Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13158.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13159. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- ITP_3381 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -1.1003 0.3736 3.4594 P -1.8606 2.2812 1.8064 P 0.4821 1.1766 5.3907 O -1.502 1.7259 3.0952 O -0.6041 0.3881 4.8261 O -0.7907 2.0525 0.8411 O -0.0907 -0.1748 2.5801 O -3.1139 1.7132 1.3651 O 0.5994 0.8348 6.7839 O 0.2206 2.5935 5.2941 O 1.7521 0.5236 -4.3509 O 1.0431 2.8921 -3.2002 O 0.6915 0.2502 -0.9242 O -2.2423 -0.506 3.4328 O -2.0452 3.6987 1.9921 O 1.7466 0.8838 4.7638 O 0.2941 -6.0375 -2.1287 N 1.4822 -1.6981 -2.0246 N -0.9014 -2.3126 -1.9104 N -1.3137 -4.5448 -2.0136 N 2.2397 -3.8117 -2.1138 C -0.8534 2.1339 -0.4894 C 1.4789 -0.2605 -2.0087 C 0.4306 1.6353 -1.191 C 0.8485 0.3962 -3.2558 C 0.3286 1.7499 -2.7334 C 0.421 -2.5275 -1.9896 C -0.0377 -4.8643 -2.0679 C 0.9025 -3.8386 -2.0606 C -1.7449 -3.3235 -1.9385 C 2.5649 -2.5063 -2.0876 H 0.286 -0.9485 2.7619 H -3.8074 1.6868 1.9045 H 0.8618 3.1777 5.4398 H 0.7736 0.0043 7.0179 H 1.9884 -0.3934 -4.6011 H 0.603 3.652 -2.7616 H -1.2269 -1.4394 -1.8332 H -1.0268 3.1744 -0.7822 H -1.6801 1.522 -0.8659 H 2.5062 0.1118 -1.9002 H 1.2853 2.2101 -0.8138 H -0.0003 -0.1984 -3.6069 H -0.7025 1.8796 -3.0783 H -2.72 -3.1523 -1.9025 H 3.5343 -2.1835 -2.1205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.457 estimate D2E/DX2 ! ! R2 R(1,5) 1.4541 estimate D2E/DX2 ! ! R3 R(1,7) 1.4468 estimate D2E/DX2 ! ! R4 R(1,14) 1.4417 estimate D2E/DX2 ! ! R5 R(2,4) 1.4484 estimate D2E/DX2 ! ! R6 R(2,6) 1.459 estimate D2E/DX2 ! ! R7 R(2,8) 1.445 estimate D2E/DX2 ! ! R8 R(2,15) 1.4415 estimate D2E/DX2 ! ! R9 R(3,5) 1.4561 estimate D2E/DX2 ! ! R10 R(3,9) 1.4393 estimate D2E/DX2 ! ! R11 R(3,10) 1.4441 estimate D2E/DX2 ! ! R12 R(3,16) 1.4414 estimate D2E/DX2 ! ! R13 R(6,22) 1.3345 estimate D2E/DX2 ! ! R14 R(7,32) 0.8795 estimate D2E/DX2 ! ! R15 R(8,33) 0.879 estimate D2E/DX2 ! ! R16 R(9,35) 0.8802 estimate D2E/DX2 ! ! R17 R(10,34) 0.8796 estimate D2E/DX2 ! ! R18 R(11,25) 1.4255 estimate D2E/DX2 ! ! R19 R(11,36) 0.9795 estimate D2E/DX2 ! ! R20 R(12,26) 1.4258 estimate D2E/DX2 ! ! R21 R(12,37) 0.9816 estimate D2E/DX2 ! ! R22 R(13,23) 1.4342 estimate D2E/DX2 ! ! R23 R(13,24) 1.4345 estimate D2E/DX2 ! ! R24 R(17,28) 1.2207 estimate D2E/DX2 ! ! R25 R(18,23) 1.4377 estimate D2E/DX2 ! ! R26 R(18,27) 1.3473 estimate D2E/DX2 ! ! R27 R(18,31) 1.3526 estimate D2E/DX2 ! ! R28 R(19,27) 1.3421 estimate D2E/DX2 ! ! R29 R(19,30) 1.3169 estimate D2E/DX2 ! ! R30 R(19,38) 0.9351 estimate D2E/DX2 ! ! R31 R(20,28) 1.3165 estimate D2E/DX2 ! ! R32 R(20,30) 1.2974 estimate D2E/DX2 ! ! R33 R(21,29) 1.3385 estimate D2E/DX2 ! ! R34 R(21,31) 1.3456 estimate D2E/DX2 ! ! R35 R(22,24) 1.5458 estimate D2E/DX2 ! ! R36 R(22,39) 1.0947 estimate D2E/DX2 ! ! R37 R(22,40) 1.0953 estimate D2E/DX2 ! ! R38 R(23,25) 1.544 estimate D2E/DX2 ! ! R39 R(23,41) 1.0981 estimate D2E/DX2 ! ! R40 R(24,26) 1.55 estimate D2E/DX2 ! ! R41 R(24,42) 1.0969 estimate D2E/DX2 ! ! R42 R(25,26) 1.5413 estimate D2E/DX2 ! ! R43 R(25,43) 1.0942 estimate D2E/DX2 ! ! R44 R(26,44) 1.095 estimate D2E/DX2 ! ! R45 R(27,29) 1.3985 estimate D2E/DX2 ! ! R46 R(28,29) 1.3914 estimate D2E/DX2 ! ! R47 R(30,45) 0.9907 estimate D2E/DX2 ! ! R48 R(31,46) 1.0223 estimate D2E/DX2 ! ! A1 A(4,1,5) 108.65 estimate D2E/DX2 ! ! A2 A(4,1,7) 113.0972 estimate D2E/DX2 ! ! A3 A(4,1,14) 110.0764 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.6876 estimate D2E/DX2 ! ! A5 A(5,1,14) 107.0816 estimate D2E/DX2 ! ! A6 A(7,1,14) 108.076 estimate D2E/DX2 ! ! A7 A(4,2,6) 110.3066 estimate D2E/DX2 ! ! A8 A(4,2,8) 109.6191 estimate D2E/DX2 ! ! A9 A(4,2,15) 107.1023 estimate D2E/DX2 ! ! A10 A(6,2,8) 111.8597 estimate D2E/DX2 ! ! A11 A(6,2,15) 109.4678 estimate D2E/DX2 ! ! A12 A(8,2,15) 108.3489 estimate D2E/DX2 ! ! A13 A(5,3,9) 107.9097 estimate D2E/DX2 ! ! A14 A(5,3,10) 111.7339 estimate D2E/DX2 ! ! A15 A(5,3,16) 112.0711 estimate D2E/DX2 ! ! A16 A(9,3,10) 108.2111 estimate D2E/DX2 ! ! A17 A(9,3,16) 107.5329 estimate D2E/DX2 ! ! A18 A(10,3,16) 109.2128 estimate D2E/DX2 ! ! A19 A(1,4,2) 130.2801 estimate D2E/DX2 ! ! A20 A(1,5,3) 128.638 estimate D2E/DX2 ! ! A21 A(2,6,22) 127.997 estimate D2E/DX2 ! ! A22 A(1,7,32) 120.4435 estimate D2E/DX2 ! ! A23 A(2,8,33) 120.5772 estimate D2E/DX2 ! ! A24 A(3,9,35) 119.835 estimate D2E/DX2 ! ! A25 A(3,10,34) 120.5706 estimate D2E/DX2 ! ! A26 A(25,11,36) 105.3968 estimate D2E/DX2 ! ! A27 A(26,12,37) 104.4298 estimate D2E/DX2 ! ! A28 A(23,13,24) 107.6402 estimate D2E/DX2 ! ! A29 A(23,18,27) 127.8399 estimate D2E/DX2 ! ! A30 A(23,18,31) 126.8593 estimate D2E/DX2 ! ! A31 A(27,18,31) 105.2995 estimate D2E/DX2 ! ! A32 A(27,19,30) 120.461 estimate D2E/DX2 ! ! A33 A(27,19,38) 119.8273 estimate D2E/DX2 ! ! A34 A(30,19,38) 119.7116 estimate D2E/DX2 ! ! A35 A(28,20,30) 123.572 estimate D2E/DX2 ! ! A36 A(29,21,31) 105.0801 estimate D2E/DX2 ! ! A37 A(6,22,24) 113.1927 estimate D2E/DX2 ! ! A38 A(6,22,39) 109.3955 estimate D2E/DX2 ! ! A39 A(6,22,40) 110.1279 estimate D2E/DX2 ! ! A40 A(24,22,39) 108.4663 estimate D2E/DX2 ! ! A41 A(24,22,40) 106.9021 estimate D2E/DX2 ! ! A42 A(39,22,40) 108.6329 estimate D2E/DX2 ! ! A43 A(13,23,18) 111.4498 estimate D2E/DX2 ! ! A44 A(13,23,25) 103.6007 estimate D2E/DX2 ! ! A45 A(13,23,41) 108.5533 estimate D2E/DX2 ! ! A46 A(18,23,25) 114.6644 estimate D2E/DX2 ! ! A47 A(18,23,41) 109.7537 estimate D2E/DX2 ! ! A48 A(25,23,41) 108.5169 estimate D2E/DX2 ! ! A49 A(13,24,22) 112.2163 estimate D2E/DX2 ! ! A50 A(13,24,26) 105.5711 estimate D2E/DX2 ! ! A51 A(13,24,42) 107.476 estimate D2E/DX2 ! ! A52 A(22,24,26) 111.9092 estimate D2E/DX2 ! ! A53 A(22,24,42) 108.7917 estimate D2E/DX2 ! ! A54 A(26,24,42) 110.7764 estimate D2E/DX2 ! ! A55 A(11,25,23) 113.5602 estimate D2E/DX2 ! ! A56 A(11,25,26) 113.3096 estimate D2E/DX2 ! ! A57 A(11,25,43) 107.0849 estimate D2E/DX2 ! ! A58 A(23,25,26) 103.7398 estimate D2E/DX2 ! ! A59 A(23,25,43) 110.1676 estimate D2E/DX2 ! ! A60 A(26,25,43) 108.9265 estimate D2E/DX2 ! ! A61 A(12,26,24) 110.6114 estimate D2E/DX2 ! ! A62 A(12,26,25) 115.06 estimate D2E/DX2 ! ! A63 A(12,26,44) 105.8947 estimate D2E/DX2 ! ! A64 A(24,26,25) 104.4853 estimate D2E/DX2 ! ! A65 A(24,26,44) 112.592 estimate D2E/DX2 ! ! A66 A(25,26,44) 108.3552 estimate D2E/DX2 ! ! A67 A(18,27,19) 132.7691 estimate D2E/DX2 ! ! A68 A(18,27,29) 107.735 estimate D2E/DX2 ! ! A69 A(19,27,29) 119.4953 estimate D2E/DX2 ! ! A70 A(17,28,20) 119.9161 estimate D2E/DX2 ! ! A71 A(17,28,29) 121.6717 estimate D2E/DX2 ! ! A72 A(20,28,29) 118.4114 estimate D2E/DX2 ! ! A73 A(21,29,27) 109.0945 estimate D2E/DX2 ! ! A74 A(21,29,28) 133.6017 estimate D2E/DX2 ! ! A75 A(27,29,28) 117.3032 estimate D2E/DX2 ! ! A76 A(19,30,20) 120.7293 estimate D2E/DX2 ! ! A77 A(19,30,45) 119.8033 estimate D2E/DX2 ! ! A78 A(20,30,45) 119.4674 estimate D2E/DX2 ! ! A79 A(18,31,21) 112.7771 estimate D2E/DX2 ! ! A80 A(18,31,46) 124.8834 estimate D2E/DX2 ! ! A81 A(21,31,46) 122.3377 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 169.2908 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 47.2523 estimate D2E/DX2 ! ! D3 D(14,1,4,2) -73.7458 estimate D2E/DX2 ! ! D4 D(4,1,5,3) -57.3128 estimate D2E/DX2 ! ! D5 D(7,1,5,3) 66.7777 estimate D2E/DX2 ! ! D6 D(14,1,5,3) -176.1766 estimate D2E/DX2 ! ! D7 D(4,1,7,32) 173.2207 estimate D2E/DX2 ! ! D8 D(5,1,7,32) 51.7653 estimate D2E/DX2 ! ! D9 D(14,1,7,32) -64.6549 estimate D2E/DX2 ! ! D10 D(6,2,4,1) -55.3635 estimate D2E/DX2 ! ! D11 D(8,2,4,1) 68.236 estimate D2E/DX2 ! ! D12 D(15,2,4,1) -174.4193 estimate D2E/DX2 ! ! D13 D(4,2,6,22) 163.4696 estimate D2E/DX2 ! ! D14 D(8,2,6,22) 41.1794 estimate D2E/DX2 ! ! D15 D(15,2,6,22) -78.9245 estimate D2E/DX2 ! ! D16 D(4,2,8,33) 48.9081 estimate D2E/DX2 ! ! D17 D(6,2,8,33) 171.5905 estimate D2E/DX2 ! ! D18 D(15,2,8,33) -67.653 estimate D2E/DX2 ! ! D19 D(9,3,5,1) -179.6473 estimate D2E/DX2 ! ! D20 D(10,3,5,1) 61.5106 estimate D2E/DX2 ! ! D21 D(16,3,5,1) -61.4396 estimate D2E/DX2 ! ! D22 D(5,3,9,35) 59.9615 estimate D2E/DX2 ! ! D23 D(10,3,9,35) -178.9742 estimate D2E/DX2 ! ! D24 D(16,3,9,35) -61.1184 estimate D2E/DX2 ! ! D25 D(5,3,10,34) -167.0118 estimate D2E/DX2 ! ! D26 D(9,3,10,34) 74.3252 estimate D2E/DX2 ! ! D27 D(16,3,10,34) -42.4503 estimate D2E/DX2 ! ! D28 D(2,6,22,24) -172.1069 estimate D2E/DX2 ! ! D29 D(2,6,22,39) 66.8174 estimate D2E/DX2 ! ! D30 D(2,6,22,40) -52.5097 estimate D2E/DX2 ! ! D31 D(36,11,25,23) 63.3419 estimate D2E/DX2 ! ! D32 D(36,11,25,26) -178.6221 estimate D2E/DX2 ! ! D33 D(36,11,25,43) -58.4954 estimate D2E/DX2 ! ! D34 D(37,12,26,24) -60.5542 estimate D2E/DX2 ! ! D35 D(37,12,26,25) -178.6449 estimate D2E/DX2 ! ! D36 D(37,12,26,44) 61.7119 estimate D2E/DX2 ! ! D37 D(24,13,23,18) -164.1034 estimate D2E/DX2 ! ! D38 D(24,13,23,25) -40.2998 estimate D2E/DX2 ! ! D39 D(24,13,23,41) 74.9055 estimate D2E/DX2 ! ! D40 D(23,13,24,22) 154.9904 estimate D2E/DX2 ! ! D41 D(23,13,24,26) 32.8343 estimate D2E/DX2 ! ! D42 D(23,13,24,42) -85.4463 estimate D2E/DX2 ! ! D43 D(27,18,23,13) 51.537 estimate D2E/DX2 ! ! D44 D(27,18,23,25) -65.7492 estimate D2E/DX2 ! ! D45 D(27,18,23,41) 171.8241 estimate D2E/DX2 ! ! D46 D(31,18,23,13) -128.9471 estimate D2E/DX2 ! ! D47 D(31,18,23,25) 113.7668 estimate D2E/DX2 ! ! D48 D(31,18,23,41) -8.6599 estimate D2E/DX2 ! ! D49 D(23,18,27,19) -1.2723 estimate D2E/DX2 ! ! D50 D(23,18,27,29) 178.4262 estimate D2E/DX2 ! ! D51 D(31,18,27,19) 179.1292 estimate D2E/DX2 ! ! D52 D(31,18,27,29) -1.1722 estimate D2E/DX2 ! ! D53 D(23,18,31,21) -178.7003 estimate D2E/DX2 ! ! D54 D(23,18,31,46) 0.8225 estimate D2E/DX2 ! ! D55 D(27,18,31,21) 0.9034 estimate D2E/DX2 ! ! D56 D(27,18,31,46) -179.5738 estimate D2E/DX2 ! ! D57 D(30,19,27,18) 177.6872 estimate D2E/DX2 ! ! D58 D(30,19,27,29) -1.9829 estimate D2E/DX2 ! ! D59 D(38,19,27,18) -2.4203 estimate D2E/DX2 ! ! D60 D(38,19,27,29) 177.9095 estimate D2E/DX2 ! ! D61 D(27,19,30,20) 1.5138 estimate D2E/DX2 ! ! D62 D(27,19,30,45) -178.4542 estimate D2E/DX2 ! ! D63 D(38,19,30,20) -178.3788 estimate D2E/DX2 ! ! D64 D(38,19,30,45) 1.6532 estimate D2E/DX2 ! ! D65 D(30,20,28,17) 179.5196 estimate D2E/DX2 ! ! D66 D(30,20,28,29) -0.7933 estimate D2E/DX2 ! ! D67 D(28,20,30,19) -0.0859 estimate D2E/DX2 ! ! D68 D(28,20,30,45) 179.8822 estimate D2E/DX2 ! ! D69 D(31,21,29,27) -0.5215 estimate D2E/DX2 ! ! D70 D(31,21,29,28) 179.184 estimate D2E/DX2 ! ! D71 D(29,21,31,18) -0.2333 estimate D2E/DX2 ! ! D72 D(29,21,31,46) -179.77 estimate D2E/DX2 ! ! D73 D(6,22,24,13) 61.8251 estimate D2E/DX2 ! ! D74 D(6,22,24,26) -179.6987 estimate D2E/DX2 ! ! D75 D(6,22,24,42) -56.9665 estimate D2E/DX2 ! ! D76 D(39,22,24,13) -176.5758 estimate D2E/DX2 ! ! D77 D(39,22,24,26) -58.0995 estimate D2E/DX2 ! ! D78 D(39,22,24,42) 64.6327 estimate D2E/DX2 ! ! D79 D(40,22,24,13) -59.6055 estimate D2E/DX2 ! ! D80 D(40,22,24,26) 58.8708 estimate D2E/DX2 ! ! D81 D(40,22,24,42) -178.397 estimate D2E/DX2 ! ! D82 D(13,23,25,11) 154.3463 estimate D2E/DX2 ! ! D83 D(13,23,25,26) 30.9091 estimate D2E/DX2 ! ! D84 D(13,23,25,43) -85.5478 estimate D2E/DX2 ! ! D85 D(18,23,25,11) -83.9785 estimate D2E/DX2 ! ! D86 D(18,23,25,26) 152.5843 estimate D2E/DX2 ! ! D87 D(18,23,25,43) 36.1274 estimate D2E/DX2 ! ! D88 D(41,23,25,11) 39.1151 estimate D2E/DX2 ! ! D89 D(41,23,25,26) -84.3221 estimate D2E/DX2 ! ! D90 D(41,23,25,43) 159.221 estimate D2E/DX2 ! ! D91 D(13,24,26,12) -136.0147 estimate D2E/DX2 ! ! D92 D(13,24,26,25) -11.6433 estimate D2E/DX2 ! ! D93 D(13,24,26,44) 105.7292 estimate D2E/DX2 ! ! D94 D(22,24,26,12) 101.632 estimate D2E/DX2 ! ! D95 D(22,24,26,25) -133.9966 estimate D2E/DX2 ! ! D96 D(22,24,26,44) -16.6241 estimate D2E/DX2 ! ! D97 D(42,24,26,12) -19.9649 estimate D2E/DX2 ! ! D98 D(42,24,26,25) 104.4065 estimate D2E/DX2 ! ! D99 D(42,24,26,44) -138.2209 estimate D2E/DX2 ! ! D100 D(11,25,26,12) -13.6712 estimate D2E/DX2 ! ! D101 D(11,25,26,24) -135.1489 estimate D2E/DX2 ! ! D102 D(11,25,26,44) 104.6018 estimate D2E/DX2 ! ! D103 D(23,25,26,12) 109.9299 estimate D2E/DX2 ! ! D104 D(23,25,26,24) -11.5477 estimate D2E/DX2 ! ! D105 D(23,25,26,44) -131.7971 estimate D2E/DX2 ! ! D106 D(43,25,26,12) -132.7442 estimate D2E/DX2 ! ! D107 D(43,25,26,24) 105.7781 estimate D2E/DX2 ! ! D108 D(43,25,26,44) -14.4712 estimate D2E/DX2 ! ! D109 D(18,27,29,21) 1.0921 estimate D2E/DX2 ! ! D110 D(18,27,29,28) -178.6679 estimate D2E/DX2 ! ! D111 D(19,27,29,21) -179.1621 estimate D2E/DX2 ! ! D112 D(19,27,29,28) 1.0779 estimate D2E/DX2 ! ! D113 D(17,28,29,21) 0.2638 estimate D2E/DX2 ! ! D114 D(17,28,29,27) 179.9506 estimate D2E/DX2 ! ! D115 D(20,28,29,21) -179.4176 estimate D2E/DX2 ! ! D116 D(20,28,29,27) 0.2693 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 255 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.636172 0.000000 3 P 2.622731 4.422170 0.000000 4 O 1.456956 1.448433 3.083456 0.000000 5 O 1.454061 3.779049 1.456137 2.364730 0.000000 6 O 3.125708 1.459039 4.804798 2.386123 4.322646 7 O 1.446791 3.124595 3.170781 2.422758 2.371698 8 O 3.199251 1.445037 5.424446 2.364663 4.475881 9 O 3.762178 5.737524 1.439303 4.337793 2.341139 10 O 3.168416 4.073448 1.444064 2.924934 2.400613 11 O 8.316217 7.352081 9.845714 8.214566 9.475620 12 O 7.435542 5.819855 8.778452 6.889820 8.567659 13 O 4.737270 4.253746 6.385924 4.810895 5.896062 14 O 1.441724 3.249516 3.753248 2.375583 2.329034 15 O 3.755276 1.441481 4.929373 2.324615 4.590032 16 O 3.172791 4.869377 1.441421 3.747901 2.403204 17 O 8.618203 9.451376 10.422090 9.528142 9.511274 18 N 6.405896 6.456446 8.015658 6.844091 7.459019 19 N 6.007494 5.986457 8.209424 6.459585 7.263787 20 N 7.361381 7.841287 9.528010 8.090548 8.462773 21 N 7.728706 8.324894 9.180948 8.473430 8.595797 22 C 4.330432 2.511344 6.105371 3.665584 5.600403 23 C 6.079019 5.671639 7.603288 6.235491 7.174543 24 C 5.055864 3.827687 6.597866 4.702623 6.231501 25 C 6.992299 6.043039 8.689375 6.901315 8.211408 26 C 6.502825 5.068004 8.145750 6.109358 7.737601 27 C 6.357856 6.537500 8.257900 6.902502 7.483670 28 C 7.688677 8.330146 9.612147 8.498971 8.685376 29 C 7.226634 7.748572 8.991709 7.957861 8.219579 30 C 6.574297 6.741686 8.884121 7.133973 7.799821 31 C 7.245462 7.593974 8.592251 7.830237 8.137528 32 H 2.038696 3.993975 3.386015 3.234262 2.615282 33 H 3.386827 2.037883 5.551009 2.595027 4.525870 34 H 3.954086 4.627826 2.037396 3.632138 3.210508 35 H 4.038664 6.267616 2.026583 4.850756 2.617126 36 H 8.666027 7.938787 10.225943 8.712483 9.808359 37 H 7.235328 5.367964 8.520693 6.514829 8.347654 38 H 5.595946 5.243198 7.870760 5.863781 6.933535 39 H 5.083410 2.862495 6.661282 4.166317 6.276557 40 H 4.512561 2.783910 6.628684 3.970341 5.902743 41 H 6.465346 6.124877 7.641204 6.604923 7.415755 42 H 5.227242 4.094776 6.341062 4.825326 6.220771 43 H 7.174244 6.238024 9.114831 7.132754 8.474907 44 H 6.720700 5.036147 8.580294 6.226952 8.044488 45 H 6.618563 6.634563 9.065516 7.089243 7.892118 46 H 7.691135 8.028638 8.776350 8.237187 8.484971 6 7 8 9 10 6 O 0.000000 7 O 2.911183 0.000000 8 O 2.405610 3.765701 0.000000 9 O 6.223507 4.378066 6.627486 0.000000 10 O 4.598328 3.889240 5.227892 2.335812 0.000000 11 O 5.979986 7.205722 7.600379 11.198631 9.982785 12 O 4.516620 6.641027 6.285890 10.203509 8.539251 13 O 2.926002 3.615602 4.675717 7.730786 6.661836 14 O 3.920456 2.337985 3.155934 4.593787 4.374610 15 O 2.368237 4.378335 2.340397 6.177150 4.154338 16 O 4.815737 3.043822 5.988616 2.323634 2.352226 17 O 8.685885 7.529417 9.159392 11.258604 11.384091 18 N 5.238827 5.098796 6.652155 9.207855 8.577461 19 N 5.161115 5.039049 5.641908 9.367464 8.788260 20 N 7.207441 6.457144 7.336136 10.487900 10.330144 21 N 7.232123 6.378911 8.443240 10.171018 9.999017 22 C 1.334462 3.915819 2.953984 7.529886 5.900303 23 C 4.315369 4.850575 6.030906 8.904101 7.941003 24 C 2.407293 4.215378 4.370720 8.016753 6.558870 25 C 4.713268 5.938507 6.227987 10.052363 8.850038 26 C 3.757852 5.666883 5.352556 9.565027 8.072427 27 C 5.518830 5.165190 6.460114 9.397403 8.906014 28 C 7.541314 6.602887 8.031936 10.547038 10.482583 29 C 6.781729 5.995496 7.660899 10.007883 9.794310 30 C 6.126830 5.750516 6.177077 9.943212 9.549062 31 C 6.373382 5.854530 7.872362 9.681408 9.273252 32 H 3.722198 0.879526 4.538173 4.410767 4.354547 33 H 3.219477 4.211395 0.878972 6.629807 5.341936 34 H 5.014466 4.508259 5.878276 2.713787 0.879577 35 H 6.692908 4.524728 7.070159 0.880245 3.159312 36 H 6.582049 7.479310 8.128147 11.534991 10.486261 37 H 4.180939 6.607524 5.882512 9.952547 8.133938 38 H 4.419900 4.729417 4.871219 9.097350 8.316126 39 H 1.987336 4.837198 3.331965 8.084808 6.230158 40 H 1.996575 4.156951 2.658891 8.011729 6.535011 41 H 4.706442 5.186436 6.694191 8.920326 7.946116 42 H 2.659569 4.370318 4.934316 7.751578 6.211845 43 H 5.047374 6.187705 6.170049 10.459248 9.331201 44 H 3.924203 6.050814 5.058294 10.002477 8.453334 45 H 6.191888 5.989360 5.874135 10.117753 9.667078 46 H 6.739466 6.266669 8.457674 9.849473 9.422135 11 12 13 14 15 11 O 0.000000 12 O 2.727010 0.000000 13 O 3.597484 3.504773 0.000000 14 O 8.809160 8.144791 5.306832 0.000000 15 O 8.045769 6.094931 5.280766 4.449041 0.000000 16 O 9.121816 8.243390 5.819624 4.428818 5.475740 17 O 7.078981 9.024792 6.414353 8.243852 10.828061 18 N 3.228075 4.758653 2.373175 6.713882 7.596175 19 N 4.587061 5.703820 3.174565 5.797551 7.257652 20 N 6.367949 7.891135 5.310334 6.843791 9.194347 21 N 4.902774 6.895872 4.506784 7.860073 9.572089 22 C 4.928781 3.394115 2.474690 4.927653 3.166517 23 C 2.485026 3.398306 1.434208 6.596781 6.640854 24 C 3.601001 2.447772 1.434487 5.754050 4.529827 25 C 1.425471 2.504092 2.341436 7.423232 6.842548 26 C 2.479208 1.425845 2.377814 7.051286 5.635876 27 C 4.081271 5.587900 2.987284 6.370404 7.791126 28 C 6.119227 7.912773 5.291303 7.356136 9.687034 29 C 4.999608 6.827941 4.249025 7.153561 9.051199 30 C 5.731393 6.928096 4.442542 6.085768 8.053017 31 C 3.868264 5.718083 3.530074 7.588491 8.740652 32 H 7.410024 7.132324 3.897261 2.652963 5.255811 33 H 8.449326 7.144093 5.505040 3.097355 2.675960 34 H 10.183059 8.646620 7.007122 5.218537 4.539683 35 H 11.422642 10.621751 7.946330 4.712643 6.844917 36 H 0.979452 3.694675 3.951679 9.080476 8.745599 37 H 3.692315 0.981583 3.867314 7.984691 5.441765 38 H 4.366534 5.077744 2.713169 5.443623 6.457756 39 H 5.242580 3.195450 3.394652 5.726169 3.001461 40 H 4.992196 3.839525 2.691721 4.786196 3.611023 41 H 2.596955 3.400107 2.065155 7.167344 6.980766 42 H 3.946297 2.493730 2.050852 6.152623 4.602308 43 H 2.036106 3.287138 2.806547 7.394495 7.121643 44 H 3.079498 2.021666 3.039462 7.103274 5.551660 45 H 6.285426 7.237383 4.916544 5.974657 7.909454 46 H 3.934376 5.756175 3.928809 8.186712 9.090906 16 17 18 19 20 16 O 0.000000 17 O 9.875257 0.000000 18 N 7.267633 4.500312 0.000000 19 N 7.859632 3.918132 2.464184 0.000000 20 N 9.206969 2.196912 3.990098 2.272302 0.000000 21 N 8.342197 2.956310 2.247013 3.486428 3.629618 22 C 5.993235 8.412838 4.743004 4.668287 6.865865 23 C 6.873707 5.898464 1.437692 3.144297 5.114085 24 C 6.144612 7.731091 3.593370 4.228200 6.474016 25 C 8.084449 6.555167 2.510682 3.494259 5.534587 26 C 7.679119 7.810919 3.704308 4.323672 6.545113 27 C 7.681315 3.515047 1.347321 1.342087 2.660688 28 C 9.104752 1.220732 3.512377 2.698510 1.316512 29 C 8.341822 2.282531 2.217902 2.367550 2.326472 30 C 8.649438 3.399925 3.614348 1.316891 1.297362 31 C 7.687917 4.198523 1.352551 3.476227 4.382293 32 H 3.081928 7.058042 4.990328 5.010097 6.188523 33 H 6.298200 9.630878 7.407783 6.244477 7.771929 34 H 2.549867 11.938358 8.937314 9.342254 10.950935 35 H 2.607914 10.972400 9.228602 9.374870 10.325654 36 H 9.454685 6.390562 2.932036 4.390232 5.901961 37 H 8.099531 9.715060 5.471721 6.210009 8.451081 38 H 7.599959 4.852142 2.728146 0.935087 3.111846 39 H 6.610349 9.403028 5.619599 5.603189 7.822065 40 H 6.621412 7.914428 4.659589 4.049878 6.185267 41 H 6.751435 6.539074 2.083216 4.182052 6.023987 42 H 5.751651 8.410371 4.096197 5.141887 7.336416 43 H 8.619248 6.030492 2.636395 2.856560 4.811945 44 H 8.275762 8.035884 4.322399 4.356385 6.540647 45 H 8.982214 4.178558 4.448381 2.003114 1.982190 46 H 7.745824 5.035105 2.110906 4.442549 5.393540 21 22 23 24 25 21 N 0.000000 22 C 6.896093 0.000000 23 C 3.633302 3.671655 0.000000 24 C 5.813279 1.545801 2.315518 0.000000 25 C 4.576683 3.683617 1.543994 2.444056 0.000000 26 C 5.913341 2.565174 2.426950 1.550011 1.541331 27 C 2.229858 5.059975 2.501761 4.238721 3.214660 28 C 2.509308 7.220238 4.847531 6.575185 5.465283 29 C 1.338528 6.420484 3.624601 5.562596 4.400562 30 C 4.018222 5.716457 4.447447 5.466375 4.721988 31 C 1.345552 5.980842 2.495844 4.744679 3.568645 32 H 5.982249 4.622810 4.965378 4.724653 6.191715 33 H 9.107560 3.828416 6.859306 5.248373 7.069070 34 H 10.383024 6.259939 8.226918 6.821469 9.129643 35 H 10.004961 7.971316 9.057984 8.376386 10.281445 36 H 4.234925 5.600817 2.645334 4.262763 1.932012 37 H 7.668458 3.096550 4.079426 2.561949 3.302232 38 H 4.209971 3.835854 2.956680 3.551550 3.114563 39 H 7.826160 1.094733 4.425084 2.158694 4.165794 40 H 6.735758 1.095266 3.802970 2.138593 3.656893 41 H 3.938337 4.167272 1.098055 2.670605 2.160209 42 H 6.234016 2.164504 2.751205 1.096899 3.073173 43 H 4.505872 3.985751 2.178562 3.063446 1.094204 44 H 6.479020 2.605733 3.237681 2.214836 2.153505 45 H 5.007802 5.781432 5.099465 5.775260 5.211283 46 H 2.080161 6.368072 2.816930 5.008009 3.893235 26 27 28 29 30 26 C 0.000000 27 C 4.342571 0.000000 28 C 6.657680 2.382681 0.000000 29 C 5.658034 1.398523 1.391434 0.000000 30 C 5.538109 2.308105 2.303333 2.699808 0.000000 31 C 4.851117 2.146243 3.511991 2.130569 4.389126 32 H 6.122214 5.008814 6.226174 5.655905 5.644372 33 H 6.214547 7.127672 8.538590 8.272558 6.642715 34 H 8.314091 9.377611 11.038497 10.270644 10.173485 35 H 9.916300 9.363194 10.339886 9.859192 9.881002 36 H 3.291956 3.719013 5.523688 4.416189 5.441733 37 H 1.921998 6.230195 8.568494 7.529289 7.405925 38 H 3.660816 1.980908 3.633073 3.215932 1.956846 39 H 2.770107 6.005464 8.200734 7.385030 6.638931 40 H 2.752157 4.698486 6.702769 6.069033 4.963219 41 H 2.849480 3.364811 5.591165 4.266526 5.465767 42 H 2.193610 4.957255 7.305493 6.187715 6.408416 43 H 2.160336 2.866681 4.913303 4.056741 3.948853 44 H 1.094964 4.676543 6.851500 6.025741 5.427522 45 H 5.832317 3.203723 3.186383 3.690326 0.990669 46 H 5.111144 3.134981 4.466390 3.109552 5.403950 31 32 33 34 35 31 C 0.000000 32 H 5.580123 0.000000 33 H 8.609597 4.943265 0.000000 34 H 9.584892 4.952597 6.043390 0.000000 35 H 9.613636 4.388521 7.068467 3.545229 0.000000 36 H 3.333824 7.577603 8.957754 10.716420 11.689100 37 H 6.498306 7.195425 6.714620 8.219179 10.439034 38 H 3.947245 4.862591 5.513847 8.864356 9.188484 39 H 6.846512 5.593067 4.142831 6.502315 8.610025 40 H 5.978275 4.809351 3.496810 6.997460 8.395139 41 H 2.625455 5.271499 7.537766 8.122770 9.085481 42 H 5.050185 4.874524 5.796429 6.342170 8.152479 43 H 3.770269 6.419208 6.958701 9.694537 10.654876 44 H 5.558193 6.563781 5.874170 8.757290 10.374434 45 H 5.327452 5.970712 6.252406 10.334774 10.086769 46 H 1.022262 5.992871 9.223904 9.645873 9.793788 36 37 38 39 40 36 H 0.000000 37 H 4.654928 0.000000 38 H 4.369616 5.489336 0.000000 39 H 6.033625 2.608136 4.736221 0.000000 40 H 5.574798 3.652824 3.148166 1.778829 0.000000 41 H 2.796105 4.110620 4.043111 4.807445 4.536910 42 H 4.649323 2.517644 4.546336 2.505330 3.044634 43 H 2.231902 3.987992 2.488100 4.517567 3.646174 44 H 3.837498 2.223967 3.583438 2.655890 2.445055 45 H 6.087939 7.620950 2.273362 6.644481 4.899491 46 H 3.427483 6.561752 4.827551 7.162526 6.518797 41 42 43 44 45 41 H 0.000000 42 H 2.659647 0.000000 43 H 3.048211 3.905771 0.000000 44 H 3.848219 3.031260 2.256233 0.000000 45 H 6.161779 6.781079 4.362026 5.547326 0.000000 46 H 2.524663 5.105799 4.317801 5.947826 6.332643 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.747277 -0.998233 0.612586 2 15 0 2.343211 1.501217 1.346670 3 15 0 4.567269 -1.302352 -1.251243 4 8 0 3.139223 0.373722 0.907267 5 8 0 3.862960 -1.672385 -0.031669 6 8 0 1.239239 1.732934 0.421280 7 8 0 1.573665 -1.084909 -0.229035 8 8 0 1.876008 1.269475 2.694315 9 8 0 5.591726 -2.285600 -1.486408 10 8 0 5.200823 -0.010201 -1.131765 11 8 0 -4.363635 2.840971 -1.350808 12 8 0 -2.128703 4.370010 -1.028774 13 8 0 -1.371558 0.968356 -0.656055 14 8 0 2.473193 -1.708473 1.836925 15 8 0 3.209878 2.653004 1.358615 16 8 0 3.696466 -1.299287 -2.399889 17 8 0 -5.364359 -3.908353 0.535231 18 7 0 -3.373989 -0.222118 -1.108822 19 7 0 -3.214556 -0.722877 1.298671 20 7 0 -4.310967 -2.602386 1.953412 21 7 0 -4.575621 -2.049589 -1.624087 22 6 0 0.136264 2.456494 0.623012 23 6 0 -2.671611 1.023275 -1.259212 24 6 0 -0.900587 2.315945 -0.514830 25 6 0 -3.342551 2.229112 -0.566598 26 6 0 -2.165176 3.173495 -0.254141 27 6 0 -3.582768 -0.921780 0.023503 28 6 0 -4.700796 -2.902864 0.732367 29 6 0 -4.343445 -2.048174 -0.305850 30 6 0 -3.597213 -1.558180 2.242092 31 6 0 -3.976501 -0.936952 -2.086261 32 1 0 1.304567 -1.862454 -0.539798 33 1 0 2.433324 1.009232 3.322220 34 1 0 5.511100 0.403405 -1.843322 35 1 0 5.370746 -3.130463 -1.596896 36 1 0 -5.054236 2.154984 -1.459523 37 1 0 -1.319948 4.834744 -0.723091 38 1 0 -2.681340 0.012872 1.519447 39 1 0 0.406766 3.513101 0.717081 40 1 0 -0.359373 2.138593 1.546532 41 1 0 -2.552415 1.255680 -2.325751 42 1 0 -0.426270 2.600102 -1.462176 43 1 0 -3.804640 1.914717 0.374099 44 1 0 -2.248071 3.494317 0.789481 45 1 0 -3.338988 -1.389464 3.183517 46 1 0 -3.994734 -0.676387 -3.074589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1736937 0.0720689 0.0618356 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4225.9669923260 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.10739088 A.U. after 18 cycles Convg = 0.4625D-08 -V/T = 2.0043 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26548 -77.24879 -77.24680 -19.25970 -19.25716 Alpha occ. eigenvalues -- -19.23124 -19.22055 -19.21909 -19.21584 -19.21281 Alpha occ. eigenvalues -- -19.21186 -19.19092 -19.18598 -19.08847 -19.08264 Alpha occ. eigenvalues -- -19.07205 -19.07201 -14.44532 -14.42554 -14.33678 Alpha occ. eigenvalues -- -14.31408 -10.33201 -10.30406 -10.29273 -10.29135 Alpha occ. eigenvalues -- -10.28990 -10.28698 -10.27957 -10.26524 -10.24902 Alpha occ. eigenvalues -- -10.21242 -6.72652 -6.70943 -6.70895 -4.89091 Alpha occ. eigenvalues -- -4.88935 -4.88540 -4.87395 -4.87282 -4.87225 Alpha occ. eigenvalues -- -4.87171 -4.86829 -4.86826 -1.26821 -1.23130 Alpha occ. eigenvalues -- -1.18600 -1.16314 -1.14790 -1.14055 -1.13505 Alpha occ. eigenvalues -- -1.11446 -1.08087 -1.06539 -1.05245 -1.04090 Alpha occ. eigenvalues -- -1.00174 -0.98286 -0.96469 -0.95873 -0.92581 Alpha occ. eigenvalues -- -0.90532 -0.83899 -0.81289 -0.80353 -0.79636 Alpha occ. eigenvalues -- -0.76746 -0.74906 -0.70980 -0.70258 -0.69631 Alpha occ. eigenvalues -- -0.69157 -0.68808 -0.67452 -0.66981 -0.65686 Alpha occ. eigenvalues -- -0.64074 -0.61863 -0.60653 -0.58572 -0.57982 Alpha occ. eigenvalues -- -0.56992 -0.56512 -0.55366 -0.54887 -0.54375 Alpha occ. eigenvalues -- -0.52999 -0.52660 -0.52361 -0.50852 -0.50582 Alpha occ. eigenvalues -- -0.49884 -0.49310 -0.49203 -0.48365 -0.47908 Alpha occ. eigenvalues -- -0.47497 -0.47039 -0.46701 -0.46107 -0.44742 Alpha occ. eigenvalues -- -0.43989 -0.43860 -0.43509 -0.42565 -0.42438 Alpha occ. eigenvalues -- -0.41839 -0.41217 -0.39245 -0.39037 -0.38627 Alpha occ. eigenvalues -- -0.37814 -0.37393 -0.36299 -0.36128 -0.34845 Alpha occ. eigenvalues -- -0.32792 -0.31836 -0.30584 -0.30124 -0.29592 Alpha occ. eigenvalues -- -0.29325 -0.28834 -0.28721 -0.28689 -0.28242 Alpha occ. eigenvalues -- -0.27995 -0.27063 -0.26212 -0.21952 -0.21491 Alpha virt. eigenvalues -- -0.03800 -0.00805 0.00628 0.01488 0.01723 Alpha virt. eigenvalues -- 0.02488 0.04268 0.04741 0.05895 0.06135 Alpha virt. eigenvalues -- 0.07180 0.07505 0.08731 0.09837 0.10707 Alpha virt. eigenvalues -- 0.10753 0.11015 0.11619 0.12224 0.13427 Alpha virt. eigenvalues -- 0.13855 0.13976 0.14351 0.15559 0.16553 Alpha virt. eigenvalues -- 0.16709 0.17326 0.17484 0.18122 0.18722 Alpha virt. eigenvalues -- 0.19490 0.19632 0.20579 0.21129 0.21587 Alpha virt. eigenvalues -- 0.21869 0.22486 0.23160 0.24112 0.24391 Alpha virt. eigenvalues -- 0.25208 0.25907 0.27221 0.27543 0.29055 Alpha virt. eigenvalues -- 0.30506 0.31822 0.32235 0.33322 0.33742 Alpha virt. eigenvalues -- 0.34083 0.35064 0.35488 0.36332 0.37822 Alpha virt. eigenvalues -- 0.40304 0.40460 0.40953 0.42035 0.42505 Alpha virt. eigenvalues -- 0.42602 0.44466 0.44982 0.46455 0.47525 Alpha virt. eigenvalues -- 0.48777 0.49754 0.50593 0.52555 0.54079 Alpha virt. eigenvalues -- 0.54769 0.55204 0.55913 0.56682 0.57216 Alpha virt. eigenvalues -- 0.57522 0.58161 0.58531 0.59242 0.59599 Alpha virt. eigenvalues -- 0.60421 0.61018 0.61875 0.62530 0.62641 Alpha virt. eigenvalues -- 0.63694 0.64393 0.64469 0.65371 0.67109 Alpha virt. eigenvalues -- 0.68398 0.69210 0.70066 0.71063 0.72116 Alpha virt. eigenvalues -- 0.72959 0.74027 0.74370 0.75830 0.76368 Alpha virt. eigenvalues -- 0.76838 0.77585 0.77795 0.77965 0.78840 Alpha virt. eigenvalues -- 0.79503 0.80255 0.81293 0.81396 0.82005 Alpha virt. eigenvalues -- 0.83273 0.83374 0.83570 0.84089 0.84317 Alpha virt. eigenvalues -- 0.84666 0.85755 0.86309 0.86928 0.87314 Alpha virt. eigenvalues -- 0.88276 0.88777 0.89374 0.89584 0.91031 Alpha virt. eigenvalues -- 0.92393 0.92525 0.93971 0.94563 0.95229 Alpha virt. eigenvalues -- 0.95489 0.95698 0.96049 0.96403 0.97152 Alpha virt. eigenvalues -- 0.97511 0.98237 0.99615 1.00319 1.00529 Alpha virt. eigenvalues -- 1.01559 1.01714 1.02630 1.03258 1.03764 Alpha virt. eigenvalues -- 1.04144 1.04860 1.05555 1.05991 1.07258 Alpha virt. eigenvalues -- 1.07495 1.08210 1.08523 1.09195 1.11481 Alpha virt. eigenvalues -- 1.11789 1.12163 1.13949 1.14581 1.15339 Alpha virt. eigenvalues -- 1.15869 1.16476 1.17056 1.18623 1.18875 Alpha virt. eigenvalues -- 1.19525 1.19867 1.23113 1.23382 1.23656 Alpha virt. eigenvalues -- 1.24333 1.24771 1.25299 1.25865 1.26295 Alpha virt. eigenvalues -- 1.27048 1.27966 1.28780 1.29513 1.30213 Alpha virt. eigenvalues -- 1.30302 1.31298 1.31690 1.32864 1.33531 Alpha virt. eigenvalues -- 1.33794 1.34367 1.35761 1.37817 1.38033 Alpha virt. eigenvalues -- 1.38843 1.39345 1.39797 1.41269 1.42872 Alpha virt. eigenvalues -- 1.43703 1.43956 1.45871 1.47118 1.47292 Alpha virt. eigenvalues -- 1.47492 1.47911 1.49039 1.50486 1.52558 Alpha virt. eigenvalues -- 1.54366 1.56566 1.56740 1.58789 1.59937 Alpha virt. eigenvalues -- 1.61329 1.62216 1.63104 1.63475 1.63993 Alpha virt. eigenvalues -- 1.64485 1.65280 1.65797 1.67181 1.68689 Alpha virt. eigenvalues -- 1.71009 1.71633 1.71702 1.73511 1.73807 Alpha virt. eigenvalues -- 1.74464 1.74862 1.75399 1.76376 1.76938 Alpha virt. eigenvalues -- 1.77422 1.78043 1.78777 1.79057 1.80182 Alpha virt. eigenvalues -- 1.81789 1.83060 1.84530 1.85899 1.86429 Alpha virt. eigenvalues -- 1.86817 1.86853 1.87539 1.88478 1.89077 Alpha virt. eigenvalues -- 1.89521 1.89907 1.90360 1.90629 1.91056 Alpha virt. eigenvalues -- 1.91794 1.92165 1.94386 1.95691 1.96613 Alpha virt. eigenvalues -- 1.97029 1.99444 2.00609 2.01531 2.02928 Alpha virt. eigenvalues -- 2.04934 2.05195 2.07269 2.09288 2.09630 Alpha virt. eigenvalues -- 2.10157 2.10584 2.11277 2.12400 2.14652 Alpha virt. eigenvalues -- 2.15358 2.15787 2.17288 2.17713 2.17981 Alpha virt. eigenvalues -- 2.19460 2.20205 2.20929 2.21229 2.23274 Alpha virt. eigenvalues -- 2.24080 2.24749 2.25670 2.27171 2.27633 Alpha virt. eigenvalues -- 2.28854 2.28978 2.29755 2.31575 2.32516 Alpha virt. eigenvalues -- 2.34478 2.35292 2.36080 2.36976 2.41035 Alpha virt. eigenvalues -- 2.42515 2.43813 2.45982 2.47494 2.47770 Alpha virt. eigenvalues -- 2.48691 2.49245 2.51229 2.51668 2.53728 Alpha virt. eigenvalues -- 2.54285 2.55282 2.56684 2.58240 2.60144 Alpha virt. eigenvalues -- 2.60980 2.62456 2.64026 2.65844 2.67162 Alpha virt. eigenvalues -- 2.69283 2.70723 2.72365 2.73531 2.75025 Alpha virt. eigenvalues -- 2.75353 2.75491 2.77067 2.78783 2.79662 Alpha virt. eigenvalues -- 2.80329 2.81702 2.82377 2.85213 2.86329 Alpha virt. eigenvalues -- 2.86617 2.88569 2.89623 2.90849 2.94685 Alpha virt. eigenvalues -- 2.94703 2.96846 2.98714 2.99132 3.02886 Alpha virt. eigenvalues -- 3.05461 3.07422 3.08517 3.22619 3.36808 Alpha virt. eigenvalues -- 3.38786 3.40285 3.45379 3.60304 3.65993 Alpha virt. eigenvalues -- 3.66966 3.73540 3.79754 3.82822 3.87248 Alpha virt. eigenvalues -- 3.91491 3.92490 3.95282 3.96498 3.98019 Alpha virt. eigenvalues -- 4.01488 4.04120 4.11460 4.13231 4.18444 Alpha virt. eigenvalues -- 4.21338 4.22407 4.25709 4.28457 4.30421 Alpha virt. eigenvalues -- 4.32918 4.39862 4.48453 4.58358 4.63367 Alpha virt. eigenvalues -- 4.72367 4.84699 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.887212 2 P 0.867319 3 P 0.795230 4 O -0.311060 5 O -0.300109 6 O -0.371454 7 O -0.517654 8 O -0.524699 9 O -0.478027 10 O -0.507758 11 O -0.601537 12 O -0.602573 13 O -0.515929 14 O -0.539194 15 O -0.531326 16 O -0.581830 17 O -0.499487 18 N -0.482397 19 N -0.635063 20 N -0.457834 21 N -0.483612 22 C -0.060437 23 C 0.229611 24 C 0.104210 25 C 0.104756 26 C 0.077599 27 C 0.551343 28 C 0.518468 29 C 0.187371 30 C 0.224667 31 C 0.170901 32 H 0.461459 33 H 0.458356 34 H 0.463932 35 H 0.454039 36 H 0.405284 37 H 0.400485 38 H 0.322125 39 H 0.172390 40 H 0.155582 41 H 0.182588 42 H 0.174156 43 H 0.138276 44 H 0.142635 45 H 0.176918 46 H 0.175066 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.887212 2 P 0.867319 3 P 0.795230 4 O -0.311060 5 O -0.300109 6 O -0.371454 7 O -0.056195 8 O -0.066342 9 O -0.023988 10 O -0.043826 11 O -0.196253 12 O -0.202088 13 O -0.515929 14 O -0.539194 15 O -0.531326 16 O -0.581830 17 O -0.499487 18 N -0.482397 19 N -0.312939 20 N -0.457834 21 N -0.483612 22 C 0.267535 23 C 0.412199 24 C 0.278366 25 C 0.243033 26 C 0.220235 27 C 0.551343 28 C 0.518468 29 C 0.187371 30 C 0.401585 31 C 0.345966 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 17078.5161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2193 Y= 6.7060 Z= -0.2014 Tot= 9.1482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.206852031 RMS 0.041725276 Step number 1 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00292 0.00947 0.01193 0.01350 Eigenvalues --- 0.01355 0.01804 0.02259 0.02282 0.02344 Eigenvalues --- 0.02355 0.02397 0.02405 0.02559 0.02561 Eigenvalues --- 0.02621 0.02847 0.02899 0.03020 0.03564 Eigenvalues --- 0.04298 0.04835 0.04941 0.04962 0.05165 Eigenvalues --- 0.05278 0.05279 0.05305 0.05316 0.05343 Eigenvalues --- 0.05418 0.05440 0.05463 0.05476 0.05539 Eigenvalues --- 0.05732 0.06065 0.06111 0.06368 0.07632 Eigenvalues --- 0.08522 0.10693 0.11853 0.12687 0.12693 Eigenvalues --- 0.13255 0.13557 0.14107 0.14744 0.14993 Eigenvalues --- 0.15137 0.15357 0.15810 0.15908 0.15925 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16737 Eigenvalues --- 0.19148 0.20191 0.22133 0.22392 0.22448 Eigenvalues --- 0.22533 0.22639 0.22648 0.22764 0.22827 Eigenvalues --- 0.23649 0.24418 0.24998 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25869 Eigenvalues --- 0.27285 0.27951 0.28011 0.33898 0.34027 Eigenvalues --- 0.34211 0.34245 0.34271 0.34331 0.38088 Eigenvalues --- 0.38187 0.39708 0.39904 0.41592 0.41647 Eigenvalues --- 0.43979 0.45175 0.49367 0.49725 0.51079 Eigenvalues --- 0.51491 0.51613 0.54119 0.55591 0.56648 Eigenvalues --- 0.58464 0.60254 0.61196 0.61242 0.66179 Eigenvalues --- 0.76881 0.77104 0.77121 0.77306 0.92014 Eigenvalues --- 0.92899 0.93250 0.94149 0.95060 0.96643 Eigenvalues --- 0.97387 0.98190 0.98640 0.99732 0.99846 Eigenvalues --- 0.99874 1.008791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.480D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.368D+00. Angle between NR and scaled steps= 44.63 degrees. Angle between quadratic step and forces= 7.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05713847 RMS(Int)= 0.00030441 Iteration 2 RMS(Cart)= 0.00086012 RMS(Int)= 0.00004646 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00004646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75325 0.17416 0.00000 0.07582 0.07582 2.82907 R2 2.74778 0.19731 0.00000 0.08544 0.08544 2.83321 R3 2.73404 0.16209 0.00000 0.06921 0.06921 2.80325 R4 2.72446 0.06541 0.00000 0.02765 0.02765 2.75212 R5 2.73714 0.20685 0.00000 0.08861 0.08861 2.82575 R6 2.75718 0.14126 0.00000 0.06174 0.06174 2.81892 R7 2.73072 0.17423 0.00000 0.07414 0.07414 2.80487 R8 2.72400 0.06842 0.00000 0.02891 0.02891 2.75292 R9 2.75170 0.18802 0.00000 0.08173 0.08173 2.83343 R10 2.71989 0.19045 0.00000 0.08013 0.08013 2.80002 R11 2.72888 0.16589 0.00000 0.07046 0.07046 2.79935 R12 2.72389 0.07410 0.00000 0.03131 0.03131 2.75520 R13 2.52177 0.07224 0.00000 0.03700 0.03700 2.55876 R14 1.66206 0.11840 0.00000 0.05535 0.05535 1.71741 R15 1.66102 0.11970 0.00000 0.05591 0.05591 1.71692 R16 1.66342 0.11641 0.00000 0.05448 0.05448 1.71790 R17 1.66216 0.11682 0.00000 0.05461 0.05461 1.71677 R18 2.69375 -0.00769 0.00000 -0.00431 -0.00431 2.68944 R19 1.85090 -0.00705 0.00000 -0.00374 -0.00374 1.84715 R20 2.69446 -0.00060 0.00000 -0.00034 -0.00034 2.69412 R21 1.85492 -0.01046 0.00000 -0.00557 -0.00557 1.84936 R22 2.71026 -0.00480 0.00000 -0.00286 -0.00286 2.70740 R23 2.71079 0.00033 0.00000 0.00014 0.00014 2.71092 R24 2.30685 0.02744 0.00000 0.01184 0.01184 2.31868 R25 2.71684 -0.00025 0.00000 -0.00014 -0.00014 2.71670 R26 2.54607 0.02165 0.00000 0.01137 0.01137 2.55744 R27 2.55595 0.03226 0.00000 0.01686 0.01685 2.57280 R28 2.53618 0.03171 0.00000 0.01609 0.01608 2.55225 R29 2.48856 0.05960 0.00000 0.02985 0.02984 2.51841 R30 1.76706 0.08858 0.00000 0.04474 0.04474 1.81180 R31 2.48785 0.08701 0.00000 0.04389 0.04390 2.53175 R32 2.45166 0.00502 0.00000 0.00270 0.00271 2.45437 R33 2.52945 0.03632 0.00000 0.01863 0.01863 2.54808 R34 2.54273 -0.02820 0.00000 -0.01474 -0.01475 2.52798 R35 2.92114 -0.01291 0.00000 -0.00783 -0.00783 2.91331 R36 2.06874 0.00359 0.00000 0.00210 0.00210 2.07084 R37 2.06975 0.00332 0.00000 0.00194 0.00194 2.07169 R38 2.91773 0.00061 0.00000 0.00040 0.00040 2.91813 R39 2.07502 -0.00021 0.00000 -0.00012 -0.00012 2.07490 R40 2.92910 0.00097 0.00000 0.00064 0.00064 2.92973 R41 2.07284 0.00131 0.00000 0.00077 0.00077 2.07361 R42 2.91269 -0.00328 0.00000 -0.00187 -0.00187 2.91082 R43 2.06775 0.00347 0.00000 0.00203 0.00203 2.06977 R44 2.06918 0.00349 0.00000 0.00204 0.00204 2.07122 R45 2.64283 -0.00056 0.00000 -0.00051 -0.00051 2.64231 R46 2.62943 0.06824 0.00000 0.03716 0.03716 2.66659 R47 1.87209 0.08808 0.00000 0.04731 0.04731 1.91941 R48 1.93179 0.04976 0.00000 0.02753 0.02753 1.95932 A1 1.89630 -0.01381 0.00000 -0.00945 -0.00961 1.88669 A2 1.97392 -0.03399 0.00000 -0.02200 -0.02210 1.95182 A3 1.92120 0.00951 0.00000 0.00630 0.00640 1.92759 A4 1.91441 0.00043 0.00000 -0.00020 -0.00045 1.91396 A5 1.86893 0.01158 0.00000 0.00804 0.00800 1.87692 A6 1.88628 0.02884 0.00000 0.01900 0.01900 1.90528 A7 1.92521 -0.02079 0.00000 -0.01387 -0.01406 1.91115 A8 1.91321 -0.00319 0.00000 -0.00268 -0.00296 1.91026 A9 1.86929 0.01065 0.00000 0.00740 0.00740 1.87669 A10 1.95232 -0.02864 0.00000 -0.01864 -0.01879 1.93353 A11 1.91057 0.01945 0.00000 0.01282 0.01291 1.92348 A12 1.89104 0.02518 0.00000 0.01674 0.01677 1.90782 A13 1.88338 -0.00752 0.00000 -0.00533 -0.00549 1.87789 A14 1.95013 -0.03193 0.00000 -0.02089 -0.02099 1.92913 A15 1.95601 -0.00250 0.00000 -0.00144 -0.00139 1.95462 A16 1.88864 -0.00823 0.00000 -0.00549 -0.00569 1.88295 A17 1.87680 0.02746 0.00000 0.01830 0.01827 1.89507 A18 1.90612 0.02425 0.00000 0.01585 0.01581 1.92193 A19 2.27382 0.04069 0.00000 0.02515 0.02515 2.29897 A20 2.24516 0.04348 0.00000 0.02687 0.02687 2.27203 A21 2.23397 0.00852 0.00000 0.00527 0.00527 2.23924 A22 2.10214 0.00554 0.00000 0.00363 0.00363 2.10576 A23 2.10447 0.00484 0.00000 0.00317 0.00317 2.10764 A24 2.09152 0.00502 0.00000 0.00329 0.00329 2.09480 A25 2.10435 -0.00105 0.00000 -0.00069 -0.00069 2.10366 A26 1.83952 0.00574 0.00000 0.00376 0.00376 1.84328 A27 1.82264 0.00857 0.00000 0.00561 0.00561 1.82825 A28 1.87868 -0.00863 0.00000 -0.00556 -0.00556 1.87312 A29 2.23123 0.00086 0.00000 0.00051 0.00051 2.23174 A30 2.21411 -0.00297 0.00000 -0.00186 -0.00185 2.21226 A31 1.83782 0.00211 0.00000 0.00135 0.00134 1.83916 A32 2.10244 -0.01585 0.00000 -0.01041 -0.01043 2.09201 A33 2.09138 0.00760 0.00000 0.00499 0.00500 2.09638 A34 2.08936 0.00825 0.00000 0.00542 0.00543 2.09479 A35 2.15674 -0.00919 0.00000 -0.00480 -0.00478 2.15196 A36 1.83399 0.00499 0.00000 0.00268 0.00267 1.83667 A37 1.97559 -0.00971 0.00000 -0.00610 -0.00610 1.96948 A38 1.90931 0.00421 0.00000 0.00265 0.00264 1.91196 A39 1.92210 0.00348 0.00000 0.00226 0.00226 1.92436 A40 1.89309 -0.00036 0.00000 -0.00037 -0.00037 1.89273 A41 1.86579 0.00459 0.00000 0.00297 0.00297 1.86877 A42 1.89600 -0.00211 0.00000 -0.00135 -0.00135 1.89465 A43 1.94517 -0.00869 0.00000 -0.00563 -0.00564 1.93953 A44 1.80817 0.00507 0.00000 0.00321 0.00321 1.81139 A45 1.89461 0.00441 0.00000 0.00303 0.00302 1.89764 A46 2.00127 0.00385 0.00000 0.00251 0.00252 2.00379 A47 1.91556 -0.00247 0.00000 -0.00178 -0.00178 1.91378 A48 1.89398 -0.00154 0.00000 -0.00092 -0.00092 1.89306 A49 1.95854 -0.00763 0.00000 -0.00504 -0.00504 1.95350 A50 1.84256 0.00650 0.00000 0.00420 0.00420 1.84677 A51 1.87581 0.00062 0.00000 0.00050 0.00050 1.87631 A52 1.95318 0.00179 0.00000 0.00125 0.00126 1.95444 A53 1.89877 0.00346 0.00000 0.00225 0.00225 1.90102 A54 1.93341 -0.00497 0.00000 -0.00331 -0.00331 1.93010 A55 1.98200 0.00265 0.00000 0.00164 0.00164 1.98364 A56 1.97763 -0.00307 0.00000 -0.00201 -0.00202 1.97561 A57 1.86898 0.00391 0.00000 0.00275 0.00275 1.87173 A58 1.81060 -0.00079 0.00000 -0.00055 -0.00055 1.81005 A59 1.92279 -0.00301 0.00000 -0.00197 -0.00197 1.92081 A60 1.90113 -0.00004 0.00000 -0.00011 -0.00010 1.90102 A61 1.93053 0.00827 0.00000 0.00544 0.00543 1.93597 A62 2.00817 -0.00783 0.00000 -0.00536 -0.00535 2.00283 A63 1.84821 0.00407 0.00000 0.00296 0.00296 1.85117 A64 1.82361 -0.00439 0.00000 -0.00284 -0.00284 1.82078 A65 1.96510 -0.00268 0.00000 -0.00187 -0.00187 1.96323 A66 1.89115 0.00215 0.00000 0.00137 0.00136 1.89252 A67 2.31726 -0.00848 0.00000 -0.00495 -0.00494 2.31232 A68 1.88033 -0.00828 0.00000 -0.00463 -0.00462 1.87571 A69 2.08559 0.01676 0.00000 0.00959 0.00956 2.09515 A70 2.09293 0.01174 0.00000 0.00708 0.00707 2.10000 A71 2.12357 0.00712 0.00000 0.00422 0.00422 2.12779 A72 2.06667 -0.01886 0.00000 -0.01130 -0.01129 2.05538 A73 1.90406 0.00192 0.00000 0.00128 0.00128 1.90534 A74 2.33179 -0.01027 0.00000 -0.00615 -0.00615 2.32564 A75 2.04733 0.00835 0.00000 0.00488 0.00487 2.05220 A76 2.10712 0.01879 0.00000 0.01206 0.01206 2.11919 A77 2.09096 -0.01482 0.00000 -0.00958 -0.00958 2.08138 A78 2.08510 -0.00397 0.00000 -0.00248 -0.00248 2.08262 A79 1.96833 -0.00075 0.00000 -0.00067 -0.00068 1.96765 A80 2.17963 -0.00605 0.00000 -0.00387 -0.00387 2.17576 A81 2.13520 0.00680 0.00000 0.00454 0.00455 2.13974 D1 2.95468 -0.01359 0.00000 -0.00923 -0.00909 2.94560 D2 0.82471 0.01833 0.00000 0.01241 0.01227 0.83698 D3 -1.28711 -0.00231 0.00000 -0.00147 -0.00147 -1.28858 D4 -1.00030 0.01898 0.00000 0.01249 0.01246 -0.98783 D5 1.16549 -0.03219 0.00000 -0.02128 -0.02129 1.14420 D6 -3.07486 0.00871 0.00000 0.00564 0.00566 -3.06920 D7 3.02327 -0.01735 0.00000 -0.01173 -0.01161 3.01166 D8 0.90347 0.02318 0.00000 0.01551 0.01549 0.91896 D9 -1.12844 -0.00706 0.00000 -0.00465 -0.00475 -1.13319 D10 -0.96628 0.02108 0.00000 0.01390 0.01384 -0.95243 D11 1.19094 -0.03122 0.00000 -0.02078 -0.02074 1.17020 D12 -3.04419 0.00294 0.00000 0.00182 0.00184 -3.04235 D13 2.85308 -0.01647 0.00000 -0.01118 -0.01101 2.84207 D14 0.71872 0.02213 0.00000 0.01495 0.01478 0.73350 D15 -1.37749 -0.00408 0.00000 -0.00266 -0.00266 -1.38015 D16 0.85361 0.02426 0.00000 0.01620 0.01616 0.86976 D17 2.99482 -0.02399 0.00000 -0.01605 -0.01595 2.97887 D18 -1.18077 -0.00093 0.00000 -0.00061 -0.00067 -1.18144 D19 -3.13544 -0.01931 0.00000 -0.01280 -0.01270 3.13505 D20 1.07356 0.01434 0.00000 0.00961 0.00954 1.08310 D21 -1.07232 0.00817 0.00000 0.00544 0.00542 -1.06691 D22 1.04653 0.02019 0.00000 0.01345 0.01343 1.05996 D23 -3.12369 -0.02720 0.00000 -0.01785 -0.01786 -3.14155 D24 -1.06672 0.01182 0.00000 0.00778 0.00780 -1.05891 D25 -2.91491 -0.00680 0.00000 -0.00463 -0.00450 -2.91941 D26 1.29722 0.02660 0.00000 0.01778 0.01772 1.31494 D27 -0.74090 -0.01472 0.00000 -0.00958 -0.00965 -0.75055 D28 -3.00383 -0.00216 0.00000 -0.00149 -0.00149 -3.00532 D29 1.16618 0.00180 0.00000 0.00118 0.00118 1.16736 D30 -0.91647 -0.00033 0.00000 -0.00018 -0.00019 -0.91665 D31 1.10553 0.00147 0.00000 0.00108 0.00108 1.10661 D32 -3.11754 0.00012 0.00000 0.00008 0.00008 -3.11746 D33 -1.02094 0.00084 0.00000 0.00059 0.00059 -1.02035 D34 -1.05687 -0.00382 0.00000 -0.00261 -0.00262 -1.05949 D35 -3.11794 0.00112 0.00000 0.00071 0.00071 -3.11723 D36 1.07708 0.00022 0.00000 0.00010 0.00012 1.07719 D37 -2.86415 -0.00461 0.00000 -0.00308 -0.00308 -2.86723 D38 -0.70336 -0.00155 0.00000 -0.00113 -0.00113 -0.70449 D39 1.30735 0.00102 0.00000 0.00067 0.00068 1.30803 D40 2.70509 0.00373 0.00000 0.00255 0.00254 2.70764 D41 0.57307 0.00172 0.00000 0.00120 0.00120 0.57427 D42 -1.49132 0.00386 0.00000 0.00265 0.00265 -1.48867 D43 0.89949 0.00020 0.00000 -0.00003 -0.00003 0.89946 D44 -1.14754 -0.00271 0.00000 -0.00183 -0.00183 -1.14937 D45 2.99890 -0.00153 0.00000 -0.00105 -0.00105 2.99785 D46 -2.25055 0.00030 0.00000 0.00004 0.00003 -2.25052 D47 1.98561 -0.00261 0.00000 -0.00177 -0.00176 1.98384 D48 -0.15114 -0.00143 0.00000 -0.00099 -0.00098 -0.15213 D49 -0.02221 -0.00124 0.00000 -0.00087 -0.00087 -0.02308 D50 3.11413 -0.00038 0.00000 -0.00028 -0.00028 3.11384 D51 3.12639 -0.00130 0.00000 -0.00092 -0.00091 3.12548 D52 -0.02046 -0.00045 0.00000 -0.00033 -0.00032 -0.02078 D53 -3.11891 0.00091 0.00000 0.00065 0.00066 -3.11825 D54 0.01436 0.00021 0.00000 0.00015 0.00015 0.01451 D55 0.01577 0.00099 0.00000 0.00071 0.00071 0.01648 D56 -3.13415 0.00030 0.00000 0.00021 0.00021 -3.13394 D57 3.10123 0.00099 0.00000 0.00071 0.00071 3.10193 D58 -0.03461 0.00013 0.00000 0.00010 0.00010 -0.03451 D59 -0.04224 -0.00074 0.00000 -0.00053 -0.00053 -0.04277 D60 3.10511 -0.00160 0.00000 -0.00114 -0.00114 3.10397 D61 0.02642 -0.00069 0.00000 -0.00048 -0.00048 0.02594 D62 -3.11461 -0.00103 0.00000 -0.00073 -0.00073 -3.11534 D63 -3.11330 0.00104 0.00000 0.00076 0.00076 -3.11254 D64 0.02885 0.00070 0.00000 0.00051 0.00051 0.02936 D65 3.13321 -0.00021 0.00000 -0.00017 -0.00017 3.13304 D66 -0.01385 0.00001 0.00000 0.00000 0.00000 -0.01384 D67 -0.00150 0.00046 0.00000 0.00034 0.00034 -0.00116 D68 3.13954 0.00080 0.00000 0.00059 0.00059 3.14013 D69 -0.00910 0.00062 0.00000 0.00046 0.00047 -0.00864 D70 3.12735 0.00060 0.00000 0.00044 0.00044 3.12779 D71 -0.00407 -0.00105 0.00000 -0.00076 -0.00076 -0.00483 D72 -3.13758 -0.00031 0.00000 -0.00023 -0.00022 -3.13780 D73 1.07905 -0.00076 0.00000 -0.00037 -0.00037 1.07868 D74 -3.13633 0.00358 0.00000 0.00242 0.00242 -3.13392 D75 -0.99425 0.00089 0.00000 0.00063 0.00062 -0.99363 D76 -3.08183 -0.00203 0.00000 -0.00127 -0.00127 -3.08309 D77 -1.01403 0.00231 0.00000 0.00152 0.00152 -1.01250 D78 1.12805 -0.00038 0.00000 -0.00027 -0.00027 1.12779 D79 -1.04031 -0.00226 0.00000 -0.00147 -0.00146 -1.04177 D80 1.02749 0.00208 0.00000 0.00133 0.00133 1.02882 D81 -3.11362 -0.00061 0.00000 -0.00047 -0.00046 -3.11408 D82 2.69385 0.00136 0.00000 0.00083 0.00084 2.69469 D83 0.53946 0.00416 0.00000 0.00275 0.00275 0.54222 D84 -1.49309 0.00600 0.00000 0.00406 0.00406 -1.48903 D85 -1.46570 -0.00373 0.00000 -0.00250 -0.00250 -1.46820 D86 2.66310 -0.00093 0.00000 -0.00059 -0.00058 2.66251 D87 0.63054 0.00092 0.00000 0.00073 0.00073 0.63127 D88 0.68269 -0.00545 0.00000 -0.00377 -0.00377 0.67892 D89 -1.47170 -0.00265 0.00000 -0.00186 -0.00186 -1.47355 D90 2.77893 -0.00080 0.00000 -0.00055 -0.00055 2.77838 D91 -2.37390 0.00558 0.00000 0.00388 0.00388 -2.37002 D92 -0.20321 -0.00196 0.00000 -0.00130 -0.00130 -0.20451 D93 1.84532 -0.00340 0.00000 -0.00232 -0.00231 1.84301 D94 1.77381 0.00965 0.00000 0.00658 0.00659 1.78040 D95 -2.33868 0.00210 0.00000 0.00141 0.00140 -2.33728 D96 -0.29014 0.00067 0.00000 0.00039 0.00039 -0.28976 D97 -0.34845 0.00748 0.00000 0.00517 0.00517 -0.34328 D98 1.82224 -0.00007 0.00000 -0.00001 -0.00001 1.82223 D99 -2.41241 -0.00150 0.00000 -0.00103 -0.00103 -2.41344 D100 -0.23861 0.00182 0.00000 0.00121 0.00121 -0.23740 D101 -2.35879 -0.00080 0.00000 -0.00045 -0.00045 -2.35924 D102 1.82565 0.00360 0.00000 0.00257 0.00257 1.82822 D103 1.91864 0.00277 0.00000 0.00169 0.00169 1.92033 D104 -0.20155 0.00014 0.00000 0.00004 0.00004 -0.20151 D105 -2.30029 0.00454 0.00000 0.00305 0.00305 -2.29724 D106 -2.31682 -0.00112 0.00000 -0.00091 -0.00091 -2.31773 D107 1.84618 -0.00375 0.00000 -0.00256 -0.00256 1.84361 D108 -0.25257 0.00065 0.00000 0.00045 0.00046 -0.25211 D109 0.01906 -0.00018 0.00000 -0.00013 -0.00013 0.01894 D110 -3.11834 -0.00010 0.00000 -0.00007 -0.00007 -3.11841 D111 -3.12697 0.00046 0.00000 0.00033 0.00033 -3.12664 D112 0.01881 0.00054 0.00000 0.00038 0.00039 0.01920 D113 0.00460 -0.00004 0.00000 -0.00003 -0.00003 0.00457 D114 3.14073 -0.00008 0.00000 -0.00007 -0.00007 3.14066 D115 -3.13143 -0.00028 0.00000 -0.00022 -0.00022 -3.13165 D116 0.00470 -0.00032 0.00000 -0.00025 -0.00025 0.00445 Item Value Threshold Converged? Maximum Force 0.206852 0.002500 NO RMS Force 0.041725 0.001667 NO Maximum Displacement 0.310757 0.010000 NO RMS Displacement 0.057395 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.730727 0.000000 3 P 2.719668 4.564169 0.000000 4 O 1.497080 1.495324 3.183929 0.000000 5 O 1.499272 3.891848 1.499387 2.425627 0.000000 6 O 3.215878 1.491709 4.955423 2.439350 4.437691 7 O 1.483417 3.216904 3.276445 2.468499 2.438237 8 O 3.301983 1.484272 5.596495 2.432515 4.613204 9 O 3.877816 5.906474 1.481707 4.463216 2.405573 10 O 3.265687 4.187570 1.481351 3.010738 2.449597 11 O 8.368963 7.389917 9.966398 8.255956 9.559294 12 O 7.524857 5.874107 8.919753 6.960626 8.679126 13 O 4.783428 4.279841 6.519862 4.837230 5.983042 14 O 1.456358 3.356331 3.854362 2.425954 2.384292 15 O 3.854152 1.456781 5.054152 2.381220 4.695149 16 O 3.274187 5.017365 1.457989 3.850237 2.451762 17 O 8.606319 9.480574 10.520731 9.530266 9.552354 18 N 6.413621 6.473550 8.118740 6.848536 7.511918 19 N 6.030638 5.997250 8.341668 6.467509 7.345046 20 N 7.368470 7.860849 9.654285 8.096135 8.531556 21 N 7.703262 8.335326 9.252394 8.458882 8.615024 22 C 4.437078 2.561689 6.273721 3.739997 5.734719 23 C 6.112092 5.697726 7.720121 6.257356 7.246047 24 C 5.133682 3.868066 6.744479 4.755543 6.339325 25 C 7.053283 6.082946 8.824624 6.946469 8.307278 26 C 6.587257 5.115500 8.293880 6.171579 7.851158 27 C 6.364854 6.552770 8.371325 6.905446 7.543887 28 C 7.684870 8.356471 9.721491 8.503193 8.737321 29 C 7.210347 7.758225 9.083266 7.947168 8.256033 30 C 6.600571 6.763404 9.024807 7.149467 7.887482 31 C 7.235542 7.612986 8.672676 7.827613 8.167961 32 H 2.097875 4.117142 3.497547 3.311296 2.696985 33 H 3.494633 2.099499 5.730586 2.676672 4.668885 34 H 4.081250 4.755793 2.094529 3.739636 3.289694 35 H 4.165409 6.460178 2.090408 4.994747 2.696934 36 H 8.710868 7.976031 10.343339 8.749095 9.886762 37 H 7.344028 5.433326 8.673767 6.602451 8.475121 38 H 5.632571 5.242042 8.010475 5.871625 7.026679 39 H 5.197348 2.912861 6.826611 4.249845 6.413167 40 H 4.623648 2.833485 6.806048 4.045580 6.047092 41 H 6.488416 6.149363 7.739566 6.621678 7.470732 42 H 5.295072 4.130519 6.470912 4.871861 6.312933 43 H 7.238338 6.277848 9.259143 7.179453 8.578814 44 H 6.818570 5.086574 8.741302 6.298660 8.173093 45 H 6.660542 6.655039 9.222323 7.111423 7.997376 46 H 7.681818 8.050868 8.844002 8.236335 8.508196 6 7 8 9 10 6 O 0.000000 7 O 2.983020 0.000000 8 O 2.449389 3.872162 0.000000 9 O 6.410031 4.519170 6.820764 0.000000 10 O 4.738685 4.001920 5.371856 2.395418 0.000000 11 O 5.982977 7.223827 7.632846 11.365920 10.115936 12 O 4.536232 6.691053 6.346129 10.390672 8.688926 13 O 2.921389 3.640669 4.693243 7.909905 6.798914 14 O 4.022030 2.395819 3.270576 4.703184 4.471863 15 O 2.418400 4.474131 2.399017 6.328215 4.247401 16 O 4.971840 3.151562 6.167339 2.387011 2.409547 17 O 8.699177 7.520517 9.156081 11.391348 11.494867 18 N 5.227789 5.082994 6.653774 9.357750 8.692567 19 N 5.150776 5.065425 5.620290 9.538387 8.912442 20 N 7.214389 6.478002 7.314498 10.647816 10.452428 21 N 7.218246 6.332890 8.435694 10.287849 10.091039 22 C 1.354040 4.000771 3.004944 7.735680 6.059635 23 C 4.309756 4.854952 6.048311 9.068665 8.068632 24 C 2.414719 4.266102 4.410804 8.207114 6.707699 25 C 4.719099 5.971047 6.259670 10.232221 8.991521 26 C 3.771153 5.721405 5.398726 9.756480 8.222565 27 C 5.510213 5.162191 6.450349 9.553145 9.023968 28 C 7.550895 6.601401 8.025065 10.692301 10.599297 29 C 6.769339 5.969327 7.645158 10.141537 9.896515 30 C 6.133559 5.789636 6.158591 10.117850 9.679635 31 C 6.365973 5.816137 7.878003 9.809872 9.376120 32 H 3.817559 0.908815 4.676907 4.558133 4.482000 33 H 3.293203 4.332173 0.908556 6.823227 5.491304 34 H 5.173077 4.649253 6.038966 2.791452 0.908477 35 H 6.899612 4.678681 7.284326 0.909074 3.247380 36 H 6.584895 7.491133 8.156800 11.699043 10.617595 37 H 4.212127 6.675750 5.959268 10.150504 8.292018 38 H 4.396601 4.772783 4.838172 9.276266 8.439684 39 H 2.006791 4.922912 3.392627 8.288288 6.386829 40 H 2.015741 4.255278 2.701166 8.223513 6.695456 41 H 4.699645 5.171851 6.715926 9.070389 8.064272 42 H 2.663179 4.402115 4.977817 7.930043 6.352516 43 H 5.054170 6.230115 6.195305 10.645287 9.476204 44 H 3.941134 6.123241 5.105326 10.203519 8.608913 45 H 6.203698 6.054352 5.846255 10.305774 9.804592 46 H 6.733841 6.222251 8.473414 9.967813 9.518130 11 12 13 14 15 11 O 0.000000 12 O 2.715396 0.000000 13 O 3.597479 3.509677 0.000000 14 O 8.875912 8.251440 5.362141 0.000000 15 O 8.108781 6.176092 5.328162 4.562933 0.000000 16 O 9.248742 8.382901 5.974265 4.539943 5.604232 17 O 7.111437 9.051308 6.435368 8.218248 10.878037 18 N 3.231675 4.755301 2.367299 6.726592 7.635709 19 N 4.597913 5.705880 3.170833 5.824565 7.288271 20 N 6.400378 7.915216 5.327734 6.839813 9.233404 21 N 4.905737 6.890094 4.500970 7.833110 9.604068 22 C 4.920543 3.400070 2.467068 5.049028 3.237235 23 C 2.484667 3.394602 1.432696 6.639360 6.689528 24 C 3.595479 2.452493 1.434559 5.844515 4.592513 25 C 1.423192 2.498838 2.343396 7.498037 6.906190 26 C 2.474856 1.425667 2.381926 7.152381 5.707216 27 C 4.091259 5.590929 2.984302 6.378440 7.828277 28 C 6.148407 7.936296 5.308499 7.341663 9.734489 29 C 5.006672 6.826957 4.243191 7.133534 9.082423 30 C 5.756996 6.948410 4.455504 6.109430 8.093808 31 C 3.876535 5.718769 3.531865 7.580689 8.782208 32 H 7.425950 7.186237 3.935780 2.733490 5.381201 33 H 8.507487 7.235857 5.546933 3.208561 2.755518 34 H 10.341695 8.813682 7.174966 5.346445 4.637661 35 H 11.604154 10.825324 8.143246 4.830753 7.021669 36 H 0.977472 3.681905 3.953441 9.137649 8.807266 37 H 3.679150 0.978638 3.876682 8.112747 5.533887 38 H 4.375790 5.068408 2.705411 5.491368 6.473801 39 H 5.235376 3.202676 3.389679 5.857708 3.079214 40 H 4.987699 3.847394 2.686589 4.917249 3.677558 41 H 2.595581 3.396231 2.065984 7.199738 7.028466 42 H 3.938371 2.496356 2.051586 6.232144 4.661263 43 H 2.036958 3.283995 2.806009 7.472827 7.184694 44 H 3.078149 2.024503 3.042032 7.220978 5.625344 45 H 6.324301 7.266125 4.941814 6.014690 7.945793 46 H 3.941342 5.753024 3.935595 8.182936 9.134288 16 17 18 19 20 16 O 0.000000 17 O 10.002428 0.000000 18 N 7.392378 4.526723 0.000000 19 N 8.018558 3.955208 2.474807 0.000000 20 N 9.365051 2.227157 4.018905 2.295121 0.000000 21 N 8.435390 2.984206 2.247464 3.507548 3.668067 22 C 6.166592 8.429863 4.730655 4.653474 6.873076 23 C 7.007654 5.925733 1.437618 3.151199 5.141591 24 C 6.301670 7.753698 3.586663 4.223232 6.491455 25 C 8.230111 6.586722 2.512826 3.502591 5.564002 26 C 7.833031 7.841408 3.704129 4.326373 6.570320 27 C 7.820536 3.539920 1.353337 1.350595 2.683171 28 C 9.242992 1.226995 3.535583 2.729117 1.339743 29 C 8.459592 2.308093 2.218740 2.381208 2.355307 30 C 8.818569 3.426444 3.634740 1.332683 1.298795 31 C 7.787510 4.220963 1.361468 3.496940 4.416893 32 H 3.187025 7.043483 4.972727 5.056830 6.223051 33 H 6.486738 9.627283 7.427356 6.233793 7.748649 34 H 2.625751 12.091385 9.088354 9.499936 11.112028 35 H 2.688708 11.112025 9.392481 9.564782 10.500120 36 H 9.580210 6.427458 2.940772 4.408253 5.940765 37 H 8.246565 9.745930 5.470486 6.215796 8.479104 38 H 7.765702 4.912914 2.751132 0.958762 3.155052 39 H 6.774174 9.422936 5.609890 5.590284 7.831142 40 H 6.805727 7.933604 4.650272 4.033660 6.190755 41 H 6.863082 6.562586 2.081830 4.189110 6.051189 42 H 5.888941 8.430955 4.088538 5.138301 7.354733 43 H 8.775775 6.062590 2.638045 2.862984 4.838877 44 H 8.441361 8.068223 4.323153 4.356698 6.563502 45 H 9.169384 4.229146 4.487972 2.032410 2.002679 46 H 7.826713 5.071121 2.129382 4.474967 5.443373 21 22 23 24 25 21 N 0.000000 22 C 6.885173 0.000000 23 C 3.631975 3.661077 0.000000 24 C 5.806539 1.541657 2.309641 0.000000 25 C 4.578790 3.677401 1.544208 2.440855 0.000000 26 C 5.913476 2.563112 2.425812 1.550349 1.540340 27 C 2.238604 5.050087 2.507370 4.236301 3.222714 28 C 2.533125 7.232241 4.871816 6.593931 5.493408 29 C 1.348387 6.409472 3.625631 5.557459 4.405208 30 C 4.043598 5.721164 4.468548 5.480041 4.746460 31 C 1.337749 5.975866 2.502535 4.744768 3.576790 32 H 5.921077 4.727211 4.971944 4.787889 6.228714 33 H 9.111876 3.909824 6.899880 5.317403 7.125720 34 H 10.515266 6.436556 8.386337 6.993994 9.297143 35 H 10.130511 8.197153 9.237937 8.584833 10.477421 36 H 4.243376 5.593474 2.647914 4.258217 1.931241 37 H 7.664856 3.113778 4.077433 2.572485 3.298588 38 H 4.248799 3.802513 2.965815 3.534103 3.119774 39 H 7.817551 1.095844 4.416479 2.155605 4.160553 40 H 6.729488 1.096292 3.795972 2.137971 3.654156 41 H 3.931853 4.158617 1.097991 2.666724 2.159665 42 H 6.223905 2.162835 2.744490 1.097305 3.068404 43 H 4.510700 3.978966 2.178113 3.059847 1.095277 44 H 6.482318 2.603747 3.237200 2.214636 2.154444 45 H 5.057794 5.789786 5.135742 5.797370 5.248010 46 H 2.087841 6.365787 2.827267 5.009297 3.903031 26 27 28 29 30 26 C 0.000000 27 C 4.347640 0.000000 28 C 6.684262 2.402801 0.000000 29 C 5.660494 1.398251 1.411100 0.000000 30 C 5.559429 2.322204 2.322145 2.715080 0.000000 31 C 4.857351 2.159220 3.533684 2.134389 4.415060 32 H 6.185768 5.011601 6.224872 5.626283 5.704501 33 H 6.289383 7.130696 8.533728 8.265853 6.626425 34 H 8.484922 9.532191 11.195836 10.412478 10.338917 35 H 10.125573 9.534024 10.495461 10.004642 10.073282 36 H 3.288358 3.734739 5.557470 4.429315 5.472532 37 H 1.923736 6.236536 8.596348 7.531538 7.431184 38 H 3.651192 2.010643 3.687331 3.250921 1.993455 39 H 2.767398 5.998456 8.215591 7.376809 6.645265 40 H 2.753718 4.689575 6.715886 6.060486 4.966522 41 H 2.848750 3.369618 5.612631 4.265474 5.486028 42 H 2.191808 4.954957 7.323082 6.181335 6.422494 43 H 2.160183 2.872902 4.940887 4.061677 3.971724 44 H 1.096042 4.681269 6.878796 6.029636 5.447148 45 H 5.861565 3.238830 3.229743 3.730733 1.015706 46 H 5.117418 3.160967 4.502727 3.129499 5.443866 31 32 33 34 35 31 C 0.000000 32 H 5.526483 0.000000 33 H 8.631284 5.096651 0.000000 34 H 9.726355 5.107540 6.210301 0.000000 35 H 9.751719 4.544319 7.281295 3.652976 0.000000 36 H 3.346189 7.584740 9.009928 10.875535 11.866370 37 H 6.500265 7.270097 6.824793 8.390002 10.654528 38 H 3.983077 4.935097 5.496363 9.017700 9.390174 39 H 6.843986 5.697495 4.236932 6.671058 8.833856 40 H 5.977364 4.931274 3.566934 7.175000 8.628429 41 H 2.627108 5.251175 7.584017 8.273582 9.248851 42 H 5.047220 4.914519 5.870497 6.507503 8.347667 43 H 3.779399 6.469988 7.006274 9.865506 10.857886 44 H 5.566560 6.649774 5.949428 8.930460 10.594876 45 H 5.375819 6.065406 6.221602 10.505303 10.295329 46 H 1.036829 5.927658 9.258020 9.778971 9.920371 36 37 38 39 40 36 H 0.000000 37 H 4.641238 0.000000 38 H 4.390195 5.481172 0.000000 39 H 6.026901 2.626778 4.703018 0.000000 40 H 5.571531 3.671678 3.110133 1.779701 0.000000 41 H 2.795738 4.106426 4.052269 4.800609 4.531986 42 H 4.641805 2.523915 4.532309 2.503878 3.045641 43 H 2.234730 3.987658 2.492832 4.512065 3.641642 44 H 3.836784 2.230123 3.567080 2.652401 2.445823 45 H 6.134005 7.653102 2.309569 6.651970 4.903750 46 H 3.438858 6.558475 4.871006 7.161143 6.523015 41 42 43 44 45 41 H 0.000000 42 H 2.653686 0.000000 43 H 3.047659 3.901610 0.000000 44 H 3.848439 3.030096 2.257204 0.000000 45 H 6.198152 6.804671 4.396477 5.571183 0.000000 46 H 2.525025 5.100753 4.331820 5.957926 6.394252 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.748387 -1.015257 0.630750 2 15 0 2.306106 1.570923 1.387671 3 15 0 4.677124 -1.285616 -1.267532 4 8 0 3.122801 0.400635 0.941097 5 8 0 3.921729 -1.672840 -0.031572 6 8 0 1.179519 1.785043 0.433653 7 8 0 1.565261 -1.090221 -0.260944 8 8 0 1.795076 1.322551 2.758883 9 8 0 5.754369 -2.283584 -1.465170 10 8 0 5.312463 0.041244 -1.093788 11 8 0 -4.418435 2.785604 -1.425864 12 8 0 -2.228649 4.357382 -1.097643 13 8 0 -1.407776 0.974032 -0.653859 14 8 0 2.469430 -1.748294 1.857868 15 8 0 3.180669 2.735874 1.403178 16 8 0 3.824286 -1.282296 -2.450066 17 8 0 -5.328254 -3.986641 0.544278 18 7 0 -3.374924 -0.257641 -1.120138 19 7 0 -3.236748 -0.717607 1.307620 20 7 0 -4.312367 -2.627816 1.987122 21 7 0 -4.530630 -2.114250 -1.638251 22 6 0 0.048266 2.505663 0.619119 23 6 0 -2.696863 1.000093 -1.278514 24 6 0 -0.966158 2.333191 -0.528881 25 6 0 -3.402006 2.204150 -0.617001 26 6 0 -2.248244 3.174752 -0.301699 27 6 0 -3.587123 -0.948761 0.023910 28 6 0 -4.685234 -2.960930 0.744175 29 6 0 -4.318994 -2.093375 -0.306740 30 6 0 -3.623673 -1.561875 2.263415 31 6 0 -3.950487 -1.002390 -2.103841 32 1 0 1.295458 -1.886157 -0.606832 33 1 0 2.354657 1.051259 3.421261 34 1 0 5.656897 0.485053 -1.807741 35 1 0 5.545675 -3.159671 -1.589001 36 1 0 -5.096148 2.090057 -1.537087 37 1 0 -1.437617 4.848011 -0.795509 38 1 0 -2.708605 0.050700 1.531215 39 1 0 0.300323 3.568878 0.702272 40 1 0 -0.453941 2.192965 1.542083 41 1 0 -2.566558 1.217378 -2.346874 42 1 0 -0.484196 2.611905 -1.474455 43 1 0 -3.872245 1.894329 0.322422 44 1 0 -2.351194 3.509776 0.736794 45 1 0 -3.374552 -1.366877 3.228596 46 1 0 -3.956329 -0.748185 -3.109007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1694465 0.0706950 0.0607512 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4170.6714944060 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.26753155 A.U. after 13 cycles Convg = 0.6642D-08 -V/T = 2.0053 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.131623219 RMS 0.027369690 Step number 2 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00292 0.00947 0.01193 0.01350 Eigenvalues --- 0.01355 0.01804 0.02260 0.02281 0.02344 Eigenvalues --- 0.02355 0.02397 0.02406 0.02559 0.02560 Eigenvalues --- 0.02621 0.02848 0.02899 0.03016 0.03577 Eigenvalues --- 0.04298 0.04833 0.04970 0.04973 0.05172 Eigenvalues --- 0.05278 0.05287 0.05305 0.05316 0.05343 Eigenvalues --- 0.05418 0.05440 0.05463 0.05476 0.05539 Eigenvalues --- 0.05745 0.06065 0.06097 0.06341 0.07639 Eigenvalues --- 0.08527 0.10671 0.11817 0.12967 0.13014 Eigenvalues --- 0.13525 0.13563 0.14086 0.14789 0.14952 Eigenvalues --- 0.15057 0.15394 0.15666 0.15688 0.15777 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16775 Eigenvalues --- 0.19131 0.20176 0.22115 0.22340 0.22442 Eigenvalues --- 0.22470 0.22534 0.22573 0.22638 0.22713 Eigenvalues --- 0.23643 0.24416 0.24980 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25307 0.25856 Eigenvalues --- 0.27290 0.27951 0.28006 0.33898 0.34027 Eigenvalues --- 0.34212 0.34245 0.34272 0.34331 0.38086 Eigenvalues --- 0.38181 0.39767 0.39904 0.41590 0.41642 Eigenvalues --- 0.44044 0.45331 0.49665 0.49726 0.51077 Eigenvalues --- 0.51490 0.51613 0.54182 0.55478 0.56597 Eigenvalues --- 0.58388 0.60281 0.61133 0.61818 0.66008 Eigenvalues --- 0.76942 0.77112 0.77244 0.80118 0.82627 Eigenvalues --- 0.92271 0.93055 0.93811 0.95337 0.95603 Eigenvalues --- 0.97080 0.97813 0.98479 0.99768 0.99861 Eigenvalues --- 1.00471 1.006701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.92817 -1.92817 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.07513353 RMS(Int)= 0.00228994 Iteration 2 RMS(Cart)= 0.00455398 RMS(Int)= 0.00054854 Iteration 3 RMS(Cart)= 0.00001693 RMS(Int)= 0.00054847 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82907 0.11302 0.04701 -0.00039 0.04662 2.87569 R2 2.83321 0.12495 0.05297 -0.00351 0.04946 2.88267 R3 2.80325 0.10612 0.04291 0.00060 0.04351 2.84676 R4 2.75212 0.03673 0.01714 -0.00551 0.01163 2.76375 R5 2.82575 0.13162 0.05494 -0.00295 0.05198 2.87774 R6 2.81892 0.09367 0.03828 0.00172 0.03999 2.85891 R7 2.80487 0.11381 0.04597 0.00039 0.04635 2.85122 R8 2.75292 0.03818 0.01792 -0.00599 0.01194 2.76485 R9 2.83343 0.12163 0.05067 -0.00080 0.04987 2.88331 R10 2.80002 0.12100 0.04968 -0.00274 0.04694 2.84696 R11 2.79935 0.10774 0.04368 -0.00023 0.04346 2.84280 R12 2.75520 0.04251 0.01941 -0.00538 0.01403 2.76923 R13 2.55876 0.05216 0.02294 0.00803 0.03097 2.58973 R14 1.71741 0.07103 0.03431 -0.00752 0.02680 1.74421 R15 1.71692 0.07171 0.03466 -0.00770 0.02696 1.74388 R16 1.71790 0.07007 0.03378 -0.00713 0.02665 1.74455 R17 1.71677 0.07013 0.03386 -0.00735 0.02650 1.74328 R18 2.68944 -0.00676 -0.00267 -0.00392 -0.00659 2.68286 R19 1.84715 -0.00534 -0.00232 -0.00135 -0.00367 1.84348 R20 2.69412 -0.00137 -0.00021 -0.00222 -0.00243 2.69169 R21 1.84936 -0.00787 -0.00345 -0.00191 -0.00536 1.84399 R22 2.70740 -0.00378 -0.00177 -0.00457 -0.00627 2.70113 R23 2.71092 0.00031 0.00008 -0.00062 -0.00056 2.71036 R24 2.31868 0.01009 0.00734 -0.00770 -0.00036 2.31832 R25 2.71670 -0.00023 -0.00009 -0.00017 -0.00025 2.71645 R26 2.55744 0.01578 0.00705 0.00306 0.01011 2.56755 R27 2.57280 0.02447 0.01045 0.00596 0.01640 2.58920 R28 2.55225 0.02091 0.00997 0.00029 0.01026 2.56252 R29 2.51841 0.04152 0.01850 0.00378 0.02230 2.54071 R30 1.81180 0.05665 0.02774 -0.00182 0.02592 1.83772 R31 2.53175 0.06167 0.02722 0.00733 0.03455 2.56629 R32 2.45437 -0.00027 0.00168 -0.00500 -0.00331 2.45106 R33 2.54808 0.02657 0.01155 0.00443 0.01598 2.56406 R34 2.52798 -0.02362 -0.00914 -0.00895 -0.01810 2.50988 R35 2.91331 -0.01161 -0.00486 -0.01059 -0.01545 2.89786 R36 2.07084 0.00238 0.00130 0.00008 0.00138 2.07222 R37 2.07169 0.00214 0.00120 -0.00008 0.00112 2.07281 R38 2.91813 0.00058 0.00025 0.00034 0.00053 2.91866 R39 2.07490 -0.00003 -0.00007 0.00030 0.00023 2.07513 R40 2.92973 0.00090 0.00040 0.00335 0.00376 2.93350 R41 2.07361 0.00109 0.00048 0.00064 0.00112 2.07473 R42 2.91082 -0.00214 -0.00116 0.00308 0.00192 2.91274 R43 2.06977 0.00287 0.00126 0.00164 0.00289 2.07267 R44 2.07122 0.00284 0.00126 0.00154 0.00280 2.07402 R45 2.64231 -0.00336 -0.00032 -0.00592 -0.00624 2.63607 R46 2.66659 0.04798 0.02304 0.00691 0.02993 2.69653 R47 1.91941 0.06043 0.02933 0.00544 0.03478 1.95418 R48 1.95932 0.03592 0.01707 0.00722 0.02428 1.98361 A1 1.88669 -0.01353 -0.00596 -0.03274 -0.04079 1.84590 A2 1.95182 -0.02982 -0.01370 -0.04299 -0.05832 1.89350 A3 1.92759 0.01050 0.00397 0.02795 0.03271 1.96030 A4 1.91396 -0.00188 -0.00028 -0.01899 -0.02194 1.89202 A5 1.87692 0.01023 0.00496 0.02422 0.02921 1.90614 A6 1.90528 0.02552 0.01178 0.04397 0.05604 1.96132 A7 1.91115 -0.01888 -0.00872 -0.03556 -0.04660 1.86455 A8 1.91026 -0.00537 -0.00183 -0.02581 -0.03041 1.87984 A9 1.87669 0.00954 0.00459 0.02256 0.02756 1.90425 A10 1.93353 -0.02531 -0.01165 -0.03814 -0.05198 1.88154 A11 1.92348 0.01860 0.00800 0.03793 0.04661 1.97009 A12 1.90782 0.02242 0.01040 0.04055 0.05135 1.95916 A13 1.87789 -0.00892 -0.00340 -0.02831 -0.03366 1.84423 A14 1.92913 -0.02770 -0.01301 -0.04116 -0.05566 1.87347 A15 1.95462 0.00019 -0.00086 0.01487 0.01464 1.96926 A16 1.88295 -0.00928 -0.00353 -0.02456 -0.03032 1.85264 A17 1.89507 0.02386 0.01132 0.04012 0.05141 1.94648 A18 1.92193 0.02169 0.00980 0.03742 0.04735 1.96928 A19 2.29897 0.02525 0.01559 -0.00538 0.01021 2.30918 A20 2.27203 0.02675 0.01666 -0.00662 0.01003 2.28206 A21 2.23924 0.00179 0.00326 -0.01428 -0.01101 2.22822 A22 2.10576 -0.00056 0.00225 -0.02471 -0.02247 2.08330 A23 2.10764 -0.00132 0.00197 -0.02646 -0.02449 2.08315 A24 2.09480 -0.00141 0.00204 -0.02773 -0.02569 2.06911 A25 2.10366 -0.00612 -0.00043 -0.03194 -0.03237 2.07130 A26 1.84328 0.00524 0.00233 0.00865 0.01097 1.85425 A27 1.82825 0.00780 0.00348 0.01278 0.01626 1.84451 A28 1.87312 -0.00713 -0.00345 -0.01001 -0.01358 1.85954 A29 2.23174 0.00169 0.00032 0.00380 0.00412 2.23586 A30 2.21226 -0.00175 -0.00115 0.00029 -0.00085 2.21141 A31 1.83916 0.00006 0.00083 -0.00409 -0.00327 1.83589 A32 2.09201 -0.01441 -0.00647 -0.01763 -0.02414 2.06788 A33 2.09638 0.00692 0.00310 0.00839 0.01140 2.10778 A34 2.09479 0.00748 0.00336 0.00919 0.01247 2.10726 A35 2.15196 -0.00715 -0.00296 -0.00442 -0.00736 2.14461 A36 1.83667 0.00333 0.00166 -0.00108 0.00055 1.83722 A37 1.96948 -0.00957 -0.00378 -0.01461 -0.01840 1.95108 A38 1.91196 0.00343 0.00164 -0.00289 -0.00132 1.91063 A39 1.92436 0.00266 0.00140 0.00104 0.00253 1.92689 A40 1.89273 0.00048 -0.00023 0.00162 0.00130 1.89403 A41 1.86877 0.00511 0.00184 0.01469 0.01654 1.88531 A42 1.89465 -0.00197 -0.00084 0.00095 0.00006 1.89471 A43 1.93953 -0.00730 -0.00350 -0.00854 -0.01202 1.92751 A44 1.81139 0.00411 0.00199 -0.00035 0.00142 1.81281 A45 1.89764 0.00410 0.00187 0.01927 0.02122 1.91885 A46 2.00379 0.00350 0.00156 0.00442 0.00611 2.00990 A47 1.91378 -0.00259 -0.00111 -0.01284 -0.01396 1.89982 A48 1.89306 -0.00127 -0.00057 0.00017 -0.00042 1.89264 A49 1.95350 -0.00650 -0.00313 -0.01241 -0.01545 1.93805 A50 1.84677 0.00541 0.00261 0.00680 0.00933 1.85610 A51 1.87631 0.00068 0.00031 0.01012 0.01047 1.88679 A52 1.95444 0.00159 0.00078 0.00225 0.00314 1.95758 A53 1.90102 0.00309 0.00139 0.00555 0.00696 1.90798 A54 1.93010 -0.00446 -0.00205 -0.01238 -0.01449 1.91561 A55 1.98364 0.00225 0.00102 -0.00193 -0.00080 1.98285 A56 1.97561 -0.00281 -0.00125 -0.00883 -0.01013 1.96548 A57 1.87173 0.00381 0.00170 0.02163 0.02332 1.89506 A58 1.81005 -0.00070 -0.00034 -0.00646 -0.00707 1.80297 A59 1.92081 -0.00280 -0.00122 -0.00447 -0.00581 1.91500 A60 1.90102 -0.00011 -0.00006 -0.00119 -0.00114 1.89988 A61 1.93597 0.00732 0.00337 0.00767 0.01065 1.94661 A62 2.00283 -0.00734 -0.00331 -0.02433 -0.02746 1.97537 A63 1.85117 0.00405 0.00183 0.02657 0.02844 1.87961 A64 1.82078 -0.00376 -0.00176 -0.00663 -0.00856 1.81221 A65 1.96323 -0.00263 -0.00116 -0.00859 -0.00972 1.95351 A66 1.89252 0.00194 0.00085 0.00364 0.00454 1.89706 A67 2.31232 -0.00753 -0.00306 -0.00792 -0.01099 2.30132 A68 1.87571 -0.00541 -0.00286 0.00080 -0.00207 1.87364 A69 2.09515 0.01294 0.00593 0.00715 0.01306 2.10821 A70 2.10000 0.00772 0.00438 -0.00018 0.00421 2.10421 A71 2.12779 0.00743 0.00261 0.01016 0.01278 2.14057 A72 2.05538 -0.01515 -0.00700 -0.00996 -0.01698 2.03840 A73 1.90534 0.00178 0.00080 0.00136 0.00216 1.90750 A74 2.32564 -0.00888 -0.00381 -0.00831 -0.01211 2.31353 A75 2.05220 0.00710 0.00302 0.00695 0.00994 2.06214 A76 2.11919 0.01667 0.00748 0.01793 0.02545 2.14463 A77 2.08138 -0.01376 -0.00594 -0.01991 -0.02587 2.05551 A78 2.08262 -0.00291 -0.00154 0.00198 0.00042 2.08304 A79 1.96765 0.00022 -0.00042 0.00289 0.00243 1.97007 A80 2.17576 -0.00653 -0.00240 -0.01443 -0.01683 2.15893 A81 2.13974 0.00631 0.00282 0.01147 0.01429 2.15403 D1 2.94560 -0.01286 -0.00563 -0.03345 -0.03746 2.90813 D2 0.83698 0.01689 0.00761 0.03843 0.04441 0.88139 D3 -1.28858 -0.00260 -0.00091 -0.00784 -0.00874 -1.29732 D4 -0.98783 0.01746 0.00773 0.02887 0.03578 -0.95205 D5 1.14420 -0.02870 -0.01320 -0.05594 -0.06850 1.07570 D6 -3.06920 0.00676 0.00351 0.00024 0.00393 -3.06527 D7 3.01166 -0.01665 -0.00720 -0.04290 -0.04877 2.96289 D8 0.91896 0.02073 0.00960 0.03846 0.04722 0.96619 D9 -1.13319 -0.00548 -0.00294 -0.00555 -0.00899 -1.14218 D10 -0.95243 0.01910 0.00858 0.03069 0.03814 -0.91430 D11 1.17020 -0.02751 -0.01286 -0.05526 -0.06708 1.10312 D12 -3.04235 0.00181 0.00114 -0.00806 -0.00681 -3.04916 D13 2.84207 -0.01531 -0.00683 -0.03894 -0.04402 2.79805 D14 0.73350 0.01987 0.00916 0.04079 0.04827 0.78177 D15 -1.38015 -0.00399 -0.00165 -0.01026 -0.01197 -1.39212 D16 0.86976 0.02127 0.01002 0.03841 0.04728 0.91705 D17 2.97887 -0.02190 -0.00989 -0.04706 -0.05562 2.92325 D18 -1.18144 -0.00016 -0.00042 0.00254 0.00194 -1.17950 D19 3.13505 -0.01778 -0.00787 -0.03626 -0.04292 3.09213 D20 1.08310 0.01395 0.00591 0.03269 0.03740 1.12050 D21 -1.06691 0.00594 0.00336 0.00370 0.00704 -1.05986 D22 1.05996 0.01843 0.00833 0.03776 0.04528 1.10524 D23 -3.14155 -0.02429 -0.01107 -0.03982 -0.05027 3.09137 D24 -1.05891 0.00969 0.00484 0.01337 0.01840 -1.04052 D25 -2.91941 -0.00786 -0.00279 -0.02438 -0.02576 -2.94517 D26 1.31494 0.02380 0.01099 0.04713 0.05714 1.37208 D27 -0.75055 -0.01173 -0.00599 -0.00785 -0.01427 -0.76482 D28 -3.00532 -0.00200 -0.00093 -0.00911 -0.01002 -3.01534 D29 1.16736 0.00134 0.00073 0.00059 0.00129 1.16865 D30 -0.91665 -0.00001 -0.00012 0.00059 0.00049 -0.91617 D31 1.10661 0.00144 0.00067 0.02694 0.02769 1.13430 D32 -3.11746 0.00011 0.00005 0.01073 0.01072 -3.10674 D33 -1.02035 0.00085 0.00037 0.01849 0.01883 -1.00151 D34 -1.05949 -0.00354 -0.00163 -0.02878 -0.03070 -1.09020 D35 -3.11723 0.00099 0.00044 -0.00931 -0.00889 -3.12612 D36 1.07719 0.00011 0.00007 -0.01788 -0.01749 1.05970 D37 -2.86723 -0.00434 -0.00191 -0.02098 -0.02290 -2.89012 D38 -0.70449 -0.00157 -0.00070 -0.02061 -0.02130 -0.72579 D39 1.30803 0.00077 0.00042 -0.01227 -0.01171 1.29632 D40 2.70764 0.00335 0.00158 -0.00181 -0.00029 2.70735 D41 0.57427 0.00168 0.00074 -0.00172 -0.00107 0.57320 D42 -1.48867 0.00374 0.00164 0.00418 0.00574 -1.48293 D43 0.89946 -0.00009 -0.00002 -0.03899 -0.03915 0.86031 D44 -1.14937 -0.00251 -0.00114 -0.03537 -0.03640 -1.18577 D45 2.99785 -0.00134 -0.00065 -0.02882 -0.02940 2.96844 D46 -2.25052 -0.00006 0.00002 -0.04022 -0.04035 -2.29087 D47 1.98384 -0.00247 -0.00109 -0.03659 -0.03761 1.94624 D48 -0.15213 -0.00130 -0.00061 -0.03005 -0.03061 -0.18274 D49 -0.02308 -0.00121 -0.00054 -0.01609 -0.01653 -0.03961 D50 3.11384 -0.00041 -0.00017 -0.00698 -0.00711 3.10674 D51 3.12548 -0.00124 -0.00057 -0.01508 -0.01553 3.10995 D52 -0.02078 -0.00044 -0.00020 -0.00597 -0.00611 -0.02689 D53 -3.11825 0.00091 0.00041 0.01238 0.01282 -3.10543 D54 0.01451 0.00023 0.00010 0.00367 0.00384 0.01835 D55 0.01648 0.00095 0.00044 0.01140 0.01187 0.02835 D56 -3.13394 0.00027 0.00013 0.00269 0.00288 -3.13106 D57 3.10193 0.00093 0.00044 0.00938 0.00977 3.11171 D58 -0.03451 0.00010 0.00006 -0.00065 -0.00066 -0.03517 D59 -0.04277 -0.00081 -0.00033 -0.01156 -0.01190 -0.05467 D60 3.10397 -0.00164 -0.00071 -0.02159 -0.02233 3.08164 D61 0.02594 -0.00064 -0.00030 -0.00629 -0.00662 0.01933 D62 -3.11534 -0.00100 -0.00045 -0.01031 -0.01074 -3.12608 D63 -3.11254 0.00110 0.00047 0.01463 0.01505 -3.09749 D64 0.02936 0.00074 0.00031 0.01061 0.01093 0.04029 D65 3.13304 -0.00024 -0.00011 -0.00357 -0.00366 3.12938 D66 -0.01384 -0.00002 0.00000 0.00002 0.00006 -0.01378 D67 -0.00116 0.00048 0.00021 0.00661 0.00684 0.00568 D68 3.14013 0.00083 0.00037 0.01062 0.01102 -3.13204 D69 -0.00864 0.00061 0.00029 0.00765 0.00800 -0.00063 D70 3.12779 0.00059 0.00028 0.00709 0.00747 3.13526 D71 -0.00483 -0.00101 -0.00047 -0.01198 -0.01247 -0.01730 D72 -3.13780 -0.00028 -0.00014 -0.00333 -0.00333 -3.14114 D73 1.07868 -0.00045 -0.00023 0.04787 0.04760 1.12628 D74 -3.13392 0.00311 0.00150 0.04963 0.05109 -3.08283 D75 -0.99363 0.00069 0.00039 0.03932 0.03966 -0.95396 D76 -3.08309 -0.00199 -0.00078 0.03585 0.03507 -3.04803 D77 -1.01250 0.00157 0.00095 0.03761 0.03855 -0.97395 D78 1.12779 -0.00086 -0.00017 0.02730 0.02713 1.15491 D79 -1.04177 -0.00134 -0.00091 0.04559 0.04473 -0.99705 D80 1.02882 0.00223 0.00082 0.04735 0.04821 1.07703 D81 -3.11408 -0.00020 -0.00029 0.03704 0.03679 -3.07729 D82 2.69469 0.00097 0.00052 0.02011 0.02071 2.71540 D83 0.54222 0.00361 0.00171 0.03657 0.03841 0.58062 D84 -1.48903 0.00537 0.00252 0.04339 0.04600 -1.44303 D85 -1.46820 -0.00324 -0.00155 0.01180 0.01025 -1.45795 D86 2.66251 -0.00060 -0.00036 0.02825 0.02795 2.69046 D87 0.63127 0.00116 0.00045 0.03507 0.03554 0.66680 D88 0.67892 -0.00515 -0.00234 -0.00173 -0.00403 0.67489 D89 -1.47355 -0.00251 -0.00115 0.01472 0.01367 -1.45989 D90 2.77838 -0.00075 -0.00034 0.02154 0.02126 2.79964 D91 -2.37002 0.00540 0.00241 0.05148 0.05402 -2.31600 D92 -0.20451 -0.00172 -0.00081 0.02215 0.02139 -0.18313 D93 1.84301 -0.00298 -0.00143 0.01823 0.01697 1.85998 D94 1.78040 0.00890 0.00408 0.06094 0.06505 1.84545 D95 -2.33728 0.00178 0.00087 0.03161 0.03242 -2.30486 D96 -0.28976 0.00052 0.00024 0.02769 0.02800 -0.26176 D97 -0.34328 0.00700 0.00321 0.06102 0.06422 -0.27906 D98 1.82223 -0.00013 -0.00001 0.03169 0.03159 1.85382 D99 -2.41344 -0.00138 -0.00064 0.02777 0.02717 -2.38627 D100 -0.23740 0.00160 0.00075 -0.03105 -0.03022 -0.26762 D101 -2.35924 -0.00062 -0.00028 -0.02180 -0.02207 -2.38131 D102 1.82822 0.00349 0.00159 -0.01008 -0.00845 1.81977 D103 1.92033 0.00228 0.00105 -0.04290 -0.04160 1.87873 D104 -0.20151 0.00006 0.00002 -0.03365 -0.03345 -0.23496 D105 -2.29724 0.00417 0.00189 -0.02192 -0.01983 -2.31707 D106 -2.31773 -0.00134 -0.00056 -0.05187 -0.05234 -2.37007 D107 1.84361 -0.00356 -0.00159 -0.04262 -0.04419 1.79942 D108 -0.25211 0.00055 0.00028 -0.03089 -0.03057 -0.28269 D109 0.01894 -0.00014 -0.00008 -0.00097 -0.00106 0.01788 D110 -3.11841 -0.00007 -0.00004 -0.00047 -0.00054 -3.11895 D111 -3.12664 0.00049 0.00021 0.00675 0.00705 -3.11959 D112 0.01920 0.00056 0.00024 0.00726 0.00756 0.02676 D113 0.00457 -0.00008 -0.00002 -0.00242 -0.00245 0.00212 D114 3.14066 -0.00012 -0.00004 -0.00303 -0.00305 3.13762 D115 -3.13165 -0.00030 -0.00014 -0.00604 -0.00623 -3.13787 D116 0.00445 -0.00034 -0.00016 -0.00665 -0.00682 -0.00238 Item Value Threshold Converged? Maximum Force 0.131623 0.002500 NO RMS Force 0.027370 0.001667 NO Maximum Displacement 0.368262 0.010000 NO RMS Displacement 0.077243 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.784661 0.000000 3 P 2.773755 4.569097 0.000000 4 O 1.521748 1.522833 3.182837 0.000000 5 O 1.525443 3.925438 1.525779 2.429789 0.000000 6 O 3.207070 1.512872 4.914966 2.437613 4.414548 7 O 1.506440 3.226483 3.285078 2.457458 2.459153 8 O 3.303046 1.508802 5.613964 2.448094 4.637935 9 O 3.919629 5.911047 1.506544 4.454125 2.416430 10 O 3.282334 4.122571 1.504347 2.950613 2.441187 11 O 8.284648 7.399853 9.869389 8.225679 9.464439 12 O 7.480966 5.923068 8.807609 6.970849 8.603371 13 O 4.695451 4.288133 6.457558 4.798390 5.900298 14 O 1.462514 3.449488 3.929765 2.478893 2.436045 15 O 3.928494 1.463098 5.061419 2.432735 4.740980 16 O 3.343982 5.017221 1.465412 3.854740 2.492086 17 O 8.514615 9.514368 10.508530 9.495724 9.484340 18 N 6.300540 6.479514 8.043154 6.795561 7.404686 19 N 5.873587 5.958500 8.246749 6.364702 7.215114 20 N 7.237998 7.855407 9.602750 8.020952 8.431275 21 N 7.606873 8.361552 9.211096 8.423124 8.527546 22 C 4.423403 2.588578 6.243699 3.751002 5.717554 23 C 6.011517 5.701894 7.633453 6.211299 7.142963 24 C 5.072262 3.879192 6.665697 4.733024 6.267523 25 C 6.979568 6.094958 8.748285 6.920342 8.230306 26 C 6.544961 5.140006 8.217264 6.167323 7.794982 27 C 6.238579 6.551584 8.301341 6.839823 7.435146 28 C 7.580523 8.381290 9.691580 8.458477 8.656224 29 C 7.093517 7.767171 9.031278 7.890743 8.157087 30 C 6.448628 6.737182 8.943816 7.053158 7.766074 31 C 7.138357 7.639236 8.614498 7.793379 8.071390 32 H 2.117760 4.144147 3.500842 3.313060 2.715744 33 H 3.485469 2.119723 5.754321 2.685095 4.691988 34 H 4.114310 4.677160 2.108542 3.684088 3.295014 35 H 4.203426 6.481524 2.109830 4.995135 2.704594 36 H 8.631882 7.993889 10.267847 8.725202 9.803219 37 H 7.358015 5.525938 8.596567 6.663426 8.450458 38 H 5.449070 5.166357 7.881768 5.735990 6.870608 39 H 5.204946 2.934577 6.803051 4.278155 6.412945 40 H 4.599650 2.856533 6.783409 4.046994 6.031736 41 H 6.381665 6.156707 7.630479 6.575332 7.348186 42 H 5.212524 4.125145 6.349897 4.830405 6.205114 43 H 7.150526 6.264426 9.184158 7.132454 8.499022 44 H 6.805587 5.112691 8.690166 6.309815 8.151105 45 H 6.485052 6.593702 9.119638 6.982820 7.856860 46 H 7.593935 8.077571 8.781589 8.207745 8.412900 6 7 8 9 10 6 O 0.000000 7 O 2.898147 0.000000 8 O 2.441553 3.849991 0.000000 9 O 6.385400 4.561204 6.836191 0.000000 10 O 4.690526 3.992039 5.321862 2.406947 0.000000 11 O 5.972569 7.074529 7.583278 11.295404 10.081182 12 O 4.555826 6.526524 6.390770 10.303722 8.643894 13 O 2.912930 3.503523 4.611462 7.870406 6.778677 14 O 4.043318 2.466921 3.310007 4.759612 4.487307 15 O 2.480019 4.486503 2.467592 6.326863 4.182978 16 O 4.915900 3.165949 6.173414 2.457063 2.474118 17 O 8.716964 7.528019 9.072065 11.387183 11.489808 18 N 5.213208 4.965492 6.560980 9.304126 8.666568 19 N 5.104915 4.964130 5.473337 9.454050 8.812803 20 N 7.204424 6.452172 7.192912 10.598857 10.384583 21 N 7.220440 6.273711 8.352718 10.266771 10.099563 22 C 1.370428 3.908831 2.988985 7.723717 6.033663 23 C 4.292830 4.707990 5.970079 9.007545 8.039328 24 C 2.406187 4.117617 4.371787 8.153161 6.670300 25 C 4.711272 5.842485 6.206055 10.181266 8.958435 26 C 3.774087 5.595869 5.391263 9.705390 8.181606 27 C 5.493777 5.072430 6.340824 9.498475 8.977590 28 C 7.562034 6.586820 7.933718 10.669905 10.575864 29 C 6.759874 5.910542 7.541422 10.104618 9.870447 30 C 6.105610 5.727361 6.021794 10.039280 9.578175 31 C 6.369034 5.722559 7.802208 9.774283 9.384201 32 H 3.740546 0.922997 4.675796 4.604140 4.481895 33 H 3.295236 4.319969 0.922821 6.835506 5.434219 34 H 5.123552 4.649389 5.983471 2.807995 0.922502 35 H 6.877639 4.727178 7.311713 0.923175 3.268772 36 H 6.583479 7.365840 8.100124 11.650031 10.602780 37 H 4.273495 6.555917 6.072153 10.097952 8.271905 38 H 4.319155 4.631282 4.659962 9.158626 8.299726 39 H 2.020494 4.834361 3.404006 8.283482 6.368166 40 H 2.032069 4.187781 2.665261 8.213970 6.654903 41 H 4.685493 4.996711 6.649007 8.988762 8.041756 42 H 2.636914 4.207103 4.938238 7.837943 6.302448 43 H 5.024094 6.114404 6.107808 10.593927 9.420883 44 H 3.946966 6.039294 5.114562 10.176646 8.564101 45 H 6.152846 5.983076 5.674604 10.200911 9.660880 46 H 6.733719 6.119230 8.405805 9.932527 9.539061 11 12 13 14 15 11 O 0.000000 12 O 2.670900 0.000000 13 O 3.596625 3.502476 0.000000 14 O 8.788084 8.236328 5.260948 0.000000 15 O 8.167532 6.288112 5.381890 4.670901 0.000000 16 O 9.128299 8.204671 5.919441 4.629141 5.596547 17 O 7.137322 9.059908 6.439856 8.062772 10.930298 18 N 3.228798 4.713306 2.354668 6.582167 7.678963 19 N 4.647933 5.741764 3.121120 5.632055 7.276594 20 N 6.456983 7.963722 5.311315 6.650877 9.244923 21 N 4.880323 6.829042 4.498328 7.686765 9.660471 22 C 4.900692 3.440162 2.447058 5.055657 3.315923 23 C 2.481399 3.347467 1.429378 6.524076 6.737995 24 C 3.591130 2.462060 1.434262 5.794537 4.656594 25 C 1.419706 2.476496 2.342378 7.422719 6.961429 26 C 2.464592 1.424383 2.391680 7.130286 5.775138 27 C 4.115984 5.590744 2.961445 6.211773 7.857699 28 C 6.183445 7.956326 5.307954 7.177931 9.779892 29 C 5.009717 6.802871 4.225325 6.965435 9.117892 30 C 5.820200 7.011792 4.420474 5.910068 8.087936 31 C 3.854847 5.653306 3.540351 7.442015 8.845432 32 H 7.232922 6.976912 3.768777 2.810860 5.406941 33 H 8.465492 7.302603 5.464802 3.230109 2.824225 34 H 10.328122 8.765578 7.184103 5.377970 4.540026 35 H 11.512701 10.719010 8.089127 4.886865 7.038793 36 H 0.975530 3.637197 3.963775 9.044282 8.870300 37 H 3.634193 0.975799 3.899996 8.168712 5.686192 38 H 4.451083 5.127790 2.640654 5.285903 6.429885 39 H 5.210125 3.255943 3.374779 5.891061 3.164626 40 H 4.983449 3.925837 2.658129 4.912121 3.740581 41 H 2.591325 3.324785 2.078382 7.077916 7.087463 42 H 3.943990 2.484984 2.059410 6.163252 4.719273 43 H 2.052021 3.282490 2.778751 7.381736 7.206476 44 H 3.068986 2.045408 3.054053 7.240338 5.679306 45 H 6.406776 7.352339 4.899031 5.793449 7.900776 46 H 3.890325 5.645478 3.947528 8.058320 9.199691 16 17 18 19 20 16 O 0.000000 17 O 10.056127 0.000000 18 N 7.339466 4.548722 0.000000 19 N 7.963861 3.990062 2.478627 0.000000 20 N 9.374655 2.245786 4.038618 2.320194 0.000000 21 N 8.437668 3.006559 2.248605 3.523951 3.692397 22 C 6.113430 8.430965 4.703151 4.603283 6.855595 23 C 6.922019 5.948835 1.437484 3.153211 5.163275 24 C 6.199291 7.768908 3.573028 4.204001 6.499268 25 C 8.138913 6.623063 2.517841 3.547771 5.618356 26 C 7.720851 7.891294 3.709064 4.377576 6.638251 27 C 7.788127 3.558953 1.358689 1.356025 2.697274 28 C 9.272208 1.226805 3.555959 2.764127 1.358024 29 C 8.456563 2.330211 2.218648 2.391934 2.372198 30 C 8.788282 3.437714 3.639137 1.344486 1.297044 31 C 7.757976 4.235706 1.370144 3.509366 4.436637 32 H 3.188383 7.046303 4.811841 4.954032 6.205462 33 H 6.503673 9.507372 7.323784 6.064204 7.587699 34 H 2.688903 12.134815 9.101939 9.433532 11.084346 35 H 2.752297 11.094879 9.318294 9.476296 10.447125 36 H 9.493803 6.458772 2.957012 4.467304 6.002406 37 H 8.089632 9.787699 5.453520 6.280976 8.561217 38 H 7.670831 4.960982 2.766186 0.972479 3.191344 39 H 6.712193 9.421175 5.581968 5.543302 7.813344 40 H 6.771326 7.928369 4.621572 3.980368 6.167761 41 H 6.743745 6.570823 2.071788 4.183738 6.061959 42 H 5.730560 8.439393 4.074924 5.112546 7.354349 43 H 8.698022 6.115312 2.650833 2.921761 4.907211 44 H 8.355162 8.154148 4.348752 4.445455 6.671308 45 H 9.120990 4.261271 4.501173 2.042717 2.016563 46 H 7.783820 5.103783 2.138924 4.493493 5.477808 21 22 23 24 25 21 N 0.000000 22 C 6.868391 0.000000 23 C 3.630823 3.633877 0.000000 24 C 5.797470 1.533482 2.295158 0.000000 25 C 4.572787 3.653929 1.544490 2.435083 0.000000 26 C 5.912957 2.560707 2.420077 1.552341 1.541357 27 C 2.244444 5.022370 2.514545 4.228962 3.251843 28 C 2.548726 7.229923 4.894779 6.608383 5.536104 29 C 1.356841 6.384326 3.625972 5.547036 4.416976 30 C 4.049110 5.692296 4.479008 5.479152 4.804262 31 C 1.328170 5.963886 2.509583 4.741225 3.573901 32 H 5.822417 4.632495 4.780822 4.616283 6.067419 33 H 9.009095 3.910000 6.820692 5.289804 7.078348 34 H 10.572897 6.410861 8.388657 6.969118 9.283470 35 H 10.085272 8.183582 9.156937 8.519456 10.411837 36 H 4.230779 5.576306 2.664664 4.261523 1.934400 37 H 7.630925 3.203666 4.052306 2.609901 3.289182 38 H 4.276847 3.729296 2.974112 3.505850 3.186291 39 H 7.797301 1.096574 4.389362 2.149950 4.128876 40 H 6.708488 1.096884 3.772839 2.143691 3.645640 41 H 3.914602 4.144407 1.098112 2.660991 2.159687 42 H 6.212022 2.161232 2.734700 1.097898 3.069923 43 H 4.521969 3.923953 2.175251 3.032754 1.096808 44 H 6.508171 2.591346 3.243066 2.210614 2.159798 45 H 5.080876 5.745395 5.150098 5.791018 5.316654 46 H 2.097964 6.349802 2.825567 4.995981 3.879663 26 27 28 29 30 26 C 0.000000 27 C 4.381897 0.000000 28 C 6.740185 2.420808 0.000000 29 C 5.680215 1.394947 1.426940 0.000000 30 C 5.632860 2.320609 2.332140 2.711628 0.000000 31 C 4.855052 2.167673 3.546468 2.134004 4.419949 32 H 6.033880 4.897655 6.203059 5.544336 5.650875 33 H 6.297288 7.001646 8.408582 8.137499 6.454397 34 H 8.447776 9.525178 11.217357 10.431598 10.271804 35 H 10.064613 9.465289 10.460871 9.951279 9.993129 36 H 3.284452 3.771626 5.598261 4.443903 5.538558 37 H 1.931961 6.264824 8.649399 7.537056 7.528591 38 H 3.716363 2.033147 3.735635 3.275018 2.022339 39 H 2.748730 5.971174 8.211608 7.349829 6.619237 40 H 2.788726 4.658215 6.708269 6.030548 4.935565 41 H 2.834792 3.366414 5.621082 4.253038 5.486422 42 H 2.183422 4.943861 7.330229 6.166650 6.411300 43 H 2.161361 2.912525 4.999342 4.088259 4.044957 44 H 1.097524 4.744501 6.971219 6.080126 5.565594 45 H 5.943910 3.248747 3.259810 3.745720 1.034110 46 H 5.088115 3.178240 4.531466 3.146129 5.459803 31 32 33 34 35 31 C 0.000000 32 H 5.378854 0.000000 33 H 8.541809 5.107470 0.000000 34 H 9.781412 5.118358 6.149173 0.000000 35 H 9.688124 4.593864 7.306970 3.684407 0.000000 36 H 3.341986 7.415994 8.955631 10.888425 11.795576 37 H 6.458700 7.110045 6.964898 8.352191 10.587200 38 H 4.007886 4.799428 5.302133 8.905923 9.272346 39 H 6.830087 5.604224 4.271642 6.642170 8.828326 40 H 5.962093 4.868382 3.543426 7.136592 8.621667 41 H 2.619158 5.013873 7.517291 8.286618 9.138548 42 H 5.043414 4.685114 5.843103 6.471866 8.238047 43 H 3.790520 6.336494 6.922129 9.829016 10.798943 44 H 5.584813 6.553963 5.977563 8.879373 10.567501 45 H 5.394570 6.016862 6.007773 10.392109 10.196255 46 H 1.049679 5.762192 9.181224 9.847652 9.852880 36 37 38 39 40 36 H 0.000000 37 H 4.598793 0.000000 38 H 4.474495 5.565708 0.000000 39 H 6.002092 2.733386 4.638006 0.000000 40 H 5.562475 3.805429 3.033986 1.780810 0.000000 41 H 2.814640 4.051072 4.054081 4.790419 4.521209 42 H 4.657951 2.523300 4.497025 2.514798 3.052575 43 H 2.253457 3.997229 2.575209 4.445677 3.596531 44 H 3.833100 2.258829 3.672144 2.600490 2.489094 45 H 6.219322 7.772450 2.324974 6.610990 4.856641 46 H 3.410421 6.470793 4.896737 7.141159 6.506429 41 42 43 44 45 41 H 0.000000 42 H 2.652422 0.000000 43 H 3.048639 3.885492 0.000000 44 H 3.843075 3.013371 2.266562 0.000000 45 H 6.204780 6.787276 4.479136 5.700711 0.000000 46 H 2.503818 5.086776 4.328265 5.946875 6.422436 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.655116 -1.090319 0.607095 2 15 0 2.340870 1.540813 1.463092 3 15 0 4.627841 -1.254196 -1.335896 4 8 0 3.103669 0.316508 0.975000 5 8 0 3.836681 -1.725323 -0.119300 6 8 0 1.208151 1.769239 0.486592 7 8 0 1.503045 -0.987369 -0.358044 8 8 0 1.734197 1.199913 2.801829 9 8 0 5.718150 -2.275114 -1.532431 10 8 0 5.317971 0.026633 -0.953460 11 8 0 -4.351300 2.841372 -1.414620 12 8 0 -2.163011 4.351905 -1.162847 13 8 0 -1.382650 0.985852 -0.590076 14 8 0 2.325456 -1.893690 1.783899 15 8 0 3.259649 2.676558 1.544242 16 8 0 3.797606 -1.116490 -2.535554 17 8 0 -5.359799 -3.962031 0.492734 18 7 0 -3.344010 -0.210685 -1.105661 19 7 0 -3.165113 -0.731789 1.310956 20 7 0 -4.278756 -2.658398 1.967673 21 7 0 -4.544864 -2.028888 -1.660921 22 6 0 0.061392 2.491926 0.688430 23 6 0 -2.651717 1.041334 -1.245448 24 6 0 -0.920653 2.339150 -0.479394 25 6 0 -3.351533 2.254793 -0.594891 26 6 0 -2.186409 3.219554 -0.299076 27 6 0 -3.554407 -0.930516 0.027304 28 6 0 -4.691499 -2.956139 0.708616 29 6 0 -4.311434 -2.048128 -0.324449 30 6 0 -3.560019 -1.614851 2.244708 31 6 0 -3.946139 -0.929504 -2.104678 32 1 0 1.205110 -1.746778 -0.789849 33 1 0 2.273355 0.861091 3.469743 34 1 0 5.713208 0.531614 -1.616629 35 1 0 5.478366 -3.143413 -1.734453 36 1 0 -5.050923 2.168981 -1.515006 37 1 0 -1.384446 4.874134 -0.892112 38 1 0 -2.596005 0.020484 1.547419 39 1 0 0.312698 3.553927 0.795535 40 1 0 -0.444478 2.158921 1.602956 41 1 0 -2.512489 1.252421 -2.314048 42 1 0 -0.414425 2.604587 -1.416761 43 1 0 -3.810859 1.952239 0.354040 44 1 0 -2.286758 3.587152 0.730176 45 1 0 -3.268635 -1.445086 3.222286 46 1 0 -3.949913 -0.635832 -3.112432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1685965 0.0714565 0.0615513 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4164.1696084122 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.35949105 A.U. after 13 cycles Convg = 0.8081D-08 -V/T = 2.0057 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.096878245 RMS 0.019912220 Step number 3 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00297 0.00958 0.01189 0.01349 Eigenvalues --- 0.01354 0.01803 0.02259 0.02279 0.02345 Eigenvalues --- 0.02356 0.02399 0.02406 0.02558 0.02559 Eigenvalues --- 0.02618 0.02851 0.02900 0.03032 0.03649 Eigenvalues --- 0.04316 0.04876 0.05041 0.05074 0.05255 Eigenvalues --- 0.05277 0.05305 0.05316 0.05330 0.05346 Eigenvalues --- 0.05410 0.05440 0.05463 0.05474 0.05537 Eigenvalues --- 0.05852 0.06017 0.06034 0.06226 0.07633 Eigenvalues --- 0.08511 0.10459 0.11745 0.13448 0.14013 Eigenvalues --- 0.14051 0.14294 0.14399 0.14616 0.14650 Eigenvalues --- 0.15063 0.15241 0.15391 0.15426 0.15718 Eigenvalues --- 0.15940 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16146 0.16825 Eigenvalues --- 0.19062 0.20111 0.22070 0.22097 0.22182 Eigenvalues --- 0.22211 0.22232 0.22288 0.22384 0.22527 Eigenvalues --- 0.23630 0.24404 0.24890 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25022 0.25318 0.25803 Eigenvalues --- 0.27294 0.27924 0.27998 0.33898 0.34028 Eigenvalues --- 0.34212 0.34246 0.34272 0.34331 0.38023 Eigenvalues --- 0.38171 0.39746 0.39904 0.41497 0.41628 Eigenvalues --- 0.44059 0.45337 0.49569 0.49671 0.51077 Eigenvalues --- 0.51479 0.51556 0.54232 0.54937 0.56284 Eigenvalues --- 0.57810 0.60297 0.60605 0.61575 0.65482 Eigenvalues --- 0.72702 0.76945 0.77114 0.77245 0.80119 Eigenvalues --- 0.92232 0.93046 0.93801 0.95331 0.95540 Eigenvalues --- 0.97075 0.97807 0.98476 0.99770 0.99861 Eigenvalues --- 1.00441 1.023901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.665 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.36900 -2.36900 Cosine: 0.665 > 0.500 Length: 1.500 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.16124510 RMS(Int)= 0.00347013 Iteration 2 RMS(Cart)= 0.00821382 RMS(Int)= 0.00091286 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00091279 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00091279 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87569 0.08381 0.04922 0.01128 0.06049 2.93618 R2 2.88267 0.09157 0.05222 0.01034 0.06256 2.94523 R3 2.84676 0.07849 0.04593 0.01009 0.05602 2.90278 R4 2.76375 0.02042 0.01228 -0.00726 0.00503 2.76878 R5 2.87774 0.09688 0.05489 0.01148 0.06636 2.94410 R6 2.85891 0.06965 0.04223 0.00992 0.05214 2.91106 R7 2.85122 0.08569 0.04894 0.01307 0.06201 2.91324 R8 2.76485 0.02118 0.01260 -0.00763 0.00498 2.76983 R9 2.88331 0.09121 0.05266 0.01370 0.06636 2.94967 R10 2.84696 0.08936 0.04956 0.01075 0.06031 2.90726 R11 2.84280 0.08087 0.04588 0.01190 0.05778 2.90059 R12 2.76923 0.02440 0.01481 -0.00714 0.00767 2.77690 R13 2.58973 0.03893 0.03270 0.00830 0.04100 2.63073 R14 1.74421 0.05204 0.02830 0.00583 0.03412 1.77833 R15 1.74388 0.05266 0.02846 0.00612 0.03458 1.77846 R16 1.74455 0.05155 0.02813 0.00622 0.03436 1.77891 R17 1.74328 0.05174 0.02798 0.00647 0.03445 1.77773 R18 2.68286 -0.00657 -0.00695 -0.00714 -0.01410 2.66876 R19 1.84348 -0.00370 -0.00387 -0.00014 -0.00401 1.83947 R20 2.69169 -0.00368 -0.00256 -0.01011 -0.01267 2.67902 R21 1.84399 -0.00521 -0.00566 0.00053 -0.00513 1.83886 R22 2.70113 -0.00272 -0.00662 -0.00023 -0.00655 2.69458 R23 2.71036 0.00085 -0.00059 0.00360 0.00316 2.71352 R24 2.31832 0.00393 -0.00038 -0.00537 -0.00575 2.31258 R25 2.71645 0.00064 -0.00027 0.00300 0.00273 2.71918 R26 2.56755 0.01137 0.01068 0.00151 0.01223 2.57978 R27 2.58920 0.01794 0.01731 0.00365 0.02096 2.61015 R28 2.56252 0.01500 0.01083 0.00129 0.01219 2.57470 R29 2.54071 0.02996 0.02355 0.00359 0.02720 2.56791 R30 1.83772 0.03980 0.02737 0.00148 0.02885 1.86656 R31 2.56629 0.04617 0.03648 0.00964 0.04606 2.61235 R32 2.45106 -0.00194 -0.00349 -0.00434 -0.00783 2.44323 R33 2.56406 0.01964 0.01687 0.00369 0.02054 2.58460 R34 2.50988 -0.01734 -0.01911 -0.00355 -0.02270 2.48718 R35 2.89786 -0.00821 -0.01631 -0.00154 -0.01785 2.88001 R36 2.07222 0.00170 0.00146 0.00011 0.00157 2.07379 R37 2.07281 0.00119 0.00118 -0.00139 -0.00021 2.07260 R38 2.91866 0.00033 0.00056 -0.00207 -0.00172 2.91695 R39 2.07513 0.00014 0.00024 0.00076 0.00100 2.07613 R40 2.93350 0.00139 0.00397 0.00532 0.00929 2.94279 R41 2.07473 0.00061 0.00118 -0.00060 0.00058 2.07531 R42 2.91274 -0.00028 0.00203 0.00524 0.00706 2.91980 R43 2.07267 0.00202 0.00306 0.00024 0.00330 2.07596 R44 2.07402 0.00182 0.00296 -0.00058 0.00238 2.07640 R45 2.63607 -0.00379 -0.00659 -0.00592 -0.01249 2.62358 R46 2.69653 0.03335 0.03160 0.00066 0.03220 2.72873 R47 1.95418 0.04288 0.03672 0.00328 0.04000 1.99419 R48 1.98361 0.02481 0.02564 0.00003 0.02567 2.00928 A1 1.84590 -0.00835 -0.04307 0.01912 -0.02727 1.81863 A2 1.89350 -0.01998 -0.06157 0.01308 -0.05102 1.84248 A3 1.96030 0.00684 0.03454 -0.00649 0.02916 1.98946 A4 1.89202 -0.00276 -0.02316 0.00198 -0.02515 1.86688 A5 1.90614 0.00593 0.03085 -0.01150 0.01948 1.92562 A6 1.96132 0.01650 0.05917 -0.01392 0.04577 2.00710 A7 1.86455 -0.01173 -0.04920 0.02310 -0.02981 1.83474 A8 1.87984 -0.00417 -0.03211 0.01084 -0.02549 1.85435 A9 1.90425 0.00580 0.02910 -0.00812 0.02150 1.92575 A10 1.88154 -0.01862 -0.05488 0.00192 -0.05616 1.82538 A11 1.97009 0.01228 0.04921 -0.00942 0.04079 2.01088 A12 1.95916 0.01437 0.05421 -0.01540 0.03953 1.99869 A13 1.84423 -0.00664 -0.03554 0.00540 -0.03332 1.81091 A14 1.87347 -0.01796 -0.05877 0.01847 -0.04287 1.83060 A15 1.96926 0.00064 0.01546 0.00318 0.01960 1.98886 A16 1.85264 -0.00738 -0.03201 0.00103 -0.03450 1.81813 A17 1.94648 0.01458 0.05428 -0.01895 0.03542 1.98189 A18 1.96928 0.01409 0.04999 -0.00740 0.04290 2.01217 A19 2.30918 0.02222 0.01078 0.02531 0.03609 2.34527 A20 2.28206 0.02257 0.01060 0.02091 0.03150 2.31357 A21 2.22822 -0.00027 -0.01163 -0.01129 -0.02291 2.20531 A22 2.08330 -0.00077 -0.02372 -0.00724 -0.03096 2.05233 A23 2.08315 -0.00134 -0.02586 -0.00781 -0.03367 2.04948 A24 2.06911 -0.00132 -0.02713 -0.00719 -0.03432 2.03479 A25 2.07130 -0.00425 -0.03417 -0.00384 -0.03801 2.03328 A26 1.85425 0.00347 0.01159 -0.00119 0.01040 1.86465 A27 1.84451 0.00545 0.01717 0.00089 0.01806 1.86258 A28 1.85954 -0.00385 -0.01433 0.00661 -0.00842 1.85112 A29 2.23586 0.00120 0.00435 0.00033 0.00454 2.24040 A30 2.21141 -0.00098 -0.00090 0.00137 0.00032 2.21173 A31 1.83589 -0.00022 -0.00346 -0.00190 -0.00543 1.83046 A32 2.06788 -0.00955 -0.02548 0.00156 -0.02413 2.04374 A33 2.10778 0.00446 0.01204 -0.00199 0.00955 2.11733 A34 2.10726 0.00506 0.01316 -0.00008 0.01259 2.11985 A35 2.14461 -0.00467 -0.00777 0.00233 -0.00543 2.13917 A36 1.83722 0.00242 0.00058 0.00059 0.00109 1.83830 A37 1.95108 -0.00668 -0.01943 -0.00128 -0.02068 1.93040 A38 1.91063 0.00275 -0.00140 0.00909 0.00765 1.91829 A39 1.92689 0.00147 0.00268 -0.01031 -0.00746 1.91943 A40 1.89403 0.00035 0.00137 0.00455 0.00579 1.89982 A41 1.88531 0.00365 0.01747 -0.00119 0.01620 1.90151 A42 1.89471 -0.00146 0.00006 -0.00078 -0.00087 1.89384 A43 1.92751 -0.00460 -0.01269 0.00584 -0.00655 1.92096 A44 1.81281 0.00259 0.00150 -0.00823 -0.00775 1.80506 A45 1.91885 0.00261 0.02240 -0.00247 0.02024 1.93910 A46 2.00990 0.00228 0.00645 0.00031 0.00727 2.01717 A47 1.89982 -0.00165 -0.01474 0.00411 -0.01077 1.88905 A48 1.89264 -0.00089 -0.00044 -0.00029 -0.00068 1.89196 A49 1.93805 -0.00369 -0.01631 0.00926 -0.00680 1.93125 A50 1.85610 0.00277 0.00985 -0.00514 0.00413 1.86022 A51 1.88679 0.00035 0.01106 -0.00929 0.00190 1.88868 A52 1.95758 0.00165 0.00331 0.00747 0.01128 1.96886 A53 1.90798 0.00158 0.00735 -0.00503 0.00226 1.91024 A54 1.91561 -0.00274 -0.01530 0.00220 -0.01323 1.90238 A55 1.98285 0.00162 -0.00084 0.00514 0.00498 1.98782 A56 1.96548 -0.00174 -0.01069 0.00622 -0.00419 1.96129 A57 1.89506 0.00249 0.02463 -0.00195 0.02247 1.91752 A58 1.80297 -0.00050 -0.00747 -0.00481 -0.01377 1.78920 A59 1.91500 -0.00213 -0.00614 -0.00638 -0.01265 1.90235 A60 1.89988 -0.00002 -0.00120 0.00143 0.00053 1.90041 A61 1.94661 0.00470 0.01124 -0.00488 0.00568 1.95229 A62 1.97537 -0.00505 -0.02900 -0.00087 -0.02929 1.94607 A63 1.87961 0.00263 0.03003 -0.00638 0.02359 1.90320 A64 1.81221 -0.00230 -0.00904 0.00060 -0.00970 1.80251 A65 1.95351 -0.00182 -0.01026 0.00503 -0.00482 1.94870 A66 1.89706 0.00149 0.00480 0.00733 0.01253 1.90959 A67 2.30132 -0.00578 -0.01161 -0.00328 -0.01502 2.28630 A68 1.87364 -0.00341 -0.00219 0.00236 0.00013 1.87377 A69 2.10821 0.00918 0.01379 0.00089 0.01471 2.12293 A70 2.10421 0.00549 0.00444 0.00006 0.00454 2.10875 A71 2.14057 0.00557 0.01350 0.00320 0.01674 2.15731 A72 2.03840 -0.01106 -0.01793 -0.00327 -0.02128 2.01712 A73 1.90750 0.00123 0.00228 -0.00044 0.00184 1.90935 A74 2.31353 -0.00638 -0.01278 -0.00127 -0.01406 2.29947 A75 2.06214 0.00515 0.01050 0.00174 0.01223 2.07436 A76 2.14463 0.01095 0.02687 -0.00319 0.02380 2.16843 A77 2.05551 -0.00942 -0.02732 -0.00082 -0.02821 2.02730 A78 2.08304 -0.00153 0.00044 0.00402 0.00440 2.08744 A79 1.97007 -0.00002 0.00256 0.00019 0.00269 1.97277 A80 2.15893 -0.00506 -0.01777 -0.00648 -0.02426 2.13467 A81 2.15403 0.00508 0.01509 0.00662 0.02169 2.17572 D1 2.90813 -0.00694 -0.03955 0.01617 -0.02085 2.88729 D2 0.88139 0.01008 0.04689 -0.00217 0.04215 0.92354 D3 -1.29732 -0.00121 -0.00923 0.01062 0.00142 -1.29590 D4 -0.95205 0.01004 0.03778 -0.02842 0.00795 -0.94410 D5 1.07570 -0.01865 -0.07233 -0.00257 -0.07366 1.00204 D6 -3.06527 0.00353 0.00415 -0.02553 -0.02121 -3.08648 D7 2.96289 -0.00926 -0.05149 0.01559 -0.03355 2.92934 D8 0.96619 0.01230 0.04986 -0.01467 0.03350 0.99969 D9 -1.14218 -0.00369 -0.00950 0.00720 -0.00294 -1.14513 D10 -0.91430 0.01132 0.04027 -0.02577 0.01270 -0.90160 D11 1.10312 -0.01813 -0.07083 -0.00671 -0.07585 1.02728 D12 -3.04916 0.00022 -0.00719 -0.02363 -0.03071 -3.07988 D13 2.79805 -0.00872 -0.04648 0.00726 -0.03640 2.76166 D14 0.78177 0.01108 0.05097 -0.01781 0.03031 0.81208 D15 -1.39212 -0.00203 -0.01264 0.00692 -0.00568 -1.39780 D16 0.91705 0.01281 0.04992 -0.00869 0.03909 0.95614 D17 2.92325 -0.01228 -0.05873 0.02463 -0.03166 2.89159 D18 -1.17950 -0.00035 0.00205 0.00358 0.00533 -1.17417 D19 3.09213 -0.01058 -0.04532 0.00932 -0.03390 3.05823 D20 1.12050 0.00868 0.03948 -0.00240 0.03498 1.15548 D21 -1.05986 0.00337 0.00744 -0.00861 -0.00116 -1.06103 D22 1.10524 0.01176 0.04781 0.00121 0.04735 1.15259 D23 3.09137 -0.01462 -0.05308 0.02487 -0.02680 3.06457 D24 -1.04052 0.00670 0.01942 0.00496 0.02465 -1.01587 D25 -2.94517 -0.00405 -0.02720 0.00995 -0.01484 -2.96001 D26 1.37208 0.01486 0.06033 -0.00487 0.05360 1.42568 D27 -0.76482 -0.00686 -0.01506 0.02253 0.00692 -0.75790 D28 -3.01534 -0.00137 -0.01058 -0.00200 -0.01264 -3.02798 D29 1.16865 0.00064 0.00136 -0.01297 -0.01166 1.15699 D30 -0.91617 -0.00019 0.00051 -0.01136 -0.01075 -0.92692 D31 1.13430 0.00107 0.02923 0.02071 0.05049 1.18479 D32 -3.10674 0.00032 0.01132 0.02242 0.03322 -3.07352 D33 -1.00151 0.00089 0.01988 0.02685 0.04671 -0.95481 D34 -1.09020 -0.00260 -0.03242 -0.02044 -0.05369 -1.14389 D35 -3.12612 0.00046 -0.00939 -0.01731 -0.02639 3.13067 D36 1.05970 -0.00008 -0.01847 -0.02161 -0.03955 1.02015 D37 -2.89012 -0.00295 -0.02417 -0.01183 -0.03591 -2.92604 D38 -0.72579 -0.00115 -0.02249 -0.01332 -0.03549 -0.76128 D39 1.29632 0.00035 -0.01236 -0.01907 -0.03126 1.26506 D40 2.70735 0.00262 -0.00030 -0.00545 -0.00601 2.70134 D41 0.57320 0.00100 -0.00113 -0.01675 -0.01843 0.55477 D42 -1.48293 0.00257 0.00606 -0.01194 -0.00611 -1.48903 D43 0.86031 -0.00025 -0.04133 -0.02220 -0.06395 0.79636 D44 -1.18577 -0.00177 -0.03843 -0.01601 -0.05403 -1.23980 D45 2.96844 -0.00093 -0.03105 -0.01901 -0.04990 2.91855 D46 -2.29087 -0.00062 -0.04260 -0.05398 -0.09711 -2.38798 D47 1.94624 -0.00214 -0.03970 -0.04779 -0.08719 1.85905 D48 -0.18274 -0.00130 -0.03232 -0.05079 -0.08306 -0.26579 D49 -0.03961 -0.00092 -0.01746 -0.01447 -0.03176 -0.07137 D50 3.10674 -0.00031 -0.00750 -0.00795 -0.01552 3.09122 D51 3.10995 -0.00060 -0.01640 0.01192 -0.00428 3.10567 D52 -0.02689 0.00000 -0.00645 0.01844 0.01197 -0.01492 D53 -3.10543 0.00053 0.01354 -0.00458 0.00895 -3.09648 D54 0.01835 0.00039 0.00405 0.01600 0.01997 0.03832 D55 0.02835 0.00023 0.01253 -0.03048 -0.01791 0.01044 D56 -3.13106 0.00009 0.00305 -0.00991 -0.00689 -3.13795 D57 3.11171 0.00077 0.01032 0.01100 0.02116 3.13286 D58 -0.03517 0.00007 -0.00069 0.00376 0.00290 -0.03227 D59 -0.05467 -0.00081 -0.01256 -0.01264 -0.02524 -0.07990 D60 3.08164 -0.00151 -0.02357 -0.01988 -0.04350 3.03815 D61 0.01933 -0.00059 -0.00699 -0.00673 -0.01380 0.00552 D62 -3.12608 -0.00077 -0.01134 -0.00491 -0.01620 3.14090 D63 -3.09749 0.00099 0.01589 0.01693 0.03271 -3.06478 D64 0.04029 0.00082 0.01154 0.01876 0.03031 0.07060 D65 3.12938 -0.00015 -0.00386 0.00271 -0.00110 3.12828 D66 -0.01378 -0.00005 0.00007 -0.00254 -0.00235 -0.01613 D67 0.00568 0.00045 0.00722 0.00622 0.01351 0.01919 D68 -3.13204 0.00064 0.01163 0.00438 0.01606 -3.11599 D69 -0.00063 0.00023 0.00845 -0.01627 -0.00777 -0.00840 D70 3.13526 0.00033 0.00788 -0.01091 -0.00292 3.13234 D71 -0.01730 -0.00027 -0.01317 0.02921 0.01599 -0.00131 D72 -3.14114 -0.00001 -0.00352 0.00885 0.00521 -3.13592 D73 1.12628 -0.00069 0.05026 -0.09758 -0.04724 1.07904 D74 -3.08283 0.00142 0.05394 -0.09288 -0.03914 -3.12197 D75 -0.95396 0.00014 0.04188 -0.08862 -0.04683 -1.00079 D76 -3.04803 -0.00123 0.03702 -0.08402 -0.04688 -3.09491 D77 -0.97395 0.00088 0.04070 -0.07932 -0.03879 -1.01274 D78 1.15491 -0.00040 0.02864 -0.07505 -0.04648 1.10844 D79 -0.99705 -0.00078 0.04723 -0.08313 -0.03564 -1.03269 D80 1.07703 0.00134 0.05090 -0.07843 -0.02755 1.04948 D81 -3.07729 0.00006 0.03884 -0.07416 -0.03523 -3.11252 D82 2.71540 0.00070 0.02187 0.04151 0.06343 2.77883 D83 0.58062 0.00226 0.04055 0.03423 0.07495 0.65557 D84 -1.44303 0.00347 0.04856 0.03785 0.08657 -1.35647 D85 -1.45795 -0.00193 0.01083 0.04322 0.05400 -1.40394 D86 2.69046 -0.00037 0.02951 0.03594 0.06552 2.75598 D87 0.66680 0.00085 0.03752 0.03956 0.07714 0.74395 D88 0.67489 -0.00318 -0.00425 0.04857 0.04444 0.71933 D89 -1.45989 -0.00162 0.01443 0.04130 0.05596 -1.40392 D90 2.79964 -0.00041 0.02244 0.04492 0.06759 2.86723 D91 -2.31600 0.00407 0.05704 0.04296 0.10037 -2.21563 D92 -0.18313 -0.00090 0.02258 0.03965 0.06238 -0.12075 D93 1.85998 -0.00134 0.01791 0.05107 0.06927 1.92925 D94 1.84545 0.00581 0.06868 0.03049 0.09924 1.94469 D95 -2.30486 0.00084 0.03423 0.02717 0.06125 -2.24361 D96 -0.26176 0.00040 0.02956 0.03860 0.06815 -0.19362 D97 -0.27906 0.00461 0.06781 0.03031 0.09812 -0.18093 D98 1.85382 -0.00036 0.03335 0.02700 0.06013 1.91395 D99 -2.38627 -0.00080 0.02868 0.03842 0.06703 -2.31924 D100 -0.26762 0.00090 -0.03190 -0.05664 -0.08834 -0.35596 D101 -2.38131 -0.00057 -0.02330 -0.05061 -0.07378 -2.45509 D102 1.81977 0.00204 -0.00892 -0.06019 -0.06894 1.75083 D103 1.87873 0.00158 -0.04393 -0.05008 -0.09341 1.78532 D104 -0.23496 0.00011 -0.03532 -0.04405 -0.07885 -0.31381 D105 -2.31707 0.00273 -0.02094 -0.05363 -0.07401 -2.39108 D106 -2.37007 -0.00111 -0.05527 -0.05915 -0.11435 -2.48442 D107 1.79942 -0.00258 -0.04666 -0.05312 -0.09979 1.69963 D108 -0.28269 0.00003 -0.03228 -0.06271 -0.09495 -0.37764 D109 0.01788 -0.00010 -0.00111 -0.00171 -0.00289 0.01499 D110 -3.11895 -0.00014 -0.00057 -0.00618 -0.00692 -3.12588 D111 -3.11959 0.00047 0.00744 0.00395 0.01161 -3.10798 D112 0.02676 0.00043 0.00799 -0.00051 0.00757 0.03433 D113 0.00212 -0.00026 -0.00259 -0.01136 -0.01396 -0.01184 D114 3.13762 -0.00016 -0.00322 -0.00563 -0.00878 3.12884 D115 -3.13787 -0.00036 -0.00657 -0.00598 -0.01266 3.13266 D116 -0.00238 -0.00026 -0.00720 -0.00025 -0.00747 -0.00985 Item Value Threshold Converged? Maximum Force 0.096878 0.002500 NO RMS Force 0.019912 0.001667 NO Maximum Displacement 0.963388 0.010000 NO RMS Displacement 0.163281 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.868297 0.000000 3 P 2.855895 4.649238 0.000000 4 O 1.553761 1.557951 3.245261 0.000000 5 O 1.558548 3.991778 1.560897 2.455870 0.000000 6 O 3.267513 1.540465 4.982297 2.460183 4.464847 7 O 1.536087 3.283075 3.322562 2.460631 2.487105 8 O 3.344359 1.541618 5.709335 2.479451 4.704718 9 O 3.981909 5.980663 1.538458 4.500620 2.438324 10 O 3.346656 4.156054 1.534924 2.983720 2.454250 11 O 8.246457 7.400351 9.920406 8.201600 9.457324 12 O 7.553419 6.019212 8.915406 7.054892 8.680838 13 O 4.659361 4.270939 6.447577 4.742685 5.872868 14 O 1.465174 3.565603 4.014830 2.532175 2.482443 15 O 4.014570 1.465732 5.135405 2.482507 4.800091 16 O 3.454135 5.130389 1.469471 3.942969 2.541297 17 O 8.210243 9.454759 10.187167 9.281061 9.152517 18 N 6.168937 6.443759 7.932110 6.683443 7.278579 19 N 5.460884 5.787803 7.887978 6.039335 6.814029 20 N 6.781900 7.707255 9.168157 7.685137 7.957418 21 N 7.478765 8.351944 9.080408 8.324861 8.395793 22 C 4.490473 2.617919 6.335120 3.786258 5.786755 23 C 5.956592 5.683066 7.611867 6.150953 7.099622 24 C 5.113814 3.894316 6.734455 4.744830 6.313954 25 C 6.918008 6.071588 8.753762 6.864772 8.192163 26 C 6.576946 5.172991 8.291377 6.190181 7.838588 27 C 5.976915 6.470480 8.065936 6.637462 7.175885 28 C 7.252448 8.306343 9.362205 8.224772 8.307500 29 C 6.844311 7.702814 8.788308 7.702974 7.900641 30 C 5.947013 6.552358 8.490867 6.675566 7.262072 31 C 7.089804 7.660100 8.577133 7.753020 8.028180 32 H 2.141058 4.220876 3.514892 3.329178 2.731748 33 H 3.502411 2.144494 5.842076 2.703107 4.743326 34 H 4.198190 4.719797 2.128259 3.735175 3.321406 35 H 4.253773 6.560052 2.132897 5.041704 2.721012 36 H 8.563007 7.976476 10.299843 8.675226 9.770916 37 H 7.531596 5.706117 8.790327 6.844539 8.623263 38 H 4.985160 4.932186 7.488775 5.349654 6.428969 39 H 5.284182 2.958269 6.902024 4.327094 6.490055 40 H 4.637051 2.872018 6.858900 4.056368 6.081692 41 H 6.391448 6.163861 7.665118 6.562980 7.366940 42 H 5.301219 4.152322 6.455163 4.875982 6.292519 43 H 6.968379 6.146528 9.084951 6.966469 8.347286 44 H 6.849413 5.144889 8.772217 6.338459 8.206659 45 H 5.875879 6.333480 8.577925 6.509544 7.248428 46 H 7.632137 8.125801 8.838383 8.227720 8.465988 6 7 8 9 10 6 O 0.000000 7 O 2.915210 0.000000 8 O 2.438396 3.875450 0.000000 9 O 6.465272 4.628113 6.916944 0.000000 10 O 4.743236 4.023362 5.382930 2.424687 0.000000 11 O 5.962859 7.017545 7.465561 11.383927 10.168899 12 O 4.618720 6.528302 6.418740 10.448694 8.796249 13 O 2.863965 3.445708 4.536440 7.897164 6.773130 14 O 4.127966 2.531498 3.391384 4.810852 4.548357 15 O 2.538738 4.542283 2.529864 6.380938 4.211631 16 O 5.017976 3.231755 6.287665 2.516553 2.538187 17 O 8.648947 7.270696 8.979172 11.046130 11.224743 18 N 5.150067 4.819412 6.466417 9.229953 8.584756 19 N 4.939462 4.577604 5.254300 9.088913 8.493404 20 N 7.072825 6.064749 7.009230 10.125343 10.005441 21 N 7.179141 6.145998 8.293517 10.171457 10.006315 22 C 1.392121 3.946171 2.960646 7.830051 6.113001 23 C 4.245730 4.630477 5.881536 9.028477 8.036390 24 C 2.398727 4.126966 4.324202 8.253952 6.741288 25 C 4.673609 5.765056 6.083806 10.218284 8.987156 26 C 3.788239 5.592880 5.347737 9.809762 8.271196 27 C 5.398245 4.813908 6.208920 9.277088 8.782094 28 C 7.482193 6.299699 7.822893 10.323759 10.302140 29 C 6.677276 5.674897 7.432257 9.874094 9.672160 30 C 5.944265 5.290733 5.797060 9.550928 9.176124 31 C 6.355228 5.663195 7.762559 9.785343 9.375800 32 H 3.777140 0.941054 4.724404 4.657202 4.505559 33 H 3.304185 4.340046 0.941121 6.896196 5.483263 34 H 5.189126 4.691880 6.059532 2.829416 0.940734 35 H 6.958495 4.790414 7.393395 0.941356 3.297929 36 H 6.561248 7.292597 7.954007 11.718826 10.671207 37 H 4.416408 6.644878 6.197605 10.327428 8.506331 38 H 4.097149 4.193590 4.374485 8.760425 7.937666 39 H 2.045189 4.873498 3.390998 8.395740 6.457167 40 H 2.045506 4.220836 2.605432 8.295703 6.708796 41 H 4.660328 4.975978 6.590568 9.079972 8.094413 42 H 2.641293 4.251227 4.915002 7.985954 6.412066 43 H 4.903459 5.938747 5.881189 10.514441 9.340399 44 H 3.965960 6.058175 5.077596 10.280477 8.647574 45 H 5.943466 5.477829 5.368909 9.604200 9.163977 46 H 6.738912 6.140508 8.389234 10.056653 9.614002 11 12 13 14 15 11 O 0.000000 12 O 2.643482 0.000000 13 O 3.595179 3.467912 0.000000 14 O 8.716802 8.305516 5.249001 0.000000 15 O 8.240155 6.466784 5.394658 4.779814 0.000000 16 O 9.235062 8.333031 5.952653 4.734159 5.705537 17 O 7.124214 9.046077 6.449761 7.759825 10.895141 18 N 3.207055 4.632239 2.347649 6.468672 7.675699 19 N 4.693859 5.796136 3.053876 5.219925 7.160377 20 N 6.495641 8.022328 5.285887 6.169384 9.137324 21 N 4.810725 6.712156 4.510184 7.578598 9.671066 22 C 4.885778 3.495038 2.434813 5.140107 3.382957 23 C 2.478508 3.257741 1.425910 6.479927 6.756453 24 C 3.608249 2.465506 1.435936 5.847298 4.710420 25 C 1.412245 2.450070 2.331880 7.349015 6.998226 26 C 2.458237 1.417675 2.400698 7.164305 5.864021 27 C 4.122258 5.578861 2.938944 5.963919 7.815657 28 C 6.188821 7.964476 5.310609 6.849110 9.735875 29 C 4.978330 6.749754 4.212685 6.730217 9.082398 30 C 5.879446 7.102113 4.370910 5.378348 7.956737 31 C 3.783564 5.519639 3.573055 7.408669 8.888089 32 H 7.178626 6.970506 3.736258 2.873689 5.478539 33 H 8.351102 7.351642 5.398647 3.280081 2.879077 34 H 10.458572 8.944891 7.197178 5.458499 4.576507 35 H 11.582637 10.845741 8.113329 4.924788 7.104359 36 H 0.973406 3.607346 3.972600 8.933444 8.922248 37 H 3.599553 0.973085 3.911714 8.345674 5.946912 38 H 4.543060 5.225514 2.540144 4.829056 6.265667 39 H 5.234240 3.364596 3.370526 5.986280 3.237870 40 H 4.938315 3.975574 2.673726 4.971870 3.787215 41 H 2.606203 3.172428 2.090035 7.095428 7.124449 42 H 4.002416 2.467330 2.062462 6.257790 4.777382 43 H 2.062927 3.293768 2.715196 7.182715 7.154900 44 H 3.042373 2.057611 3.090598 7.294526 5.758823 45 H 6.494666 7.482273 4.832753 5.123739 7.702148 46 H 3.773340 5.436449 3.984646 8.109196 9.263063 16 17 18 19 20 16 O 0.000000 17 O 9.756762 0.000000 18 N 7.258916 4.571862 0.000000 19 N 7.652374 4.024906 2.481998 0.000000 20 N 8.985658 2.267650 4.059732 2.344213 0.000000 21 N 8.322098 3.032045 2.250006 3.541267 3.721798 22 C 6.244169 8.455045 4.691404 4.563872 6.851649 23 C 6.941376 5.973801 1.438929 3.154568 5.185751 24 C 6.312184 7.796317 3.569643 4.190237 6.513674 25 C 8.195525 6.660788 2.524055 3.614204 5.687534 26 C 7.834706 7.961653 3.719636 4.475097 6.746243 27 C 7.585031 3.575904 1.365159 1.362475 2.710848 28 C 8.970068 1.223764 3.578410 2.802023 1.382396 29 C 8.236837 2.353446 2.218579 2.401685 2.391524 30 C 8.388596 3.449735 3.646238 1.358881 1.292903 31 C 7.743005 4.251007 1.381233 3.523366 4.459353 32 H 3.218764 6.748568 4.662649 4.556774 5.779722 33 H 6.609884 9.385783 7.227655 5.820801 7.360269 34 H 2.741901 11.892408 9.041231 9.149598 10.740465 35 H 2.795581 10.708915 9.230077 9.084820 9.928169 36 H 9.588488 6.435754 2.958567 4.501073 6.023339 37 H 8.291799 9.822205 5.410579 6.379945 8.669612 38 H 7.334669 5.009611 2.778650 0.987743 3.227649 39 H 6.847341 9.472976 5.587192 5.554574 7.854556 40 H 6.889286 8.003425 4.644095 3.997058 6.220032 41 H 6.818039 6.585502 2.065633 4.174360 6.073690 42 H 5.880819 8.447083 4.064345 5.074490 7.343025 43 H 8.659768 6.183295 2.672424 3.004335 4.999084 44 H 8.476122 8.313047 4.414741 4.642703 6.881968 45 H 8.651346 4.299010 4.516880 2.055339 2.033004 46 H 7.865094 5.141772 2.146670 4.511316 5.516633 21 22 23 24 25 21 N 0.000000 22 C 6.875304 0.000000 23 C 3.631405 3.613053 0.000000 24 C 5.801811 1.524035 2.286503 0.000000 25 C 4.558023 3.623885 1.543581 2.432587 0.000000 26 C 5.910300 2.566651 2.409044 1.557256 1.545093 27 C 2.249310 5.014213 2.524408 4.234013 3.291434 28 C 2.566296 7.250449 4.920733 6.635725 5.586585 29 C 1.367709 6.379792 3.627283 5.547912 4.429150 30 C 4.058862 5.674895 4.491659 5.484683 4.886113 31 C 1.316157 5.979459 2.520942 4.755761 3.554235 32 H 5.678084 4.691315 4.715276 4.645702 6.000916 33 H 8.944157 3.900489 6.738976 5.258716 6.962164 34 H 10.494840 6.506105 8.408065 7.058864 9.345889 35 H 9.969793 8.290080 9.170043 8.618004 10.435880 36 H 4.175615 5.553956 2.692457 4.283241 1.933469 37 H 7.554198 3.325677 3.997040 2.651115 3.277159 38 H 4.304088 3.657123 2.979299 3.476420 3.287574 39 H 7.813677 1.097405 4.382895 2.146580 4.133893 40 H 6.754725 1.096773 3.772533 2.147356 3.605912 41 H 3.905922 4.127958 1.098639 2.650658 2.158771 42 H 6.206826 2.154834 2.730802 1.098205 3.088927 43 H 4.540757 3.825510 2.166425 2.980305 1.098552 44 H 6.568410 2.592462 3.266157 2.212475 2.173276 45 H 5.110209 5.703133 5.165003 5.785120 5.414394 46 H 2.110570 6.356663 2.821703 4.995285 3.822379 26 27 28 29 30 26 C 0.000000 27 C 4.443058 0.000000 28 C 6.824106 2.438717 0.000000 29 C 5.715040 1.388338 1.443980 0.000000 30 C 5.758126 2.321552 2.346638 2.710065 0.000000 31 C 4.840790 2.177096 3.559998 2.134136 4.428846 32 H 6.042866 4.621126 5.875273 5.281279 5.186499 33 H 6.269500 6.855595 8.268509 8.012398 6.185398 34 H 8.561966 9.356453 10.969950 10.255679 9.909697 35 H 10.160479 9.219841 10.072641 9.692208 9.465362 36 H 3.282469 3.777486 5.592176 4.413699 5.575831 37 H 1.936583 6.295835 8.705968 7.527892 7.669304 38 H 3.843159 2.056906 3.787411 3.297658 2.055031 39 H 2.778854 5.994095 8.264320 7.368886 6.657186 40 H 2.796949 4.695971 6.781503 6.072295 4.979057 41 H 2.791233 3.366008 5.634825 4.245558 5.486094 42 H 2.178202 4.932158 7.335690 6.152002 6.387131 43 H 2.166318 2.969811 5.078286 4.127673 4.147511 44 H 1.098784 4.883399 7.146531 6.192466 5.802946 45 H 6.086570 3.262308 3.298671 3.764986 1.055277 46 H 5.022146 3.195288 4.563761 3.165628 5.479179 31 32 33 34 35 31 C 0.000000 32 H 5.315269 0.000000 33 H 8.502773 5.149196 0.000000 34 H 9.788610 5.150352 6.216383 0.000000 35 H 9.686449 4.639430 7.368267 3.719013 0.000000 36 H 3.296701 7.345991 8.806141 11.002974 11.844673 37 H 6.363439 7.189153 7.116185 8.605334 10.800776 38 H 4.032727 4.372711 4.998029 8.582820 8.854432 39 H 6.849309 5.662395 4.279300 6.746514 8.941541 40 H 6.007162 4.929568 3.500457 7.208444 8.704623 41 H 2.624876 5.004983 7.469903 8.357618 9.225584 42 H 5.055996 4.745613 5.838311 6.596783 8.386083 43 H 3.797866 6.178309 6.695004 9.787605 10.706105 44 H 5.619031 6.591521 5.957023 8.983703 10.666973 45 H 5.418358 5.495360 5.639417 9.942305 9.560558 46 H 1.063263 5.792620 9.173194 9.934305 9.973561 36 37 38 39 40 36 H 0.000000 37 H 4.564918 0.000000 38 H 4.553876 5.703348 0.000000 39 H 6.016990 2.907148 4.632178 0.000000 40 H 5.505755 3.921210 3.023838 1.780836 0.000000 41 H 2.883393 3.925251 4.044786 4.774423 4.522308 42 H 4.728270 2.519652 4.438795 2.495661 3.056097 43 H 2.257816 4.016085 2.692771 4.398035 3.481026 44 H 3.811837 2.272025 3.909051 2.611392 2.503790 45 H 6.282522 7.952774 2.342732 6.634338 4.875805 46 H 3.338755 6.295442 4.918500 7.138494 6.536905 41 42 43 44 45 41 H 0.000000 42 H 2.648583 0.000000 43 H 3.050202 3.859254 0.000000 44 H 3.822289 2.991275 2.299113 0.000000 45 H 6.207202 6.748683 4.593706 5.963720 0.000000 46 H 2.493643 5.090252 4.306331 5.917157 6.454228 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.557845 -1.054841 0.649809 2 15 0 2.321124 1.703020 1.401670 3 15 0 4.543369 -1.276644 -1.390936 4 8 0 3.033169 0.394621 0.945278 5 8 0 3.753193 -1.701064 -0.113481 6 8 0 1.144764 1.882606 0.423426 7 8 0 1.406581 -0.913884 -0.357308 8 8 0 1.655444 1.382357 2.754677 9 8 0 5.666754 -2.323016 -1.490756 10 8 0 5.268647 0.016698 -0.994412 11 8 0 -4.528219 2.734058 -1.203834 12 8 0 -2.405140 4.307860 -1.264442 13 8 0 -1.410624 1.058355 -0.573016 14 8 0 2.239242 -1.833411 1.849415 15 8 0 3.275306 2.814915 1.441652 16 8 0 3.715747 -1.186281 -2.601811 17 8 0 -5.040205 -4.162501 0.507824 18 7 0 -3.312329 -0.229982 -1.057953 19 7 0 -2.861464 -0.871560 1.296917 20 7 0 -3.836489 -2.898984 1.955866 21 7 0 -4.500606 -2.059522 -1.608686 22 6 0 -0.007891 2.630447 0.647305 23 6 0 -2.696831 1.064092 -1.188529 24 6 0 -1.004358 2.433044 -0.488814 25 6 0 -3.427954 2.224283 -0.479967 26 6 0 -2.304379 3.270159 -0.303802 27 6 0 -3.388808 -1.023983 0.049915 28 6 0 -4.385390 -3.149028 0.711999 29 6 0 -4.132929 -2.144450 -0.294065 30 6 0 -3.127329 -1.846995 2.204883 31 6 0 -4.001963 -0.919053 -2.036417 32 1 0 1.105971 -1.694873 -0.787741 33 1 0 2.204217 1.036819 3.436704 34 1 0 5.677183 0.499289 -1.690964 35 1 0 5.402482 -3.209477 -1.665395 36 1 0 -5.207343 2.036754 -1.212708 37 1 0 -1.676516 4.927320 -1.084802 38 1 0 -2.261752 -0.116745 1.511943 39 1 0 0.245391 3.696032 0.715675 40 1 0 -0.476885 2.322881 1.589833 41 1 0 -2.622337 1.302967 -2.258294 42 1 0 -0.532909 2.710589 -1.441053 43 1 0 -3.757895 1.886367 0.511884 44 1 0 -2.365950 3.706239 0.702861 45 1 0 -2.711153 -1.714293 3.165507 46 1 0 -4.111642 -0.544160 -3.025332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1627792 0.0746084 0.0626661 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4154.4490084228 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.42954456 A.U. after 14 cycles Convg = 0.3785D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.056982748 RMS 0.011910477 Step number 4 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00306 0.00981 0.01173 0.01346 Eigenvalues --- 0.01353 0.01804 0.02259 0.02276 0.02346 Eigenvalues --- 0.02357 0.02398 0.02405 0.02558 0.02560 Eigenvalues --- 0.02618 0.02854 0.02902 0.03039 0.03697 Eigenvalues --- 0.04293 0.04898 0.05097 0.05177 0.05273 Eigenvalues --- 0.05283 0.05314 0.05316 0.05327 0.05378 Eigenvalues --- 0.05402 0.05440 0.05462 0.05471 0.05532 Eigenvalues --- 0.05866 0.05951 0.06103 0.06131 0.07663 Eigenvalues --- 0.08517 0.10190 0.11673 0.13273 0.13945 Eigenvalues --- 0.14211 0.14306 0.14367 0.14751 0.14885 Eigenvalues --- 0.14978 0.15251 0.15334 0.15406 0.15522 Eigenvalues --- 0.15959 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16550 0.16815 Eigenvalues --- 0.18895 0.20088 0.21875 0.21904 0.21929 Eigenvalues --- 0.21974 0.22029 0.22133 0.22153 0.22525 Eigenvalues --- 0.23622 0.24391 0.24816 0.24974 0.24996 Eigenvalues --- 0.25000 0.25003 0.25022 0.25387 0.25750 Eigenvalues --- 0.27275 0.27847 0.28010 0.33898 0.34028 Eigenvalues --- 0.34212 0.34247 0.34273 0.34331 0.37946 Eigenvalues --- 0.38168 0.39754 0.39906 0.41504 0.41623 Eigenvalues --- 0.44076 0.45390 0.49537 0.49678 0.51077 Eigenvalues --- 0.51483 0.51592 0.54111 0.54549 0.56064 Eigenvalues --- 0.57465 0.60205 0.60310 0.61578 0.65163 Eigenvalues --- 0.70447 0.76944 0.77113 0.77245 0.80145 Eigenvalues --- 0.92244 0.93045 0.93790 0.95317 0.95541 Eigenvalues --- 0.97142 0.97816 0.98480 0.99770 0.99861 Eigenvalues --- 1.00423 1.027261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.826 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.49057 -1.49057 Cosine: 0.826 > 0.500 Length: 1.210 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.23099261 RMS(Int)= 0.00921856 Iteration 2 RMS(Cart)= 0.02076054 RMS(Int)= 0.00081742 Iteration 3 RMS(Cart)= 0.00021155 RMS(Int)= 0.00081316 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00081316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93618 0.04907 0.05236 0.00104 0.05340 2.98958 R2 2.94523 0.05387 0.05415 0.00145 0.05559 3.00082 R3 2.90278 0.04905 0.04849 0.00559 0.05408 2.95686 R4 2.76878 0.01131 0.00435 -0.00084 0.00351 2.77229 R5 2.94410 0.05698 0.05744 0.00154 0.05898 3.00308 R6 2.91106 0.04243 0.04513 0.00348 0.04862 2.95967 R7 2.91324 0.05447 0.05367 0.00743 0.06110 2.97434 R8 2.76983 0.01142 0.00431 -0.00132 0.00298 2.77282 R9 2.94967 0.05459 0.05744 0.00297 0.06041 3.01008 R10 2.90726 0.05566 0.05220 0.00587 0.05807 2.96534 R11 2.90059 0.04980 0.05001 0.00461 0.05463 2.95521 R12 2.77690 0.01289 0.00664 -0.00187 0.00477 2.78167 R13 2.63073 0.02351 0.03548 0.00229 0.03778 2.66850 R14 1.77833 0.03064 0.02953 0.00074 0.03027 1.80860 R15 1.77846 0.03089 0.02993 0.00052 0.03045 1.80891 R16 1.77891 0.03014 0.02974 0.00032 0.03006 1.80897 R17 1.77773 0.03024 0.02982 0.00031 0.03013 1.80786 R18 2.66876 -0.00398 -0.01220 -0.00066 -0.01287 2.65589 R19 1.83947 -0.00202 -0.00347 0.00037 -0.00310 1.83637 R20 2.67902 -0.00140 -0.01097 0.00244 -0.00853 2.67048 R21 1.83886 -0.00291 -0.00444 0.00032 -0.00412 1.83474 R22 2.69458 -0.00201 -0.00567 -0.00124 -0.00579 2.68878 R23 2.71352 0.00030 0.00274 0.00152 0.00472 2.71824 R24 2.31258 0.00097 -0.00497 -0.00216 -0.00713 2.30545 R25 2.71918 0.00000 0.00236 -0.00132 0.00104 2.72022 R26 2.57978 0.00630 0.01058 -0.00103 0.00962 2.58940 R27 2.61015 0.01054 0.01814 0.00041 0.01853 2.62868 R28 2.57470 0.00818 0.01055 -0.00154 0.00914 2.58384 R29 2.56791 0.01762 0.02355 0.00052 0.02419 2.59210 R30 1.86656 0.02283 0.02497 -0.00085 0.02412 1.89068 R31 2.61235 0.02841 0.03986 0.00391 0.04365 2.65600 R32 2.44323 -0.00139 -0.00677 -0.00063 -0.00740 2.43583 R33 2.58460 0.01172 0.01778 0.00096 0.01870 2.60329 R34 2.48718 -0.00889 -0.01965 0.00317 -0.01655 2.47063 R35 2.88001 -0.00429 -0.01545 0.00246 -0.01300 2.86701 R36 2.07379 0.00059 0.00136 -0.00169 -0.00033 2.07347 R37 2.07260 0.00071 -0.00018 0.00004 -0.00014 2.07246 R38 2.91695 0.00032 -0.00149 -0.00144 -0.00293 2.91402 R39 2.07613 0.00005 0.00086 -0.00012 0.00074 2.07687 R40 2.94279 0.00141 0.00804 0.00445 0.01184 2.95463 R41 2.07531 0.00030 0.00050 -0.00025 0.00025 2.07556 R42 2.91980 -0.00096 0.00611 -0.00637 -0.00106 2.91874 R43 2.07596 0.00118 0.00285 0.00002 0.00287 2.07883 R44 2.07640 0.00095 0.00206 -0.00047 0.00160 2.07800 R45 2.62358 -0.00177 -0.01081 0.00086 -0.00989 2.61368 R46 2.72873 0.01876 0.02787 -0.00208 0.02566 2.75439 R47 1.99419 0.02492 0.03462 -0.00024 0.03439 2.02857 R48 2.00928 0.01398 0.02222 -0.00159 0.02063 2.02991 A1 1.81863 -0.00530 -0.02361 0.00073 -0.02463 1.79400 A2 1.84248 -0.01203 -0.04416 -0.00030 -0.04567 1.79681 A3 1.98946 0.00340 0.02524 -0.00800 0.01785 2.00731 A4 1.86688 -0.00094 -0.02176 0.01045 -0.01339 1.85349 A5 1.92562 0.00322 0.01686 -0.00134 0.01550 1.94112 A6 2.00710 0.00966 0.03962 -0.00035 0.03952 2.04662 A7 1.83474 -0.00800 -0.02580 -0.00425 -0.03207 1.80267 A8 1.85435 -0.00289 -0.02206 0.00148 -0.02281 1.83154 A9 1.92575 0.00307 0.01861 -0.00527 0.01361 1.93935 A10 1.82538 -0.00981 -0.04861 0.01173 -0.03850 1.78688 A11 2.01088 0.00711 0.03530 -0.00168 0.03413 2.04500 A12 1.99869 0.00819 0.03421 -0.00148 0.03315 2.03184 A13 1.81091 -0.00378 -0.02884 0.00539 -0.02514 1.78577 A14 1.83060 -0.01101 -0.03710 -0.00195 -0.04047 1.79013 A15 1.98886 -0.00067 0.01697 -0.01181 0.00574 1.99460 A16 1.81813 -0.00342 -0.02986 0.01266 -0.01920 1.79894 A17 1.98189 0.00881 0.03065 0.00367 0.03430 2.01619 A18 2.01217 0.00767 0.03713 -0.00553 0.03164 2.04382 A19 2.34527 0.01133 0.03124 -0.00992 0.02132 2.36658 A20 2.31357 0.01230 0.02727 -0.00567 0.02160 2.33517 A21 2.20531 -0.00252 -0.01983 -0.01427 -0.03410 2.17121 A22 2.05233 -0.00110 -0.02680 -0.00673 -0.03353 2.01880 A23 2.04948 -0.00145 -0.02914 -0.00693 -0.03606 2.01342 A24 2.03479 -0.00120 -0.02970 -0.00483 -0.03453 2.00026 A25 2.03328 -0.00311 -0.03290 -0.00652 -0.03943 1.99386 A26 1.86465 0.00209 0.00900 0.00060 0.00960 1.87425 A27 1.86258 0.00337 0.01563 0.00179 0.01742 1.88000 A28 1.85112 -0.00266 -0.00728 0.00595 -0.00355 1.84757 A29 2.24040 0.00037 0.00393 -0.00140 0.00239 2.24279 A30 2.21173 -0.00046 0.00028 0.00111 0.00124 2.21297 A31 1.83046 0.00008 -0.00470 0.00046 -0.00442 1.82604 A32 2.04374 -0.00507 -0.02089 0.00257 -0.01892 2.02482 A33 2.11733 0.00195 0.00827 -0.00541 0.00170 2.11903 A34 2.11985 0.00302 0.01090 0.00111 0.01083 2.13068 A35 2.13917 -0.00270 -0.00470 0.00077 -0.00395 2.13522 A36 1.83830 0.00122 0.00094 -0.00026 0.00041 1.83871 A37 1.93040 -0.00404 -0.01790 -0.00163 -0.01948 1.91092 A38 1.91829 0.00133 0.00662 -0.00652 0.00013 1.91841 A39 1.91943 0.00096 -0.00646 0.00205 -0.00423 1.91520 A40 1.89982 0.00033 0.00501 0.00021 0.00510 1.90492 A41 1.90151 0.00238 0.01402 0.00477 0.01867 1.92018 A42 1.89384 -0.00089 -0.00076 0.00125 0.00029 1.89412 A43 1.92096 -0.00327 -0.00567 -0.00734 -0.01228 1.90868 A44 1.80506 0.00181 -0.00671 -0.00160 -0.01044 1.79462 A45 1.93910 0.00154 0.01752 0.00023 0.01836 1.95745 A46 2.01717 0.00141 0.00629 -0.00064 0.00687 2.02404 A47 1.88905 -0.00066 -0.00932 0.00559 -0.00410 1.88495 A48 1.89196 -0.00063 -0.00059 0.00351 0.00289 1.89485 A49 1.93125 -0.00265 -0.00588 -0.00943 -0.01440 1.91686 A50 1.86022 0.00204 0.00357 0.00751 0.00860 1.86883 A51 1.88868 0.00012 0.00164 -0.00162 0.00062 1.88930 A52 1.96886 0.00070 0.00977 -0.00381 0.00751 1.97637 A53 1.91024 0.00149 0.00196 0.00817 0.00964 1.91988 A54 1.90238 -0.00173 -0.01145 -0.00084 -0.01234 1.89004 A55 1.98782 0.00127 0.00431 0.00735 0.01352 2.00135 A56 1.96129 -0.00120 -0.00363 0.00116 -0.00114 1.96015 A57 1.91752 0.00157 0.01945 0.00273 0.02145 1.93897 A58 1.78920 -0.00011 -0.01192 -0.00331 -0.01927 1.76993 A59 1.90235 -0.00145 -0.01095 -0.00167 -0.01262 1.88973 A60 1.90041 -0.00031 0.00046 -0.00731 -0.00620 1.89421 A61 1.95229 0.00276 0.00491 0.00032 0.00514 1.95743 A62 1.94607 -0.00279 -0.02535 -0.00196 -0.02592 1.92016 A63 1.90320 0.00157 0.02042 0.00328 0.02295 1.92616 A64 1.80251 -0.00172 -0.00839 -0.00446 -0.01715 1.78537 A65 1.94870 -0.00081 -0.00417 0.00475 0.00206 1.95075 A66 1.90959 0.00074 0.01085 -0.00238 0.00984 1.91943 A67 2.28630 -0.00354 -0.01300 -0.00029 -0.01347 2.27283 A68 1.87377 -0.00177 0.00011 0.00069 0.00063 1.87440 A69 2.12293 0.00531 0.01274 -0.00039 0.01250 2.13543 A70 2.10875 0.00301 0.00393 -0.00144 0.00254 2.11129 A71 2.15731 0.00351 0.01449 0.00159 0.01612 2.17343 A72 2.01712 -0.00652 -0.01842 -0.00012 -0.01871 1.99841 A73 1.90935 0.00067 0.00160 -0.00031 0.00121 1.91055 A74 2.29947 -0.00368 -0.01217 0.00041 -0.01173 2.28775 A75 2.07436 0.00301 0.01058 -0.00010 0.01052 2.08488 A76 2.16843 0.00597 0.02060 -0.00258 0.01823 2.18667 A77 2.02730 -0.00521 -0.02441 0.00186 -0.02267 2.00463 A78 2.08744 -0.00075 0.00381 0.00076 0.00445 2.09189 A79 1.97277 -0.00021 0.00233 -0.00088 0.00113 1.97389 A80 2.13467 -0.00280 -0.02100 0.00059 -0.02049 2.11419 A81 2.17572 0.00301 0.01878 0.00004 0.01872 2.19444 D1 2.88729 -0.00254 -0.01804 0.01908 0.00242 2.88971 D2 0.92354 0.00535 0.03648 0.00731 0.04240 0.96594 D3 -1.29590 -0.00022 0.00123 0.01349 0.01472 -1.28118 D4 -0.94410 0.00462 0.00688 -0.02140 -0.01524 -0.95935 D5 1.00204 -0.01144 -0.06376 -0.01732 -0.08042 0.92162 D6 -3.08648 0.00202 -0.01835 -0.01155 -0.02985 -3.11632 D7 2.92934 -0.00446 -0.02904 0.00670 -0.02095 2.90839 D8 0.99969 0.00705 0.02899 0.00170 0.02975 1.02943 D9 -1.14513 -0.00281 -0.00255 -0.00420 -0.00720 -1.15233 D10 -0.90160 0.00524 0.01099 -0.01694 -0.00692 -0.90852 D11 1.02728 -0.01014 -0.06565 -0.00502 -0.06972 0.95756 D12 -3.07988 -0.00010 -0.02658 -0.00909 -0.03565 -3.11553 D13 2.76166 -0.00419 -0.03150 0.00352 -0.02638 2.73528 D14 0.81208 0.00598 0.02624 -0.00111 0.02348 0.83556 D15 -1.39780 -0.00176 -0.00492 -0.00721 -0.01210 -1.40990 D16 0.95614 0.00741 0.03384 0.00757 0.04010 0.99624 D17 2.89159 -0.00665 -0.02740 0.00826 -0.01769 2.87390 D18 -1.17417 0.00046 0.00462 0.01411 0.01858 -1.15559 D19 3.05823 -0.00535 -0.02934 0.00431 -0.02380 3.03443 D20 1.15548 0.00362 0.03028 -0.01082 0.01826 1.17374 D21 -1.06103 0.00257 -0.00101 0.00563 0.00459 -1.05644 D22 1.15259 0.00666 0.04098 0.00845 0.04839 1.20098 D23 3.06457 -0.00786 -0.02319 0.01266 -0.00971 3.05486 D24 -1.01587 0.00490 0.02133 0.01720 0.03874 -0.97713 D25 -2.96001 -0.00050 -0.01284 0.02086 0.00943 -2.95058 D26 1.42568 0.00881 0.04639 0.01101 0.05636 1.48205 D27 -0.75790 -0.00478 0.00599 0.00031 0.00593 -0.75197 D28 -3.02798 -0.00092 -0.01094 -0.00254 -0.01357 -3.04154 D29 1.15699 0.00039 -0.01009 0.00245 -0.00768 1.14931 D30 -0.92692 0.00007 -0.00930 0.00368 -0.00550 -0.93241 D31 1.18479 0.00072 0.04370 0.01929 0.06453 1.24932 D32 -3.07352 0.00061 0.02875 0.02079 0.04803 -3.02549 D33 -0.95481 0.00051 0.04043 0.01416 0.05456 -0.90025 D34 -1.14389 -0.00200 -0.04647 -0.02515 -0.07367 -1.21756 D35 3.13067 0.00017 -0.02284 -0.01857 -0.03973 3.09094 D36 1.02015 -0.00002 -0.03423 -0.01652 -0.05038 0.96977 D37 -2.92604 -0.00140 -0.03108 0.02185 -0.00871 -2.93475 D38 -0.76128 -0.00038 -0.03072 0.01621 -0.01312 -0.77440 D39 1.26506 0.00058 -0.02706 0.01953 -0.00720 1.25786 D40 2.70134 0.00091 -0.00520 -0.06289 -0.06864 2.63270 D41 0.55477 0.00033 -0.01595 -0.05740 -0.07466 0.48011 D42 -1.48903 0.00123 -0.00528 -0.05953 -0.06505 -1.55408 D43 0.79636 -0.00064 -0.05535 -0.06594 -0.12202 0.67434 D44 -1.23980 -0.00153 -0.04676 -0.05820 -0.10427 -1.34407 D45 2.91855 -0.00116 -0.04319 -0.06663 -0.10959 2.80896 D46 -2.38798 -0.00077 -0.08405 -0.05975 -0.14465 -2.53263 D47 1.85905 -0.00166 -0.07547 -0.05201 -0.12690 1.73214 D48 -0.26579 -0.00130 -0.07189 -0.06043 -0.13222 -0.39801 D49 -0.07137 -0.00091 -0.02749 -0.02331 -0.05050 -0.12187 D50 3.09122 -0.00061 -0.01343 -0.02334 -0.03670 3.05452 D51 3.10567 -0.00079 -0.00370 -0.02847 -0.03185 3.07382 D52 -0.01492 -0.00048 0.01036 -0.02850 -0.01806 -0.03298 D53 -3.09648 0.00110 0.00775 0.04817 0.05592 -3.04056 D54 0.03832 0.00035 0.01728 0.00840 0.02581 0.06413 D55 0.01044 0.00100 -0.01550 0.05315 0.03773 0.04817 D56 -3.13795 0.00024 -0.00597 0.01338 0.00762 -3.13033 D57 3.13286 0.00061 0.01831 0.00961 0.02765 -3.12267 D58 -0.03227 0.00018 0.00251 0.00965 0.01188 -0.02039 D59 -0.07990 -0.00078 -0.02184 -0.01765 -0.03938 -0.11928 D60 3.03815 -0.00121 -0.03765 -0.01761 -0.05514 2.98300 D61 0.00552 -0.00059 -0.01195 -0.01210 -0.02412 -0.01860 D62 3.14090 -0.00055 -0.01402 -0.00585 -0.01989 3.12101 D63 -3.06478 0.00084 0.02831 0.01548 0.04380 -3.02098 D64 0.07060 0.00088 0.02623 0.02173 0.04803 0.11863 D65 3.12828 -0.00015 -0.00095 -0.00419 -0.00510 3.12318 D66 -0.01613 0.00015 -0.00204 0.00977 0.00780 -0.00834 D67 0.01919 0.00030 0.01170 0.00205 0.01388 0.03307 D68 -3.11599 0.00028 0.01390 -0.00440 0.00954 -3.10645 D69 -0.00840 0.00070 -0.00672 0.03408 0.02754 0.01914 D70 3.13234 0.00068 -0.00253 0.02886 0.02656 -3.12428 D71 -0.00131 -0.00107 0.01384 -0.05438 -0.04061 -0.04192 D72 -3.13592 -0.00027 0.00451 -0.01352 -0.00868 3.13858 D73 1.07904 -0.00025 -0.04089 0.01054 -0.02958 1.04946 D74 -3.12197 0.00098 -0.03388 0.01102 -0.02367 3.13755 D75 -1.00079 0.00030 -0.04053 0.01319 -0.02747 -1.02826 D76 -3.09491 -0.00091 -0.04058 0.00160 -0.03822 -3.13313 D77 -1.01274 0.00032 -0.03357 0.00209 -0.03231 -1.04505 D78 1.10844 -0.00036 -0.04023 0.00426 -0.03611 1.07233 D79 -1.03269 -0.00044 -0.03085 0.00595 -0.02395 -1.05664 D80 1.04948 0.00079 -0.02384 0.00643 -0.01804 1.03145 D81 -3.11252 0.00011 -0.03050 0.00860 -0.02184 -3.13436 D82 2.77883 0.00062 0.05490 0.03666 0.09129 2.87012 D83 0.65557 0.00147 0.06487 0.03350 0.09828 0.75385 D84 -1.35647 0.00246 0.07493 0.04408 0.11918 -1.23728 D85 -1.40394 -0.00139 0.04674 0.02609 0.07265 -1.33130 D86 2.75598 -0.00054 0.05671 0.02293 0.07963 2.83562 D87 0.74395 0.00045 0.06677 0.03351 0.10053 0.84448 D88 0.71933 -0.00177 0.03847 0.03563 0.07427 0.79361 D89 -1.40392 -0.00092 0.04844 0.03248 0.08126 -1.32266 D90 2.86723 0.00007 0.05850 0.04305 0.10216 2.96939 D91 -2.21563 0.00253 0.08687 0.07976 0.16736 -2.04827 D92 -0.12075 -0.00043 0.05399 0.07491 0.12914 0.00839 D93 1.92925 -0.00093 0.05996 0.07181 0.13189 2.06114 D94 1.94469 0.00401 0.08590 0.08872 0.17484 2.11954 D95 -2.24361 0.00105 0.05301 0.08388 0.13663 -2.10699 D96 -0.19362 0.00056 0.05898 0.08077 0.13938 -0.05424 D97 -0.18093 0.00288 0.08493 0.08146 0.16638 -0.01456 D98 1.91395 -0.00008 0.05205 0.07661 0.12816 2.04210 D99 -2.31924 -0.00057 0.05802 0.07350 0.13091 -2.18833 D100 -0.35596 0.00022 -0.07646 -0.07396 -0.15023 -0.50618 D101 -2.45509 -0.00062 -0.06386 -0.07070 -0.13412 -2.58921 D102 1.75083 0.00089 -0.05967 -0.07270 -0.13183 1.61899 D103 1.78532 0.00106 -0.08085 -0.06659 -0.14666 1.63866 D104 -0.31381 0.00021 -0.06825 -0.06333 -0.13055 -0.44437 D105 -2.39108 0.00172 -0.06406 -0.06534 -0.12827 -2.51935 D106 -2.48442 -0.00076 -0.09897 -0.07306 -0.17232 -2.65674 D107 1.69963 -0.00161 -0.08637 -0.06981 -0.15621 1.54342 D108 -0.37764 -0.00010 -0.08218 -0.07181 -0.15392 -0.53157 D109 0.01499 -0.00013 -0.00250 -0.00256 -0.00509 0.00990 D110 -3.12588 -0.00011 -0.00599 0.00189 -0.00423 -3.13011 D111 -3.10798 0.00025 0.01005 -0.00258 0.00774 -3.10024 D112 0.03433 0.00027 0.00655 0.00186 0.00860 0.04293 D113 -0.01184 -0.00001 -0.01208 0.00861 -0.00348 -0.01532 D114 3.12884 -0.00003 -0.00760 0.00299 -0.00455 3.12429 D115 3.13266 -0.00032 -0.01095 -0.00577 -0.01688 3.11578 D116 -0.00985 -0.00034 -0.00647 -0.01139 -0.01794 -0.02779 Item Value Threshold Converged? Maximum Force 0.056983 0.002500 NO RMS Force 0.011910 0.001667 NO Maximum Displacement 1.602125 0.010000 NO RMS Displacement 0.237958 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.936051 0.000000 3 P 2.925746 4.728885 0.000000 4 O 1.582016 1.589161 3.303101 0.000000 5 O 1.587967 4.048162 1.592864 2.477213 0.000000 6 O 3.309941 1.566192 5.039400 2.474330 4.503178 7 O 1.564703 3.323525 3.356780 2.461807 2.521132 8 O 3.371477 1.573950 5.794429 2.508465 4.753351 9 O 4.039655 6.045368 1.569188 4.541855 2.462916 10 O 3.388844 4.175887 1.563831 2.997721 2.463075 11 O 8.179964 7.355887 9.998155 8.150164 9.452520 12 O 7.604463 6.130561 9.005558 7.135882 8.743491 13 O 4.631673 4.252971 6.447333 4.697319 5.860290 14 O 1.467034 3.646775 4.088131 2.572431 2.521919 15 O 4.083852 1.467312 5.215584 2.521623 4.851136 16 O 3.531631 5.238897 1.471995 4.018806 2.575345 17 O 7.839918 9.280155 9.844495 8.985875 8.779233 18 N 6.044474 6.380254 7.867693 6.572621 7.186126 19 N 4.834084 5.426751 7.313321 5.509880 6.199960 20 N 6.109424 7.358021 8.515194 7.141377 7.259035 21 N 7.409517 8.332757 9.094601 8.269544 8.374800 22 C 4.537064 2.635542 6.415668 3.809041 5.841896 23 C 5.915496 5.658055 7.633952 6.104536 7.091130 24 C 5.148914 3.905255 6.801423 4.754743 6.361074 25 C 6.825028 5.992498 8.757740 6.772268 8.142260 26 C 6.603702 5.195793 8.362949 6.207526 7.883437 27 C 5.636226 6.288430 7.771846 6.351711 6.852703 28 C 6.831046 8.104344 8.968564 7.888674 7.881445 29 C 6.563414 7.562130 8.558370 7.472347 7.640456 30 C 5.159687 6.130325 7.745248 6.033153 6.462356 31 C 7.091750 7.683498 8.668333 7.757129 8.081769 32 H 2.159087 4.277944 3.526341 3.340022 2.753369 33 H 3.511955 2.164309 5.917062 2.718760 4.776525 34 H 4.250149 4.743122 2.142252 3.760431 3.338527 35 H 4.304500 6.634213 2.151656 5.085874 2.743174 36 H 8.448214 7.886976 10.355515 8.577211 9.729811 37 H 7.701551 5.932577 8.972430 7.044234 8.793606 38 H 4.250261 4.477809 6.806921 4.707029 5.712498 39 H 5.334748 2.962486 6.985489 4.352423 6.545664 40 H 4.654827 2.874025 6.920673 4.055487 6.114654 41 H 6.443064 6.203108 7.785021 6.600628 7.455486 42 H 5.377001 4.178670 6.555968 4.916232 6.376902 43 H 6.701955 5.896077 8.926453 6.695891 8.128674 44 H 6.912898 5.170870 8.858063 6.373735 8.279541 45 H 4.864207 5.767090 7.618211 5.669852 6.216043 46 H 7.758724 8.216563 9.088723 8.335928 8.666452 6 7 8 9 10 6 O 0.000000 7 O 2.913397 0.000000 8 O 2.446906 3.887068 0.000000 9 O 6.531255 4.696758 6.985048 0.000000 10 O 4.757454 4.025821 5.428589 2.453148 0.000000 11 O 5.936534 6.963825 7.273066 11.492554 10.234144 12 O 4.694700 6.504494 6.474932 10.570927 8.899376 13 O 2.817835 3.396809 4.471169 7.932770 6.740126 14 O 4.183661 2.589103 3.433055 4.863213 4.596300 15 O 2.589347 4.583000 2.585577 6.434148 4.235626 16 O 5.104149 3.272607 6.384648 2.572810 2.590324 17 O 8.503761 6.989061 8.738475 10.695697 10.900275 18 N 5.074295 4.700371 6.323909 9.206405 8.505850 19 N 4.616214 3.992622 4.876991 8.513120 7.931067 20 N 6.790756 5.509685 6.633434 9.430715 9.385632 21 N 7.146937 6.108276 8.172951 10.235909 10.006703 22 C 1.412112 3.963933 2.935296 7.920836 6.151228 23 C 4.203681 4.580325 5.775455 9.091802 8.034287 24 C 2.392746 4.131711 4.286906 8.348836 6.771151 25 C 4.601696 5.679075 5.896182 10.250191 8.965895 26 C 3.801040 5.590132 5.310424 9.908135 8.315269 27 C 5.225207 4.495873 5.971722 9.003537 8.490611 28 C 7.312166 5.957650 7.565276 9.921766 9.929152 29 C 6.544943 5.437797 7.219229 9.666909 9.445328 30 C 5.598294 4.613612 5.367428 8.767452 8.462399 31 C 6.359201 5.680572 7.680641 9.932176 9.448379 32 H 3.793787 0.957072 4.751359 4.715513 4.503275 33 H 3.319912 4.352742 0.957233 6.942456 5.518855 34 H 5.201526 4.688781 6.115781 2.864269 0.956677 35 H 7.028360 4.861337 7.462895 0.957263 3.332982 36 H 6.503594 7.215446 7.693691 11.804600 10.710536 37 H 4.594947 6.717679 6.390873 10.540912 8.702169 38 H 3.676254 3.480872 3.943912 8.081626 7.262609 39 H 2.062429 4.889234 3.372307 8.485692 6.498421 40 H 2.059747 4.232143 2.547784 8.360152 6.725503 41 H 4.673265 5.006689 6.544461 9.253040 8.191372 42 H 2.647012 4.285054 4.902399 8.123125 6.474857 43 H 4.681676 5.712545 5.514267 10.373368 9.144607 44 H 3.989316 6.100406 5.069746 10.386796 8.686459 45 H 5.500405 4.644723 4.813874 8.577510 8.236000 46 H 6.798279 6.274436 8.356954 10.380506 9.834425 11 12 13 14 15 11 O 0.000000 12 O 2.645048 0.000000 13 O 3.597935 3.406165 0.000000 14 O 8.581332 8.345072 5.236731 0.000000 15 O 8.263999 6.659769 5.399557 4.854367 0.000000 16 O 9.384794 8.434011 5.981898 4.805076 5.823988 17 O 7.094544 8.985056 6.439770 7.353447 10.737099 18 N 3.183332 4.504807 2.335481 6.335014 7.643040 19 N 4.792674 5.842062 2.935952 4.600690 6.846073 20 N 6.563313 8.059291 5.219841 5.448482 8.813608 21 N 4.693475 6.531183 4.529023 7.480037 9.675879 22 C 4.838238 3.580910 2.418949 5.190295 3.432145 23 C 2.482376 3.124794 1.422843 6.427175 6.765939 24 C 3.635779 2.471413 1.438432 5.884831 4.750893 25 C 1.405436 2.424220 2.318690 7.222491 6.969729 26 C 2.451290 1.413160 2.415468 7.185496 5.927564 27 C 4.147155 5.535181 2.888565 5.622324 7.666852 28 C 6.190037 7.930982 5.288658 6.397747 9.555518 29 C 4.937879 6.653106 4.187759 6.431434 8.966843 30 C 5.990459 7.182911 4.271909 4.547679 7.574706 31 C 3.683830 5.324058 3.609300 7.379835 8.939775 32 H 7.140372 6.932201 3.712037 2.925707 5.533549 33 H 8.156640 7.426001 5.346698 3.302097 2.917251 34 H 10.555113 9.051260 7.159337 5.518222 4.608474 35 H 11.680688 10.950017 8.152409 4.970134 7.168612 36 H 0.971767 3.603789 3.981654 8.731971 8.899336 37 H 3.581882 0.970903 3.906775 8.516082 6.254284 38 H 4.708625 5.328417 2.371606 4.141479 5.877440 39 H 5.232783 3.526907 3.362039 6.038236 3.282014 40 H 4.818244 4.059282 2.681055 4.995643 3.815363 41 H 2.644541 2.951265 2.100409 7.126952 7.197811 42 H 4.121351 2.455597 2.065164 6.332079 4.829608 43 H 2.073238 3.309959 2.630452 6.883152 6.953875 44 H 2.984746 2.070636 3.160069 7.370254 5.799732 45 H 6.650682 7.616407 4.709481 4.023009 7.180790 46 H 3.614039 5.155950 4.035863 8.192055 9.383491 16 17 18 19 20 16 O 0.000000 17 O 9.444033 0.000000 18 N 7.226312 4.591255 0.000000 19 N 7.118456 4.053280 2.483327 0.000000 20 N 8.381050 2.286573 4.076755 2.363413 0.000000 21 N 8.366798 3.054504 2.251903 3.555837 3.747822 22 C 6.359534 8.393139 4.646574 4.418091 6.734244 23 C 7.003029 5.992353 1.439480 3.153218 5.201826 24 C 6.416331 7.795395 3.563063 4.127341 6.479683 25 C 8.256977 6.689402 2.528626 3.729025 5.781752 26 C 7.940838 8.017383 3.720713 4.602397 6.866636 27 C 7.319783 3.589635 1.370249 1.367312 2.721790 28 C 8.606885 1.219990 3.596795 2.834276 1.405495 29 C 8.034228 2.372488 2.218948 2.409654 2.408113 30 C 7.697561 3.460051 3.652010 1.371681 1.288986 31 C 7.870306 4.265640 1.391037 3.533906 4.479115 32 H 3.222661 6.446218 4.553440 3.967825 5.188820 33 H 6.696184 9.112809 7.088058 5.424617 6.934110 34 H 2.776790 11.582722 8.967135 8.607011 10.145298 35 H 2.828190 10.331657 9.202836 8.496900 9.200213 36 H 9.730597 6.400778 2.968910 4.595847 6.081410 37 H 8.467001 9.811364 5.326841 6.471998 8.757803 38 H 6.696446 5.047605 2.782573 1.000505 3.256792 39 H 6.969555 9.433885 5.562429 5.460633 7.776428 40 H 6.984660 7.953118 4.599352 3.917380 6.151406 41 H 6.978636 6.603320 2.063419 4.147594 6.073814 42 H 6.023668 8.452925 4.081497 4.972722 7.279947 43 H 8.573623 6.255919 2.703175 3.168031 5.140516 44 H 8.593359 8.481077 4.487961 4.926394 7.153814 45 H 7.774525 4.331661 4.529348 2.066826 2.047317 46 H 8.162627 5.175754 2.152674 4.523593 5.549177 21 22 23 24 25 21 N 0.000000 22 C 6.849001 0.000000 23 C 3.631048 3.578583 0.000000 24 C 5.809794 1.517158 2.283000 0.000000 25 C 4.513115 3.546189 1.542033 2.420452 0.000000 26 C 5.879175 2.572585 2.388675 1.563520 1.544533 27 C 2.254044 4.933252 2.530924 4.211537 3.348297 28 C 2.580904 7.181832 4.940010 6.630590 5.636817 29 C 1.377603 6.311654 3.627010 5.532266 4.438057 30 C 4.068681 5.535170 4.500561 5.434551 5.012584 31 C 1.307400 5.974433 2.530943 4.778440 3.514091 32 H 5.651538 4.729235 4.683622 4.671185 5.938039 33 H 8.820943 3.890992 6.643064 5.237410 6.781186 34 H 10.502566 6.544722 8.409254 7.084941 9.341015 35 H 10.030516 8.384429 9.232556 8.716053 10.464928 36 H 4.075041 5.476967 2.734103 4.307523 1.932825 37 H 7.418446 3.508578 3.906385 2.703201 3.263102 38 H 4.322174 3.477679 2.979098 3.390163 3.460200 39 H 7.798010 1.097230 4.366736 2.144178 4.092910 40 H 6.711724 1.096696 3.732273 2.154913 3.492456 41 H 3.916197 4.124619 1.099032 2.656679 2.159855 42 H 6.255068 2.155928 2.761818 1.098338 3.130292 43 H 4.537206 3.614272 2.156804 2.879973 1.100071 44 H 6.603701 2.597660 3.292913 2.220153 2.180636 45 H 5.136302 5.524280 5.175542 5.714407 5.570489 46 H 2.122140 6.367015 2.819036 5.019057 3.735132 26 27 28 29 30 26 C 0.000000 27 C 4.508079 0.000000 28 C 6.900175 2.453591 0.000000 29 C 5.740677 1.383102 1.457561 0.000000 30 C 5.910895 2.322972 2.361173 2.709893 0.000000 31 C 4.801992 2.185191 3.571681 2.135566 4.436716 32 H 6.055042 4.295400 5.506569 5.034603 4.482427 33 H 6.247976 6.608725 7.979903 7.785464 5.707192 34 H 8.606640 9.075689 10.612517 10.039287 9.224546 35 H 10.257686 8.935458 9.644502 9.471924 8.655216 36 H 3.277549 3.811917 5.588219 4.380940 5.673993 37 H 1.942857 6.297813 8.723150 7.478508 7.801505 38 H 4.022766 2.072803 3.829501 3.312943 2.083318 39 H 2.804128 5.945546 8.223501 7.323672 6.568169 40 H 2.811164 4.639150 6.734685 6.012046 4.912359 41 H 2.726160 3.359970 5.646699 4.244186 5.468972 42 H 2.174594 4.906243 7.327154 6.148778 6.288964 43 H 2.162338 3.064296 5.173505 4.177565 4.326256 44 H 1.099629 5.059096 7.344192 6.317344 6.128232 45 H 6.271505 3.274278 3.334439 3.782335 1.073474 46 H 4.923489 3.208793 4.590861 3.182626 5.494660 31 32 33 34 35 31 C 0.000000 32 H 5.347860 0.000000 33 H 8.424449 5.175737 0.000000 34 H 9.867201 5.139641 6.267626 0.000000 35 H 9.831179 4.696989 7.416533 3.759048 0.000000 36 H 3.234738 7.290479 8.534917 11.080919 11.920938 37 H 6.210649 7.241927 7.332202 8.793349 10.996982 38 H 4.045658 3.686395 4.561998 7.928017 8.171341 39 H 6.853663 5.697746 4.274370 6.789597 9.035967 40 H 5.980291 4.964271 3.460774 7.229441 8.773154 41 H 2.647737 5.050161 7.437009 8.455012 9.397554 42 H 5.126782 4.797962 5.841167 6.650937 8.527853 43 H 3.796246 5.992316 6.330762 9.614001 10.568397 44 H 5.631419 6.657596 5.967459 9.015105 10.780663 45 H 5.438036 4.650152 5.007999 9.053579 8.507991 46 H 1.074181 5.953860 9.151760 10.161946 10.301336 36 37 38 39 40 36 H 0.000000 37 H 4.546587 0.000000 38 H 4.712066 5.848935 0.000000 39 H 5.984182 3.172172 4.523884 0.000000 40 H 5.340909 4.110120 2.958525 1.780816 0.000000 41 H 2.991296 3.737971 4.002862 4.780059 4.505709 42 H 4.857589 2.511169 4.284763 2.488211 3.065768 43 H 2.259623 4.035797 2.924795 4.234255 3.222868 44 H 3.759710 2.283185 4.274577 2.593275 2.555235 45 H 6.421207 8.138927 2.360118 6.513721 4.796077 46 H 3.238793 6.053042 4.926503 7.148973 6.510539 41 42 43 44 45 41 H 0.000000 42 H 2.703154 0.000000 43 H 3.053639 3.812252 0.000000 44 H 3.782971 2.954282 2.334423 0.000000 45 H 6.185963 6.609077 4.802134 6.344657 0.000000 46 H 2.512922 5.183330 4.263758 5.844198 6.478978 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.459009 -0.983832 0.650389 2 15 0 2.215303 1.851987 1.370897 3 15 0 4.485682 -1.189761 -1.449653 4 8 0 2.924936 0.504167 0.917869 5 8 0 3.694726 -1.604090 -0.130587 6 8 0 1.018466 1.982896 0.369198 7 8 0 1.318007 -0.809449 -0.406020 8 8 0 1.488390 1.494127 2.720288 9 8 0 5.672010 -2.216766 -1.465103 10 8 0 5.179571 0.145796 -1.024945 11 8 0 -4.766261 2.550614 -0.837896 12 8 0 -2.748458 4.173276 -1.378007 13 8 0 -1.477955 1.109434 -0.602987 14 8 0 2.146997 -1.761964 1.854277 15 8 0 3.172659 2.962879 1.419820 16 8 0 3.658394 -1.158131 -2.666765 17 8 0 -4.597473 -4.399248 0.577550 18 7 0 -3.315602 -0.278857 -0.990508 19 7 0 -2.347996 -1.076898 1.152803 20 7 0 -3.105946 -3.208421 1.836792 21 7 0 -4.563190 -2.100480 -1.433540 22 6 0 -0.157091 2.722950 0.623063 23 6 0 -2.802008 1.059486 -1.121515 24 6 0 -1.145854 2.505704 -0.506945 25 6 0 -3.530755 2.145391 -0.304444 26 6 0 -2.487481 3.284302 -0.310938 27 6 0 -3.141513 -1.162050 0.042568 28 6 0 -3.936392 -3.383348 0.716446 29 6 0 -3.915534 -2.275333 -0.230313 30 6 0 -2.381315 -2.155002 2.000205 31 6 0 -4.168543 -0.933997 -1.872702 32 1 0 1.036535 -1.610200 -0.848240 33 1 0 2.053516 1.148507 3.411283 34 1 0 5.572869 0.631657 -1.749159 35 1 0 5.413082 -3.122298 -1.636341 36 1 0 -5.394171 1.821400 -0.702593 37 1 0 -2.104473 4.897796 -1.323180 38 1 0 -1.694408 -0.328572 1.270459 39 1 0 0.081583 3.791695 0.691858 40 1 0 -0.598145 2.402462 1.574642 41 1 0 -2.841511 1.335867 -2.184494 42 1 0 -0.701167 2.819875 -1.460830 43 1 0 -3.645149 1.781941 0.727532 44 1 0 -2.511167 3.820907 0.648582 45 1 0 -1.736772 -2.077082 2.855097 46 1 0 -4.474537 -0.474233 -2.794033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1601750 0.0787634 0.0643285 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4164.6231130231 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.46575353 A.U. after 14 cycles Convg = 0.6503D-08 -V/T = 2.0066 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028754244 RMS 0.005792536 Step number 5 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00317 0.00980 0.01125 0.01345 Eigenvalues --- 0.01353 0.01802 0.02254 0.02277 0.02352 Eigenvalues --- 0.02363 0.02399 0.02456 0.02560 0.02565 Eigenvalues --- 0.02631 0.02857 0.02904 0.03042 0.03737 Eigenvalues --- 0.04259 0.04903 0.05141 0.05156 0.05275 Eigenvalues --- 0.05288 0.05316 0.05323 0.05339 0.05399 Eigenvalues --- 0.05440 0.05457 0.05470 0.05488 0.05527 Eigenvalues --- 0.05744 0.05869 0.06005 0.06422 0.07680 Eigenvalues --- 0.08540 0.09883 0.11630 0.13063 0.13882 Eigenvalues --- 0.13917 0.14007 0.14144 0.14552 0.14748 Eigenvalues --- 0.14962 0.15346 0.15572 0.15769 0.15855 Eigenvalues --- 0.15992 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16056 0.16770 0.17311 Eigenvalues --- 0.18749 0.20066 0.21653 0.21691 0.21706 Eigenvalues --- 0.21794 0.21989 0.22003 0.22077 0.22607 Eigenvalues --- 0.23611 0.24383 0.24750 0.24939 0.24981 Eigenvalues --- 0.24998 0.25012 0.25018 0.25458 0.25648 Eigenvalues --- 0.27276 0.27684 0.28034 0.33898 0.34028 Eigenvalues --- 0.34211 0.34248 0.34273 0.34331 0.37928 Eigenvalues --- 0.38197 0.39782 0.39906 0.41506 0.41622 Eigenvalues --- 0.44103 0.45498 0.49536 0.49696 0.51081 Eigenvalues --- 0.51487 0.51647 0.53178 0.54546 0.55801 Eigenvalues --- 0.57098 0.59958 0.60330 0.61611 0.64937 Eigenvalues --- 0.68779 0.76943 0.77113 0.77245 0.80232 Eigenvalues --- 0.92248 0.93045 0.93838 0.95292 0.95529 Eigenvalues --- 0.97176 0.97817 0.98487 0.99770 0.99862 Eigenvalues --- 1.00432 1.028301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.690 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.98763 -0.98763 Cosine: 0.690 > 0.500 Length: 1.449 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.41117181 RMS(Int)= 0.01663911 Iteration 2 RMS(Cart)= 0.07870621 RMS(Int)= 0.00087151 Iteration 3 RMS(Cart)= 0.00127240 RMS(Int)= 0.00074472 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00074472 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98958 0.02400 0.02526 0.00653 0.03179 3.02137 R2 3.00082 0.02474 0.02630 0.00527 0.03157 3.03239 R3 2.95686 0.02581 0.02558 0.00822 0.03380 2.99066 R4 2.77229 0.00566 0.00166 0.00110 0.00276 2.77505 R5 3.00308 0.02811 0.02790 0.00751 0.03541 3.03849 R6 2.95967 0.02151 0.02300 0.00661 0.02961 2.98928 R7 2.97434 0.02875 0.02891 0.00919 0.03809 3.01243 R8 2.77282 0.00518 0.00141 0.00056 0.00198 2.77479 R9 3.01008 0.02795 0.02858 0.00853 0.03711 3.04719 R10 2.96534 0.02751 0.02747 0.00723 0.03470 3.00004 R11 2.95521 0.02519 0.02584 0.00727 0.03312 2.98833 R12 2.78167 0.00562 0.00226 0.00053 0.00279 2.78446 R13 2.66850 0.01235 0.01787 0.00589 0.02377 2.69227 R14 1.80860 0.01432 0.01432 0.00306 0.01738 1.82598 R15 1.80891 0.01413 0.01440 0.00270 0.01710 1.82601 R16 1.80897 0.01379 0.01422 0.00266 0.01688 1.82585 R17 1.80786 0.01397 0.01425 0.00283 0.01708 1.82494 R18 2.65589 -0.00165 -0.00609 -0.00060 -0.00669 2.64920 R19 1.83637 -0.00075 -0.00147 0.00002 -0.00144 1.83493 R20 2.67048 -0.00030 -0.00404 0.00019 -0.00385 2.66664 R21 1.83474 -0.00111 -0.00195 0.00000 -0.00195 1.83279 R22 2.68878 -0.00105 -0.00274 0.00080 -0.00068 2.68810 R23 2.71824 0.00039 0.00223 0.00260 0.00491 2.72315 R24 2.30545 0.00058 -0.00337 -0.00035 -0.00373 2.30172 R25 2.72022 0.00064 0.00049 0.00156 0.00205 2.72228 R26 2.58940 0.00289 0.00455 0.00089 0.00551 2.59490 R27 2.62868 0.00430 0.00876 0.00083 0.00957 2.63825 R28 2.58384 0.00337 0.00432 0.00019 0.00460 2.58845 R29 2.59210 0.00776 0.01144 0.00173 0.01326 2.60536 R30 1.89068 0.01037 0.01141 0.00209 0.01350 1.90418 R31 2.65600 0.01421 0.02065 0.00566 0.02622 2.68222 R32 2.43583 0.00011 -0.00350 0.00047 -0.00303 2.43280 R33 2.60329 0.00505 0.00885 0.00110 0.00991 2.61321 R34 2.47063 -0.00224 -0.00783 0.00157 -0.00634 2.46429 R35 2.86701 -0.00128 -0.00615 0.00108 -0.00506 2.86195 R36 2.07347 0.00028 -0.00016 0.00000 -0.00015 2.07331 R37 2.07246 0.00006 -0.00007 -0.00072 -0.00079 2.07167 R38 2.91402 0.00003 -0.00138 -0.00147 -0.00212 2.91190 R39 2.07687 -0.00009 0.00035 -0.00026 0.00009 2.07696 R40 2.95463 0.00055 0.00560 -0.00017 0.00417 2.95879 R41 2.07556 -0.00021 0.00012 -0.00093 -0.00081 2.07475 R42 2.91874 -0.00051 -0.00050 -0.00312 -0.00430 2.91445 R43 2.07883 0.00051 0.00136 0.00018 0.00154 2.08037 R44 2.07800 0.00014 0.00075 -0.00063 0.00013 2.07813 R45 2.61368 0.00027 -0.00468 0.00125 -0.00337 2.61032 R46 2.75439 0.00776 0.01214 0.00073 0.01278 2.76718 R47 2.02857 0.01116 0.01627 0.00257 0.01884 2.04741 R48 2.02991 0.00590 0.00976 0.00084 0.01060 2.04051 A1 1.79400 -0.00174 -0.01165 0.00289 -0.00918 1.78482 A2 1.79681 -0.00435 -0.02161 0.00213 -0.01975 1.77706 A3 2.00731 0.00105 0.00844 -0.00082 0.00781 2.01512 A4 1.85349 -0.00041 -0.00633 0.00007 -0.00685 1.84664 A5 1.94112 0.00135 0.00733 0.00030 0.00758 1.94870 A6 2.04662 0.00316 0.01870 -0.00367 0.01506 2.06168 A7 1.80267 -0.00357 -0.01517 -0.00130 -0.01704 1.78563 A8 1.83154 -0.00137 -0.01079 -0.00127 -0.01273 1.81881 A9 1.93935 0.00176 0.00644 0.00315 0.00972 1.94907 A10 1.78688 -0.00415 -0.01821 -0.00170 -0.02046 1.76642 A11 2.04500 0.00295 0.01614 0.00145 0.01773 2.06273 A12 2.03184 0.00304 0.01568 -0.00090 0.01488 2.04672 A13 1.78577 -0.00176 -0.01190 -0.00184 -0.01415 1.77162 A14 1.79013 -0.00379 -0.01915 0.00315 -0.01634 1.77379 A15 1.99460 -0.00079 0.00271 -0.00172 0.00119 1.99579 A16 1.79894 -0.00175 -0.00908 -0.00182 -0.01150 1.78744 A17 2.01619 0.00371 0.01623 0.00072 0.01686 2.03305 A18 2.04382 0.00310 0.01497 0.00138 0.01627 2.06008 A19 2.36658 0.00237 0.01008 -0.00974 0.00034 2.36692 A20 2.33517 0.00455 0.01022 -0.00311 0.00711 2.34228 A21 2.17121 -0.00218 -0.01613 -0.00664 -0.02277 2.14843 A22 2.01880 -0.00044 -0.01586 -0.00281 -0.01867 2.00013 A23 2.01342 -0.00080 -0.01706 -0.00424 -0.02130 1.99212 A24 2.00026 -0.00065 -0.01634 -0.00393 -0.02027 1.97999 A25 1.99386 -0.00108 -0.01865 -0.00170 -0.02036 1.97350 A26 1.87425 0.00107 0.00454 0.00155 0.00609 1.88035 A27 1.88000 0.00146 0.00824 0.00104 0.00929 1.88928 A28 1.84757 -0.00013 -0.00168 0.01909 0.01392 1.86149 A29 2.24279 0.00036 0.00113 0.00017 0.00105 2.24384 A30 2.21297 -0.00088 0.00059 -0.00330 -0.00296 2.21001 A31 1.82604 0.00048 -0.00209 0.00142 -0.00108 1.82496 A32 2.02482 -0.00172 -0.00895 0.00042 -0.00896 2.01586 A33 2.11903 0.00014 0.00080 -0.00405 -0.00406 2.11498 A34 2.13068 0.00145 0.00512 0.00143 0.00566 2.13634 A35 2.13522 -0.00149 -0.00187 -0.00104 -0.00290 2.13233 A36 1.83871 0.00039 0.00019 0.00041 0.00021 1.83891 A37 1.91092 -0.00224 -0.00922 -0.00381 -0.01304 1.89787 A38 1.91841 0.00120 0.00006 0.00990 0.01001 1.92842 A39 1.91520 0.00019 -0.00200 -0.00896 -0.01097 1.90423 A40 1.90492 0.00070 0.00241 0.00797 0.01034 1.91526 A41 1.92018 0.00052 0.00883 -0.00642 0.00227 1.92245 A42 1.89412 -0.00035 0.00014 0.00149 0.00155 1.89567 A43 1.90868 -0.00115 -0.00581 -0.00324 -0.00843 1.90025 A44 1.79462 0.00035 -0.00494 0.00000 -0.00648 1.78813 A45 1.95745 0.00051 0.00868 0.00068 0.00968 1.96714 A46 2.02404 0.00073 0.00325 -0.00027 0.00414 2.02819 A47 1.88495 0.00000 -0.00194 0.00384 0.00166 1.88661 A48 1.89485 -0.00041 0.00137 -0.00123 -0.00018 1.89466 A49 1.91686 -0.00053 -0.00681 -0.00544 -0.01104 1.90582 A50 1.86883 0.00021 0.00407 -0.00032 0.00023 1.86906 A51 1.88930 -0.00031 0.00029 -0.00353 -0.00225 1.88705 A52 1.97637 -0.00027 0.00355 -0.00479 0.00052 1.97689 A53 1.91988 0.00073 0.00456 0.00426 0.00802 1.92790 A54 1.89004 0.00016 -0.00584 0.00982 0.00424 1.89428 A55 2.00135 0.00042 0.00640 0.00149 0.00946 2.01080 A56 1.96015 -0.00038 -0.00054 0.00031 0.00126 1.96141 A57 1.93897 0.00094 0.01015 0.00412 0.01354 1.95251 A58 1.76993 0.00033 -0.00912 -0.00275 -0.01567 1.75427 A59 1.88973 -0.00088 -0.00597 -0.00292 -0.00864 1.88109 A60 1.89421 -0.00058 -0.00293 -0.00107 -0.00348 1.89073 A61 1.95743 0.00096 0.00243 -0.00269 0.00049 1.95792 A62 1.92016 -0.00137 -0.01226 -0.00529 -0.01618 1.90398 A63 1.92616 0.00083 0.01086 0.00193 0.01179 1.93795 A64 1.78537 -0.00044 -0.00811 -0.00018 -0.01339 1.77197 A65 1.95075 -0.00042 0.00097 0.00143 0.00396 1.95471 A66 1.91943 0.00029 0.00465 0.00462 0.01102 1.93046 A67 2.27283 -0.00136 -0.00637 -0.00045 -0.00695 2.26588 A68 1.87440 -0.00094 0.00030 -0.00015 -0.00005 1.87435 A69 2.13543 0.00229 0.00592 0.00026 0.00633 2.14176 A70 2.11129 0.00120 0.00120 -0.00059 0.00064 2.11193 A71 2.17343 0.00153 0.00763 0.00106 0.00872 2.18215 A72 1.99841 -0.00273 -0.00885 -0.00035 -0.00932 1.98909 A73 1.91055 0.00039 0.00057 0.00074 0.00113 1.91168 A74 2.28775 -0.00166 -0.00555 -0.00116 -0.00668 2.28107 A75 2.08488 0.00127 0.00498 0.00045 0.00546 2.09034 A76 2.18667 0.00237 0.00863 0.00039 0.00919 2.19586 A77 2.00463 -0.00215 -0.01072 -0.00111 -0.01193 1.99271 A78 2.09189 -0.00022 0.00210 0.00070 0.00271 2.09460 A79 1.97389 -0.00025 0.00053 0.00097 0.00094 1.97483 A80 2.11419 -0.00091 -0.00969 0.00044 -0.00945 2.10474 A81 2.19444 0.00120 0.00886 0.00051 0.00917 2.20361 D1 2.88971 0.00009 0.00115 0.01659 0.01812 2.90783 D2 0.96594 0.00253 0.02006 0.01487 0.03455 1.00049 D3 -1.28118 0.00115 0.00696 0.01848 0.02543 -1.25575 D4 -0.95935 0.00063 -0.00721 -0.01780 -0.02519 -0.98453 D5 0.92162 -0.00492 -0.03804 -0.01436 -0.05225 0.86937 D6 -3.11632 -0.00028 -0.01412 -0.01876 -0.03286 3.13400 D7 2.90839 -0.00132 -0.00991 0.00063 -0.00890 2.89949 D8 1.02943 0.00236 0.01407 -0.00336 0.01052 1.03995 D9 -1.15233 -0.00136 -0.00341 -0.00119 -0.00477 -1.15710 D10 -0.90852 0.00165 -0.00327 -0.00811 -0.01172 -0.92025 D11 0.95756 -0.00456 -0.03298 -0.01083 -0.04348 0.91408 D12 -3.11553 -0.00063 -0.01687 -0.01086 -0.02772 3.13994 D13 2.73528 -0.00234 -0.01248 -0.01321 -0.02516 2.71012 D14 0.83556 0.00159 0.01111 -0.01089 -0.00028 0.83528 D15 -1.40990 -0.00100 -0.00572 -0.00928 -0.01503 -1.42493 D16 0.99624 0.00365 0.01897 0.01095 0.02952 1.02576 D17 2.87390 -0.00209 -0.00837 0.00855 0.00059 2.87449 D18 -1.15559 0.00047 0.00879 0.00844 0.01722 -1.13837 D19 3.03443 -0.00186 -0.01126 0.00246 -0.00846 3.02597 D20 1.17374 0.00164 0.00864 0.00402 0.01235 1.18608 D21 -1.05644 0.00104 0.00217 0.00103 0.00317 -1.05327 D22 1.20098 0.00282 0.02289 0.00990 0.03251 1.23348 D23 3.05486 -0.00228 -0.00459 0.01216 0.00774 3.06260 D24 -0.97713 0.00290 0.01833 0.01299 0.03144 -0.94569 D25 -2.95058 0.00047 0.00446 0.00836 0.01322 -2.93736 D26 1.48205 0.00403 0.02666 0.00991 0.03634 1.51839 D27 -0.75197 -0.00157 0.00280 0.00951 0.01215 -0.73982 D28 -3.04154 0.00039 -0.00642 0.01567 0.00916 -3.03238 D29 1.14931 0.00017 -0.00363 0.00213 -0.00153 1.14778 D30 -0.93241 -0.00026 -0.00260 -0.00026 -0.00275 -0.93516 D31 1.24932 0.00019 0.03053 0.01170 0.04368 1.29300 D32 -3.02549 0.00064 0.02272 0.00937 0.03068 -2.99481 D33 -0.90025 0.00030 0.02581 0.01118 0.03695 -0.86331 D34 -1.21756 -0.00095 -0.03485 -0.01533 -0.05247 -1.27003 D35 3.09094 -0.00014 -0.01879 -0.01042 -0.02700 3.06394 D36 0.96977 -0.00015 -0.02383 -0.01398 -0.03775 0.93203 D37 -2.93475 -0.00001 -0.00412 0.04304 0.03962 -2.89512 D38 -0.77440 0.00047 -0.00621 0.04108 0.03658 -0.73782 D39 1.25786 0.00043 -0.00340 0.03996 0.03706 1.29492 D40 2.63270 -0.00088 -0.03247 -0.08623 -0.11907 2.51363 D41 0.48011 -0.00037 -0.03532 -0.07688 -0.11324 0.36688 D42 -1.55408 -0.00050 -0.03077 -0.08641 -0.11717 -1.67125 D43 0.67434 -0.00080 -0.05773 -0.04700 -0.10517 0.56917 D44 -1.34407 -0.00089 -0.04933 -0.04454 -0.09352 -1.43759 D45 2.80896 -0.00087 -0.05185 -0.04574 -0.09745 2.71151 D46 -2.53263 -0.00161 -0.06843 -0.08718 -0.15609 -2.68872 D47 1.73214 -0.00170 -0.06004 -0.08472 -0.14444 1.58771 D48 -0.39801 -0.00167 -0.06255 -0.08592 -0.14837 -0.54638 D49 -0.12187 -0.00036 -0.02389 -0.00701 -0.03083 -0.15270 D50 3.05452 0.00000 -0.01736 0.00426 -0.01321 3.04131 D51 3.07382 0.00035 -0.01507 0.02638 0.01144 3.08526 D52 -0.03298 0.00071 -0.00854 0.03764 0.02906 -0.00391 D53 -3.04056 -0.00057 0.02646 -0.03504 -0.00862 -3.04918 D54 0.06413 0.00049 0.01221 0.01861 0.03073 0.09486 D55 0.04817 -0.00121 0.01785 -0.06753 -0.04964 -0.00147 D56 -3.13033 -0.00015 0.00361 -0.01388 -0.01029 -3.14062 D57 -3.12267 0.00052 0.01308 0.01369 0.02661 -3.09606 D58 -0.02039 0.00004 0.00562 0.00095 0.00646 -0.01393 D59 -0.11928 -0.00040 -0.01863 -0.00365 -0.02210 -0.14138 D60 2.98300 -0.00088 -0.02609 -0.01639 -0.04225 2.94075 D61 -0.01860 -0.00022 -0.01141 0.00074 -0.01070 -0.02929 D62 3.12101 -0.00042 -0.00941 -0.00681 -0.01625 3.10476 D63 -3.02098 0.00082 0.02072 0.01867 0.03953 -2.98145 D64 0.11863 0.00062 0.02272 0.01112 0.03397 0.15260 D65 3.12318 0.00009 -0.00241 0.00678 0.00438 3.12756 D66 -0.00834 -0.00007 0.00369 -0.00506 -0.00136 -0.00969 D67 0.03307 0.00016 0.00657 0.00157 0.00820 0.04127 D68 -3.10645 0.00038 0.00451 0.00947 0.01407 -3.09238 D69 0.01914 -0.00071 0.01303 -0.04070 -0.02765 -0.00851 D70 -3.12428 -0.00028 0.01256 -0.02313 -0.01060 -3.13489 D71 -0.04192 0.00123 -0.01921 0.06732 0.04806 0.00614 D72 3.13858 0.00017 -0.00411 0.01075 0.00654 -3.13806 D73 1.04946 -0.00090 -0.01399 -0.20559 -0.21831 0.83116 D74 3.13755 -0.00118 -0.01120 -0.21296 -0.22533 2.91222 D75 -1.02826 -0.00064 -0.01299 -0.20052 -0.21362 -1.24188 D76 -3.13313 -0.00036 -0.01808 -0.19091 -0.20776 2.94230 D77 -1.04505 -0.00064 -0.01528 -0.19828 -0.21478 -1.25983 D78 1.07233 -0.00010 -0.01708 -0.18584 -0.20307 0.86926 D79 -1.05664 -0.00005 -0.01133 -0.18808 -0.19809 -1.25473 D80 1.03145 -0.00033 -0.00853 -0.19544 -0.20512 0.82633 D81 -3.13436 0.00022 -0.01033 -0.18301 -0.19340 2.95542 D82 2.87012 -0.00003 0.04319 0.00851 0.05120 2.92132 D83 0.75385 -0.00001 0.04650 0.00918 0.05522 0.80908 D84 -1.23728 0.00081 0.05638 0.01269 0.06905 -1.16824 D85 -1.33130 -0.00082 0.03437 0.00438 0.03857 -1.29273 D86 2.83562 -0.00079 0.03767 0.00505 0.04259 2.87821 D87 0.84448 0.00003 0.04756 0.00856 0.05641 0.90089 D88 0.79361 -0.00062 0.03514 0.00828 0.04351 0.83712 D89 -1.32266 -0.00059 0.03844 0.00894 0.04753 -1.27513 D90 2.96939 0.00023 0.04833 0.01246 0.06135 3.03074 D91 -2.04827 0.00162 0.07918 0.08916 0.16885 -1.87942 D92 0.00839 0.00020 0.06109 0.08161 0.14260 0.15099 D93 2.06114 0.00010 0.06240 0.08756 0.14969 2.21084 D94 2.11954 0.00230 0.08272 0.09916 0.18217 2.30170 D95 -2.10699 0.00089 0.06464 0.09161 0.15592 -1.95107 D96 -0.05424 0.00079 0.06594 0.09756 0.16301 0.10877 D97 -0.01456 0.00144 0.07871 0.08986 0.16850 0.15394 D98 2.04210 0.00002 0.06063 0.08231 0.14225 2.18435 D99 -2.18833 -0.00007 0.06193 0.08826 0.14934 -2.03899 D100 -0.50618 -0.00011 -0.07107 -0.06074 -0.13181 -0.63800 D101 -2.58921 -0.00036 -0.06345 -0.05513 -0.11830 -2.70751 D102 1.61899 0.00023 -0.06237 -0.05877 -0.12057 1.49843 D103 1.63866 0.00040 -0.06938 -0.06051 -0.12957 1.50909 D104 -0.44437 0.00015 -0.06176 -0.05490 -0.11606 -0.56043 D105 -2.51935 0.00074 -0.06068 -0.05854 -0.11833 -2.63768 D106 -2.65674 -0.00065 -0.08152 -0.06542 -0.14742 -2.80416 D107 1.54342 -0.00090 -0.07390 -0.05981 -0.13391 1.40951 D108 -0.53157 -0.00031 -0.07282 -0.06345 -0.13618 -0.66774 D109 0.00990 0.00000 -0.00241 0.00030 -0.00210 0.00780 D110 -3.13011 -0.00037 -0.00200 -0.01490 -0.01697 3.13610 D111 -3.10024 0.00041 0.00366 0.01050 0.01430 -3.08594 D112 0.04293 0.00004 0.00407 -0.00471 -0.00058 0.04236 D113 -0.01532 -0.00062 -0.00165 -0.02484 -0.02648 -0.04180 D114 3.12429 -0.00015 -0.00215 -0.00582 -0.00798 3.11631 D115 3.11578 -0.00045 -0.00798 -0.01253 -0.02054 3.09525 D116 -0.02779 0.00002 -0.00849 0.00649 -0.00203 -0.02982 Item Value Threshold Converged? Maximum Force 0.028754 0.002500 NO RMS Force 0.005793 0.001667 NO Maximum Displacement 2.315906 0.010000 NO RMS Displacement 0.473096 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.969181 0.000000 3 P 2.963644 4.793813 0.000000 4 O 1.598839 1.607899 3.345810 0.000000 5 O 1.604673 4.085996 1.612502 2.494213 0.000000 6 O 3.328647 1.581859 5.090286 2.484367 4.532570 7 O 1.582590 3.349732 3.371716 2.469269 2.542226 8 O 3.376337 1.594108 5.850354 2.526843 4.775033 9 O 4.072905 6.096962 1.587552 4.572200 2.478256 10 O 3.418766 4.218329 1.581356 3.022331 2.475678 11 O 7.762752 7.162825 9.786796 7.866876 9.102474 12 O 7.586153 6.254984 9.164495 7.221118 8.797397 13 O 4.466695 4.146455 6.229163 4.529869 5.672275 14 O 1.468494 3.676613 4.129443 2.594458 2.543694 15 O 4.123998 1.468358 5.298519 2.546626 4.897474 16 O 3.570021 5.326459 1.473472 4.074780 2.594339 17 O 6.713916 8.703169 8.434941 8.079525 7.410117 18 N 5.537259 6.116889 7.333237 6.164626 6.646379 19 N 3.620951 4.774854 6.016478 4.518191 4.907891 20 N 4.651397 6.623967 6.799950 5.982577 5.549540 21 N 6.782425 8.018877 8.393486 7.776141 7.671251 22 C 4.550285 2.644466 6.479463 3.821336 5.875086 23 C 5.635874 5.519349 7.389852 5.885216 6.820080 24 C 5.150684 3.910546 6.854338 4.758042 6.386651 25 C 6.420818 5.775597 8.491972 6.468379 7.783876 26 C 6.479886 5.182747 8.372640 6.154726 7.812037 27 C 4.770001 5.830104 6.810863 5.649433 5.902647 28 C 5.675454 7.519572 7.573999 6.967426 6.513002 29 C 5.670088 7.102074 7.525841 6.758413 6.622177 30 C 3.608364 5.351889 6.046933 4.806002 4.743947 31 C 6.680005 7.489484 8.263665 7.443835 7.650375 32 H 2.170572 4.312932 3.523833 3.352184 2.765462 33 H 3.514026 2.175959 5.967963 2.732284 4.791614 34 H 4.282091 4.791586 2.151813 3.790773 3.354520 35 H 4.336800 6.690377 2.162044 5.119826 2.759721 36 H 7.890287 7.596520 9.997545 8.169914 9.228079 37 H 7.861658 6.211964 9.322740 7.305676 9.036722 38 H 3.087798 3.810731 5.567363 3.707006 4.504886 39 H 5.360417 2.972626 7.072738 4.376579 6.594645 40 H 4.630915 2.864822 6.950272 4.039637 6.110633 41 H 6.368406 6.203168 7.774617 6.565782 7.408945 42 H 5.572608 4.278370 6.821959 5.075602 6.612480 43 H 6.036627 5.460256 8.397377 6.140837 7.502738 44 H 6.800203 5.167015 8.881707 6.332640 8.218747 45 H 3.015611 4.842313 5.654872 4.200132 4.196505 46 H 7.537822 8.136132 8.957515 8.191077 8.473776 6 7 8 9 10 6 O 0.000000 7 O 2.914771 0.000000 8 O 2.454336 3.894080 0.000000 9 O 6.583758 4.733691 7.025915 0.000000 10 O 4.787802 4.024942 5.480678 2.469874 0.000000 11 O 5.799851 6.582912 6.899573 11.258186 10.096048 12 O 4.796700 6.440434 6.454644 10.738785 9.126263 13 O 2.679564 3.192064 4.424059 7.740858 6.507763 14 O 4.197186 2.617667 3.428742 4.896932 4.637479 15 O 2.617739 4.613514 2.615739 6.497272 4.299490 16 O 5.179401 3.287093 6.450823 2.603435 2.619555 17 O 8.063205 5.999613 8.281914 9.135663 9.641868 18 N 4.839944 4.171208 6.074803 8.671651 8.022997 19 N 4.047975 2.748243 4.437652 7.200322 6.728842 20 N 6.219176 4.215511 6.118950 7.577327 7.835925 21 N 6.897207 5.515554 7.863461 9.498100 9.388613 22 C 1.424688 3.970261 2.914151 7.985786 6.198969 23 C 4.070685 4.280913 5.608020 8.858059 7.814576 24 C 2.389516 4.122333 4.255811 8.413829 6.808472 25 C 4.420135 5.291411 5.565698 9.972158 8.748807 26 C 3.792159 5.454318 5.185793 9.918179 8.360635 27 C 4.827938 3.603179 5.612543 8.023147 7.616810 28 C 6.854139 4.904449 7.117482 8.412496 8.682650 29 C 6.169723 4.576721 6.836644 8.580678 8.521670 30 C 4.975535 3.195559 4.854228 6.986040 6.907227 31 C 6.204864 5.284095 7.447676 9.519426 9.097200 32 H 3.806749 0.966269 4.763246 4.743295 4.495493 33 H 3.331645 4.366546 0.966282 6.971183 5.566931 34 H 5.231795 4.678088 6.178073 2.888577 0.965718 35 H 7.083141 4.902292 7.502112 0.966198 3.353384 36 H 6.293912 6.718701 7.222299 11.409968 10.432435 37 H 4.830214 6.810583 6.515129 10.907485 9.124114 38 H 3.046941 2.220982 3.577226 6.861793 6.081422 39 H 2.080335 4.903874 3.355756 8.571990 6.571027 40 H 2.062502 4.216124 2.497991 8.384759 6.745072 41 H 4.669631 4.916621 6.482106 9.262333 8.193067 42 H 2.744526 4.478680 4.947294 8.408003 6.694356 43 H 4.309873 5.097381 4.972988 9.817219 8.664312 44 H 3.995353 5.984078 4.947823 10.404269 8.746972 45 H 4.787824 3.096977 4.244838 6.507714 6.407259 46 H 6.745014 6.075924 8.181217 10.255338 9.738563 11 12 13 14 15 11 O 0.000000 12 O 2.668448 0.000000 13 O 3.599091 3.325386 0.000000 14 O 8.013439 8.226144 5.128105 0.000000 15 O 8.203640 6.916194 5.296141 4.887428 0.000000 16 O 9.249028 8.619105 5.763894 4.835892 5.936915 17 O 7.109738 8.922589 6.422300 6.230611 10.160758 18 N 3.174196 4.392448 2.329078 5.838091 7.421961 19 N 4.888393 5.831311 2.854112 3.515628 6.231978 20 N 6.649646 8.050150 5.167412 4.004798 8.077894 21 N 4.630664 6.397453 4.537795 6.833324 9.398121 22 C 4.760105 3.652769 2.409421 5.185248 3.460279 23 C 2.485958 3.007529 1.422482 6.130892 6.676928 24 C 3.653687 2.472045 1.441028 5.865770 4.778888 25 C 1.401897 2.406944 2.311524 6.728488 6.855572 26 C 2.447513 1.411124 2.419524 6.985419 6.007239 27 C 4.184956 5.473108 2.851232 4.815283 7.243464 28 C 6.226607 7.881838 5.263476 5.261634 8.979311 29 C 4.936055 6.565700 4.166756 5.559511 8.533245 30 C 6.100989 7.193775 4.200243 3.038878 6.810882 31 C 3.580836 5.164341 3.640338 6.929756 8.791963 32 H 6.722213 6.830419 3.529197 2.949753 5.572979 33 H 7.749362 7.408380 5.307988 3.297776 2.933053 34 H 10.488207 9.327115 6.906800 5.562898 4.686944 35 H 11.396756 11.074092 7.969357 5.001573 7.236208 36 H 0.971002 3.620733 3.987668 8.008959 8.739372 37 H 3.584896 0.969872 3.864891 8.575116 6.673734 38 H 4.839745 5.341869 2.259968 3.218388 5.256803 39 H 5.297371 3.736718 3.352243 6.041141 3.318089 40 H 4.600367 4.022967 2.763696 4.951326 3.826226 41 H 2.667158 2.769776 2.106781 7.012287 7.242557 42 H 4.239131 2.468362 2.065448 6.491771 4.919600 43 H 2.080162 3.320065 2.579977 6.127459 6.628747 44 H 2.934914 2.077177 3.221751 7.176547 5.891033 45 H 6.793432 7.657269 4.622025 2.119498 6.259730 46 H 3.437962 4.942966 4.083583 7.893299 9.360409 16 17 18 19 20 16 O 0.000000 17 O 8.052138 0.000000 18 N 6.695949 4.601984 0.000000 19 N 5.836150 4.068477 2.484154 0.000000 20 N 6.710064 2.297661 4.086853 2.373883 0.000000 21 N 7.670886 3.065838 2.254130 3.564081 3.762556 22 C 6.452413 8.263590 4.581756 4.253736 6.569615 23 C 6.779776 6.003827 1.440566 3.153677 5.212750 24 C 6.500052 7.774735 3.565271 4.059590 6.427737 25 C 8.047052 6.722234 2.531835 3.825920 5.867561 26 C 7.989044 8.050420 3.714635 4.684889 6.946288 27 C 6.355396 3.597473 1.373164 1.369748 2.728693 28 C 7.224035 1.218017 3.606706 2.851532 1.419372 29 C 6.999955 2.382286 2.219813 2.414404 2.418137 30 C 6.050421 3.466670 3.655650 1.378699 1.287381 31 C 7.483374 4.274092 1.396102 3.540971 4.491864 32 H 3.208069 5.304125 3.970686 2.652241 3.721932 33 H 6.756070 8.579763 6.822331 4.955107 6.338325 34 H 2.794453 10.328400 8.489675 7.415658 8.611630 35 H 2.840597 8.672821 8.645520 7.166976 7.265587 36 H 9.458943 6.428032 2.986614 4.704231 6.180650 37 H 8.830046 9.775483 5.242722 6.490098 8.778029 38 H 5.464510 5.066349 2.780809 1.007648 3.272113 39 H 7.090396 9.352440 5.550495 5.348176 7.655690 40 H 7.040744 7.925590 4.571629 3.953955 6.165789 41 H 6.994029 6.614658 2.065602 4.119863 6.065771 42 H 6.335494 8.461852 4.138251 4.867779 7.204958 43 H 8.116275 6.319748 2.720875 3.312067 5.269642 44 H 8.654756 8.603831 4.535736 5.143703 7.364358 45 H 5.918798 4.350817 4.535967 2.073173 2.055846 46 H 8.071673 5.193741 2.156264 4.531676 5.568320 21 22 23 24 25 21 N 0.000000 22 C 6.776306 0.000000 23 C 3.632878 3.544645 0.000000 24 C 5.818893 1.514478 2.296751 0.000000 25 C 4.485417 3.448433 1.540912 2.407304 0.000000 26 C 5.853391 2.572657 2.370679 1.565726 1.542259 27 C 2.257772 4.817392 2.535156 4.183346 3.395971 28 C 2.587896 7.051171 4.951753 6.605315 5.686103 29 C 1.382849 6.198374 3.628397 5.512669 4.453862 30 C 4.074848 5.362333 4.506987 5.368736 5.119735 31 C 1.304047 5.935745 2.534545 4.807949 3.456119 32 H 4.965589 4.747090 4.369622 4.673770 5.532035 33 H 8.473711 3.878375 6.471567 5.215765 6.434649 34 H 9.893484 6.596882 8.198665 7.123165 9.169240 35 H 9.245132 8.449407 8.984309 8.780384 10.155465 36 H 4.029077 5.361345 2.762841 4.317936 1.933264 37 H 7.309283 3.665259 3.819496 2.734326 3.251816 38 H 4.328597 3.318270 2.977042 3.307411 3.593266 39 H 7.777645 1.097150 4.386417 2.149325 4.118161 40 H 6.661606 1.096279 3.701927 2.153890 3.311993 41 H 3.934174 4.145940 1.099079 2.697795 2.158772 42 H 6.342399 2.159058 2.833414 1.097911 3.181186 43 H 4.530041 3.388111 2.149949 2.788686 1.100887 44 H 6.620294 2.605779 3.312432 2.225010 2.186719 45 H 5.150811 5.329443 5.182285 5.629417 5.701258 46 H 2.128859 6.357335 2.815887 5.064766 3.629789 26 27 28 29 30 26 C 0.000000 27 C 4.544736 0.000000 28 C 6.946854 2.461864 0.000000 29 C 5.753300 1.381320 1.464326 0.000000 30 C 6.010423 2.324447 2.370220 2.711119 0.000000 31 C 4.753710 2.190598 3.578402 2.137349 4.443146 32 H 5.905872 3.299590 4.286429 4.039990 2.932434 33 H 6.123139 6.219530 7.464245 7.357370 5.126791 34 H 8.686868 8.207423 9.373378 9.122099 7.691580 35 H 10.241516 7.924457 8.053326 8.332374 6.828729 36 H 3.274048 3.868195 5.638518 4.396400 5.795041 37 H 1.946543 6.263713 8.701855 7.417995 7.843202 38 H 4.138933 2.078628 3.850311 3.319085 2.098829 39 H 2.914415 5.883871 8.141720 7.262522 6.438765 40 H 2.724910 4.628417 6.722940 5.978353 4.961668 41 H 2.679944 3.352919 5.651265 4.246364 5.446371 42 H 2.179393 4.894925 7.317802 6.168466 6.174084 43 H 2.158352 3.140524 5.257462 4.219903 4.484238 44 H 1.099696 5.186341 7.490560 6.406871 6.377052 45 H 6.395080 3.281148 3.355265 3.792860 1.083445 46 H 4.830708 3.217024 4.605209 3.192134 5.505014 31 32 33 34 35 31 C 0.000000 32 H 4.894315 0.000000 33 H 8.167649 5.193325 0.000000 34 H 9.529542 5.119402 6.328868 0.000000 35 H 9.386503 4.727084 7.444501 3.783046 0.000000 36 H 3.147785 6.749504 8.014852 10.878290 11.472254 37 H 6.078997 7.294719 7.467126 9.263374 11.318351 38 H 4.051195 2.475396 4.192033 6.748057 6.961282 39 H 6.865425 5.723521 4.263353 6.871612 9.121568 40 H 5.931909 4.958995 3.420856 7.257082 8.796203 41 H 2.680244 4.948361 7.376135 8.464110 9.393105 42 H 5.253491 5.011496 5.900788 6.862345 8.821128 43 H 3.751767 5.371159 5.766507 9.184774 9.983980 44 H 5.605974 6.529087 5.843369 9.113164 10.771517 45 H 5.450584 3.039509 4.351252 7.260261 6.409116 46 H 1.079791 5.723425 8.958138 10.090647 10.148314 36 37 38 39 40 36 H 0.000000 37 H 4.547736 0.000000 38 H 4.852477 5.891400 0.000000 39 H 6.009908 3.464978 4.410713 0.000000 40 H 5.090952 4.151794 3.086589 1.781404 0.000000 41 H 3.057290 3.582792 3.955098 4.835664 4.500893 42 H 4.978213 2.508119 4.122234 2.429136 3.062309 43 H 2.261343 4.049409 3.117905 4.152756 2.920097 44 H 3.717291 2.285793 4.551526 2.717731 2.469340 45 H 6.572246 8.211552 2.370478 6.352090 4.881252 46 H 3.081243 5.866683 4.929741 7.187496 6.447152 41 42 43 44 45 41 H 0.000000 42 H 2.830133 0.000000 43 H 3.051960 3.773294 0.000000 44 H 3.750084 2.914516 2.374949 0.000000 45 H 6.155548 6.441291 4.989170 6.641831 0.000000 46 H 2.556834 5.358878 4.173799 5.743789 6.494089 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.199702 0.582458 0.735706 2 15 0 -1.830050 -2.340773 1.101923 3 15 0 -4.194349 0.980654 -1.419755 4 8 0 -2.599620 -0.964730 0.786320 5 8 0 -3.463481 1.237073 -0.005455 6 8 0 -0.589921 -2.265840 0.122771 7 8 0 -1.029092 0.579972 -0.329308 8 8 0 -1.128972 -2.082953 2.510184 9 8 0 -5.462296 1.928097 -1.297344 10 8 0 -4.820128 -0.454830 -1.199589 11 8 0 5.162921 -1.654316 -0.288468 12 8 0 3.744337 -3.598074 -1.441740 13 8 0 1.642659 -1.103259 -0.795956 14 8 0 -1.949201 1.212616 2.038251 15 8 0 -2.726245 -3.499327 0.998662 16 8 0 -3.331080 1.186831 -2.595925 17 8 0 2.873993 4.977696 0.862881 18 7 0 3.109991 0.705149 -0.830611 19 7 0 1.365911 1.199049 0.867999 20 7 0 1.354297 3.442123 1.645048 21 7 0 3.991666 2.775997 -0.954450 22 6 0 0.631494 -2.959876 0.359825 23 6 0 2.988557 -0.714529 -1.042739 24 6 0 1.640902 -2.540262 -0.688346 25 6 0 3.777882 -1.617145 -0.074927 26 6 0 3.105013 -2.977899 -0.347245 27 6 0 2.432994 1.498120 0.062951 28 6 0 2.449191 3.836563 0.832496 29 6 0 2.980193 2.764243 -0.011553 30 6 0 0.877574 2.246530 1.619745 31 6 0 4.049179 1.557191 -1.414607 32 1 0 -0.785762 1.454074 -0.661592 33 1 0 -1.742718 -1.858464 3.221958 34 1 0 -5.151085 -0.852549 -2.015001 35 1 0 -5.244966 2.868576 -1.339834 36 1 0 5.533614 -0.814420 0.027772 37 1 0 3.359848 -4.480901 -1.557647 38 1 0 0.876778 0.322332 0.781566 39 1 0 0.473200 -4.044336 0.308566 40 1 0 0.999440 -2.706891 1.361045 41 1 0 3.312445 -0.935188 -2.069570 42 1 0 1.371814 -2.955736 -1.668337 43 1 0 3.529417 -1.307344 0.951835 44 1 0 3.146320 -3.616036 0.547410 45 1 0 0.011937 1.995446 2.220978 46 1 0 4.729297 1.190850 -2.169049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1579079 0.0943999 0.0710911 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4269.3759480727 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.47280764 A.U. after 18 cycles Convg = 0.3235D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.042797701 RMS 0.009728939 Step number 6 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.59D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00249 0.00577 0.01003 0.01278 0.01353 Eigenvalues --- 0.01452 0.01859 0.02249 0.02283 0.02350 Eigenvalues --- 0.02355 0.02395 0.02431 0.02565 0.02589 Eigenvalues --- 0.02643 0.02861 0.02908 0.03049 0.03752 Eigenvalues --- 0.04351 0.04696 0.04948 0.05190 0.05303 Eigenvalues --- 0.05316 0.05323 0.05342 0.05396 0.05440 Eigenvalues --- 0.05450 0.05470 0.05522 0.05591 0.05648 Eigenvalues --- 0.05813 0.05938 0.06696 0.07608 0.08404 Eigenvalues --- 0.09205 0.09683 0.11593 0.12915 0.13774 Eigenvalues --- 0.13797 0.13842 0.13867 0.14149 0.14579 Eigenvalues --- 0.14709 0.14928 0.15589 0.15712 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16169 0.16444 0.16899 0.17660 Eigenvalues --- 0.19408 0.20194 0.21481 0.21569 0.21588 Eigenvalues --- 0.21712 0.21796 0.21999 0.22359 0.23238 Eigenvalues --- 0.23664 0.24266 0.24636 0.24901 0.24964 Eigenvalues --- 0.24998 0.25013 0.25328 0.25535 0.27217 Eigenvalues --- 0.27507 0.27945 0.33898 0.34019 0.34192 Eigenvalues --- 0.34247 0.34269 0.34319 0.35756 0.37571 Eigenvalues --- 0.38364 0.39808 0.40143 0.41619 0.42043 Eigenvalues --- 0.44190 0.45806 0.49335 0.50207 0.51100 Eigenvalues --- 0.51499 0.51685 0.54061 0.55703 0.56355 Eigenvalues --- 0.57229 0.60226 0.61397 0.63328 0.66508 Eigenvalues --- 0.68681 0.76944 0.77117 0.77246 0.80255 Eigenvalues --- 0.92668 0.93503 0.93964 0.95314 0.95617 Eigenvalues --- 0.97359 0.97817 0.98492 0.99771 0.99861 Eigenvalues --- 1.00437 1.026501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.923 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.40763439 RMS(Int)= 0.00891739 Iteration 2 RMS(Cart)= 0.11672622 RMS(Int)= 0.00078843 Iteration 3 RMS(Cart)= 0.00245635 RMS(Int)= 0.00027832 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00027831 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02137 0.00190 0.00000 0.05141 0.05141 3.07277 R2 3.03239 0.00775 0.00000 0.05256 0.05256 3.08495 R3 2.99066 0.00978 0.00000 0.05865 0.05865 3.04931 R4 2.77505 0.00272 0.00000 0.00561 0.00561 2.78066 R5 3.03849 0.01988 0.00000 0.06408 0.06408 3.10257 R6 2.98928 0.02045 0.00000 0.05562 0.05562 3.04490 R7 3.01243 0.01449 0.00000 0.06734 0.06734 3.07976 R8 2.77479 0.00133 0.00000 0.00361 0.00361 2.77840 R9 3.04719 0.01537 0.00000 0.06569 0.06569 3.11288 R10 3.00004 0.01237 0.00000 0.06024 0.06024 3.06028 R11 2.98833 0.01161 0.00000 0.05766 0.05766 3.04599 R12 2.78446 0.00144 0.00000 0.00482 0.00482 2.78928 R13 2.69227 0.01880 0.00000 0.04867 0.04867 2.74094 R14 1.82598 0.00674 0.00000 0.02999 0.02999 1.85597 R15 1.82601 0.00569 0.00000 0.02886 0.02886 1.85487 R16 1.82585 0.00566 0.00000 0.02852 0.02852 1.85437 R17 1.82494 0.00559 0.00000 0.02887 0.02887 1.85381 R18 2.64920 -0.00035 0.00000 -0.00991 -0.00991 2.63929 R19 1.83493 -0.00020 0.00000 -0.00217 -0.00217 1.83276 R20 2.66664 0.00065 0.00000 -0.00456 -0.00456 2.66208 R21 1.83279 -0.00037 0.00000 -0.00301 -0.00301 1.82978 R22 2.68810 0.01775 0.00000 0.01115 0.01104 2.69914 R23 2.72315 0.01495 0.00000 0.01721 0.01733 2.74048 R24 2.30172 0.00139 0.00000 -0.00543 -0.00543 2.29629 R25 2.72228 0.00798 0.00000 0.01031 0.01031 2.73259 R26 2.59490 0.00618 0.00000 0.01245 0.01251 2.60741 R27 2.63825 0.00247 0.00000 0.01559 0.01560 2.65385 R28 2.58845 -0.00403 0.00000 0.00397 0.00396 2.59241 R29 2.60536 0.00651 0.00000 0.02367 0.02369 2.62905 R30 1.90418 0.00235 0.00000 0.02170 0.02170 1.92588 R31 2.68222 0.00177 0.00000 0.04221 0.04223 2.72445 R32 2.43280 0.00228 0.00000 -0.00301 -0.00298 2.42981 R33 2.61321 -0.00307 0.00000 0.01291 0.01284 2.62605 R34 2.46429 -0.00457 0.00000 -0.01130 -0.01131 2.45298 R35 2.86195 0.01209 0.00000 0.00770 0.00770 2.86965 R36 2.07331 -0.00031 0.00000 -0.00059 -0.00059 2.07272 R37 2.07167 -0.00005 0.00000 -0.00151 -0.00151 2.07015 R38 2.91190 -0.00197 0.00000 -0.00338 -0.00350 2.90841 R39 2.07696 -0.00037 0.00000 -0.00038 -0.00038 2.07658 R40 2.95879 -0.00110 0.00000 0.00495 0.00511 2.96390 R41 2.07475 -0.00030 0.00000 -0.00187 -0.00187 2.07288 R42 2.91445 -0.01270 0.00000 -0.01704 -0.01709 2.89736 R43 2.08037 0.00021 0.00000 0.00241 0.00241 2.08278 R44 2.07813 -0.00009 0.00000 -0.00025 -0.00025 2.07787 R45 2.61032 0.00595 0.00000 0.00060 0.00057 2.61089 R46 2.76718 0.00109 0.00000 0.01905 0.01903 2.78621 R47 2.04741 0.00139 0.00000 0.02883 0.02883 2.07624 R48 2.04051 0.00192 0.00000 0.01665 0.01665 2.05716 A1 1.78482 0.00106 0.00000 -0.00923 -0.00947 1.77535 A2 1.77706 -0.00266 0.00000 -0.02706 -0.02719 1.74987 A3 2.01512 -0.00164 0.00000 0.00657 0.00666 2.02178 A4 1.84664 -0.00358 0.00000 -0.01293 -0.01317 1.83347 A5 1.94870 -0.00074 0.00000 0.00761 0.00759 1.95629 A6 2.06168 0.00663 0.00000 0.02720 0.02723 2.08891 A7 1.78563 0.02829 0.00000 0.02301 0.02306 1.80869 A8 1.81881 0.01164 0.00000 0.00439 0.00455 1.82336 A9 1.94907 -0.02318 0.00000 -0.02316 -0.02320 1.92587 A10 1.76642 -0.00778 0.00000 -0.03208 -0.03201 1.73441 A11 2.06273 -0.00646 0.00000 0.00997 0.01008 2.07281 A12 2.04672 0.00374 0.00000 0.01849 0.01853 2.06525 A13 1.77162 -0.00073 0.00000 -0.01882 -0.01902 1.75259 A14 1.77379 -0.00159 0.00000 -0.02102 -0.02122 1.75257 A15 1.99579 -0.00097 0.00000 -0.00169 -0.00155 1.99424 A16 1.78744 -0.00016 0.00000 -0.01466 -0.01500 1.77244 A17 2.03305 0.00176 0.00000 0.02380 0.02373 2.05678 A18 2.06008 0.00116 0.00000 0.02184 0.02175 2.08184 A19 2.36692 0.04280 0.00000 0.04818 0.04818 2.41511 A20 2.34228 0.00049 0.00000 0.00729 0.00729 2.34957 A21 2.14843 -0.03022 0.00000 -0.07164 -0.07164 2.07679 A22 2.00013 0.00085 0.00000 -0.02252 -0.02252 1.97761 A23 1.99212 0.00025 0.00000 -0.02739 -0.02739 1.96473 A24 1.97999 -0.00013 0.00000 -0.02668 -0.02668 1.95331 A25 1.97350 -0.00027 0.00000 -0.02606 -0.02606 1.94744 A26 1.88035 0.00029 0.00000 0.00854 0.00854 1.88888 A27 1.88928 0.00068 0.00000 0.01282 0.01282 1.90210 A28 1.86149 -0.00577 0.00000 -0.00542 -0.00560 1.85590 A29 2.24384 0.02908 0.00000 0.03877 0.03815 2.28199 A30 2.21001 -0.02606 0.00000 -0.03794 -0.03797 2.17204 A31 1.82496 -0.00341 0.00000 -0.00511 -0.00547 1.81948 A32 2.01586 0.00124 0.00000 -0.00862 -0.00872 2.00714 A33 2.11498 -0.00140 0.00000 -0.00665 -0.00673 2.10825 A34 2.13634 0.00035 0.00000 0.01098 0.01085 2.14719 A35 2.13233 -0.00231 0.00000 -0.00718 -0.00715 2.12518 A36 1.83891 -0.00096 0.00000 -0.00325 -0.00351 1.83541 A37 1.89787 0.03828 0.00000 0.03778 0.03694 1.93482 A38 1.92842 -0.02800 0.00000 -0.05636 -0.05602 1.87240 A39 1.90423 0.00321 0.00000 0.02867 0.02729 1.93152 A40 1.91526 -0.01504 0.00000 -0.02508 -0.02477 1.89049 A41 1.92245 -0.00213 0.00000 0.01796 0.01676 1.93921 A42 1.89567 0.00347 0.00000 -0.00284 -0.00248 1.89320 A43 1.90025 0.02799 0.00000 0.05491 0.05548 1.95572 A44 1.78813 0.00200 0.00000 0.00838 0.00860 1.79673 A45 1.96714 -0.01268 0.00000 -0.02547 -0.02542 1.94172 A46 2.02819 -0.02606 0.00000 -0.03602 -0.03640 1.99179 A47 1.88661 -0.00274 0.00000 -0.01439 -0.01449 1.87211 A48 1.89466 0.01069 0.00000 0.01189 0.01160 1.90626 A49 1.90582 0.01675 0.00000 0.03649 0.03646 1.94228 A50 1.86906 -0.00819 0.00000 -0.00948 -0.00931 1.85975 A51 1.88705 0.00529 0.00000 0.01280 0.01266 1.89971 A52 1.97689 -0.00316 0.00000 -0.00769 -0.00786 1.96904 A53 1.92790 -0.00756 0.00000 -0.01332 -0.01373 1.91417 A54 1.89428 -0.00277 0.00000 -0.01777 -0.01807 1.87620 A55 2.01080 0.00222 0.00000 0.00832 0.00833 2.01913 A56 1.96141 -0.00554 0.00000 -0.00896 -0.00886 1.95255 A57 1.95251 -0.00033 0.00000 0.01120 0.01122 1.96373 A58 1.75427 -0.00194 0.00000 -0.00101 -0.00103 1.75324 A59 1.88109 -0.00036 0.00000 -0.01266 -0.01269 1.86839 A60 1.89073 0.00630 0.00000 0.00130 0.00120 1.89193 A61 1.95792 -0.00391 0.00000 -0.00545 -0.00544 1.95248 A62 1.90398 -0.01276 0.00000 -0.03422 -0.03414 1.86984 A63 1.93795 0.00331 0.00000 0.01002 0.01014 1.94809 A64 1.77197 0.01404 0.00000 0.01510 0.01501 1.78699 A65 1.95471 -0.00332 0.00000 -0.00117 -0.00138 1.95334 A66 1.93046 0.00302 0.00000 0.01501 0.01492 1.94537 A67 2.26588 0.00739 0.00000 0.00068 0.00069 2.26657 A68 1.87435 -0.00295 0.00000 -0.00279 -0.00284 1.87151 A69 2.14176 -0.00423 0.00000 0.00265 0.00264 2.14440 A70 2.11193 0.00086 0.00000 0.00146 0.00143 2.11336 A71 2.18215 0.00036 0.00000 0.01246 0.01244 2.19459 A72 1.98909 -0.00121 0.00000 -0.01386 -0.01392 1.97517 A73 1.91168 0.00235 0.00000 0.00455 0.00441 1.91610 A74 2.28107 -0.00703 0.00000 -0.01770 -0.01759 2.26348 A75 2.09034 0.00470 0.00000 0.01313 0.01315 2.10349 A76 2.19586 0.00195 0.00000 0.01440 0.01442 2.21028 A77 1.99271 -0.00086 0.00000 -0.01615 -0.01617 1.97654 A78 2.09460 -0.00109 0.00000 0.00171 0.00169 2.09629 A79 1.97483 0.00496 0.00000 0.00642 0.00608 1.98091 A80 2.10474 -0.00260 0.00000 -0.01455 -0.01464 2.09009 A81 2.20361 -0.00237 0.00000 0.00804 0.00789 2.21151 D1 2.90783 0.00440 0.00000 0.03534 0.03549 2.94333 D2 1.00049 0.00870 0.00000 0.06008 0.05994 1.06043 D3 -1.25575 0.00332 0.00000 0.04195 0.04194 -1.21382 D4 -0.98453 -0.00077 0.00000 -0.02561 -0.02569 -1.01022 D5 0.86937 -0.00437 0.00000 -0.06224 -0.06215 0.80722 D6 3.13400 0.00093 0.00000 -0.03175 -0.03175 3.10225 D7 2.89949 -0.00081 0.00000 -0.01232 -0.01208 2.88741 D8 1.03995 0.00007 0.00000 0.01125 0.01111 1.05106 D9 -1.15710 -0.00071 0.00000 -0.00789 -0.00799 -1.16509 D10 -0.92025 0.00066 0.00000 -0.00184 -0.00194 -0.92218 D11 0.91408 0.00483 0.00000 -0.02758 -0.02755 0.88653 D12 3.13994 0.00310 0.00000 -0.01598 -0.01591 3.12402 D13 2.71012 0.03326 0.00000 0.07319 0.07297 2.78310 D14 0.83528 0.01537 0.00000 0.07151 0.07165 0.90693 D15 -1.42493 0.02157 0.00000 0.06743 0.06750 -1.35744 D16 1.02576 -0.01563 0.00000 0.00881 0.00883 1.03460 D17 2.87449 0.01535 0.00000 0.02435 0.02437 2.89886 D18 -1.13837 0.00287 0.00000 0.02338 0.02334 -1.11503 D19 3.02597 -0.00025 0.00000 -0.00981 -0.00965 3.01633 D20 1.18608 0.00055 0.00000 0.01637 0.01622 1.20230 D21 -1.05327 0.00086 0.00000 0.00543 0.00542 -1.04785 D22 1.23348 0.00147 0.00000 0.03683 0.03663 1.27011 D23 3.06260 -0.00046 0.00000 0.00534 0.00544 3.06804 D24 -0.94569 0.00220 0.00000 0.03889 0.03900 -0.90670 D25 -2.93736 0.00102 0.00000 0.01443 0.01465 -2.92271 D26 1.51839 0.00229 0.00000 0.04424 0.04413 1.56252 D27 -0.73982 -0.00078 0.00000 0.00925 0.00914 -0.73068 D28 -3.03238 -0.01527 0.00000 -0.05208 -0.05270 -3.08508 D29 1.14778 -0.00381 0.00000 -0.01054 -0.01060 1.13718 D30 -0.93516 0.00694 0.00000 0.00931 0.00999 -0.92518 D31 1.29300 0.00220 0.00000 0.01513 0.01515 1.30816 D32 -2.99481 -0.00272 0.00000 0.01306 0.01309 -2.98172 D33 -0.86331 0.00121 0.00000 0.01645 0.01639 -0.84691 D34 -1.27003 0.00386 0.00000 -0.01810 -0.01793 -1.28796 D35 3.06394 -0.00361 0.00000 -0.01365 -0.01381 3.05013 D36 0.93203 -0.00098 0.00000 -0.01600 -0.01602 0.91601 D37 -2.89512 0.01279 0.00000 0.01429 0.01363 -2.88149 D38 -0.73782 -0.00269 0.00000 0.00399 0.00418 -0.73365 D39 1.29492 0.00527 0.00000 0.01122 0.01105 1.30598 D40 2.51363 0.00565 0.00000 0.00611 0.00585 2.51948 D41 0.36688 0.00458 0.00000 -0.00035 -0.00055 0.36633 D42 -1.67125 0.00939 0.00000 0.01884 0.01905 -1.65220 D43 0.56917 0.01464 0.00000 0.05319 0.05296 0.62213 D44 -1.43759 0.00825 0.00000 0.02584 0.02636 -1.41122 D45 2.71151 0.01452 0.00000 0.04667 0.04645 2.75796 D46 -2.68872 0.00913 0.00000 -0.00385 -0.00413 -2.69285 D47 1.58771 0.00273 0.00000 -0.03120 -0.03072 1.55699 D48 -0.54638 0.00900 0.00000 -0.01037 -0.01063 -0.55701 D49 -0.15270 -0.00031 0.00000 -0.00982 -0.01093 -0.16363 D50 3.04131 -0.00488 0.00000 -0.02199 -0.02337 3.01794 D51 3.08526 0.00604 0.00000 0.03998 0.04001 3.12527 D52 -0.00391 0.00147 0.00000 0.02780 0.02758 0.02366 D53 -3.04918 0.00007 0.00000 -0.00353 -0.00508 -3.05426 D54 0.09486 0.00160 0.00000 0.03059 0.02930 0.12416 D55 -0.00147 -0.00211 0.00000 -0.04647 -0.04645 -0.04792 D56 -3.14062 -0.00057 0.00000 -0.01235 -0.01208 3.13049 D57 -3.09606 -0.00362 0.00000 -0.00274 -0.00293 -3.09899 D58 -0.01393 0.00167 0.00000 0.01092 0.01106 -0.00286 D59 -0.14138 -0.00249 0.00000 -0.02630 -0.02636 -0.16774 D60 2.94075 0.00280 0.00000 -0.01264 -0.01237 2.92838 D61 -0.02929 0.00097 0.00000 -0.00133 -0.00141 -0.03071 D62 3.10476 0.00064 0.00000 -0.00708 -0.00715 3.09761 D63 -2.98145 0.00003 0.00000 0.02466 0.02475 -2.95670 D64 0.15260 -0.00030 0.00000 0.01891 0.01901 0.17161 D65 3.12756 0.00224 0.00000 0.01300 0.01306 3.14062 D66 -0.00969 -0.00001 0.00000 -0.00203 -0.00193 -0.01163 D67 0.04127 -0.00176 0.00000 -0.00297 -0.00297 0.03831 D68 -3.09238 -0.00141 0.00000 0.00316 0.00319 -3.08918 D69 -0.00851 -0.00081 0.00000 -0.02484 -0.02472 -0.03324 D70 -3.13489 -0.00297 0.00000 -0.02290 -0.02297 3.12533 D71 0.00614 0.00182 0.00000 0.04428 0.04416 0.05030 D72 -3.13806 0.00018 0.00000 0.00782 0.00689 -3.13117 D73 0.83116 0.03166 0.00000 0.11591 0.11613 0.94729 D74 2.91222 0.03083 0.00000 0.12411 0.12448 3.03669 D75 -1.24188 0.01940 0.00000 0.08573 0.08616 -1.15572 D76 2.94230 0.01196 0.00000 0.05501 0.05489 2.99719 D77 -1.25983 0.01112 0.00000 0.06321 0.06323 -1.19659 D78 0.86926 -0.00031 0.00000 0.02484 0.02491 0.89418 D79 -1.25473 0.00552 0.00000 0.04698 0.04653 -1.20820 D80 0.82633 0.00468 0.00000 0.05518 0.05487 0.88120 D81 2.95542 -0.00675 0.00000 0.01680 0.01655 2.97198 D82 2.92132 -0.00851 0.00000 -0.01469 -0.01467 2.90665 D83 0.80908 -0.00162 0.00000 -0.00731 -0.00739 0.80168 D84 -1.16824 -0.00762 0.00000 -0.00400 -0.00402 -1.17226 D85 -1.29273 0.01374 0.00000 0.03983 0.03978 -1.25294 D86 2.87821 0.02063 0.00000 0.04721 0.04707 2.92527 D87 0.90089 0.01463 0.00000 0.05052 0.05044 0.95133 D88 0.83712 0.00024 0.00000 0.00491 0.00489 0.84200 D89 -1.27513 0.00713 0.00000 0.01229 0.01217 -1.26296 D90 3.03074 0.00113 0.00000 0.01560 0.01554 3.04628 D91 -1.87942 0.00238 0.00000 0.02744 0.02744 -1.85198 D92 0.15099 -0.00633 0.00000 -0.00628 -0.00625 0.14474 D93 2.21084 0.00367 0.00000 0.01927 0.01927 2.23010 D94 2.30170 -0.01103 0.00000 -0.00696 -0.00689 2.29481 D95 -1.95107 -0.01974 0.00000 -0.04068 -0.04058 -1.99165 D96 0.10877 -0.00974 0.00000 -0.01513 -0.01506 0.09371 D97 0.15394 0.00284 0.00000 0.02835 0.02835 0.18229 D98 2.18435 -0.00586 0.00000 -0.00536 -0.00534 2.17901 D99 -2.03899 0.00413 0.00000 0.02019 0.02018 -2.01881 D100 -0.63800 0.00082 0.00000 -0.01018 -0.01018 -0.64818 D101 -2.70751 0.00355 0.00000 0.00280 0.00289 -2.70462 D102 1.49843 -0.00157 0.00000 -0.01068 -0.01079 1.48764 D103 1.50909 -0.00044 0.00000 -0.00531 -0.00525 1.50383 D104 -0.56043 0.00229 0.00000 0.00767 0.00781 -0.55261 D105 -2.63768 -0.00283 0.00000 -0.00581 -0.00586 -2.64354 D106 -2.80416 0.00046 0.00000 -0.01933 -0.01934 -2.82350 D107 1.40951 0.00319 0.00000 -0.00635 -0.00627 1.40324 D108 -0.66774 -0.00193 0.00000 -0.01983 -0.01994 -0.68769 D109 0.00780 -0.00046 0.00000 -0.00310 -0.00321 0.00460 D110 3.13610 0.00131 0.00000 -0.00509 -0.00507 3.13103 D111 -3.08594 -0.00506 0.00000 -0.01415 -0.01452 -3.10046 D112 0.04236 -0.00329 0.00000 -0.01615 -0.01638 0.02597 D113 -0.04180 0.00231 0.00000 -0.00669 -0.00656 -0.04837 D114 3.11631 -0.00001 0.00000 -0.00448 -0.00455 3.11176 D115 3.09525 0.00466 0.00000 0.00901 0.00922 3.10446 D116 -0.02982 0.00234 0.00000 0.01121 0.01123 -0.01859 Item Value Threshold Converged? Maximum Force 0.042798 0.002500 NO RMS Force 0.009729 0.001667 NO Maximum Displacement 2.253410 0.010000 NO RMS Displacement 0.518174 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.054629 0.000000 3 P 3.025925 4.891050 0.000000 4 O 1.626042 1.641811 3.414384 0.000000 5 O 1.632487 4.160085 1.647266 2.527343 0.000000 6 O 3.471815 1.611293 5.276472 2.557074 4.692713 7 O 1.613624 3.447157 3.401590 2.486458 2.576206 8 O 3.487025 1.629740 5.986402 2.586284 4.883875 9 O 4.133676 6.177104 1.619431 4.632243 2.510108 10 O 3.472098 4.261412 1.611868 3.066805 2.504311 11 O 8.430674 7.280013 10.553956 8.226555 9.864447 12 O 7.954305 6.238945 9.578272 7.360357 9.205413 13 O 5.023495 4.350425 6.952648 4.916370 6.339221 14 O 1.471464 3.761178 4.195611 2.625817 2.576182 15 O 4.170248 1.470268 5.323770 2.556496 4.906861 16 O 3.627955 5.456638 1.476023 4.152510 2.624931 17 O 8.227562 9.485510 10.415362 9.269659 9.339127 18 N 6.460923 6.474839 8.511366 6.808881 7.769043 19 N 4.868208 5.454446 7.431882 5.502413 6.306341 20 N 6.189044 7.472382 8.663622 7.213851 7.414083 21 N 7.976556 8.520497 9.957489 8.637327 9.172774 22 C 4.761816 2.639228 6.719583 3.904236 6.095191 23 C 6.311299 5.723644 8.248722 6.318632 7.631064 24 C 5.492443 3.959540 7.280278 4.938484 6.779591 25 C 7.056366 5.917663 9.220353 6.831716 8.500472 26 C 6.900725 5.204077 8.838211 6.343993 8.270250 27 C 5.935436 6.382098 8.231772 6.520388 7.283913 28 C 7.159367 8.285677 9.444987 8.124134 8.352372 29 C 6.970917 7.709596 9.170171 7.730169 8.221759 30 C 5.099287 6.197385 7.730270 6.005158 6.447381 31 C 7.696670 7.864164 9.599881 8.144334 8.922102 32 H 2.196026 4.425919 3.531003 3.379348 2.787942 33 H 3.602052 2.201706 6.076207 2.777992 4.871185 34 H 4.341376 4.839973 2.173392 3.844755 3.390768 35 H 4.395475 6.785572 2.184442 5.184642 2.791842 36 H 8.666133 7.776536 10.902437 8.618506 10.124988 37 H 8.143746 6.157740 9.603886 7.375534 9.327482 38 H 4.119200 4.443995 6.730045 4.573013 5.626227 39 H 5.476700 2.895217 7.167630 4.363173 6.687000 40 H 4.893167 2.855297 7.221092 4.140658 6.371010 41 H 6.960600 6.350523 8.576651 6.928539 8.150279 42 H 5.820142 4.288535 7.166534 5.189989 6.915919 43 H 6.712310 5.636619 9.142841 6.540973 8.247555 44 H 7.172637 5.138913 9.245369 6.462923 8.594480 45 H 4.508592 5.759750 7.277561 5.456217 5.860858 46 H 8.442068 8.401940 10.169817 8.774407 9.622719 6 7 8 9 10 6 O 0.000000 7 O 3.075957 0.000000 8 O 2.471393 4.039500 0.000000 9 O 6.771836 4.796647 7.140736 0.000000 10 O 4.909736 4.039672 5.565177 2.503253 0.000000 11 O 5.919532 7.404441 6.966960 12.096076 10.604698 12 O 4.816104 6.940623 6.434449 11.182455 9.333334 13 O 2.843404 3.871274 4.500276 8.501171 7.092281 14 O 4.316983 2.668478 3.541259 4.956929 4.700618 15 O 2.652897 4.672017 2.663069 6.490217 4.268119 16 O 5.406623 3.310661 6.612634 2.652193 2.665328 17 O 8.608804 7.375366 8.860411 11.423190 11.373879 18 N 5.109138 5.217577 6.281133 9.956895 8.979549 19 N 4.583820 4.063156 4.885369 8.691003 7.994232 20 N 6.827631 5.593387 6.739614 9.655822 9.512877 21 N 7.247929 6.737293 8.204858 11.269804 10.680454 22 C 1.450442 4.268741 2.887265 8.220873 6.327275 23 C 4.232398 5.093696 5.701259 9.785207 8.475071 24 C 2.445029 4.570083 4.250457 8.857314 7.095403 25 C 4.560414 6.079471 5.641152 10.752906 9.255171 26 C 3.848509 6.021015 5.181272 10.405922 8.627215 27 C 5.251440 4.863759 5.970863 9.560433 8.827954 28 C 7.401821 6.296506 7.676979 10.525933 10.318152 29 C 6.608537 5.893616 7.255496 10.414608 9.918117 30 C 5.598537 4.562008 5.461476 8.800355 8.447496 31 C 6.468915 6.382217 7.679467 11.017008 10.170686 32 H 3.990511 0.982136 4.928552 4.792958 4.502901 33 H 3.360710 4.494968 0.981555 7.047818 5.628925 34 H 5.348961 4.683022 6.269255 2.932900 0.980994 35 H 7.286437 4.968621 7.632466 0.981292 3.394047 36 H 6.457207 7.640326 7.334491 12.406396 11.067461 37 H 4.828757 7.215971 6.489810 11.203495 9.206337 38 H 3.581193 3.358748 3.953768 8.048266 7.153688 39 H 2.062040 5.106110 3.324530 8.649822 6.544328 40 H 2.103680 4.593867 2.449586 8.645070 6.883645 41 H 4.774471 5.619310 6.538251 10.144501 8.795510 42 H 2.748691 4.794458 4.925240 8.775792 6.917410 43 H 4.476889 5.919431 5.076362 10.611279 9.194839 44 H 4.031647 6.512824 4.925478 10.772762 8.900960 45 H 5.444686 4.315036 4.912158 8.241784 7.957635 46 H 6.914977 7.059174 8.333864 11.634496 10.675187 11 12 13 14 15 11 O 0.000000 12 O 2.608442 0.000000 13 O 3.605976 3.306352 0.000000 14 O 8.696848 8.596601 5.591907 0.000000 15 O 8.186441 6.788327 5.471160 4.944738 0.000000 16 O 10.150052 9.172256 6.571231 4.887597 6.008804 17 O 6.986589 8.858542 6.577480 7.758437 10.938537 18 N 3.125711 4.330960 2.383728 6.690854 7.725583 19 N 4.847439 5.887736 3.035520 4.653712 6.887034 20 N 6.575151 8.077300 5.359208 5.568184 8.937291 21 N 4.507191 6.266743 4.613047 7.996672 9.846411 22 C 4.771474 3.644991 2.451098 5.377575 3.421895 23 C 2.486533 2.965113 1.428321 6.746809 6.818087 24 C 3.651934 2.467877 1.450198 6.167384 4.781701 25 C 1.396651 2.368081 2.322440 7.356635 6.888708 26 C 2.428355 1.408711 2.420595 7.402135 5.920716 27 C 4.120024 5.456212 2.984573 5.900575 7.756648 28 C 6.124832 7.848917 5.428860 6.744387 9.734417 29 C 4.826555 6.494890 4.285034 6.821867 9.104894 30 C 6.047222 7.259490 4.399318 4.528022 7.659638 31 C 3.467721 5.025018 3.683275 7.901403 9.101205 32 H 7.749805 7.470063 4.299855 2.999295 5.642464 33 H 7.852023 7.398706 5.426160 3.398678 2.962519 34 H 10.954924 9.500556 7.477798 5.634087 4.667316 35 H 12.350435 11.601408 8.769459 5.059356 7.247100 36 H 0.969856 3.561200 4.009460 8.804903 8.787258 37 H 3.520062 0.968277 3.863852 8.871940 6.500218 38 H 4.842573 5.451666 2.441236 4.057786 5.871338 39 H 5.239055 3.678906 3.377213 6.165321 3.184129 40 H 4.655770 4.052990 2.800332 5.208163 3.756749 41 H 2.683745 2.726405 2.094154 7.549711 7.331084 42 H 4.216234 2.446295 2.081823 6.702874 4.902812 43 H 2.084277 3.294326 2.582953 6.811059 6.695742 44 H 2.921970 2.082016 3.229904 7.570434 5.726558 45 H 6.760877 7.764283 4.824982 3.696800 7.206945 46 H 3.315418 4.738796 4.075318 8.769899 9.543974 16 17 18 19 20 16 O 0.000000 17 O 9.972405 0.000000 18 N 7.967178 4.619355 0.000000 19 N 7.233580 4.091427 2.492453 0.000000 20 N 8.467917 2.316087 4.111022 2.392471 0.000000 21 N 9.300311 3.073143 2.260723 3.576321 3.783206 22 C 6.771515 8.531314 4.672120 4.541602 6.899120 23 C 7.750165 6.036130 1.446025 3.208072 5.271946 24 C 7.025246 7.918110 3.605286 4.251621 6.630629 25 C 8.892055 6.696529 2.505731 3.841011 5.877380 26 C 8.580434 8.070586 3.701557 4.773096 7.027686 27 C 7.815813 3.614441 1.379782 1.371846 2.746734 28 C 9.048875 1.215144 3.625530 2.877441 1.441717 29 C 8.669042 2.396550 2.223066 2.418253 2.434146 30 C 7.631749 3.477629 3.670062 1.391233 1.285801 31 C 8.922527 4.276735 1.404359 3.551399 4.509721 32 H 3.195281 6.943974 5.251946 4.108699 5.305612 33 H 6.887161 9.304559 7.097571 5.474831 7.093629 34 H 2.828634 12.022081 9.419960 8.650250 10.245838 35 H 2.867708 11.119338 10.021111 8.696138 9.436591 36 H 10.489245 6.269937 2.942505 4.623777 6.059193 37 H 9.248556 9.751897 5.201144 6.598359 8.861123 38 H 6.616018 5.098865 2.788736 1.019131 3.300538 39 H 7.277169 9.591052 5.600731 5.624702 7.979861 40 H 7.393118 8.179329 4.665376 4.190671 6.454053 41 H 7.925945 6.613169 2.059537 4.172140 6.108756 42 H 6.783571 8.614106 4.180162 5.086158 7.434174 43 H 8.957401 6.312123 2.693580 3.289336 5.268374 44 H 9.146525 8.641780 4.532530 5.239494 7.461367 45 H 7.377044 4.381088 4.556364 2.085498 2.068280 46 H 9.407701 5.207015 2.162099 4.546133 5.595647 21 22 23 24 25 21 N 0.000000 22 C 6.903192 0.000000 23 C 3.629625 3.578856 0.000000 24 C 5.862852 1.518553 2.303981 0.000000 25 C 4.430853 3.477892 1.539062 2.417107 0.000000 26 C 5.809269 2.571621 2.361298 1.568428 1.533214 27 C 2.267099 5.015809 2.568943 4.303985 3.384298 28 C 2.592645 7.328149 4.993110 6.763513 5.674101 29 C 1.389644 6.392652 3.644094 5.612398 4.416921 30 C 4.083704 5.710363 4.568874 5.591621 5.139979 31 C 1.298064 6.005075 2.522033 4.816722 3.391566 32 H 6.488998 5.096798 5.356093 5.204479 6.491247 33 H 8.919053 3.861077 6.612763 5.231168 6.544151 34 H 11.150450 6.716352 8.836430 7.396057 9.641535 35 H 11.158134 8.720177 9.987044 9.269694 11.028075 36 H 3.900202 5.392847 2.777049 4.328279 1.933526 37 H 7.196901 3.669940 3.789152 2.745811 3.223218 38 H 4.345439 3.623052 3.037690 3.524461 3.635983 39 H 7.851520 1.096838 4.381722 2.134473 4.091528 40 H 6.800587 1.095478 3.751199 2.168935 3.376158 41 H 3.893409 4.153899 1.098880 2.689340 2.165596 42 H 6.377988 2.151936 2.838188 1.096920 3.176097 43 H 4.504148 3.429408 2.139687 2.797080 1.102161 44 H 6.590642 2.598087 3.311254 2.226321 2.189391 45 H 5.173610 5.711648 5.252495 5.877366 5.737195 46 H 2.135276 6.353822 2.776745 5.010125 3.543287 26 27 28 29 30 26 C 0.000000 27 C 4.577082 0.000000 28 C 6.987211 2.480283 0.000000 29 C 5.752653 1.381624 1.474398 0.000000 30 C 6.114855 2.330386 2.384018 2.711434 0.000000 31 C 4.690649 2.197701 3.582218 2.135326 4.452707 32 H 6.603858 4.806476 5.950143 5.653241 4.440847 33 H 6.132981 6.659346 8.155039 7.883406 5.845311 34 H 8.923811 9.387414 10.968297 10.482090 9.190007 35 H 10.807318 9.543739 10.296706 10.287740 8.686104 36 H 3.258733 3.778641 5.498468 4.261708 5.691400 37 H 1.951768 6.282919 8.712774 7.380390 7.970457 38 H 4.263524 2.086167 3.885457 3.329615 2.125942 39 H 2.860427 6.052071 8.393360 7.419533 6.789585 40 H 2.758887 4.807115 6.980691 6.164206 5.254633 41 H 2.673953 3.372234 5.663834 4.235671 5.501585 42 H 2.167443 5.027522 7.488121 6.274158 6.429565 43 H 2.152274 3.116162 5.254311 4.192731 4.476525 44 H 1.099563 5.228313 7.548076 6.420038 6.495364 45 H 6.526745 3.294712 3.386967 3.807688 1.098700 46 H 4.717124 3.229075 4.618890 3.201249 5.522120 31 32 33 34 35 31 C 0.000000 32 H 6.272621 0.000000 33 H 8.483465 5.339506 0.000000 34 H 10.572448 5.113596 6.402241 0.000000 35 H 11.008793 4.776977 7.536749 3.830065 0.000000 36 H 3.044156 7.898602 8.172872 11.470286 12.594199 37 H 5.952101 7.821490 7.441286 9.307279 11.693781 38 H 4.066925 3.614693 4.607337 7.803227 8.149859 39 H 6.878263 5.979289 4.222562 6.832598 9.240972 40 H 6.017182 5.400547 3.382699 7.384079 9.102880 41 H 2.639390 5.827848 7.477697 9.047707 10.353986 42 H 5.254007 5.403515 5.895538 7.076359 9.227370 43 H 3.711008 6.355511 5.906480 9.680135 10.867556 44 H 5.553207 7.185384 5.822855 9.232626 11.224332 45 H 5.471484 4.274262 5.140264 8.769339 8.141405 46 H 1.088604 6.980637 9.190431 10.994516 11.662239 36 37 38 39 40 36 H 0.000000 37 H 4.484332 0.000000 38 H 4.817410 6.056471 0.000000 39 H 5.972062 3.420981 4.714678 0.000000 40 H 5.162276 4.194904 3.316852 1.778916 0.000000 41 H 3.086580 3.538592 4.024395 4.803122 4.532822 42 H 4.969975 2.494711 4.370222 2.405935 3.066163 43 H 2.268419 4.039099 3.106233 4.147137 2.995397 44 H 3.706886 2.296714 4.681285 2.647712 2.506311 45 H 6.486715 8.389237 2.390669 6.759885 5.189288 46 H 2.999511 5.660370 4.946060 7.114581 6.476739 41 42 43 44 45 41 H 0.000000 42 H 2.812194 0.000000 43 H 3.051226 3.771908 0.000000 44 H 3.748571 2.896489 2.387667 0.000000 45 H 6.227339 6.733220 4.986422 6.787924 0.000000 46 H 2.478381 5.281673 4.124643 5.640793 6.521306 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.659383 -0.968401 0.686185 2 15 0 2.105440 1.983999 1.240472 3 15 0 4.900497 -1.087369 -1.343465 4 8 0 2.944511 0.621534 0.872791 5 8 0 4.057567 -1.479669 0.016335 6 8 0 0.885165 1.974003 0.188287 7 8 0 1.601058 -0.929654 -0.531282 8 8 0 1.288091 1.604903 2.598514 9 8 0 6.253440 -1.945384 -1.107007 10 8 0 5.391023 0.400215 -0.963208 11 8 0 -4.997864 2.420441 -0.292886 12 8 0 -3.207577 4.011858 -1.325473 13 8 0 -1.659576 1.143452 -0.770582 14 8 0 2.330692 -1.709487 1.914176 15 8 0 3.005299 3.146373 1.269230 16 8 0 4.158039 -1.303373 -2.600741 17 8 0 -4.760713 -4.517730 0.493227 18 7 0 -3.562212 -0.285135 -0.916447 19 7 0 -2.189933 -1.356847 0.866978 20 7 0 -2.906478 -3.552661 1.490581 21 7 0 -5.015586 -1.987686 -1.232498 22 6 0 -0.301399 2.755350 0.480427 23 6 0 -3.057610 1.063200 -1.051937 24 6 0 -1.360259 2.550715 -0.588658 25 6 0 -3.667738 2.066083 -0.056607 26 6 0 -2.718100 3.255340 -0.242626 27 6 0 -3.223684 -1.288868 -0.032300 28 6 0 -4.012078 -3.563307 0.565334 29 6 0 -4.117027 -2.324606 -0.227417 30 6 0 -2.105781 -2.550311 1.576972 31 6 0 -4.691420 -0.781926 -1.587501 32 1 0 1.464930 -1.804748 -0.955867 33 1 0 1.881984 1.344935 3.335507 34 1 0 5.749570 0.872682 -1.744596 35 1 0 6.104631 -2.906767 -1.235584 36 1 0 -5.561893 1.679430 -0.021969 37 1 0 -2.674848 4.815488 -1.414576 38 1 0 -1.444751 -0.661675 0.858835 39 1 0 -0.005559 3.811523 0.474886 40 1 0 -0.691369 2.509337 1.474143 41 1 0 -3.277091 1.392063 -2.077225 42 1 0 -1.007639 2.964037 -1.541578 43 1 0 -3.514129 1.652927 0.953574 44 1 0 -2.645389 3.859222 0.673386 45 1 0 -1.243159 -2.590917 2.256219 46 1 0 -5.178285 -0.174541 -2.348490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1633959 0.0723809 0.0584464 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4078.1287158565 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.47508226 A.U. after 18 cycles Convg = 0.2955D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012693559 RMS 0.003531583 Step number 7 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.30D-02 RLast= 4.51D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00255 0.00576 0.01002 0.01295 0.01353 Eigenvalues --- 0.01455 0.01898 0.02260 0.02280 0.02357 Eigenvalues --- 0.02367 0.02402 0.02462 0.02567 0.02591 Eigenvalues --- 0.02664 0.02863 0.02909 0.03048 0.03720 Eigenvalues --- 0.04453 0.04837 0.05032 0.05134 0.05195 Eigenvalues --- 0.05310 0.05316 0.05321 0.05397 0.05440 Eigenvalues --- 0.05450 0.05470 0.05523 0.05582 0.05665 Eigenvalues --- 0.05863 0.06023 0.06768 0.07441 0.08298 Eigenvalues --- 0.09087 0.09568 0.11828 0.12942 0.13547 Eigenvalues --- 0.13685 0.13886 0.13997 0.14532 0.14546 Eigenvalues --- 0.14838 0.15161 0.15624 0.15635 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16366 0.16635 0.17441 0.17692 Eigenvalues --- 0.19394 0.20328 0.21402 0.21463 0.21485 Eigenvalues --- 0.21617 0.21907 0.22004 0.22485 0.23197 Eigenvalues --- 0.23654 0.24289 0.24614 0.24891 0.24972 Eigenvalues --- 0.24999 0.25013 0.25289 0.25625 0.27218 Eigenvalues --- 0.27527 0.27962 0.33897 0.34027 0.34206 Eigenvalues --- 0.34248 0.34272 0.34329 0.36918 0.38267 Eigenvalues --- 0.39610 0.39793 0.41364 0.41610 0.43964 Eigenvalues --- 0.44868 0.46208 0.49202 0.50246 0.51098 Eigenvalues --- 0.51499 0.51649 0.54442 0.55696 0.56822 Eigenvalues --- 0.58254 0.60184 0.61546 0.63980 0.67234 Eigenvalues --- 0.70043 0.76943 0.77118 0.77248 0.80396 Eigenvalues --- 0.92712 0.93293 0.93849 0.95288 0.95541 Eigenvalues --- 0.97552 0.97825 0.98493 0.99778 0.99869 Eigenvalues --- 1.00434 1.026561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67713 0.13204 0.19083 Cosine: 0.843 > 0.840 Length: 1.140 GDIIS step was calculated using 3 of the last 7 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.15588385 RMS(Int)= 0.00412155 Iteration 2 RMS(Cart)= 0.01262677 RMS(Int)= 0.00007587 Iteration 3 RMS(Cart)= 0.00005376 RMS(Int)= 0.00007432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007432 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07277 -0.00911 -0.01105 0.00551 -0.00554 3.06724 R2 3.08495 -0.01079 -0.01121 0.00517 -0.00604 3.07892 R3 3.04931 -0.00665 -0.01237 0.00718 -0.00519 3.04412 R4 2.78066 -0.00292 -0.00114 0.00020 -0.00094 2.77973 R5 3.10257 -0.01219 -0.01338 0.00631 -0.00707 3.09550 R6 3.04490 -0.00849 -0.01151 0.00577 -0.00574 3.03917 R7 3.07976 -0.00797 -0.01414 0.00803 -0.00611 3.07365 R8 2.77840 -0.00126 -0.00075 0.00050 -0.00025 2.77815 R9 3.11288 -0.00737 -0.01379 0.00813 -0.00566 3.10722 R10 3.06028 -0.00925 -0.01271 0.00672 -0.00598 3.05430 R11 3.04599 -0.00920 -0.01215 0.00621 -0.00594 3.04005 R12 2.78928 -0.00337 -0.00102 0.00001 -0.00101 2.78827 R13 2.74094 -0.00622 -0.00987 0.00442 -0.00545 2.73549 R14 1.85597 -0.00821 -0.00634 0.00207 -0.00426 1.85171 R15 1.85487 -0.00791 -0.00613 0.00207 -0.00406 1.85081 R16 1.85437 -0.00775 -0.00606 0.00205 -0.00401 1.85036 R17 1.85381 -0.00777 -0.00613 0.00211 -0.00402 1.84979 R18 2.63929 0.00191 0.00218 -0.00022 0.00196 2.64125 R19 1.83276 0.00082 0.00048 0.00010 0.00057 1.83333 R20 2.66208 0.00344 0.00108 0.00188 0.00296 2.66504 R21 1.82978 0.00120 0.00066 0.00018 0.00083 1.83061 R22 2.69914 -0.00842 -0.00167 -0.00465 -0.00627 2.69286 R23 2.74048 -0.00594 -0.00318 -0.00221 -0.00544 2.73504 R24 2.29629 -0.00073 0.00120 -0.00079 0.00041 2.29670 R25 2.73259 -0.00478 -0.00181 -0.00253 -0.00435 2.72824 R26 2.60741 -0.00731 -0.00248 -0.00260 -0.00509 2.60232 R27 2.65385 -0.00385 -0.00335 0.00051 -0.00285 2.65101 R28 2.59241 -0.00132 -0.00105 0.00040 -0.00067 2.59175 R29 2.62905 -0.00592 -0.00496 0.00106 -0.00391 2.62514 R30 1.92588 -0.00526 -0.00467 0.00163 -0.00304 1.92284 R31 2.72445 -0.00304 -0.00908 0.00583 -0.00324 2.72121 R32 2.42981 -0.00080 0.00075 -0.00072 0.00004 2.42985 R33 2.62605 -0.00228 -0.00294 0.00134 -0.00159 2.62446 R34 2.45298 0.00528 0.00237 0.00156 0.00393 2.45691 R35 2.86965 -0.00405 -0.00074 -0.00445 -0.00519 2.86446 R36 2.07272 0.00009 0.00011 0.00014 0.00025 2.07297 R37 2.07015 -0.00065 0.00031 -0.00079 -0.00048 2.06967 R38 2.90841 0.00122 0.00075 0.00141 0.00226 2.91067 R39 2.07658 -0.00080 0.00005 -0.00083 -0.00078 2.07580 R40 2.96390 -0.00062 -0.00119 -0.00116 -0.00245 2.96145 R41 2.07288 0.00020 0.00037 -0.00008 0.00029 2.07317 R42 2.89736 0.00373 0.00309 0.00093 0.00399 2.90135 R43 2.08278 -0.00012 -0.00052 0.00035 -0.00017 2.08261 R44 2.07787 -0.00005 0.00003 -0.00002 0.00001 2.07788 R45 2.61089 -0.00209 0.00022 -0.00193 -0.00171 2.60918 R46 2.78621 -0.00590 -0.00418 0.00000 -0.00418 2.78203 R47 2.07624 -0.00543 -0.00629 0.00236 -0.00392 2.07232 R48 2.05716 -0.00410 -0.00361 0.00044 -0.00317 2.05400 A1 1.77535 0.00003 0.00234 -0.00187 0.00054 1.77590 A2 1.74987 0.00102 0.00612 -0.00460 0.00155 1.75142 A3 2.02178 0.00068 -0.00178 0.00258 0.00077 2.02255 A4 1.83347 0.00194 0.00271 0.00070 0.00350 1.83697 A5 1.95629 -0.00044 -0.00190 0.00136 -0.00053 1.95576 A6 2.08891 -0.00266 -0.00569 0.00093 -0.00476 2.08414 A7 1.80869 -0.00778 -0.00204 -0.01237 -0.01437 1.79432 A8 1.82336 -0.00271 0.00047 -0.00540 -0.00491 1.81845 A9 1.92587 0.00540 0.00275 0.00626 0.00901 1.93489 A10 1.73441 0.00577 0.00694 0.00137 0.00828 1.74269 A11 2.07281 0.00021 -0.00323 0.00424 0.00099 2.07380 A12 2.06525 -0.00221 -0.00430 0.00262 -0.00171 2.06354 A13 1.75259 0.00058 0.00431 -0.00285 0.00153 1.75412 A14 1.75257 0.00178 0.00486 -0.00196 0.00296 1.75553 A15 1.99424 0.00007 0.00013 -0.00031 -0.00022 1.99402 A16 1.77244 0.00119 0.00343 -0.00129 0.00225 1.77469 A17 2.05678 -0.00159 -0.00530 0.00233 -0.00295 2.05383 A18 2.08184 -0.00129 -0.00494 0.00272 -0.00219 2.07964 A19 2.41511 -0.01269 -0.00761 -0.00864 -0.01626 2.39885 A20 2.34957 -0.00596 -0.00181 -0.00420 -0.00601 2.34355 A21 2.07679 0.00454 0.01339 -0.00391 0.00948 2.08628 A22 1.97761 -0.00068 0.00528 -0.00485 0.00044 1.97804 A23 1.96473 -0.00045 0.00629 -0.00530 0.00099 1.96573 A24 1.95331 -0.00031 0.00608 -0.00482 0.00126 1.95457 A25 1.94744 0.00038 0.00599 -0.00359 0.00241 1.94985 A26 1.88888 -0.00071 -0.00191 0.00044 -0.00147 1.88741 A27 1.90210 -0.00052 -0.00288 0.00175 -0.00114 1.90097 A28 1.85590 0.00053 -0.00041 0.00984 0.00917 1.86507 A29 2.28199 -0.01042 -0.00610 -0.00912 -0.01497 2.26701 A30 2.17204 0.00794 0.00625 0.00542 0.01179 2.18382 A31 1.81948 0.00257 0.00096 0.00229 0.00330 1.82278 A32 2.00714 0.00069 0.00221 -0.00182 0.00041 2.00755 A33 2.10825 0.00093 0.00144 0.00017 0.00168 2.10993 A34 2.14719 -0.00172 -0.00223 -0.00222 -0.00434 2.14285 A35 2.12518 0.00107 0.00139 0.00034 0.00172 2.12690 A36 1.83541 -0.00030 0.00053 0.00117 0.00164 1.83705 A37 1.93482 -0.01111 -0.00460 -0.01446 -0.01907 1.91575 A38 1.87240 0.00713 0.00788 0.01307 0.02101 1.89341 A39 1.93152 0.00027 -0.00327 -0.00794 -0.01124 1.92027 A40 1.89049 0.00211 0.00294 0.00465 0.00763 1.89811 A41 1.93921 0.00265 -0.00285 0.00194 -0.00099 1.93822 A42 1.89320 -0.00061 0.00025 0.00386 0.00409 1.89728 A43 1.95572 -0.01022 -0.00795 -0.02430 -0.03220 1.92353 A44 1.79673 0.00059 -0.00075 -0.00000 -0.00093 1.79580 A45 1.94172 0.00344 0.00310 0.00878 0.01195 1.95367 A46 1.99179 0.00723 0.00534 0.00607 0.01133 2.00312 A47 1.87211 0.00132 0.00213 0.00653 0.00860 1.88071 A48 1.90626 -0.00219 -0.00181 0.00340 0.00159 1.90785 A49 1.94228 -0.00513 -0.00471 -0.01376 -0.01842 1.92386 A50 1.85975 0.00417 0.00144 0.00410 0.00524 1.86498 A51 1.89971 -0.00135 -0.00178 -0.00137 -0.00305 1.89666 A52 1.96904 -0.00060 0.00119 -0.00243 -0.00104 1.96799 A53 1.91417 0.00299 0.00141 0.00847 0.00985 1.92402 A54 1.87620 0.00002 0.00245 0.00541 0.00778 1.88398 A55 2.01913 -0.00080 -0.00219 0.00120 -0.00089 2.01824 A56 1.95255 0.00286 0.00128 0.00465 0.00593 1.95848 A57 1.96373 -0.00045 -0.00302 0.00166 -0.00140 1.96233 A58 1.75324 -0.00009 0.00162 -0.00376 -0.00225 1.75099 A59 1.86839 0.00017 0.00280 -0.00299 -0.00020 1.86820 A60 1.89193 -0.00181 0.00014 -0.00167 -0.00146 1.89047 A61 1.95248 0.00016 0.00081 -0.00027 0.00062 1.95310 A62 1.86984 0.00543 0.00688 0.00233 0.00922 1.87906 A63 1.94809 -0.00169 -0.00269 0.00243 -0.00036 1.94773 A64 1.78699 -0.00532 -0.00112 -0.01027 -0.01152 1.77547 A65 1.95334 0.00193 -0.00015 0.00133 0.00129 1.95463 A66 1.94537 -0.00057 -0.00337 0.00362 0.00031 1.94568 A67 2.26657 -0.00328 0.00054 -0.00432 -0.00373 2.26285 A68 1.87151 0.00167 0.00045 0.00062 0.00103 1.87255 A69 2.14440 0.00161 -0.00100 0.00383 0.00281 2.14721 A70 2.11336 -0.00118 -0.00028 -0.00080 -0.00109 2.11228 A71 2.19459 -0.00045 -0.00277 0.00167 -0.00110 2.19349 A72 1.97517 0.00164 0.00306 -0.00080 0.00224 1.97742 A73 1.91610 -0.00084 -0.00080 -0.00036 -0.00118 1.91492 A74 2.26348 0.00351 0.00339 0.00180 0.00522 2.26870 A75 2.10349 -0.00266 -0.00258 -0.00138 -0.00397 2.09952 A76 2.21028 -0.00238 -0.00312 -0.00023 -0.00338 2.20690 A77 1.97654 0.00144 0.00365 -0.00133 0.00233 1.97887 A78 2.09629 0.00095 -0.00052 0.00163 0.00111 2.09740 A79 1.98091 -0.00290 -0.00104 -0.00240 -0.00354 1.97738 A80 2.09009 0.00221 0.00318 0.00051 0.00370 2.09380 A81 2.21151 0.00080 -0.00209 0.00253 0.00045 2.21196 D1 2.94333 0.00187 -0.00727 0.01811 0.01078 2.95411 D2 1.06043 -0.00046 -0.01265 0.01912 0.00653 1.06696 D3 -1.21382 0.00172 -0.00896 0.01989 0.01093 -1.20288 D4 -1.01022 -0.00185 0.00639 -0.01852 -0.01210 -1.02233 D5 0.80722 -0.00020 0.01464 -0.02388 -0.00926 0.79795 D6 3.10225 -0.00245 0.00805 -0.02115 -0.01309 3.08916 D7 2.88741 -0.00002 0.00273 -0.00384 -0.00118 2.88622 D8 1.05106 -0.00090 -0.00273 -0.00051 -0.00319 1.04787 D9 -1.16509 -0.00002 0.00170 -0.00375 -0.00202 -1.16710 D10 -0.92218 -0.00185 0.00140 -0.00627 -0.00490 -0.92708 D11 0.88653 0.00101 0.00838 -0.01049 -0.00209 0.88444 D12 3.12402 -0.00019 0.00508 -0.00702 -0.00194 3.12208 D13 2.78310 -0.00186 -0.00914 0.00832 -0.00083 2.78227 D14 0.90693 0.00118 -0.01125 0.01671 0.00549 0.91242 D15 -1.35744 -0.00095 -0.00922 0.00923 -0.00001 -1.35745 D16 1.03460 0.00429 -0.00414 0.01658 0.01248 1.04707 D17 2.89886 -0.00281 -0.00389 0.00252 -0.00141 2.89745 D18 -1.11503 0.00085 -0.00527 0.01102 0.00576 -1.10927 D19 3.01633 0.00107 0.00230 0.00016 0.00240 3.01873 D20 1.20230 -0.00072 -0.00370 0.00264 -0.00101 1.20129 D21 -1.04785 -0.00045 -0.00115 0.00085 -0.00029 -1.04814 D22 1.27011 -0.00001 -0.00879 0.01396 0.00524 1.27535 D23 3.06804 0.00228 -0.00158 0.01088 0.00927 3.07731 D24 -0.90670 0.00039 -0.00906 0.01518 0.00608 -0.90062 D25 -2.92271 0.00093 -0.00353 0.01009 0.00648 -2.91623 D26 1.56252 -0.00041 -0.01033 0.01388 0.00359 1.56611 D27 -0.73068 0.00167 -0.00257 0.00978 0.00724 -0.72344 D28 -3.08508 0.00236 0.00744 0.00945 0.01680 -3.06828 D29 1.13718 0.00174 0.00181 0.00407 0.00590 1.14308 D30 -0.92518 -0.00192 -0.00132 -0.00394 -0.00519 -0.93037 D31 1.30816 -0.00054 -0.00645 0.01599 0.00956 1.31771 D32 -2.98172 0.00083 -0.00491 0.01522 0.01026 -2.97146 D33 -0.84691 0.00026 -0.00602 0.01772 0.01173 -0.83518 D34 -1.28796 -0.00171 0.00770 -0.02200 -0.01443 -1.30240 D35 3.05013 0.00151 0.00468 -0.01101 -0.00618 3.04395 D36 0.91601 -0.00035 0.00603 -0.01853 -0.01251 0.90350 D37 -2.88149 -0.00292 -0.00583 0.03966 0.03373 -2.84776 D38 -0.73365 0.00066 -0.00406 0.03390 0.02982 -0.70383 D39 1.30598 -0.00000 -0.00519 0.04186 0.03665 1.34263 D40 2.51948 -0.00232 0.01015 -0.07191 -0.06192 2.45756 D41 0.36633 -0.00119 0.01062 -0.06319 -0.05288 0.31345 D42 -1.65220 -0.00273 0.00790 -0.07096 -0.06318 -1.71538 D43 0.62213 -0.00192 0.00145 -0.03450 -0.03310 0.58902 D44 -1.41122 -0.00038 0.00455 -0.02153 -0.01693 -1.42816 D45 2.75796 -0.00313 0.00175 -0.03432 -0.03258 2.72539 D46 -2.69285 -0.00080 0.01517 -0.04678 -0.03166 -2.72451 D47 1.55699 0.00074 0.01827 -0.03381 -0.01549 1.54150 D48 -0.55701 -0.00201 0.01547 -0.04660 -0.03113 -0.58814 D49 -0.16363 0.00015 0.00459 -0.01450 -0.00967 -0.17330 D50 3.01794 0.00019 0.00491 -0.01844 -0.01322 3.00472 D51 3.12527 -0.00151 -0.00736 -0.00456 -0.01197 3.11330 D52 0.02366 -0.00147 -0.00704 -0.00850 -0.01553 0.00814 D53 -3.05426 0.00363 0.00160 0.03252 0.03444 -3.01982 D54 0.12416 0.00083 -0.00747 0.01502 0.00786 0.13202 D55 -0.04792 0.00319 0.01193 0.02182 0.03373 -0.01420 D56 3.13049 0.00039 0.00286 0.00433 0.00714 3.13764 D57 -3.09899 0.00057 -0.00201 0.00787 0.00592 -3.09307 D58 -0.00286 0.00051 -0.00234 0.01224 0.00990 0.00703 D59 -0.16774 -0.00014 0.00620 -0.01188 -0.00571 -0.17345 D60 2.92838 -0.00020 0.00588 -0.00750 -0.00173 2.92665 D61 -0.03071 -0.00069 0.00122 -0.01053 -0.00929 -0.03999 D62 3.09761 0.00013 0.00264 -0.00403 -0.00136 3.09625 D63 -2.95670 -0.00033 -0.00757 0.00938 0.00176 -2.95495 D64 0.17161 0.00049 -0.00615 0.01589 0.00969 0.18129 D65 3.14062 -0.00046 -0.00246 0.00031 -0.00215 3.13847 D66 -0.01163 0.00054 0.00043 0.00610 0.00651 -0.00511 D67 0.03831 0.00015 -0.00030 0.00120 0.00090 0.03921 D68 -3.08918 -0.00072 -0.00181 -0.00569 -0.00752 -3.09670 D69 -0.03324 0.00221 0.00646 0.01868 0.02515 -0.00809 D70 3.12533 0.00193 0.00460 0.01455 0.01919 -3.13867 D71 0.05030 -0.00339 -0.01142 -0.02512 -0.03648 0.01382 D72 -3.13117 -0.00033 -0.00169 -0.00623 -0.00767 -3.13884 D73 0.94729 -0.00485 0.00203 0.11812 0.12019 1.06748 D74 3.03669 -0.00354 0.00137 0.11199 0.11333 -3.13316 D75 -1.15572 -0.00184 0.00631 0.12309 0.12941 -1.02631 D76 2.99719 -0.00129 0.01069 0.12851 0.13922 3.13641 D77 -1.19659 0.00003 0.01003 0.12238 0.13236 -1.06424 D78 0.89418 0.00173 0.01497 0.13348 0.14843 1.04261 D79 -1.20820 0.00085 0.01110 0.13730 0.14845 -1.05975 D80 0.88120 0.00217 0.01044 0.13117 0.14159 1.02279 D81 2.97198 0.00387 0.01538 0.14227 0.15766 3.12964 D82 2.90665 0.00402 -0.00245 0.01504 0.01262 2.91928 D83 0.80168 0.00100 -0.00397 0.01130 0.00736 0.80904 D84 -1.17226 0.00297 -0.00579 0.01567 0.00995 -1.16230 D85 -1.25294 -0.00416 -0.00985 -0.01139 -0.02128 -1.27422 D86 2.92527 -0.00717 -0.01137 -0.01514 -0.02654 2.89873 D87 0.95133 -0.00520 -0.01318 -0.01076 -0.02395 0.92739 D88 0.84200 0.00074 -0.00482 0.00342 -0.00138 0.84063 D89 -1.26296 -0.00227 -0.00634 -0.00032 -0.00664 -1.26960 D90 3.04628 -0.00030 -0.00815 0.00405 -0.00404 3.04224 D91 -1.85198 -0.00167 -0.02002 0.07149 0.05148 -1.80050 D92 0.14474 0.00182 -0.01228 0.06852 0.05618 0.20093 D93 2.23010 -0.00106 -0.01695 0.06741 0.05045 2.28055 D94 2.29481 0.00225 -0.01586 0.08737 0.07152 2.36633 D95 -1.99165 0.00574 -0.00812 0.08440 0.07622 -1.91543 D96 0.09371 0.00286 -0.01279 0.08329 0.07049 0.16420 D97 0.18229 -0.00113 -0.02013 0.07461 0.05445 0.23675 D98 2.17901 0.00235 -0.01239 0.07164 0.05916 2.23817 D99 -2.01881 -0.00052 -0.01707 0.07053 0.05342 -1.96539 D100 -0.64818 -0.00047 0.01386 -0.05216 -0.03834 -0.68652 D101 -2.70462 -0.00041 0.01055 -0.04805 -0.03740 -2.74203 D102 1.48764 0.00068 0.01291 -0.04540 -0.03245 1.45519 D103 1.50383 -0.00008 0.01288 -0.05076 -0.03788 1.46596 D104 -0.55261 -0.00003 0.00956 -0.04664 -0.03694 -0.58955 D105 -2.64354 0.00106 0.01193 -0.04399 -0.03198 -2.67552 D106 -2.82350 -0.00054 0.01675 -0.05625 -0.03955 -2.86305 D107 1.40324 -0.00048 0.01344 -0.05213 -0.03862 1.36462 D108 -0.68769 0.00060 0.01580 -0.04949 -0.03366 -0.72134 D109 0.00460 -0.00029 0.00070 -0.00575 -0.00504 -0.00044 D110 3.13103 0.00003 0.00238 -0.00204 0.00034 3.13137 D111 -3.10046 -0.00012 0.00095 -0.00913 -0.00812 -3.10858 D112 0.02597 0.00019 0.00263 -0.00542 -0.00274 0.02324 D113 -0.04837 0.00069 0.00350 0.00664 0.01013 -0.03824 D114 3.11176 0.00036 0.00146 0.00213 0.00360 3.11537 D115 3.10446 -0.00036 0.00046 0.00056 0.00099 3.10545 D116 -0.01859 -0.00069 -0.00158 -0.00396 -0.00554 -0.02413 Item Value Threshold Converged? Maximum Force 0.012694 0.002500 NO RMS Force 0.003532 0.001667 NO Maximum Displacement 0.728173 0.010000 NO RMS Displacement 0.153765 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.038873 0.000000 3 P 3.016407 4.889746 0.000000 4 O 1.623112 1.638069 3.408595 0.000000 5 O 1.629292 4.152078 1.644272 2.523150 0.000000 6 O 3.431504 1.608258 5.248084 2.537260 4.659933 7 O 1.610876 3.431077 3.390035 2.483710 2.574932 8 O 3.456293 1.626506 5.965964 2.575853 4.855418 9 O 4.126744 6.172427 1.616264 4.623762 2.506968 10 O 3.463848 4.267311 1.608725 3.061640 2.502679 11 O 8.412767 7.257399 10.535072 8.215282 9.848439 12 O 7.842832 6.239942 9.408997 7.301709 9.069893 13 O 4.954759 4.341644 6.940445 4.895436 6.293720 14 O 1.470969 3.738723 4.187627 2.623505 2.572617 15 O 4.168747 1.470136 5.349082 2.561185 4.920402 16 O 3.616668 5.459289 1.475488 4.150603 2.621734 17 O 8.098709 9.245694 10.485660 9.103940 9.289658 18 N 6.386238 6.403518 8.538583 6.758579 7.734996 19 N 4.780021 5.231410 7.444421 5.357973 6.267929 20 N 6.063580 7.184026 8.699855 7.015186 7.360706 21 N 7.879732 8.406463 10.025686 8.559280 9.139272 22 C 4.714634 2.641429 6.684462 3.887555 6.055961 23 C 6.252837 5.706362 8.244818 6.298645 7.594192 24 C 5.398356 3.943725 7.190858 4.887769 6.688397 25 C 7.040242 5.890538 9.205733 6.819553 8.487370 26 C 6.859788 5.204779 8.756692 6.324291 8.214914 27 C 5.846186 6.227577 8.263912 6.418254 7.246964 28 C 7.037754 8.050539 9.503367 7.963332 8.305544 29 C 6.867244 7.540862 9.226078 7.616394 8.183132 30 C 4.983980 5.903801 7.743679 5.804809 6.394874 31 C 7.604981 7.797809 9.636655 8.091614 8.878007 32 H 2.192144 4.407279 3.516554 3.374283 2.785830 33 H 3.582940 2.197853 6.060015 2.772489 4.849022 34 H 4.328337 4.845501 2.170622 3.836372 3.386907 35 H 4.392528 6.780389 2.180874 5.178826 2.791735 36 H 8.661197 7.733940 10.917250 8.606354 10.131058 37 H 8.021825 6.172952 9.396061 7.312194 9.170271 38 H 4.049115 4.236144 6.721200 4.442018 5.590564 39 H 5.456133 2.920810 7.168508 4.373041 6.680461 40 H 4.836506 2.852405 7.178287 4.119860 6.322087 41 H 6.866235 6.360186 8.538015 6.905039 8.074512 42 H 5.620521 4.232530 6.961447 5.057932 6.711997 43 H 6.739050 5.580649 9.165612 6.535811 8.277123 44 H 7.194296 5.159982 9.190059 6.480009 8.589455 45 H 4.397972 5.416982 7.273982 5.220600 5.808027 46 H 8.354425 8.381163 10.201086 8.747505 9.576207 6 7 8 9 10 6 O 0.000000 7 O 3.030670 0.000000 8 O 2.475252 4.013602 0.000000 9 O 6.740777 4.787484 7.116170 0.000000 10 O 4.888125 4.022099 5.558865 2.500659 0.000000 11 O 5.910284 7.389852 6.957439 12.075492 10.580855 12 O 4.788295 6.774160 6.505586 11.015584 9.197127 13 O 2.862556 3.815775 4.445460 8.476158 7.099278 14 O 4.271613 2.661960 3.496922 4.954449 4.699400 15 O 2.650905 4.664496 2.658777 6.513744 4.302946 16 O 5.381585 3.297259 6.594937 2.646638 2.660413 17 O 8.484745 7.428516 8.444417 11.465506 11.376250 18 N 5.088477 5.211928 6.120429 9.964153 9.003137 19 N 4.436372 4.109005 4.547272 8.690722 7.947235 20 N 6.656273 5.657785 6.286480 9.672182 9.461787 21 N 7.210804 6.755680 7.951960 11.309810 10.731701 22 C 1.447557 4.204871 2.905998 8.185349 6.307185 23 C 4.242568 5.056400 5.639622 9.768498 8.484440 24 C 2.424265 4.451847 4.252740 8.766045 7.028333 25 C 4.547574 6.069859 5.624151 10.736307 9.233742 26 C 3.834254 5.947817 5.245674 10.328339 8.553414 27 C 5.167144 4.889340 5.700885 9.572769 8.825649 28 C 7.274294 6.348717 7.276444 10.559181 10.310725 29 C 6.526238 5.928106 6.943488 10.445120 9.934649 30 C 5.412358 4.624925 5.019075 8.799347 8.374551 31 C 6.460541 6.367452 7.505242 11.028109 10.211886 32 H 3.942358 0.979880 4.897317 4.783004 4.482408 33 H 3.361427 4.480138 0.979406 7.027540 5.626178 34 H 5.326485 4.658189 6.263989 2.932664 0.978865 35 H 7.254341 4.964839 7.605797 0.979169 3.389820 36 H 6.441966 7.660089 7.280949 12.417918 11.065430 37 H 4.799787 7.022780 6.599933 11.001218 9.036704 38 H 3.425891 3.394987 3.666986 8.032686 7.091503 39 H 2.075007 5.063315 3.357779 8.652579 6.562445 40 H 2.092999 4.521030 2.466390 8.602042 6.861635 41 H 4.803207 5.524024 6.504091 10.090318 8.795724 42 H 2.673950 4.550437 4.896880 8.570076 6.755202 43 H 4.445760 5.970632 5.028545 10.634949 9.186834 44 H 4.026253 6.493206 5.060412 10.728692 8.835065 45 H 5.223018 4.392430 4.419398 8.229906 7.847134 46 H 6.941986 7.025423 8.215313 11.639300 10.730796 11 12 13 14 15 11 O 0.000000 12 O 2.645445 0.000000 13 O 3.605268 3.281887 0.000000 14 O 8.668235 8.508026 5.473659 0.000000 15 O 8.141324 6.797141 5.481884 4.936590 0.000000 16 O 10.134054 8.960299 6.574574 4.872915 6.036948 17 O 7.022898 8.858968 6.507066 7.459444 10.693141 18 N 3.146845 4.326429 2.352959 6.526709 7.668225 19 N 4.877396 5.837701 2.937652 4.477419 6.654066 20 N 6.612848 8.043756 5.265323 5.294325 8.630184 21 N 4.525906 6.286671 4.580991 7.761742 9.751011 22 C 4.728878 3.668641 2.430961 5.322673 3.426719 23 C 2.487732 2.947892 1.425002 6.635883 6.813582 24 C 3.655404 2.468557 1.447322 6.066865 4.778405 25 C 1.397688 2.379073 2.320007 7.328835 6.839097 26 C 2.435830 1.410276 2.421983 7.379212 5.901621 27 C 4.151523 5.436359 2.915934 5.705437 7.604498 28 C 6.158873 7.836950 5.352554 6.465949 9.493641 29 C 4.858821 6.493853 4.227044 6.580740 8.941779 30 C 6.084184 7.210654 4.298321 4.292325 7.346707 31 C 3.493794 5.051404 3.665422 7.698746 9.059102 32 H 7.733021 7.269717 4.228382 2.991920 5.634004 33 H 7.844196 7.474853 5.365604 3.370088 2.955568 34 H 10.924016 9.344782 7.498123 5.628083 4.704048 35 H 12.333385 11.422081 8.734566 5.059756 7.268703 36 H 0.970158 3.596368 4.006385 8.775924 8.717393 37 H 3.551217 0.968718 3.845662 8.789013 6.527192 38 H 4.868078 5.382582 2.338296 3.938303 5.654071 39 H 5.139427 3.696715 3.369918 6.134892 3.216015 40 H 4.606043 4.134433 2.708824 5.139799 3.760225 41 H 2.685390 2.705797 2.099242 7.400795 7.375091 42 H 4.262595 2.461147 2.077238 6.507477 4.888869 43 H 2.084156 3.307245 2.575728 6.833510 6.593311 44 H 2.915250 2.083134 3.248350 7.637735 5.692083 45 H 6.795576 7.699616 4.719366 3.482174 6.833004 46 H 3.335747 4.789076 4.081417 8.577546 9.558484 16 17 18 19 20 16 O 0.000000 17 O 10.183134 0.000000 18 N 8.047574 4.614901 0.000000 19 N 7.328344 4.087685 2.487519 0.000000 20 N 8.633495 2.314032 4.103599 2.388593 0.000000 21 N 9.461920 3.074686 2.258531 3.574867 3.782041 22 C 6.731820 8.330480 4.589511 4.323261 6.657704 23 C 7.765272 6.024384 1.443725 3.184080 5.249722 24 C 6.926552 7.836839 3.583104 4.129127 6.509542 25 C 8.882946 6.692914 2.513986 3.841892 5.874430 26 C 8.477088 8.048280 3.701594 4.731530 6.987314 27 C 7.928002 3.609586 1.377089 1.371493 2.741475 28 C 9.235114 1.215359 3.619593 2.873533 1.440002 29 C 8.827920 2.394053 2.221015 2.418996 2.432667 30 C 7.755984 3.476786 3.664451 1.389165 1.285821 31 C 9.022888 4.280047 1.402852 3.549549 4.508688 32 H 3.174822 7.086633 5.255522 4.231920 5.484189 33 H 6.873497 8.830178 6.921851 5.125379 6.588451 34 H 2.822331 12.074641 9.469165 8.621036 10.229327 35 H 2.859599 11.194718 10.026691 8.726310 9.499936 36 H 10.523165 6.322924 2.972014 4.679409 6.123303 37 H 8.983007 9.742822 5.196613 6.534303 8.811471 38 H 6.667208 5.093095 2.783922 1.017521 3.294200 39 H 7.270555 9.368949 5.515348 5.388048 7.709297 40 H 7.343772 7.829177 4.479122 3.854652 6.077125 41 H 7.892674 6.621565 2.063563 4.144258 6.092885 42 H 6.557450 8.565519 4.191459 4.958285 7.316949 43 H 8.997089 6.286306 2.694976 3.303944 5.261521 44 H 9.062423 8.622876 4.540497 5.223817 7.437741 45 H 7.484416 4.378156 4.549568 2.083614 2.067202 46 H 9.486567 5.209704 2.161625 4.542664 5.592979 21 22 23 24 25 21 N 0.000000 22 C 6.794598 0.000000 23 C 3.628957 3.546331 0.000000 24 C 5.840868 1.515808 2.306897 0.000000 25 C 4.427390 3.422348 1.540260 2.406485 0.000000 26 C 5.808961 2.567376 2.361624 1.567133 1.535328 27 C 2.264732 4.858427 2.555539 4.230854 3.389145 28 C 2.593041 7.124332 4.977582 6.673880 5.669720 29 C 1.388805 6.235342 3.636012 5.552028 4.418022 30 C 4.084376 5.459852 4.544512 5.456467 5.139848 31 C 1.300142 5.939153 2.526434 4.818558 3.400939 32 H 6.537652 5.024271 5.306225 5.070152 6.481408 33 H 8.632370 3.877762 6.544186 5.230955 6.529039 34 H 11.246683 6.694944 8.858868 7.328245 9.613846 35 H 11.200622 8.680141 9.962405 9.170401 11.015941 36 H 3.921254 5.325904 2.781342 4.323845 1.933677 37 H 7.217116 3.721647 3.777555 2.752915 3.231925 38 H 4.342781 3.405939 3.012303 3.387932 3.640692 39 H 7.740324 1.096969 4.345034 2.137804 3.981176 40 H 6.557728 1.095224 3.652183 2.165612 3.307563 41 H 3.918926 4.165291 1.098468 2.721035 2.167513 42 H 6.410179 2.156792 2.870662 1.097072 3.194877 43 H 4.474540 3.325243 2.140514 2.762702 1.102069 44 H 6.586184 2.600383 3.318905 2.226102 2.191483 45 H 5.172437 5.437978 5.224961 5.723106 5.735814 46 H 2.135951 6.335793 2.790149 5.048678 3.557018 26 27 28 29 30 26 C 0.000000 27 C 4.557708 0.000000 28 C 6.959594 2.474760 0.000000 29 C 5.738971 1.380720 1.472189 0.000000 30 C 6.068900 2.328645 2.383648 2.713527 0.000000 31 C 4.705405 2.197201 3.583489 2.137602 4.452448 32 H 6.516007 4.880112 6.091320 5.744633 4.616979 33 H 6.201882 6.370142 7.705748 7.537106 5.366316 34 H 8.831801 9.412169 11.003622 10.537782 9.141194 35 H 10.728937 9.570999 10.362155 10.334483 8.731962 36 H 3.263818 3.829300 5.552410 4.309398 5.757182 37 H 1.952721 6.255908 8.690289 7.373318 7.903421 38 H 4.217583 2.085484 3.879633 3.328835 2.120272 39 H 2.799104 5.883419 8.168942 7.250600 6.510470 40 H 2.814517 4.527740 6.632731 5.870311 4.880034 41 H 2.678405 3.364288 5.663741 4.243559 5.475852 42 H 2.172291 4.973958 7.423692 6.247490 6.284269 43 H 2.152964 3.118209 5.233602 4.176783 4.484654 44 H 1.099566 5.223912 7.528290 6.412376 6.473281 45 H 6.471422 3.292183 3.384721 3.807889 1.096623 46 H 4.750519 3.227480 4.618907 3.201657 5.519921 31 32 33 34 35 31 C 0.000000 32 H 6.261587 0.000000 33 H 8.285246 5.320089 0.000000 34 H 10.650414 5.085189 6.400029 0.000000 35 H 11.012099 4.773285 7.515283 3.826129 0.000000 36 H 3.071376 7.928516 8.117638 11.466429 12.614676 37 H 5.980873 7.589423 7.559049 9.108784 11.477579 38 H 4.062410 3.714674 4.328683 7.748492 8.162198 39 H 6.815792 5.926827 4.255703 6.850219 9.237670 40 H 5.837873 5.317024 3.400407 7.361881 9.053627 41 H 2.664639 5.697338 7.433654 9.066445 10.278774 42 H 5.309234 5.134360 5.861426 6.917582 9.005907 43 H 3.700978 6.425281 5.864382 9.661769 10.907915 44 H 5.565646 7.158706 5.969196 9.132943 11.189043 45 H 5.469015 4.482369 4.602136 8.676496 8.190279 46 H 1.086928 6.930090 9.048930 11.087988 11.648494 36 37 38 39 40 36 H 0.000000 37 H 4.514597 0.000000 38 H 4.868311 5.971816 0.000000 39 H 5.844119 3.483805 4.485795 0.000000 40 H 5.062557 4.328205 3.006355 1.781429 0.000000 41 H 3.092927 3.528695 3.983913 4.834162 4.483194 42 H 5.012030 2.502190 4.208187 2.472708 3.073539 43 H 2.263389 4.047856 3.142078 3.962382 2.863157 44 H 3.699327 2.293093 4.671315 2.527059 2.638104 45 H 6.552076 8.301948 2.385914 6.448634 4.807318 46 H 3.007951 5.718076 4.939933 7.109392 6.355131 41 42 43 44 45 41 H 0.000000 42 H 2.889232 0.000000 43 H 3.052214 3.758695 0.000000 44 H 3.753004 2.883572 2.398285 0.000000 45 H 6.192706 6.550719 5.001610 6.761536 0.000000 46 H 2.519608 5.387512 4.116403 5.664712 6.516773 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.611247 -1.032042 0.529461 2 15 0 2.008206 1.796322 1.462975 3 15 0 4.954598 -0.892972 -1.364759 4 8 0 2.885609 0.510934 0.951887 5 8 0 4.044279 -1.458716 -0.117810 6 8 0 0.861568 1.913884 0.341417 7 8 0 1.625998 -0.817340 -0.726768 8 8 0 1.128511 1.212076 2.700035 9 8 0 6.295024 -1.775975 -1.175346 10 8 0 5.415458 0.529950 -0.772395 11 8 0 -4.975940 2.485363 -0.385476 12 8 0 -3.072098 4.016213 -1.400496 13 8 0 -1.658929 1.123836 -0.761829 14 8 0 2.206763 -1.933867 1.618890 15 8 0 2.876040 2.956228 1.713540 16 8 0 4.281759 -0.941433 -2.677011 17 8 0 -4.719282 -4.474750 0.515658 18 7 0 -3.550917 -0.260972 -0.959572 19 7 0 -2.152491 -1.307243 0.811718 20 7 0 -2.849345 -3.496543 1.464969 21 7 0 -5.013142 -1.960872 -1.230125 22 6 0 -0.362635 2.624545 0.644254 23 6 0 -3.044826 1.084734 -1.091057 24 6 0 -1.323210 2.511253 -0.522852 25 6 0 -3.659259 2.103716 -0.113025 26 6 0 -2.672243 3.268750 -0.273423 27 6 0 -3.199647 -1.253874 -0.072370 28 6 0 -3.973275 -3.516555 0.564976 29 6 0 -4.095498 -2.290846 -0.241273 30 6 0 -2.048028 -2.492921 1.527981 31 6 0 -4.677765 -0.767998 -1.623751 32 1 0 1.515552 -1.621746 -1.275310 33 1 0 1.685077 0.862420 3.426129 34 1 0 5.806144 1.101140 -1.464698 35 1 0 6.160493 -2.708478 -1.442014 36 1 0 -5.562042 1.759499 -0.119370 37 1 0 -2.515151 4.806000 -1.467284 38 1 0 -1.408272 -0.613967 0.782463 39 1 0 -0.120760 3.683048 0.800484 40 1 0 -0.809726 2.227270 1.561749 41 1 0 -3.231011 1.413381 -2.122541 42 1 0 -0.866946 2.923694 -1.431303 43 1 0 -3.543047 1.688486 0.901192 44 1 0 -2.633592 3.891272 0.632125 45 1 0 -1.176628 -2.524277 2.193009 46 1 0 -5.169354 -0.174005 -2.389861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1672520 0.0725100 0.0596564 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4098.5464066773 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.47927306 A.U. after 13 cycles Convg = 0.2650D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011490743 RMS 0.002449212 Step number 8 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00251 0.00618 0.00975 0.01317 0.01353 Eigenvalues --- 0.01603 0.01905 0.02272 0.02292 0.02354 Eigenvalues --- 0.02380 0.02432 0.02560 0.02573 0.02634 Eigenvalues --- 0.02666 0.02864 0.02931 0.03069 0.03747 Eigenvalues --- 0.04416 0.04743 0.05121 0.05168 0.05251 Eigenvalues --- 0.05316 0.05320 0.05368 0.05397 0.05441 Eigenvalues --- 0.05449 0.05470 0.05523 0.05639 0.05704 Eigenvalues --- 0.05833 0.06039 0.06861 0.07446 0.08346 Eigenvalues --- 0.09557 0.09600 0.11728 0.12875 0.13569 Eigenvalues --- 0.13706 0.13850 0.13974 0.14421 0.14569 Eigenvalues --- 0.14761 0.14889 0.15591 0.15639 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16008 0.16480 0.16661 0.17209 0.17775 Eigenvalues --- 0.19648 0.20238 0.21415 0.21467 0.21473 Eigenvalues --- 0.21630 0.21823 0.21979 0.22373 0.23193 Eigenvalues --- 0.23681 0.24280 0.24616 0.24944 0.24995 Eigenvalues --- 0.25009 0.25097 0.25521 0.25759 0.27249 Eigenvalues --- 0.27468 0.27947 0.33896 0.34031 0.34195 Eigenvalues --- 0.34249 0.34273 0.34319 0.35982 0.37609 Eigenvalues --- 0.38405 0.39880 0.40376 0.41635 0.42066 Eigenvalues --- 0.44192 0.45836 0.49175 0.50173 0.51098 Eigenvalues --- 0.51499 0.51644 0.54223 0.55712 0.56666 Eigenvalues --- 0.57118 0.60169 0.61389 0.63310 0.66511 Eigenvalues --- 0.67989 0.76943 0.77116 0.77246 0.80070 Eigenvalues --- 0.92633 0.93252 0.93819 0.95279 0.95542 Eigenvalues --- 0.97326 0.97815 0.98474 0.99780 0.99870 Eigenvalues --- 1.00437 1.024861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.915 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.97412 -0.97412 Cosine: 0.915 > 0.500 Length: 1.093 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.16446991 RMS(Int)= 0.00445316 Iteration 2 RMS(Cart)= 0.01002503 RMS(Int)= 0.00029906 Iteration 3 RMS(Cart)= 0.00005296 RMS(Int)= 0.00029886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029886 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06724 -0.00678 -0.00539 -0.01444 -0.01984 3.04740 R2 3.07892 -0.00840 -0.00588 -0.01514 -0.02102 3.05789 R3 3.04412 -0.00520 -0.00506 -0.01409 -0.01915 3.02497 R4 2.77973 -0.00194 -0.00091 -0.00096 -0.00187 2.77786 R5 3.09550 -0.00919 -0.00689 -0.01608 -0.02297 3.07253 R6 3.03917 -0.00649 -0.00559 -0.01296 -0.01855 3.02062 R7 3.07365 -0.00602 -0.00595 -0.01568 -0.02163 3.05202 R8 2.77815 -0.00131 -0.00024 -0.00090 -0.00114 2.77701 R9 3.10722 -0.00566 -0.00551 -0.01467 -0.02018 3.08704 R10 3.05430 -0.00731 -0.00583 -0.01547 -0.02130 3.03300 R11 3.04005 -0.00729 -0.00579 -0.01542 -0.02121 3.01884 R12 2.78827 -0.00238 -0.00099 -0.00132 -0.00230 2.78597 R13 2.73549 -0.00440 -0.00531 -0.00974 -0.01505 2.72044 R14 1.85171 -0.00626 -0.00415 -0.00957 -0.01373 1.83798 R15 1.85081 -0.00604 -0.00396 -0.00926 -0.01322 1.83759 R16 1.85036 -0.00591 -0.00391 -0.00914 -0.01305 1.83731 R17 1.84979 -0.00595 -0.00392 -0.00931 -0.01323 1.83656 R18 2.64125 0.00140 0.00191 0.00451 0.00642 2.64766 R19 1.83333 0.00048 0.00056 0.00062 0.00117 1.83451 R20 2.66504 0.00178 0.00288 0.00248 0.00536 2.67040 R21 1.83061 0.00074 0.00081 0.00096 0.00177 1.83238 R22 2.69286 -0.00471 -0.00611 0.00051 -0.00546 2.68740 R23 2.73504 -0.00307 -0.00529 -0.00027 -0.00586 2.72918 R24 2.29670 -0.00014 0.00040 0.00246 0.00285 2.29955 R25 2.72824 -0.00167 -0.00423 0.00298 -0.00126 2.72699 R26 2.60232 -0.00385 -0.00496 -0.00226 -0.00720 2.59512 R27 2.65101 -0.00306 -0.00277 -0.00676 -0.00955 2.64145 R28 2.59175 -0.00102 -0.00065 -0.00236 -0.00302 2.58872 R29 2.62514 -0.00431 -0.00381 -0.00747 -0.01127 2.61388 R30 1.92284 -0.00427 -0.00296 -0.00792 -0.01088 1.91196 R31 2.72121 -0.00281 -0.00316 -0.01160 -0.01474 2.70647 R32 2.42985 -0.00034 0.00004 0.00143 0.00149 2.43134 R33 2.62446 -0.00221 -0.00154 -0.00685 -0.00840 2.61607 R34 2.45691 0.00338 0.00383 0.00381 0.00761 2.46452 R35 2.86446 -0.00233 -0.00505 0.00022 -0.00483 2.85963 R36 2.07297 -0.00009 0.00024 -0.00052 -0.00027 2.07270 R37 2.06967 -0.00040 -0.00047 -0.00005 -0.00051 2.06916 R38 2.91067 0.00065 0.00220 0.00156 0.00419 2.91486 R39 2.07580 -0.00055 -0.00076 -0.00117 -0.00193 2.07388 R40 2.96145 -0.00070 -0.00238 -0.00645 -0.00919 2.95226 R41 2.07317 -0.00013 0.00028 -0.00091 -0.00063 2.07254 R42 2.90135 0.00207 0.00389 -0.00141 0.00256 2.90391 R43 2.08261 -0.00013 -0.00017 -0.00074 -0.00091 2.08170 R44 2.07788 -0.00030 0.00001 -0.00138 -0.00138 2.07650 R45 2.60918 -0.00058 -0.00166 0.00381 0.00215 2.61133 R46 2.78203 -0.00424 -0.00407 -0.00783 -0.01191 2.77012 R47 2.07232 -0.00421 -0.00382 -0.00991 -0.01373 2.05859 R48 2.05400 -0.00301 -0.00308 -0.00620 -0.00929 2.04471 A1 1.77590 0.00004 0.00053 0.00107 0.00155 1.77745 A2 1.75142 0.00103 0.00151 0.00585 0.00733 1.75875 A3 2.02255 0.00021 0.00075 -0.00363 -0.00288 2.01967 A4 1.83697 0.00157 0.00341 0.00752 0.01091 1.84788 A5 1.95576 -0.00030 -0.00051 -0.00193 -0.00243 1.95333 A6 2.08414 -0.00207 -0.00464 -0.00658 -0.01121 2.07294 A7 1.79432 -0.00495 -0.01400 -0.00072 -0.01470 1.77962 A8 1.81845 -0.00150 -0.00478 0.00470 -0.00003 1.81843 A9 1.93489 0.00393 0.00878 0.00510 0.01388 1.94876 A10 1.74269 0.00316 0.00806 0.00363 0.01168 1.75437 A11 2.07380 0.00026 0.00096 -0.00440 -0.00340 2.07039 A12 2.06354 -0.00173 -0.00167 -0.00694 -0.00862 2.05492 A13 1.75412 0.00050 0.00149 0.00546 0.00690 1.76102 A14 1.75553 0.00135 0.00289 0.00538 0.00822 1.76376 A15 1.99402 0.00011 -0.00022 -0.00042 -0.00062 1.99340 A16 1.77469 0.00095 0.00219 0.00654 0.00869 1.78338 A17 2.05383 -0.00127 -0.00287 -0.00674 -0.00961 2.04422 A18 2.07964 -0.00106 -0.00214 -0.00668 -0.00882 2.07082 A19 2.39885 -0.01149 -0.01584 -0.02781 -0.04365 2.35520 A20 2.34355 -0.00490 -0.00586 -0.01511 -0.02097 2.32259 A21 2.08628 0.00267 0.00924 0.00478 0.01402 2.10030 A22 1.97804 -0.00040 0.00042 0.00612 0.00655 1.98459 A23 1.96573 -0.00016 0.00097 0.00839 0.00935 1.97508 A24 1.95457 -0.00020 0.00123 0.00665 0.00788 1.96246 A25 1.94985 0.00029 0.00235 0.00759 0.00993 1.95978 A26 1.88741 -0.00037 -0.00143 -0.00164 -0.00308 1.88433 A27 1.90097 -0.00060 -0.00111 -0.00580 -0.00691 1.89406 A28 1.86507 0.00135 0.00894 0.01414 0.02064 1.88571 A29 2.26701 -0.00566 -0.01459 -0.00043 -0.01496 2.25205 A30 2.18382 0.00441 0.01148 -0.00208 0.00944 2.19326 A31 1.82278 0.00129 0.00321 0.00008 0.00307 1.82585 A32 2.00755 0.00083 0.00040 0.00560 0.00584 2.01339 A33 2.10993 0.00023 0.00163 -0.00146 0.00009 2.11002 A34 2.14285 -0.00117 -0.00423 -0.00654 -0.01083 2.13202 A35 2.12690 0.00051 0.00168 -0.00056 0.00111 2.12801 A36 1.83705 -0.00027 0.00160 -0.00111 0.00019 1.83724 A37 1.91575 -0.00689 -0.01857 -0.00080 -0.01966 1.89609 A38 1.89341 0.00434 0.02046 -0.00289 0.01776 1.91117 A39 1.92027 -0.00005 -0.01095 -0.00123 -0.01275 1.90752 A40 1.89811 0.00244 0.00743 0.01067 0.01824 1.91636 A41 1.93822 0.00074 -0.00097 -0.00832 -0.00981 1.92841 A42 1.89728 -0.00038 0.00398 0.00286 0.00692 1.90420 A43 1.92353 -0.00521 -0.03136 0.00893 -0.02205 1.90148 A44 1.79580 -0.00021 -0.00091 0.00968 0.00794 1.80374 A45 1.95367 0.00190 0.01164 -0.00733 0.00455 1.95821 A46 2.00312 0.00455 0.01104 0.00277 0.01419 2.01731 A47 1.88071 0.00060 0.00837 -0.00591 0.00222 1.88293 A48 1.90785 -0.00156 0.00155 -0.00799 -0.00653 1.90132 A49 1.92386 -0.00235 -0.01795 0.00609 -0.01147 1.91239 A50 1.86498 0.00149 0.00510 -0.00084 0.00270 1.86768 A51 1.89666 -0.00101 -0.00297 -0.00326 -0.00595 1.89071 A52 1.96799 -0.00006 -0.00102 0.00110 0.00098 1.96897 A53 1.92402 0.00093 0.00959 -0.01726 -0.00816 1.91586 A54 1.88398 0.00102 0.00758 0.01469 0.02222 1.90620 A55 2.01824 -0.00073 -0.00087 -0.00659 -0.00695 2.01130 A56 1.95848 0.00179 0.00578 0.00028 0.00639 1.96487 A57 1.96233 -0.00019 -0.00136 -0.00330 -0.00485 1.95748 A58 1.75099 0.00017 -0.00219 0.00537 0.00220 1.75319 A59 1.86820 0.00026 -0.00019 0.00676 0.00659 1.87479 A60 1.89047 -0.00137 -0.00142 -0.00126 -0.00247 1.88800 A61 1.95310 0.00002 0.00060 -0.00197 -0.00112 1.95198 A62 1.87906 0.00278 0.00898 -0.00156 0.00767 1.88673 A63 1.94773 -0.00084 -0.00035 -0.00420 -0.00484 1.94288 A64 1.77547 -0.00248 -0.01123 0.00743 -0.00511 1.77036 A65 1.95463 0.00101 0.00126 0.00223 0.00399 1.95861 A66 1.94568 -0.00053 0.00030 -0.00110 -0.00027 1.94541 A67 2.26285 -0.00110 -0.00363 0.00592 0.00238 2.26523 A68 1.87255 0.00078 0.00101 -0.00058 0.00031 1.87285 A69 2.14721 0.00031 0.00274 -0.00510 -0.00240 2.14481 A70 2.11228 -0.00091 -0.00106 -0.00178 -0.00287 2.10941 A71 2.19349 -0.00041 -0.00108 -0.00389 -0.00500 2.18849 A72 1.97742 0.00133 0.00219 0.00568 0.00779 1.98521 A73 1.91492 -0.00047 -0.00115 0.00004 -0.00124 1.91368 A74 2.26870 0.00202 0.00508 0.00211 0.00731 2.27601 A75 2.09952 -0.00155 -0.00387 -0.00219 -0.00606 2.09346 A76 2.20690 -0.00144 -0.00329 -0.00361 -0.00692 2.19998 A77 1.97887 0.00094 0.00227 0.00472 0.00699 1.98586 A78 2.09740 0.00050 0.00108 -0.00113 -0.00005 2.09735 A79 1.97738 -0.00132 -0.00344 0.00149 -0.00233 1.97504 A80 2.09380 0.00135 0.00361 0.00551 0.00905 2.10285 A81 2.21196 -0.00001 0.00044 -0.00708 -0.00669 2.20527 D1 2.95411 0.00180 0.01051 0.03048 0.04099 2.99511 D2 1.06696 -0.00015 0.00636 0.02065 0.02699 1.09395 D3 -1.20288 0.00156 0.01065 0.02685 0.03750 -1.16538 D4 -1.02233 -0.00202 -0.01179 -0.03004 -0.04184 -1.06417 D5 0.79795 -0.00046 -0.00902 -0.02126 -0.03027 0.76769 D6 3.08916 -0.00213 -0.01275 -0.02532 -0.03808 3.05108 D7 2.88622 0.00018 -0.00115 0.00150 0.00038 2.88661 D8 1.04787 -0.00062 -0.00311 -0.00358 -0.00674 1.04113 D9 -1.16710 -0.00005 -0.00196 -0.00272 -0.00467 -1.17178 D10 -0.92708 -0.00126 -0.00477 -0.00726 -0.01209 -0.93917 D11 0.88444 0.00012 -0.00203 -0.00220 -0.00422 0.88022 D12 3.12208 -0.00061 -0.00189 -0.00441 -0.00625 3.11584 D13 2.78227 -0.00203 -0.00081 0.02214 0.02125 2.80352 D14 0.91242 -0.00013 0.00535 0.01629 0.02170 0.93413 D15 -1.35745 -0.00073 -0.00001 0.02545 0.02546 -1.33199 D16 1.04707 0.00324 0.01215 0.01357 0.02572 1.07279 D17 2.89745 -0.00141 -0.00137 0.01513 0.01375 2.91120 D18 -1.10927 0.00045 0.00561 0.00763 0.01324 -1.09603 D19 3.01873 0.00081 0.00234 0.00382 0.00619 3.02492 D20 1.20129 -0.00062 -0.00098 -0.00560 -0.00661 1.19468 D21 -1.04814 -0.00035 -0.00028 -0.00091 -0.00119 -1.04934 D22 1.27535 0.00021 0.00510 0.01033 0.01540 1.29075 D23 3.07731 0.00198 0.00903 0.01893 0.02799 3.10530 D24 -0.90062 0.00044 0.00593 0.01065 0.01658 -0.88403 D25 -2.91623 0.00089 0.00631 0.01391 0.02027 -2.89597 D26 1.56611 -0.00021 0.00350 0.00523 0.00870 1.57481 D27 -0.72344 0.00147 0.00706 0.01356 0.02061 -0.70283 D28 -3.06828 0.00231 0.01637 0.00789 0.02395 -3.04433 D29 1.14308 0.00076 0.00575 -0.00285 0.00291 1.14598 D30 -0.93037 -0.00135 -0.00506 -0.00386 -0.00862 -0.93898 D31 1.31771 -0.00035 0.00931 0.00263 0.01229 1.33001 D32 -2.97146 0.00065 0.01000 0.00540 0.01503 -2.95643 D33 -0.83518 0.00005 0.01143 0.00148 0.01293 -0.82225 D34 -1.30240 -0.00084 -0.01406 -0.00391 -0.01862 -1.32101 D35 3.04395 0.00055 -0.00602 -0.01088 -0.01624 3.02771 D36 0.90350 -0.00014 -0.01218 -0.00581 -0.01800 0.88550 D37 -2.84776 -0.00166 0.03286 0.03353 0.06648 -2.78128 D38 -0.70383 0.00093 0.02905 0.04703 0.07652 -0.62731 D39 1.34263 -0.00014 0.03570 0.03977 0.07553 1.41816 D40 2.45756 -0.00171 -0.06032 -0.03741 -0.09816 2.35940 D41 0.31345 -0.00118 -0.05151 -0.04186 -0.09422 0.21923 D42 -1.71538 -0.00265 -0.06155 -0.05696 -0.11866 -1.83403 D43 0.58902 -0.00177 -0.03225 0.00980 -0.02287 0.56616 D44 -1.42816 -0.00078 -0.01650 -0.01036 -0.02646 -1.45462 D45 2.72539 -0.00224 -0.03174 0.00248 -0.02925 2.69613 D46 -2.72451 -0.00121 -0.03084 -0.01187 -0.04311 -2.76762 D47 1.54150 -0.00022 -0.01509 -0.03203 -0.04670 1.49480 D48 -0.58814 -0.00169 -0.03033 -0.01919 -0.04950 -0.63764 D49 -0.17330 -0.00010 -0.00942 -0.01207 -0.02146 -0.19476 D50 3.00472 0.00013 -0.01288 -0.01938 -0.03223 2.97249 D51 3.11330 -0.00097 -0.01166 0.00637 -0.00541 3.10789 D52 0.00814 -0.00074 -0.01512 -0.00094 -0.01618 -0.00805 D53 -3.01982 0.00165 0.03355 0.01332 0.04695 -2.97287 D54 0.13202 0.00053 0.00766 0.02144 0.02911 0.16113 D55 -0.01420 0.00140 0.03285 -0.00381 0.02899 0.01479 D56 3.13764 0.00027 0.00696 0.00432 0.01115 -3.13440 D57 -3.09307 0.00059 0.00577 0.00409 0.00993 -3.08313 D58 0.00703 0.00033 0.00964 0.01255 0.02225 0.02929 D59 -0.17345 -0.00007 -0.00556 -0.00821 -0.01381 -0.18725 D60 2.92665 -0.00034 -0.00168 0.00024 -0.00149 2.92517 D61 -0.03999 -0.00051 -0.00905 -0.01033 -0.01935 -0.05934 D62 3.09625 -0.00020 -0.00132 -0.01392 -0.01521 3.08104 D63 -2.95495 -0.00004 0.00171 0.00148 0.00314 -2.95181 D64 0.18129 0.00028 0.00943 -0.00211 0.00728 0.18857 D65 3.13847 -0.00032 -0.00209 -0.00066 -0.00272 3.13575 D66 -0.00511 0.00031 0.00634 0.00537 0.01173 0.00662 D67 0.03921 0.00020 0.00088 0.00129 0.00214 0.04135 D68 -3.09670 -0.00013 -0.00733 0.00508 -0.00226 -3.09896 D69 -0.00809 0.00088 0.02449 -0.00719 0.01727 0.00918 D70 -3.13867 0.00095 0.01870 -0.00223 0.01641 -3.12226 D71 0.01382 -0.00141 -0.03553 0.00679 -0.02868 -0.01486 D72 -3.13884 -0.00019 -0.00747 -0.00190 -0.00948 3.13486 D73 1.06748 -0.00415 0.11708 -0.05201 0.06575 1.13324 D74 -3.13316 -0.00391 0.11040 -0.04817 0.06196 -3.07120 D75 -1.02631 -0.00199 0.12606 -0.04084 0.08528 -0.94103 D76 3.13641 -0.00145 0.13562 -0.04964 0.08647 -3.06031 D77 -1.06424 -0.00121 0.12893 -0.04580 0.08268 -0.98156 D78 1.04261 0.00071 0.14459 -0.03847 0.10600 1.14861 D79 -1.05975 0.00009 0.14461 -0.04441 0.10059 -0.95916 D80 1.02279 0.00033 0.13792 -0.04056 0.09680 1.11959 D81 3.12964 0.00225 0.15358 -0.03324 0.12012 -3.03343 D82 2.91928 0.00178 0.01230 -0.03512 -0.02295 2.89633 D83 0.80904 -0.00014 0.00717 -0.03576 -0.02870 0.78035 D84 -1.16230 0.00120 0.00970 -0.03878 -0.02907 -1.19138 D85 -1.27422 -0.00232 -0.02073 -0.01635 -0.03712 -1.31134 D86 2.89873 -0.00425 -0.02585 -0.01698 -0.04287 2.85586 D87 0.92739 -0.00291 -0.02333 -0.02001 -0.04325 0.88414 D88 0.84063 0.00041 -0.00134 -0.02812 -0.02937 0.81126 D89 -1.26960 -0.00151 -0.00647 -0.02876 -0.03512 -1.30472 D90 3.04224 -0.00017 -0.00394 -0.03179 -0.03550 3.00674 D91 -1.80050 -0.00057 0.05015 0.01908 0.06933 -1.73117 D92 0.20093 0.00132 0.05473 0.02046 0.07498 0.27590 D93 2.28055 -0.00027 0.04914 0.02450 0.07354 2.35409 D94 2.36633 0.00137 0.06967 0.01141 0.08117 2.44751 D95 -1.91543 0.00326 0.07425 0.01279 0.08683 -1.82860 D96 0.16420 0.00167 0.06866 0.01682 0.08539 0.24958 D97 0.23675 -0.00047 0.05304 0.02223 0.07516 0.31191 D98 2.23817 0.00142 0.05763 0.02361 0.08081 2.31899 D99 -1.96539 -0.00017 0.05204 0.02765 0.07938 -1.88601 D100 -0.68652 -0.00020 -0.03735 0.01199 -0.02542 -0.71193 D101 -2.74203 -0.00018 -0.03643 0.01134 -0.02483 -2.76686 D102 1.45519 0.00029 -0.03161 0.00501 -0.02646 1.42873 D103 1.46596 -0.00010 -0.03690 0.00758 -0.02919 1.43677 D104 -0.58955 -0.00008 -0.03598 0.00694 -0.02860 -0.61815 D105 -2.67552 0.00040 -0.03116 0.00061 -0.03023 -2.70575 D106 -2.86305 -0.00019 -0.03853 0.01694 -0.02178 -2.88484 D107 1.36462 -0.00018 -0.03762 0.01629 -0.02120 1.34343 D108 -0.72134 0.00030 -0.03279 0.00996 -0.02283 -0.74417 D109 -0.00044 -0.00003 -0.00491 0.00504 0.00012 -0.00032 D110 3.13137 -0.00008 0.00033 0.00066 0.00097 3.13234 D111 -3.10858 0.00022 -0.00791 -0.00195 -0.00986 -3.11844 D112 0.02324 0.00018 -0.00267 -0.00632 -0.00901 0.01423 D113 -0.03824 0.00011 0.00986 -0.00197 0.00792 -0.03033 D114 3.11537 0.00018 0.00351 0.00342 0.00694 3.12231 D115 3.10545 -0.00055 0.00096 -0.00833 -0.00731 3.09814 D116 -0.02413 -0.00047 -0.00539 -0.00294 -0.00829 -0.03242 Item Value Threshold Converged? Maximum Force 0.011491 0.002500 NO RMS Force 0.002449 0.001667 NO Maximum Displacement 0.756194 0.010000 NO RMS Displacement 0.161566 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.991399 0.000000 3 P 2.982904 4.881285 0.000000 4 O 1.612616 1.625915 3.388169 0.000000 5 O 1.618167 4.123920 1.633591 2.507960 0.000000 6 O 3.350862 1.598442 5.206688 2.505233 4.604701 7 O 1.600745 3.391355 3.348187 2.475392 2.568654 8 O 3.386619 1.615059 5.913872 2.557204 4.784156 9 O 4.103226 6.150057 1.604992 4.593889 2.497223 10 O 3.430199 4.273967 1.597503 3.039442 2.494296 11 O 8.304772 7.207619 10.443922 8.162726 9.750684 12 O 7.668307 6.240510 9.222341 7.226750 8.896985 13 O 4.822707 4.310107 6.852501 4.843615 6.184115 14 O 1.469978 3.664660 4.159326 2.611267 2.560292 15 O 4.150172 1.469533 5.399504 2.562541 4.937116 16 O 3.577667 5.467863 1.474270 4.143902 2.611052 17 O 7.841215 8.878105 10.358964 8.817935 9.065520 18 N 6.208042 6.267668 8.450441 6.640109 7.590459 19 N 4.535111 4.907763 7.257825 5.096993 6.045211 20 N 5.782341 6.768217 8.501671 6.681453 7.096549 21 N 7.678874 8.201570 9.966211 8.398448 8.985481 22 C 4.627051 2.636673 6.628967 3.859037 5.989202 23 C 6.112126 5.652642 8.164446 6.235561 7.479853 24 C 5.254358 3.918276 7.071215 4.819795 6.562166 25 C 6.934643 5.831748 9.117725 6.763458 8.393077 26 C 6.742923 5.191963 8.632007 6.274473 8.102076 27 C 5.625912 5.980786 8.132368 6.218378 7.058355 28 C 6.778723 7.690423 9.361758 7.680574 8.078989 29 C 6.642475 7.270821 9.121024 7.404405 7.996814 30 C 4.693964 5.485276 7.514653 5.462404 6.119807 31 C 7.419645 7.660537 9.573872 7.973312 8.735286 32 H 2.181833 4.359056 3.470370 3.360297 2.782375 33 H 3.545411 2.188502 6.022500 2.771094 4.795993 34 H 4.279604 4.850263 2.161980 3.804081 3.372173 35 H 4.384646 6.760494 2.170858 5.159685 2.793768 36 H 8.560916 7.655051 10.844910 8.546140 10.043936 37 H 7.849849 6.199485 9.195763 7.244137 8.995013 38 H 3.818214 3.950222 6.516295 4.202863 5.373268 39 H 5.390328 2.936815 7.148193 4.362343 6.642918 40 H 4.747381 2.844759 7.115474 4.096728 6.246868 41 H 6.718724 6.360725 8.463968 6.868040 7.957233 42 H 5.384015 4.164751 6.748030 4.911122 6.492735 43 H 6.678161 5.493402 9.109221 6.488260 8.221557 44 H 7.136757 5.175324 9.092540 6.468090 8.524324 45 H 4.088952 4.945891 6.992018 4.825052 5.497327 46 H 8.189086 8.305970 10.164673 8.672769 9.455607 6 7 8 9 10 6 O 0.000000 7 O 2.953583 0.000000 8 O 2.471018 3.964624 0.000000 9 O 6.686986 4.754132 7.050120 0.000000 10 O 4.847945 3.955379 5.538845 2.491977 0.000000 11 O 5.878456 7.293905 6.923422 11.972537 10.492609 12 O 4.765592 6.548857 6.559498 10.820679 9.042560 13 O 2.859521 3.699834 4.391877 8.371409 7.023391 14 O 4.161713 2.643537 3.382292 4.946166 4.687447 15 O 2.639163 4.639015 2.641446 6.551053 4.375596 16 O 5.359057 3.249632 6.554693 2.628144 2.642696 17 O 8.271098 7.402197 7.908332 11.294825 11.186550 18 N 5.020900 5.127779 5.900679 9.847422 8.911717 19 N 4.206805 4.016803 4.140126 8.484795 7.717054 20 N 6.391583 5.605665 5.728972 9.439246 9.194151 21 N 7.112768 6.714018 7.604252 11.210768 10.651342 22 C 1.439595 4.107584 2.930156 8.120630 6.262141 23 C 4.227014 4.951737 5.545351 9.667169 8.415050 24 C 2.398916 4.289129 4.251389 8.636491 6.921816 25 C 4.507777 5.979564 5.581276 10.637155 9.144406 26 C 3.808570 5.802420 5.293200 10.197887 8.439229 27 C 5.011082 4.810521 5.353746 9.413291 8.666577 28 C 7.056395 6.307741 6.761546 10.378858 10.110938 29 C 6.371802 5.881605 6.535768 10.303630 9.793635 30 C 5.130582 4.544342 4.483977 8.545172 8.080865 31 C 6.405860 6.296773 7.253305 10.929250 10.148123 32 H 3.855366 0.972616 4.832500 4.752808 4.410799 33 H 3.353518 4.457558 0.972413 6.976560 5.624239 34 H 5.280593 4.568535 6.243674 2.931390 0.971865 35 H 7.205564 4.952966 7.539154 0.972262 3.376601 36 H 6.397165 7.596229 7.197561 12.331934 10.985796 37 H 4.787271 6.781995 6.696537 10.795439 8.872420 38 H 3.199770 3.271675 3.353821 7.817602 6.852648 39 H 2.080796 4.979782 3.399015 8.623974 6.554303 40 H 2.076765 4.425873 2.494454 8.530967 6.821732 41 H 4.837056 5.393574 6.451492 9.990910 8.753868 42 H 2.600659 4.278851 4.855229 8.346585 6.561340 43 H 4.387260 5.943051 4.963944 10.570475 9.110051 44 H 4.011900 6.394694 5.186184 10.632226 8.737023 45 H 4.903736 4.302166 3.847703 7.927622 7.488993 46 H 6.939760 6.953015 8.026877 11.565031 10.710057 11 12 13 14 15 11 O 0.000000 12 O 2.676798 0.000000 13 O 3.607617 3.241735 0.000000 14 O 8.505071 8.311240 5.272438 0.000000 15 O 8.070570 6.815181 5.460450 4.893651 0.000000 16 O 10.050186 8.744510 6.501735 4.824216 6.104742 17 O 7.061719 8.857040 6.451074 7.004862 10.297890 18 N 3.176194 4.334766 2.331839 6.220643 7.541002 19 N 4.938444 5.791952 2.865490 4.124242 6.315375 20 N 6.672645 8.008284 5.192375 4.845014 8.178556 21 N 4.539480 6.318827 4.559419 7.379151 9.551973 22 C 4.683489 3.692287 2.416587 5.199937 3.409963 23 C 2.487018 2.940741 1.422113 6.404724 6.770127 24 C 3.659305 2.465803 1.444219 5.886945 4.758263 25 C 1.401083 2.389075 2.326881 7.170635 6.757282 26 C 2.444940 1.413113 2.417969 7.239923 5.873332 27 C 4.200583 5.420962 2.862898 5.348027 7.352291 28 C 6.200649 7.822242 5.290624 6.021828 9.109765 29 C 4.898457 6.499010 4.186202 6.182290 8.664188 30 C 6.151907 7.160562 4.219625 3.863320 6.898213 31 C 3.505876 5.090920 3.652377 7.355435 8.938323 32 H 7.609928 6.988751 4.078441 2.974570 5.604554 33 H 7.803898 7.525504 5.305621 3.297785 2.935725 34 H 10.824195 9.170626 7.420234 5.600770 4.782449 35 H 12.233787 11.214957 8.628831 5.063821 7.303995 36 H 0.970779 3.627332 4.013785 8.607741 8.609469 37 H 3.575136 0.969653 3.811770 8.610196 6.578249 38 H 4.932666 5.323635 2.267259 3.649979 5.359403 39 H 5.063774 3.748810 3.365431 6.035695 3.218358 40 H 4.540324 4.183530 2.639464 5.006486 3.741092 41 H 2.664998 2.708491 2.099057 7.154018 7.410167 42 H 4.322082 2.490941 2.069991 6.248223 4.853021 43 H 2.083420 3.316373 2.604659 6.728802 6.454385 44 H 2.911852 2.081681 3.268961 7.584116 5.659474 45 H 6.867953 7.633210 4.636209 3.058976 6.321185 46 H 3.332142 4.863881 4.090141 8.253936 9.513327 16 17 18 19 20 16 O 0.000000 17 O 10.195614 0.000000 18 N 8.014792 4.605608 0.000000 19 N 7.217796 4.075664 2.484011 0.000000 20 N 8.558333 2.306488 4.093366 2.379747 0.000000 21 N 9.501209 3.068766 2.255821 3.568742 3.772828 22 C 6.684947 8.084939 4.491166 4.088528 6.384863 23 C 7.709108 6.007842 1.443059 3.166526 5.227502 24 C 6.809345 7.744701 3.566863 4.008097 6.381866 25 C 8.806107 6.680680 2.526665 3.864837 5.880325 26 C 8.340870 8.010438 3.705005 4.695020 6.940887 27 C 7.873843 3.602102 1.373279 1.369894 2.735039 28 C 9.218741 1.216869 3.608891 2.860044 1.432200 29 C 8.825644 2.386585 2.219116 2.417017 2.427080 30 C 7.630941 3.472012 3.658051 1.383203 1.286611 31 C 9.031619 4.277092 1.397797 3.543589 4.500498 32 H 3.107886 7.144561 5.161934 4.193249 5.527756 33 H 6.845431 8.222684 6.682795 4.708615 5.969312 34 H 2.802068 11.920839 9.392894 8.396938 9.982806 35 H 2.836809 11.066372 9.915163 8.555971 9.318703 36 H 10.472192 6.381788 3.009958 4.774206 6.218270 37 H 8.741924 9.728246 5.205277 6.469916 8.754597 38 H 6.513861 5.074475 2.780312 1.011763 3.277500 39 H 7.259049 9.093671 5.420168 5.136487 7.400920 40 H 7.283919 7.442734 4.273276 3.529877 5.694646 41 H 7.832642 6.621948 2.063851 4.117688 6.071979 42 H 6.344115 8.520393 4.229705 4.826748 7.192142 43 H 8.961077 6.245056 2.700210 3.358703 5.271301 44 H 8.945186 8.579686 4.548141 5.215575 7.406402 45 H 7.306199 4.365340 4.539198 2.077298 2.061752 46 H 9.510861 5.199608 2.158498 4.535160 5.579282 21 22 23 24 25 21 N 0.000000 22 C 6.652853 0.000000 23 C 3.627403 3.509480 0.000000 24 C 5.818285 1.513251 2.319585 0.000000 25 C 4.413848 3.362432 1.542479 2.398735 0.000000 26 C 5.802572 2.562017 2.366539 1.562271 1.536682 27 C 2.261036 4.675548 2.542511 4.155732 3.402061 28 C 2.587675 6.878310 4.957651 6.573430 5.660773 29 C 1.384363 6.045809 3.628449 5.489639 4.417398 30 C 4.080167 5.185283 4.522887 5.316479 5.157776 31 C 1.304170 5.847705 2.527520 4.822527 3.396427 32 H 6.518276 4.907741 5.168645 4.877344 6.368756 33 H 8.241945 3.893470 6.438850 5.222662 6.481253 34 H 11.200227 6.642240 8.793535 7.212534 9.512901 35 H 11.114196 8.616900 9.858830 9.039597 10.923021 36 H 3.932318 5.254005 2.783167 4.321648 1.935059 37 H 7.250305 3.772806 3.777730 2.754963 3.237446 38 H 4.333764 3.197795 2.998498 3.264642 3.680442 39 H 7.594866 1.096823 4.314734 2.148803 3.889768 40 H 6.272727 1.094953 3.540932 2.156115 3.224335 41 H 3.941431 4.188179 1.097447 2.776825 2.163882 42 H 6.469319 2.148379 2.935309 1.096739 3.229089 43 H 4.421452 3.224350 2.147084 2.741114 1.101588 44 H 6.565877 2.609124 3.328829 2.224080 2.191936 45 H 5.161272 5.151516 5.200024 5.565998 5.759485 46 H 2.131786 6.299827 2.803429 5.096541 3.555877 26 27 28 29 30 26 C 0.000000 27 C 4.536224 0.000000 28 C 6.918248 2.465911 0.000000 29 C 5.719101 1.381856 1.465887 0.000000 30 C 6.022336 2.326570 2.378125 2.714369 0.000000 31 C 4.715482 2.192788 3.578895 2.137302 4.447120 32 H 6.335700 4.830221 6.128811 5.742790 4.625195 33 H 6.246177 6.001020 7.132058 7.087728 4.790981 34 H 8.696880 9.268241 10.832982 10.423665 8.859485 35 H 10.598687 9.433397 10.222330 10.217816 8.528740 36 H 3.269288 3.903548 5.619555 4.366803 5.863980 37 H 1.951319 6.230916 8.661485 7.370801 7.829013 38 H 4.190135 2.079332 3.859733 3.322123 2.103944 39 H 2.773033 5.691582 7.896091 7.047328 6.203687 40 H 2.845883 4.231166 6.253298 5.546110 4.516652 41 H 2.697637 3.351889 5.656053 4.248504 5.447421 42 H 2.184370 4.928918 7.359698 6.236178 6.125199 43 H 2.151947 3.133780 5.205476 4.153831 4.527297 44 H 1.098838 5.215242 7.488158 6.391662 6.452894 45 H 6.420658 3.285392 3.371608 3.801613 1.089357 46 H 4.786552 3.220568 4.608083 3.194816 5.510633 31 32 33 34 35 31 C 0.000000 32 H 6.182833 0.000000 33 H 8.002009 5.283879 0.000000 34 H 10.614213 4.988258 6.397234 0.000000 35 H 10.914298 4.767747 7.463833 3.814349 0.000000 36 H 3.076182 7.849740 8.024685 11.379128 12.537714 37 H 6.025296 7.289698 7.654455 8.918620 11.257367 38 H 4.053326 3.630307 4.028311 7.505626 7.978778 39 H 6.731443 5.824532 4.287550 6.837123 9.208287 40 H 5.619085 5.198485 3.421758 7.315510 8.981357 41 H 2.684904 5.509652 7.366135 9.035358 10.163358 42 H 5.397729 4.829582 5.809912 6.718280 8.777083 43 H 3.665418 6.394033 5.798199 9.568932 10.861186 44 H 5.564723 7.031732 6.096473 9.001021 11.099313 45 H 5.457379 4.493814 3.981024 8.324817 7.950190 46 H 1.082014 6.829235 8.828775 11.098460 11.563946 36 37 38 39 40 36 H 0.000000 37 H 4.538416 0.000000 38 H 4.964645 5.893231 0.000000 39 H 5.733199 3.581203 4.268935 0.000000 40 H 4.949137 4.422111 2.750586 1.785498 0.000000 41 H 3.072581 3.549981 3.949242 4.886647 4.426324 42 H 5.069258 2.519578 4.042490 2.519076 3.060005 43 H 2.255754 4.049286 3.240164 3.798075 2.733605 44 H 3.692215 2.280114 4.687460 2.463542 2.747543 45 H 6.666113 8.205868 2.371519 6.120142 4.466234 46 H 2.975200 5.805546 4.931625 7.092179 6.193271 41 42 43 44 45 41 H 0.000000 42 H 3.025555 0.000000 43 H 3.051282 3.762636 0.000000 44 H 3.768274 2.868891 2.403251 0.000000 45 H 6.154190 6.345104 5.065592 6.747161 0.000000 46 H 2.560494 5.540443 4.078560 5.681343 6.501803 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.518674 1.016364 0.356888 2 15 0 -1.867231 -1.593319 1.665952 3 15 0 -4.938562 0.698006 -1.357903 4 8 0 -2.796959 -0.430322 1.012773 5 8 0 -3.974277 1.396189 -0.239282 6 8 0 -0.801857 -1.857515 0.503973 7 8 0 -1.622532 0.605597 -0.904297 8 8 0 -0.946984 -0.809523 2.737038 9 8 0 -6.261361 1.596702 -1.221709 10 8 0 -5.363249 -0.643626 -0.601807 11 8 0 4.963454 -2.495912 -0.449902 12 8 0 2.986055 -4.018824 -1.417310 13 8 0 1.640168 -1.135675 -0.796920 14 8 0 -2.016115 2.047507 1.276134 15 8 0 -2.672646 -2.722045 2.152584 16 8 0 -4.332456 0.592735 -2.697689 17 8 0 4.513650 4.479175 0.556930 18 7 0 3.493118 0.265674 -0.997593 19 7 0 1.995401 1.278045 0.706009 20 7 0 2.613369 3.471949 1.390185 21 7 0 4.942607 1.984704 -1.178275 22 6 0 0.449368 -2.505779 0.798293 23 6 0 3.023570 -1.093018 -1.123694 24 6 0 1.304149 -2.496841 -0.450385 25 6 0 3.651643 -2.108171 -0.146847 26 6 0 2.650680 -3.267795 -0.268238 27 6 0 3.081599 1.245740 -0.128101 28 6 0 3.782804 3.506250 0.564086 29 6 0 3.971685 2.296590 -0.242060 30 6 0 1.823168 2.456767 1.409006 31 6 0 4.631436 0.794920 -1.612380 32 1 0 -1.529450 1.313253 -1.565009 33 1 0 -1.461650 -0.378203 3.440364 34 1 0 -5.767351 -1.292693 -1.201753 35 1 0 -6.152025 2.479813 -1.613441 36 1 0 5.556753 -1.772074 -0.192089 37 1 0 2.425127 -4.809342 -1.443145 38 1 0 1.264583 0.582016 0.634491 39 1 0 0.261122 -3.539707 1.112267 40 1 0 0.951874 -1.970462 1.610600 41 1 0 3.216904 -1.422284 -2.152575 42 1 0 0.745926 -2.937543 -1.285254 43 1 0 3.566983 -1.685917 0.867071 44 1 0 2.651361 -3.895609 0.633590 45 1 0 0.920257 2.477027 2.018136 46 1 0 5.165382 0.225681 -2.361794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1711164 0.0747826 0.0622068 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4144.5023534227 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.48294050 A.U. after 17 cycles Convg = 0.9810D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006500464 RMS 0.000881414 Step number 9 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 4.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00215 0.00629 0.00902 0.01316 0.01353 Eigenvalues --- 0.01596 0.01919 0.02267 0.02285 0.02351 Eigenvalues --- 0.02391 0.02430 0.02562 0.02581 0.02662 Eigenvalues --- 0.02734 0.02864 0.02958 0.03062 0.03702 Eigenvalues --- 0.04108 0.04485 0.05116 0.05168 0.05314 Eigenvalues --- 0.05320 0.05357 0.05384 0.05437 0.05448 Eigenvalues --- 0.05457 0.05473 0.05523 0.05648 0.05713 Eigenvalues --- 0.05792 0.06029 0.06895 0.07542 0.08373 Eigenvalues --- 0.09569 0.09834 0.11646 0.12893 0.13658 Eigenvalues --- 0.13781 0.13795 0.13931 0.14539 0.14620 Eigenvalues --- 0.14809 0.14928 0.15519 0.15742 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16019 0.16362 0.16653 0.17049 0.17853 Eigenvalues --- 0.19672 0.20209 0.21470 0.21474 0.21570 Eigenvalues --- 0.21688 0.21808 0.22010 0.22357 0.23189 Eigenvalues --- 0.23627 0.24259 0.24539 0.24769 0.24951 Eigenvalues --- 0.24993 0.25038 0.25364 0.25540 0.27214 Eigenvalues --- 0.27419 0.27818 0.33898 0.34030 0.34197 Eigenvalues --- 0.34246 0.34269 0.34330 0.36402 0.38416 Eigenvalues --- 0.38516 0.39882 0.41513 0.41634 0.42786 Eigenvalues --- 0.44181 0.45926 0.49443 0.50198 0.51098 Eigenvalues --- 0.51499 0.51654 0.54106 0.55706 0.56076 Eigenvalues --- 0.56937 0.60234 0.61395 0.62945 0.65930 Eigenvalues --- 0.67854 0.76943 0.77117 0.77246 0.80175 Eigenvalues --- 0.92585 0.93285 0.93784 0.95276 0.95573 Eigenvalues --- 0.97298 0.97831 0.98459 0.99792 0.99891 Eigenvalues --- 1.00449 1.026661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.942 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25798 -0.25798 Cosine: 0.942 > 0.500 Length: 1.062 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.22317545 RMS(Int)= 0.01013875 Iteration 2 RMS(Cart)= 0.02127907 RMS(Int)= 0.00097697 Iteration 3 RMS(Cart)= 0.00017966 RMS(Int)= 0.00097481 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00097481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04740 0.00181 -0.00512 0.00479 -0.00033 3.04707 R2 3.05789 -0.00031 -0.00542 0.00217 -0.00326 3.05464 R3 3.02497 0.00089 -0.00494 0.00509 0.00015 3.02512 R4 2.77786 0.00055 -0.00048 0.00081 0.00032 2.77818 R5 3.07253 0.00053 -0.00593 0.00468 -0.00124 3.07129 R6 3.02062 0.00022 -0.00479 0.00442 -0.00037 3.02025 R7 3.05202 0.00087 -0.00558 0.00581 0.00023 3.05225 R8 2.77701 -0.00037 -0.00029 -0.00020 -0.00050 2.77652 R9 3.08704 0.00152 -0.00521 0.00732 0.00211 3.08915 R10 3.03300 -0.00033 -0.00550 0.00330 -0.00219 3.03080 R11 3.01884 -0.00027 -0.00547 0.00286 -0.00261 3.01623 R12 2.78597 0.00017 -0.00059 0.00016 -0.00043 2.78554 R13 2.72044 0.00081 -0.00388 0.00620 0.00231 2.72275 R14 1.83798 0.00040 -0.00354 0.00128 -0.00226 1.83571 R15 1.83759 0.00022 -0.00341 0.00102 -0.00239 1.83520 R16 1.83731 0.00022 -0.00337 0.00103 -0.00234 1.83497 R17 1.83656 0.00017 -0.00341 0.00092 -0.00249 1.83407 R18 2.64766 -0.00045 0.00166 -0.00119 0.00047 2.64813 R19 1.83451 -0.00010 0.00030 -0.00022 0.00008 1.83459 R20 2.67040 0.00037 0.00138 0.00250 0.00388 2.67428 R21 1.83238 -0.00015 0.00046 -0.00030 0.00016 1.83254 R22 2.68740 -0.00195 -0.00141 -0.00342 -0.00340 2.68400 R23 2.72918 -0.00056 -0.00151 0.00208 -0.00022 2.72896 R24 2.29955 0.00032 0.00074 0.00020 0.00093 2.30048 R25 2.72699 0.00089 -0.00032 0.00350 0.00318 2.73017 R26 2.59512 0.00101 -0.00186 0.00168 -0.00007 2.59505 R27 2.64145 -0.00011 -0.00246 -0.00021 -0.00258 2.63887 R28 2.58872 0.00074 -0.00078 0.00132 0.00059 2.58931 R29 2.61388 0.00015 -0.00291 0.00108 -0.00179 2.61208 R30 1.91196 0.00033 -0.00281 0.00085 -0.00196 1.91000 R31 2.70647 0.00016 -0.00380 0.00311 -0.00074 2.70573 R32 2.43134 0.00057 0.00038 0.00059 0.00097 2.43232 R33 2.61607 0.00042 -0.00217 0.00017 -0.00212 2.61395 R34 2.46452 0.00026 0.00196 0.00045 0.00238 2.46691 R35 2.85963 0.00158 -0.00125 0.00676 0.00551 2.86514 R36 2.07270 -0.00029 -0.00007 -0.00122 -0.00129 2.07140 R37 2.06916 0.00012 -0.00013 -0.00015 -0.00028 2.06888 R38 2.91486 -0.00052 0.00108 -0.00188 0.00093 2.91579 R39 2.07388 0.00026 -0.00050 0.00008 -0.00042 2.07346 R40 2.95226 -0.00095 -0.00237 -0.00795 -0.01228 2.93999 R41 2.07254 -0.00012 -0.00016 -0.00075 -0.00091 2.07163 R42 2.90391 0.00060 0.00066 -0.00495 -0.00462 2.89928 R43 2.08170 0.00009 -0.00023 0.00060 0.00037 2.08206 R44 2.07650 -0.00010 -0.00035 -0.00065 -0.00100 2.07550 R45 2.61133 0.00009 0.00055 0.00023 0.00076 2.61209 R46 2.77012 0.00044 -0.00307 0.00034 -0.00277 2.76735 R47 2.05859 0.00021 -0.00354 0.00116 -0.00238 2.05620 R48 2.04471 0.00035 -0.00240 0.00097 -0.00142 2.04329 A1 1.77745 0.00039 0.00040 0.00011 0.00049 1.77795 A2 1.75875 0.00086 0.00189 -0.00075 0.00114 1.75989 A3 2.01967 -0.00044 -0.00074 -0.00039 -0.00114 2.01853 A4 1.84788 -0.00033 0.00281 -0.00274 0.00007 1.84795 A5 1.95333 0.00027 -0.00063 0.00257 0.00194 1.95528 A6 2.07294 -0.00060 -0.00289 0.00069 -0.00220 2.07074 A7 1.77962 -0.00127 -0.00379 -0.00576 -0.00957 1.77006 A8 1.81843 -0.00073 -0.00001 -0.00421 -0.00423 1.81419 A9 1.94876 0.00143 0.00358 0.00638 0.00997 1.95873 A10 1.75437 -0.00024 0.00301 -0.00637 -0.00338 1.75099 A11 2.07039 0.00065 -0.00088 0.00588 0.00502 2.07541 A12 2.05492 -0.00024 -0.00222 0.00139 -0.00083 2.05409 A13 1.76102 -0.00000 0.00178 -0.00365 -0.00188 1.75914 A14 1.76376 0.00050 0.00212 -0.00071 0.00140 1.76516 A15 1.99340 -0.00033 -0.00016 -0.00187 -0.00203 1.99137 A16 1.78338 -0.00011 0.00224 -0.00168 0.00055 1.78393 A17 2.04422 0.00005 -0.00248 0.00315 0.00067 2.04489 A18 2.07082 -0.00003 -0.00227 0.00340 0.00112 2.07195 A19 2.35520 -0.00650 -0.01126 -0.03022 -0.04148 2.31372 A20 2.32259 -0.00118 -0.00541 -0.01210 -0.01751 2.30508 A21 2.10030 0.00070 0.00362 -0.01109 -0.00747 2.09283 A22 1.98459 0.00002 0.00169 -0.00487 -0.00318 1.98141 A23 1.97508 0.00023 0.00241 -0.00346 -0.00105 1.97403 A24 1.96246 -0.00016 0.00203 -0.00688 -0.00485 1.95761 A25 1.95978 -0.00012 0.00256 -0.00573 -0.00317 1.95661 A26 1.88433 -0.00008 -0.00079 0.00019 -0.00061 1.88373 A27 1.89406 0.00023 -0.00178 0.00324 0.00145 1.89551 A28 1.88571 0.00079 0.00533 0.01500 0.01295 1.89866 A29 2.25205 -0.00020 -0.00386 0.00032 -0.00427 2.24778 A30 2.19326 -0.00009 0.00243 -0.00942 -0.00769 2.18557 A31 1.82585 0.00030 0.00079 0.00076 0.00122 1.82706 A32 2.01339 0.00004 0.00151 -0.00101 0.00020 2.01360 A33 2.11002 0.00009 0.00002 -0.00268 -0.00318 2.10684 A34 2.13202 -0.00022 -0.00279 -0.00648 -0.00973 2.12229 A35 2.12801 -0.00007 0.00029 -0.00140 -0.00113 2.12688 A36 1.83724 0.00034 0.00005 0.00056 0.00053 1.83777 A37 1.89609 -0.00214 -0.00507 -0.00772 -0.01286 1.88323 A38 1.91117 0.00189 0.00458 0.00352 0.00818 1.91935 A39 1.90752 -0.00076 -0.00329 -0.00644 -0.00988 1.89764 A40 1.91636 0.00116 0.00471 0.00600 0.01073 1.92709 A41 1.92841 0.00024 -0.00253 0.00451 0.00179 1.93020 A42 1.90420 -0.00037 0.00178 0.00007 0.00185 1.90605 A43 1.90148 -0.00150 -0.00569 -0.00571 -0.01052 1.89096 A44 1.80374 -0.00033 0.00205 -0.00081 -0.00056 1.80318 A45 1.95821 0.00084 0.00117 0.00421 0.00563 1.96384 A46 2.01731 0.00132 0.00366 0.00302 0.00784 2.02515 A47 1.88293 0.00043 0.00057 0.00276 0.00302 1.88595 A48 1.90132 -0.00075 -0.00169 -0.00338 -0.00523 1.89609 A49 1.91239 -0.00052 -0.00296 -0.00412 -0.00546 1.90692 A50 1.86768 0.00005 0.00070 -0.00635 -0.01083 1.85685 A51 1.89071 -0.00082 -0.00153 -0.00377 -0.00372 1.88699 A52 1.96897 -0.00027 0.00025 -0.00173 0.00084 1.96982 A53 1.91586 0.00065 -0.00211 0.00429 0.00086 1.91672 A54 1.90620 0.00085 0.00573 0.01131 0.01770 1.92390 A55 2.01130 -0.00042 -0.00179 0.00096 0.00086 2.01215 A56 1.96487 0.00042 0.00165 0.00604 0.00906 1.97393 A57 1.95748 0.00003 -0.00125 0.00516 0.00320 1.96069 A58 1.75319 0.00020 0.00057 -0.01669 -0.01957 1.73362 A59 1.87479 0.00024 0.00170 0.00290 0.00481 1.87960 A60 1.88800 -0.00048 -0.00064 -0.00054 -0.00065 1.88735 A61 1.95198 0.00037 -0.00029 0.00020 0.00099 1.95298 A62 1.88673 0.00063 0.00198 -0.00451 -0.00124 1.88550 A63 1.94288 -0.00000 -0.00125 0.00763 0.00510 1.94799 A64 1.77036 -0.00077 -0.00132 -0.02111 -0.02833 1.74203 A65 1.95861 0.00002 0.00103 0.00579 0.00888 1.96749 A66 1.94541 -0.00029 -0.00007 0.00942 0.01159 1.95701 A67 2.26523 0.00037 0.00062 0.00091 0.00139 2.26662 A68 1.87285 -0.00029 0.00008 -0.00081 -0.00062 1.87223 A69 2.14481 -0.00009 -0.00062 -0.00024 -0.00085 2.14397 A70 2.10941 0.00008 -0.00074 -0.00020 -0.00094 2.10847 A71 2.18849 -0.00018 -0.00129 0.00076 -0.00053 2.18796 A72 1.98521 0.00010 0.00201 -0.00039 0.00154 1.98676 A73 1.91368 -0.00005 -0.00032 0.00030 -0.00007 1.91361 A74 2.27601 0.00002 0.00189 -0.00143 0.00046 2.27647 A75 2.09346 0.00003 -0.00156 0.00108 -0.00046 2.09300 A76 2.19998 -0.00002 -0.00179 0.00132 -0.00041 2.19957 A77 1.98586 -0.00025 0.00180 -0.00411 -0.00234 1.98352 A78 2.09735 0.00027 -0.00001 0.00279 0.00274 2.10009 A79 1.97504 -0.00030 -0.00060 -0.00046 -0.00099 1.97406 A80 2.10285 0.00021 0.00234 -0.00011 0.00209 2.10494 A81 2.20527 0.00010 -0.00173 0.00074 -0.00113 2.20414 D1 2.99511 0.00127 0.01058 0.06840 0.07898 3.07409 D2 1.09395 0.00126 0.00696 0.07148 0.07845 1.17240 D3 -1.16538 0.00165 0.00967 0.07143 0.08111 -1.08428 D4 -1.06417 -0.00220 -0.01079 -0.07485 -0.08565 -1.14982 D5 0.76769 -0.00122 -0.00781 -0.07642 -0.08423 0.68346 D6 3.05108 -0.00206 -0.00982 -0.07580 -0.08563 2.96546 D7 2.88661 0.00011 0.00010 -0.00777 -0.00766 2.87894 D8 1.04113 -0.00052 -0.00174 -0.00686 -0.00861 1.03252 D9 -1.17178 -0.00014 -0.00121 -0.00846 -0.00966 -1.18144 D10 -0.93917 -0.00044 -0.00312 -0.02402 -0.02717 -0.96634 D11 0.88022 -0.00130 -0.00109 -0.03384 -0.03491 0.84531 D12 3.11584 -0.00121 -0.00161 -0.03102 -0.03262 3.08322 D13 2.80352 -0.00205 0.00548 0.02960 0.03508 2.83860 D14 0.93413 -0.00089 0.00560 0.03731 0.04290 0.97702 D15 -1.33199 -0.00080 0.00657 0.03687 0.04344 -1.28855 D16 1.07279 0.00165 0.00664 0.03708 0.04370 1.11649 D17 2.91120 0.00003 0.00355 0.02784 0.03140 2.94260 D18 -1.09603 0.00052 0.00342 0.03119 0.03461 -1.06142 D19 3.02492 0.00001 0.00160 -0.00026 0.00134 3.02626 D20 1.19468 0.00001 -0.00171 0.00261 0.00089 1.19557 D21 -1.04934 -0.00012 -0.00031 -0.00000 -0.00031 -1.04964 D22 1.29075 0.00055 0.00397 0.03877 0.04273 1.33348 D23 3.10530 0.00105 0.00722 0.03661 0.04384 -3.13405 D24 -0.88403 0.00094 0.00428 0.04205 0.04633 -0.83771 D25 -2.89597 0.00071 0.00523 0.03089 0.03613 -2.85984 D26 1.57481 0.00061 0.00224 0.03536 0.03760 1.61241 D27 -0.70283 0.00067 0.00532 0.03003 0.03534 -0.66748 D28 -3.04433 0.00112 0.00618 -0.00643 -0.00036 -3.04469 D29 1.14598 -0.00012 0.00075 -0.01116 -0.01043 1.13556 D30 -0.93898 -0.00035 -0.00222 -0.00947 -0.01158 -0.95056 D31 1.33001 0.00004 0.00317 0.04893 0.05327 1.38328 D32 -2.95643 0.00031 0.00388 0.03226 0.03491 -2.92152 D33 -0.82225 0.00002 0.00333 0.03992 0.04332 -0.77894 D34 -1.32101 -0.00027 -0.00480 -0.04913 -0.05672 -1.37774 D35 3.02771 0.00010 -0.00419 -0.02165 -0.02298 3.00472 D36 0.88550 0.00004 -0.00464 -0.03527 -0.03999 0.84551 D37 -2.78128 -0.00003 0.01715 0.08294 0.10066 -2.68062 D38 -0.62731 0.00057 0.01974 0.08311 0.10420 -0.52311 D39 1.41816 -0.00010 0.01949 0.08066 0.10038 1.51854 D40 2.35940 -0.00154 -0.02532 -0.16734 -0.19291 2.16649 D41 0.21923 -0.00094 -0.02431 -0.15888 -0.18418 0.03504 D42 -1.83403 -0.00154 -0.03061 -0.16681 -0.19724 -2.03127 D43 0.56616 -0.00175 -0.00590 -0.06091 -0.06747 0.49868 D44 -1.45462 -0.00110 -0.00683 -0.05775 -0.06418 -1.51879 D45 2.69613 -0.00136 -0.00755 -0.05754 -0.06509 2.63105 D46 -2.76762 -0.00163 -0.01112 -0.12707 -0.13868 -2.90629 D47 1.49480 -0.00099 -0.01205 -0.12391 -0.13538 1.35941 D48 -0.63764 -0.00124 -0.01277 -0.12370 -0.13629 -0.77393 D49 -0.19476 -0.00041 -0.00554 -0.04350 -0.04911 -0.24388 D50 2.97249 0.00019 -0.00832 -0.03742 -0.04581 2.92668 D51 3.10789 -0.00048 -0.00140 0.01288 0.01150 3.11939 D52 -0.00805 0.00012 -0.00417 0.01895 0.01481 0.00676 D53 -2.97287 -0.00024 0.01211 0.02895 0.04107 -2.93180 D54 0.16113 0.00008 0.00751 0.05173 0.05926 0.22039 D55 0.01479 -0.00018 0.00748 -0.02380 -0.01636 -0.00157 D56 -3.13440 0.00013 0.00288 -0.00102 0.00184 -3.13256 D57 -3.08313 0.00059 0.00256 0.02388 0.02645 -3.05668 D58 0.02929 -0.00009 0.00574 0.01697 0.02271 0.05199 D59 -0.18725 0.00016 -0.00356 -0.02127 -0.02488 -0.21214 D60 2.92517 -0.00052 -0.00038 -0.02818 -0.02863 2.89654 D61 -0.05934 -0.00019 -0.00499 -0.01704 -0.02200 -0.08134 D62 3.08104 -0.00031 -0.00392 -0.02154 -0.02541 3.05564 D63 -2.95181 0.00019 0.00081 0.02813 0.02880 -2.92301 D64 0.18857 0.00007 0.00188 0.02363 0.02539 0.21397 D65 3.13575 0.00003 -0.00070 0.01502 0.01434 -3.13310 D66 0.00662 -0.00009 0.00303 0.00046 0.00349 0.01011 D67 0.04135 0.00028 0.00055 0.00857 0.00909 0.05044 D68 -3.09896 0.00041 -0.00058 0.01334 0.01271 -3.08625 D69 0.00918 -0.00008 0.00446 -0.00506 -0.00061 0.00857 D70 -3.12226 0.00020 0.00423 0.00124 0.00547 -3.11679 D71 -0.01486 0.00016 -0.00740 0.01797 0.01059 -0.00427 D72 3.13486 -0.00018 -0.00245 -0.00640 -0.00885 3.12601 D73 1.13324 -0.00293 0.01696 0.03699 0.05603 1.18927 D74 -3.07120 -0.00338 0.01598 0.02508 0.03929 -3.03191 D75 -0.94103 -0.00200 0.02200 0.04151 0.06335 -0.87769 D76 -3.06031 -0.00124 0.02231 0.04015 0.06447 -2.99584 D77 -0.98156 -0.00169 0.02133 0.02824 0.04773 -0.93384 D78 1.14861 -0.00031 0.02735 0.04467 0.07178 1.22039 D79 -0.95916 -0.00080 0.02595 0.04698 0.07494 -0.88421 D80 1.11959 -0.00126 0.02497 0.03507 0.05820 1.17779 D81 -3.03343 0.00013 0.03099 0.05150 0.08226 -2.95117 D82 2.89633 0.00043 -0.00592 0.02400 0.01748 2.91381 D83 0.78035 -0.00000 -0.00740 0.02725 0.01897 0.79932 D84 -1.19138 0.00036 -0.00750 0.03387 0.02628 -1.16510 D85 -1.31134 -0.00093 -0.00958 0.01803 0.00833 -1.30302 D86 2.85586 -0.00136 -0.01106 0.02128 0.00981 2.86567 D87 0.88414 -0.00100 -0.01116 0.02790 0.01712 0.90126 D88 0.81126 -0.00003 -0.00758 0.02114 0.01371 0.82496 D89 -1.30472 -0.00046 -0.00906 0.02439 0.01519 -1.28953 D90 3.00674 -0.00010 -0.00916 0.03101 0.02250 3.02924 D91 -1.73117 0.00047 0.01788 0.18536 0.20369 -1.52748 D92 0.27590 0.00094 0.01934 0.16892 0.18774 0.46364 D93 2.35409 0.00016 0.01897 0.17039 0.18888 2.54297 D94 2.44751 0.00124 0.02094 0.19577 0.21711 2.66462 D95 -1.82860 0.00171 0.02240 0.17933 0.20116 -1.62744 D96 0.24958 0.00093 0.02203 0.18081 0.20231 0.45189 D97 0.31191 -0.00003 0.01939 0.18332 0.20247 0.51438 D98 2.31899 0.00044 0.02085 0.16688 0.18651 2.50550 D99 -1.88601 -0.00033 0.02048 0.16836 0.18766 -1.69835 D100 -0.71193 -0.00007 -0.00656 -0.12173 -0.12847 -0.84040 D101 -2.76686 -0.00037 -0.00641 -0.11012 -0.11595 -2.88281 D102 1.42873 0.00017 -0.00683 -0.10920 -0.11538 1.31335 D103 1.43677 -0.00024 -0.00753 -0.12791 -0.13513 1.30164 D104 -0.61815 -0.00054 -0.00738 -0.11630 -0.12261 -0.74077 D105 -2.70575 0.00000 -0.00780 -0.11538 -0.12204 -2.82780 D106 -2.88484 -0.00005 -0.00562 -0.13209 -0.13838 -3.02322 D107 1.34343 -0.00035 -0.00547 -0.12047 -0.12586 1.21756 D108 -0.74417 0.00020 -0.00589 -0.11956 -0.12529 -0.86946 D109 -0.00032 -0.00003 0.00003 -0.00940 -0.00939 -0.00972 D110 3.13234 -0.00028 0.00025 -0.01495 -0.01473 3.11762 D111 -3.11844 0.00051 -0.00254 -0.00386 -0.00641 -3.12485 D112 0.01423 0.00026 -0.00232 -0.00941 -0.01175 0.00248 D113 -0.03033 -0.00060 0.00204 -0.02210 -0.02005 -0.05038 D114 3.12231 -0.00029 0.00179 -0.01525 -0.01345 3.10886 D115 3.09814 -0.00047 -0.00189 -0.00678 -0.00864 3.08950 D116 -0.03242 -0.00016 -0.00214 0.00007 -0.00203 -0.03445 Item Value Threshold Converged? Maximum Force 0.006500 0.002500 NO RMS Force 0.000881 0.001667 YES Maximum Displacement 0.980771 0.010000 NO RMS Displacement 0.230571 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.964257 0.000000 3 P 2.970905 4.940604 0.000000 4 O 1.612440 1.625257 3.414659 0.000000 5 O 1.616444 4.120831 1.634707 2.506988 0.000000 6 O 3.308329 1.598247 5.257765 2.494833 4.605128 7 O 1.600825 3.394289 3.296510 2.476482 2.567405 8 O 3.322613 1.615179 5.908896 2.552560 4.719745 9 O 4.097134 6.167488 1.603831 4.589864 2.495256 10 O 3.416462 4.346346 1.596121 3.061393 2.495547 11 O 8.219784 7.038132 10.494757 8.063330 9.726197 12 O 7.581322 6.289556 9.232841 7.225391 8.861129 13 O 4.817254 4.319078 6.924047 4.872425 6.223906 14 O 1.470149 3.593988 4.151454 2.610329 2.560646 15 O 4.146022 1.469270 5.522041 2.570377 4.970786 16 O 3.558466 5.574873 1.474042 4.200014 2.610116 17 O 7.559967 8.415816 10.196138 8.467508 8.816234 18 N 6.129133 6.098343 8.516399 6.554139 7.581910 19 N 4.185964 4.551464 6.947140 4.759166 5.709305 20 N 5.360290 6.288634 8.108468 6.238527 6.656394 21 N 7.580173 7.918461 10.072217 8.249705 8.979401 22 C 4.590922 2.631896 6.680683 3.854473 5.990047 23 C 6.086125 5.585441 8.268826 6.223752 7.520560 24 C 5.205466 3.910266 7.104143 4.805092 6.557351 25 C 6.847926 5.672022 9.131220 6.663937 8.353428 26 C 6.704173 5.183054 8.656340 6.261940 8.097387 27 C 5.422709 5.685262 8.032731 5.998421 6.900985 28 C 6.481829 7.251972 9.165135 7.334339 7.809104 29 C 6.445496 6.923574 9.064781 7.164400 7.857907 30 C 4.217672 5.032270 7.050074 5.003029 5.625004 31 C 7.384062 7.470069 9.750571 7.906370 8.800809 32 H 2.178941 4.357777 3.388304 3.358200 2.774865 33 H 3.512952 2.186989 6.024571 2.784166 4.741610 34 H 4.247753 4.935979 2.157653 3.822604 3.367049 35 H 4.397937 6.784558 2.165674 5.170759 2.808812 36 H 8.441622 7.397386 10.872667 8.386909 9.987017 37 H 7.811227 6.349747 9.231979 7.310691 8.999786 38 H 3.479068 3.718993 6.167974 3.924365 5.032255 39 H 5.354489 2.932643 7.216929 4.352240 6.647932 40 H 4.707439 2.833514 7.146651 4.095584 6.229497 41 H 6.760807 6.393131 8.678622 6.947844 8.088538 42 H 5.272395 4.131676 6.731196 4.842356 6.435015 43 H 6.509897 5.183277 9.006134 6.266708 8.080061 44 H 7.157271 5.210165 9.118271 6.493629 8.552296 45 H 3.449066 4.467821 6.316321 4.254927 4.802293 46 H 8.217962 8.179952 10.448243 8.676408 9.607203 6 7 8 9 10 6 O 0.000000 7 O 2.942551 0.000000 8 O 2.467485 3.957624 0.000000 9 O 6.710942 4.727091 7.002636 0.000000 10 O 4.877689 3.858688 5.581537 2.490548 0.000000 11 O 5.777657 7.342193 6.692215 12.002938 10.476797 12 O 4.794041 6.459523 6.601395 10.825037 9.046374 13 O 2.877047 3.759969 4.364331 8.436499 7.057718 14 O 4.061739 2.642034 3.248815 4.956678 4.709611 15 O 2.642685 4.647899 2.640670 6.622896 4.524858 16 O 5.468026 3.195794 6.577936 2.627482 2.642174 17 O 7.977384 7.405320 7.255966 11.097933 10.951261 18 N 4.921338 5.221978 5.601911 9.901740 8.918176 19 N 3.917020 3.825086 3.742926 8.161817 7.384304 20 N 6.056363 5.432899 5.140487 9.006169 8.774525 21 N 6.953917 6.863771 7.115621 11.303798 10.669688 22 C 1.440820 4.112988 2.942143 8.145749 6.293931 23 C 4.200391 5.043112 5.393419 9.761408 8.467871 24 C 2.391164 4.275011 4.249929 8.656573 6.916097 25 C 4.393980 6.005128 5.392545 10.633099 9.096099 26 C 3.796543 5.797160 5.318992 10.210687 8.422006 27 C 4.800558 4.800735 4.938619 9.298448 8.515244 28 C 6.766520 6.274162 6.156063 10.151435 9.855057 29 C 6.147647 5.927098 6.015052 10.227782 9.668192 30 C 4.789687 4.277834 3.982432 8.052986 7.610281 31 C 6.314465 6.477716 6.874939 11.096482 10.242251 32 H 3.844323 0.971418 4.811152 4.713826 4.290966 33 H 3.351796 4.475152 0.971146 6.930157 5.685774 34 H 5.311140 4.433880 6.300078 2.945467 0.970546 35 H 7.243010 4.958396 7.489279 0.971023 3.372496 36 H 6.238355 7.650954 6.849733 12.334751 10.932754 37 H 4.889615 6.698604 6.860775 10.829488 8.914919 38 H 2.967586 2.989854 3.192489 7.471119 6.509851 39 H 2.087174 4.977169 3.423211 8.660192 6.603866 40 H 2.070609 4.441714 2.501734 8.532698 6.852680 41 H 4.905546 5.538351 6.369483 10.200361 8.922453 42 H 2.562984 4.175649 4.826828 8.321724 6.498244 43 H 4.139152 5.909383 4.652511 10.444405 8.931549 44 H 4.024216 6.425010 5.336777 10.646763 8.710745 45 H 4.533170 3.872748 3.419106 7.220599 6.844821 46 H 6.909237 7.190652 7.699059 11.843887 10.906311 11 12 13 14 15 11 O 0.000000 12 O 2.741980 0.000000 13 O 3.608601 3.113079 0.000000 14 O 8.292521 8.137308 5.169766 0.000000 15 O 7.855122 6.905157 5.465628 4.849322 0.000000 16 O 10.209212 8.793526 6.619653 4.776331 6.286720 17 O 7.058278 8.771223 6.422667 6.527337 9.778029 18 N 3.181886 4.231344 2.322969 5.976641 7.359089 19 N 5.027244 5.715044 2.810979 3.682760 5.954848 20 N 6.740641 7.934392 5.148253 4.268154 7.662144 21 N 4.476114 6.219186 4.554718 7.063558 9.236344 22 C 4.534133 3.752087 2.414234 5.094217 3.388544 23 C 2.488317 2.824601 1.420314 6.242394 6.694859 24 C 3.653818 2.462794 1.444101 5.766558 4.744735 25 C 1.401332 2.387612 2.325389 6.982580 6.554650 26 C 2.450405 1.415169 2.402864 7.137538 5.840305 27 C 4.239870 5.329620 2.828814 4.993822 7.039541 28 C 6.221696 7.737586 5.257223 5.540369 8.627922 29 C 4.897715 6.407175 4.163425 5.795205 8.284993 30 C 6.246745 7.089978 4.167122 3.264355 6.430558 31 C 3.422454 4.981489 3.658488 7.111503 8.726897 32 H 7.705214 6.872442 4.140851 2.973148 5.613663 33 H 7.553904 7.565928 5.286681 3.213792 2.921342 34 H 10.816271 9.168810 7.437893 5.603269 4.968153 35 H 12.299603 11.220175 8.713540 5.085696 7.376940 36 H 0.970821 3.684725 4.023621 8.346362 8.288830 37 H 3.616623 0.969736 3.711134 8.505181 6.789162 38 H 5.054473 5.256507 2.216996 3.295913 5.138685 39 H 4.882031 3.884848 3.365254 5.935511 3.192258 40 H 4.311400 4.229148 2.605809 4.888411 3.707004 41 H 2.666407 2.548099 2.101179 7.036158 7.456421 42 H 4.424451 2.548554 2.066822 6.076527 4.840654 43 H 2.085983 3.326516 2.593959 6.487569 6.070290 44 H 2.875287 2.086600 3.311359 7.585206 5.627835 45 H 6.987390 7.569214 4.575715 2.311012 5.837415 46 H 3.193596 4.753183 4.112176 8.060127 9.372201 16 17 18 19 20 16 O 0.000000 17 O 10.161888 0.000000 18 N 8.175278 4.604162 0.000000 19 N 6.959483 4.074037 2.485066 0.000000 20 N 8.249682 2.305950 4.092763 2.379102 0.000000 21 N 9.745845 3.067054 2.254966 3.568070 3.771225 22 C 6.796269 7.787266 4.343297 3.883623 6.122176 23 C 7.893584 6.002685 1.444741 3.168579 5.226831 24 C 6.900859 7.654041 3.547363 3.915096 6.279410 25 C 8.908676 6.674174 2.534706 3.945681 5.933902 26 C 8.420277 7.991729 3.693711 4.737162 6.966504 27 C 7.859434 3.601227 1.373239 1.370205 2.735046 28 C 9.133199 1.217364 3.607045 2.858196 1.431810 29 C 8.883450 2.385354 2.218900 2.417083 2.426741 30 C 7.225269 3.471730 3.657210 1.382256 1.287126 31 C 9.339518 4.276823 1.396429 3.544011 4.500283 32 H 2.990837 7.271817 5.318508 4.054440 5.436931 33 H 6.869201 7.497701 6.377539 4.323928 5.329152 34 H 2.789316 11.706809 9.404614 8.057122 9.570749 35 H 2.817115 10.927918 10.004852 8.266712 8.925620 36 H 10.627505 6.394818 3.045352 4.886990 6.310062 37 H 8.794300 9.654013 5.119492 6.408398 8.694612 38 H 6.175770 5.067936 2.780272 1.010728 3.270656 39 H 7.399038 8.755643 5.269461 4.931507 7.112626 40 H 7.361711 7.023376 4.008230 3.314870 5.387152 41 H 8.130374 6.630750 2.067343 4.091992 6.057935 42 H 6.394875 8.474606 4.288444 4.679464 7.056957 43 H 8.954016 6.245538 2.721262 3.493357 5.362041 44 H 9.013065 8.627976 4.579836 5.379009 7.546639 45 H 6.672901 4.365634 4.534892 2.073915 2.062754 46 H 9.938400 5.197805 2.157899 4.535635 5.577939 21 22 23 24 25 21 N 0.000000 22 C 6.423127 0.000000 23 C 3.622874 3.432785 0.000000 24 C 5.777725 1.516166 2.328885 0.000000 25 C 4.366009 3.204147 1.542969 2.363848 0.000000 26 C 5.757521 2.559701 2.345658 1.555775 1.534235 27 C 2.260391 4.463149 2.541412 4.088185 3.436142 28 C 2.585600 6.599607 4.953513 6.483347 5.674239 29 C 1.383242 5.796840 3.625433 5.421720 4.415026 30 C 4.078658 4.958291 4.523629 5.213116 5.238354 31 C 1.305430 5.670355 2.522804 4.809144 3.336041 32 H 6.782945 4.912760 5.290968 4.865063 6.433385 33 H 7.715844 3.898611 6.286811 5.220950 6.287040 34 H 11.242031 6.675359 8.844943 7.195824 9.461719 35 H 11.261790 8.655625 9.979636 9.078156 10.952903 36 H 3.881633 5.037748 2.808087 4.296644 1.934903 37 H 7.162707 3.925060 3.685630 2.780527 3.235291 38 H 4.329897 3.109402 3.009394 3.202104 3.804436 39 H 7.340535 1.096139 4.240299 2.158621 3.703395 40 H 5.878253 1.094802 3.377611 2.159857 3.015137 41 H 3.970144 4.192592 1.097227 2.840327 2.160273 42 H 6.543158 2.151200 3.027707 1.096257 3.266378 43 H 4.366357 2.928359 2.151280 2.631620 1.101781 44 H 6.540467 2.651854 3.336414 2.224214 2.197639 45 H 5.157459 4.960571 5.199095 5.456870 5.861969 46 H 2.131679 6.160642 2.800866 5.114696 3.466981 26 27 28 29 30 26 C 0.000000 27 C 4.542040 0.000000 28 C 6.913242 2.464643 0.000000 29 C 5.702816 1.382257 1.464418 0.000000 30 C 6.068163 2.326181 2.377477 2.714192 0.000000 31 C 4.663827 2.192700 3.578087 2.137817 4.446502 32 H 6.333854 4.894388 6.203437 5.892747 4.416269 33 H 6.269257 5.579172 6.472533 6.533938 4.270999 34 H 8.663914 9.119178 10.591663 10.312034 8.388649 35 H 10.632340 9.358237 10.045934 10.191888 8.069680 36 H 3.269335 3.970215 5.662175 4.388100 5.983149 37 H 1.954161 6.155148 8.589625 7.292497 7.773219 38 H 4.274603 2.076942 3.852524 3.318202 2.096721 39 H 2.761046 5.472677 7.587317 6.776841 5.963549 40 H 2.873760 3.924721 5.869469 5.167824 4.293878 41 H 2.662471 3.343503 5.656387 4.256914 5.421374 42 H 2.191301 4.887272 7.295791 6.226948 5.950672 43 H 2.149468 3.195067 5.236007 4.160916 4.661342 44 H 1.098308 5.299805 7.563212 6.434615 6.632263 45 H 6.487007 3.282221 3.370747 3.799581 1.088096 46 H 4.718400 3.220263 4.605975 3.194160 5.509309 31 32 33 34 35 31 C 0.000000 32 H 6.458374 0.000000 33 H 7.600099 5.287406 0.000000 34 H 10.728933 4.821883 6.474433 0.000000 35 H 11.128053 4.764429 7.412838 3.813876 0.000000 36 H 3.008315 7.973954 7.648895 11.339304 12.585484 37 H 5.930132 7.161780 7.821065 8.947789 11.284687 38 H 4.051794 3.365483 3.895596 7.142073 7.653881 39 H 6.538583 5.823454 4.296145 6.898486 9.256546 40 H 5.279805 5.209827 3.422594 7.348789 8.992705 41 H 2.719724 5.672554 7.281068 9.209180 10.391585 42 H 5.517020 4.727992 5.780098 6.645776 8.770048 43 H 3.599810 6.419021 5.486184 9.384288 10.780559 44 H 5.518288 7.065734 6.244675 8.942678 11.141075 45 H 5.453604 4.098430 3.539351 7.679368 7.267661 46 H 1.081261 7.158172 8.475234 11.323206 11.888127 36 37 38 39 40 36 H 0.000000 37 H 4.576528 0.000000 38 H 5.106011 5.843301 0.000000 39 H 5.469481 3.840597 4.189246 0.000000 40 H 4.625222 4.577762 2.744368 1.785990 0.000000 41 H 3.112017 3.414958 3.909731 4.907236 4.325766 42 H 5.157858 2.565088 3.864530 2.558396 3.058730 43 H 2.245434 4.060344 3.437660 3.448503 2.386067 44 H 3.657651 2.274908 4.915114 2.438538 2.910622 45 H 6.808500 8.157037 2.360506 5.917589 4.353667 46 H 2.845516 5.707000 4.930861 6.938891 5.879207 41 42 43 44 45 41 H 0.000000 42 H 3.219248 0.000000 43 H 3.052499 3.693590 0.000000 44 H 3.730592 2.813423 2.450518 0.000000 45 H 6.114673 6.112148 5.234503 6.972565 0.000000 46 H 2.615215 5.729888 3.981491 5.584961 6.497111 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.474554 0.915659 0.219906 2 15 0 -1.630034 -1.450172 1.793581 3 15 0 -5.006433 0.459832 -1.266057 4 8 0 -2.676211 -0.445915 1.059795 5 8 0 -3.985082 1.239726 -0.255674 6 8 0 -0.644886 -1.815801 0.589341 7 8 0 -1.716897 0.360230 -1.076279 8 8 0 -0.682519 -0.464635 2.653661 9 8 0 -6.346112 1.317034 -1.059328 10 8 0 -5.318975 -0.862338 -0.428330 11 8 0 5.047221 -2.368031 -0.233017 12 8 0 3.143046 -3.872875 -1.508954 13 8 0 1.714570 -1.169287 -0.924721 14 8 0 -1.876701 2.036925 0.959280 15 8 0 -2.311957 -2.537565 2.508642 16 8 0 -4.501452 0.322277 -2.644053 17 8 0 4.127135 4.576766 0.628681 18 7 0 3.504078 0.310577 -0.986787 19 7 0 1.688655 1.322950 0.375159 20 7 0 2.110504 3.554841 1.082853 21 7 0 4.932763 2.053856 -0.918155 22 6 0 0.648646 -2.386331 0.867243 23 6 0 3.117539 -1.074642 -1.124755 24 6 0 1.401711 -2.494677 -0.444212 25 6 0 3.692759 -2.046180 -0.073096 26 6 0 2.758925 -3.241780 -0.301944 27 6 0 2.915632 1.297050 -0.234200 28 6 0 3.422031 3.591565 0.509594 29 6 0 3.791522 2.365873 -0.201515 30 6 0 1.351565 2.520649 0.977253 31 6 0 4.735973 0.845016 -1.369961 32 1 0 -1.705291 0.988084 -1.817438 33 1 0 -1.161814 0.012415 3.350672 34 1 0 -5.712945 -1.558427 -0.978064 35 1 0 -6.312050 2.168085 -1.525631 36 1 0 5.572959 -1.631549 0.118675 37 1 0 2.642669 -4.698629 -1.599181 38 1 0 0.991672 0.622614 0.162284 39 1 0 0.531101 -3.376033 1.323525 40 1 0 1.180261 -1.729581 1.563416 41 1 0 3.423833 -1.415535 -2.121691 42 1 0 0.773321 -2.989549 -1.193884 43 1 0 3.476514 -1.627815 0.922962 44 1 0 2.770552 -3.943463 0.542915 45 1 0 0.340094 2.538222 1.377965 46 1 0 5.415173 0.274468 -1.988257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1776277 0.0767275 0.0638680 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4185.2052696272 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.48446208 A.U. after 14 cycles Convg = 0.4789D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008277971 RMS 0.001849377 Step number 10 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.30D-01 RLast= 9.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00371 0.00659 0.00792 0.01283 0.01352 Eigenvalues --- 0.01435 0.01953 0.02246 0.02280 0.02351 Eigenvalues --- 0.02387 0.02419 0.02567 0.02580 0.02706 Eigenvalues --- 0.02740 0.02866 0.02963 0.03046 0.03479 Eigenvalues --- 0.03882 0.04410 0.05112 0.05218 0.05315 Eigenvalues --- 0.05359 0.05404 0.05420 0.05436 0.05445 Eigenvalues --- 0.05464 0.05475 0.05523 0.05650 0.05735 Eigenvalues --- 0.05787 0.05942 0.07268 0.07602 0.08380 Eigenvalues --- 0.09290 0.09891 0.11612 0.12612 0.13656 Eigenvalues --- 0.13762 0.13799 0.13905 0.14554 0.14698 Eigenvalues --- 0.14804 0.14926 0.15325 0.15930 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16012 Eigenvalues --- 0.16018 0.16383 0.16696 0.16971 0.17790 Eigenvalues --- 0.19746 0.20380 0.21438 0.21537 0.21565 Eigenvalues --- 0.21684 0.21858 0.21990 0.22344 0.23126 Eigenvalues --- 0.23510 0.24078 0.24385 0.24871 0.24987 Eigenvalues --- 0.25010 0.25204 0.25286 0.26243 0.27189 Eigenvalues --- 0.27374 0.27913 0.33907 0.34030 0.34216 Eigenvalues --- 0.34246 0.34275 0.34332 0.36682 0.38589 Eigenvalues --- 0.39053 0.39852 0.41509 0.41639 0.43805 Eigenvalues --- 0.44334 0.46156 0.49271 0.50264 0.51099 Eigenvalues --- 0.51499 0.51671 0.54525 0.55699 0.56847 Eigenvalues --- 0.57653 0.60218 0.61531 0.63695 0.67307 Eigenvalues --- 0.74373 0.76944 0.77139 0.77269 0.80238 Eigenvalues --- 0.92698 0.93291 0.93832 0.95368 0.95622 Eigenvalues --- 0.97578 0.98288 0.98468 0.99790 0.99913 Eigenvalues --- 1.00526 1.026541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.381 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07236333 RMS(Int)= 0.00110115 Iteration 2 RMS(Cart)= 0.00223576 RMS(Int)= 0.00007467 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00007467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007467 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04707 0.00217 0.00000 0.00185 0.00185 3.04892 R2 3.05464 0.00020 0.00000 -0.00046 -0.00046 3.05418 R3 3.02512 0.00155 0.00000 0.00145 0.00145 3.02657 R4 2.77818 0.00016 0.00000 0.00014 0.00014 2.77832 R5 3.07129 0.00530 0.00000 0.00333 0.00333 3.07462 R6 3.02025 0.00236 0.00000 0.00149 0.00149 3.02174 R7 3.05225 0.00017 0.00000 0.00036 0.00036 3.05261 R8 2.77652 -0.00038 0.00000 -0.00024 -0.00024 2.77628 R9 3.08915 0.00199 0.00000 0.00201 0.00201 3.09116 R10 3.03080 -0.00005 0.00000 -0.00031 -0.00031 3.03049 R11 3.01623 0.00056 0.00000 0.00003 0.00003 3.01626 R12 2.78554 0.00087 0.00000 0.00047 0.00047 2.78600 R13 2.72275 0.00392 0.00000 0.00420 0.00420 2.72695 R14 1.83571 0.00211 0.00000 0.00119 0.00119 1.83690 R15 1.83520 0.00151 0.00000 0.00062 0.00062 1.83582 R16 1.83497 0.00160 0.00000 0.00072 0.00072 1.83569 R17 1.83407 0.00158 0.00000 0.00068 0.00068 1.83474 R18 2.64813 -0.00033 0.00000 -0.00037 -0.00037 2.64777 R19 1.83459 -0.00026 0.00000 -0.00023 -0.00023 1.83436 R20 2.67428 -0.00107 0.00000 -0.00000 -0.00000 2.67428 R21 1.83254 -0.00039 0.00000 -0.00036 -0.00036 1.83217 R22 2.68400 0.00453 0.00000 0.00287 0.00294 2.68694 R23 2.72896 0.00440 0.00000 0.00361 0.00374 2.73270 R24 2.30048 0.00082 0.00000 0.00053 0.00053 2.30102 R25 2.73017 0.00368 0.00000 0.00466 0.00466 2.73482 R26 2.59505 0.00397 0.00000 0.00369 0.00368 2.59873 R27 2.63887 0.00115 0.00000 0.00073 0.00072 2.63959 R28 2.58931 0.00071 0.00000 0.00127 0.00128 2.59059 R29 2.61208 0.00294 0.00000 0.00253 0.00253 2.61462 R30 1.91000 0.00114 0.00000 0.00091 0.00091 1.91091 R31 2.70573 -0.00170 0.00000 -0.00169 -0.00169 2.70404 R32 2.43232 0.00149 0.00000 0.00154 0.00155 2.43386 R33 2.61395 -0.00015 0.00000 -0.00015 -0.00014 2.61381 R34 2.46691 -0.00195 0.00000 -0.00133 -0.00133 2.46557 R35 2.86514 0.00345 0.00000 0.00770 0.00770 2.87284 R36 2.07140 -0.00001 0.00000 -0.00018 -0.00018 2.07122 R37 2.06888 -0.00048 0.00000 -0.00108 -0.00108 2.06780 R38 2.91579 -0.00030 0.00000 0.00099 0.00089 2.91668 R39 2.07346 -0.00013 0.00000 -0.00033 -0.00033 2.07313 R40 2.93999 -0.00081 0.00000 -0.00446 -0.00444 2.93555 R41 2.07163 -0.00023 0.00000 -0.00034 -0.00034 2.07129 R42 2.89928 -0.00109 0.00000 0.00050 0.00039 2.89967 R43 2.08206 -0.00051 0.00000 -0.00089 -0.00089 2.08117 R44 2.07550 -0.00030 0.00000 -0.00053 -0.00053 2.07497 R45 2.61209 0.00181 0.00000 0.00197 0.00198 2.61406 R46 2.76735 0.00103 0.00000 0.00051 0.00050 2.76785 R47 2.05620 -0.00025 0.00000 -0.00094 -0.00094 2.05526 R48 2.04329 0.00085 0.00000 0.00079 0.00079 2.04408 A1 1.77795 0.00013 0.00000 0.00127 0.00126 1.77921 A2 1.75989 0.00133 0.00000 0.00660 0.00660 1.76648 A3 2.01853 -0.00018 0.00000 0.00035 0.00035 2.01888 A4 1.84795 -0.00042 0.00000 -0.00119 -0.00120 1.84675 A5 1.95528 -0.00062 0.00000 -0.00315 -0.00316 1.95212 A6 2.07074 -0.00009 0.00000 -0.00275 -0.00276 2.06797 A7 1.77006 0.00145 0.00000 -0.00433 -0.00439 1.76566 A8 1.81419 0.00468 0.00000 0.01324 0.01325 1.82744 A9 1.95873 -0.00416 0.00000 -0.00930 -0.00934 1.94939 A10 1.75099 0.00022 0.00000 0.00613 0.00613 1.75712 A11 2.07541 -0.00109 0.00000 -0.00392 -0.00397 2.07145 A12 2.05409 0.00009 0.00000 0.00061 0.00062 2.05471 A13 1.75914 0.00047 0.00000 0.00190 0.00190 1.76103 A14 1.76516 0.00048 0.00000 0.00300 0.00299 1.76815 A15 1.99137 -0.00075 0.00000 -0.00331 -0.00331 1.98806 A16 1.78393 0.00011 0.00000 0.00111 0.00110 1.78503 A17 2.04489 0.00009 0.00000 -0.00033 -0.00033 2.04456 A18 2.07195 -0.00021 0.00000 -0.00127 -0.00127 2.07068 A19 2.31372 0.00625 0.00000 0.00272 0.00272 2.31644 A20 2.30508 -0.00025 0.00000 -0.00498 -0.00498 2.30010 A21 2.09283 0.00291 0.00000 0.01171 0.01171 2.10453 A22 1.98141 0.00059 0.00000 0.00190 0.00190 1.98331 A23 1.97403 0.00127 0.00000 0.00531 0.00531 1.97934 A24 1.95761 0.00050 0.00000 0.00150 0.00150 1.95911 A25 1.95661 0.00033 0.00000 0.00127 0.00127 1.95788 A26 1.88373 0.00029 0.00000 0.00045 0.00045 1.88418 A27 1.89551 -0.00004 0.00000 0.00023 0.00023 1.89574 A28 1.89866 0.00013 0.00000 0.00599 0.00569 1.90435 A29 2.24778 0.00828 0.00000 0.01640 0.01644 2.26422 A30 2.18557 -0.00720 0.00000 -0.01449 -0.01451 2.17106 A31 1.82706 -0.00109 0.00000 0.00003 -0.00002 1.82704 A32 2.01360 0.00011 0.00000 0.00151 0.00149 2.01509 A33 2.10684 -0.00007 0.00000 0.00256 0.00252 2.10936 A34 2.12229 0.00018 0.00000 0.00008 0.00003 2.12232 A35 2.12688 -0.00034 0.00000 -0.00082 -0.00082 2.12606 A36 1.83777 -0.00001 0.00000 -0.00088 -0.00092 1.83685 A37 1.88323 -0.00008 0.00000 -0.01291 -0.01294 1.87029 A38 1.91935 -0.00254 0.00000 -0.00772 -0.00779 1.91156 A39 1.89764 0.00195 0.00000 0.00756 0.00760 1.90524 A40 1.92709 -0.00020 0.00000 -0.00029 -0.00039 1.92670 A41 1.93020 0.00098 0.00000 0.01044 0.01045 1.94065 A42 1.90605 -0.00010 0.00000 0.00281 0.00280 1.90884 A43 1.89096 0.00692 0.00000 0.01583 0.01603 1.90700 A44 1.80318 0.00041 0.00000 0.01273 0.01244 1.81562 A45 1.96384 -0.00351 0.00000 -0.01347 -0.01337 1.95047 A46 2.02515 -0.00582 0.00000 -0.01366 -0.01359 2.01156 A47 1.88595 0.00001 0.00000 -0.00199 -0.00208 1.88387 A48 1.89609 0.00175 0.00000 0.00010 0.00009 1.89618 A49 1.90692 0.00232 0.00000 0.00440 0.00439 1.91132 A50 1.85685 -0.00266 0.00000 0.00100 0.00080 1.85765 A51 1.88699 0.00106 0.00000 -0.00434 -0.00428 1.88271 A52 1.96982 0.00183 0.00000 0.00786 0.00795 1.97776 A53 1.91672 -0.00283 0.00000 -0.00973 -0.00976 1.90696 A54 1.92390 0.00034 0.00000 0.00078 0.00079 1.92469 A55 2.01215 0.00018 0.00000 -0.00356 -0.00332 2.00883 A56 1.97393 -0.00048 0.00000 -0.00152 -0.00134 1.97259 A57 1.96069 -0.00036 0.00000 -0.00662 -0.00673 1.95396 A58 1.73362 -0.00032 0.00000 0.01066 0.01014 1.74376 A59 1.87960 0.00025 0.00000 0.00122 0.00122 1.88082 A60 1.88735 0.00082 0.00000 0.00207 0.00215 1.88950 A61 1.95298 -0.00136 0.00000 -0.00507 -0.00506 1.94791 A62 1.88550 -0.00280 0.00000 -0.00321 -0.00312 1.88238 A63 1.94799 0.00088 0.00000 -0.00507 -0.00516 1.94282 A64 1.74203 0.00429 0.00000 0.01774 0.01742 1.75945 A65 1.96749 -0.00099 0.00000 -0.00290 -0.00282 1.96467 A66 1.95701 0.00014 0.00000 0.00068 0.00077 1.95778 A67 2.26662 0.00340 0.00000 0.00660 0.00662 2.27324 A68 1.87223 -0.00147 0.00000 -0.00275 -0.00277 1.86946 A69 2.14397 -0.00191 0.00000 -0.00379 -0.00378 2.14018 A70 2.10847 0.00050 0.00000 0.00124 0.00124 2.10971 A71 2.18796 -0.00059 0.00000 -0.00156 -0.00157 2.18639 A72 1.98676 0.00009 0.00000 0.00031 0.00029 1.98705 A73 1.91361 0.00095 0.00000 0.00218 0.00217 1.91577 A74 2.27647 -0.00260 0.00000 -0.00475 -0.00474 2.27173 A75 2.09300 0.00165 0.00000 0.00261 0.00261 2.09562 A76 2.19957 0.00042 0.00000 0.00023 0.00024 2.19980 A77 1.98352 -0.00020 0.00000 -0.00055 -0.00056 1.98295 A78 2.10009 -0.00022 0.00000 0.00035 0.00033 2.10043 A79 1.97406 0.00163 0.00000 0.00144 0.00138 1.97544 A80 2.10494 -0.00082 0.00000 -0.00024 -0.00023 2.10470 A81 2.20414 -0.00081 0.00000 -0.00110 -0.00109 2.20304 D1 3.07409 0.00076 0.00000 0.01522 0.01522 3.08931 D2 1.17240 0.00079 0.00000 0.01423 0.01422 1.18662 D3 -1.08428 -0.00002 0.00000 0.01239 0.01239 -1.07189 D4 -1.14982 -0.00254 0.00000 -0.03734 -0.03734 -1.18716 D5 0.68346 -0.00118 0.00000 -0.03012 -0.03012 0.65334 D6 2.96546 -0.00208 0.00000 -0.03690 -0.03689 2.92857 D7 2.87894 -0.00057 0.00000 -0.00769 -0.00769 2.87125 D8 1.03252 -0.00106 0.00000 -0.01103 -0.01103 1.02149 D9 -1.18144 0.00024 0.00000 -0.00354 -0.00355 -1.18499 D10 -0.96634 -0.00278 0.00000 -0.02697 -0.02693 -0.99327 D11 0.84531 -0.00085 0.00000 -0.01820 -0.01819 0.82712 D12 3.08322 -0.00005 0.00000 -0.01389 -0.01394 3.06928 D13 2.83860 0.00678 0.00000 0.04117 0.04115 2.87975 D14 0.97702 0.00144 0.00000 0.02672 0.02672 1.00374 D15 -1.28855 0.00189 0.00000 0.02330 0.02332 -1.26523 D16 1.11649 -0.00074 0.00000 0.01265 0.01263 1.12913 D17 2.94260 0.00206 0.00000 0.01327 0.01330 2.95590 D18 -1.06142 0.00086 0.00000 0.01370 0.01369 -1.04773 D19 3.02626 0.00013 0.00000 0.00096 0.00097 3.02723 D20 1.19557 -0.00022 0.00000 -0.00143 -0.00143 1.19414 D21 -1.04964 0.00014 0.00000 -0.00000 -0.00000 -1.04965 D22 1.33348 0.00032 0.00000 0.01126 0.01125 1.34474 D23 -3.13405 0.00099 0.00000 0.01520 0.01520 -3.11884 D24 -0.83771 0.00087 0.00000 0.01421 0.01421 -0.82349 D25 -2.85984 0.00102 0.00000 0.01268 0.01268 -2.84716 D26 1.61241 0.00037 0.00000 0.00958 0.00958 1.62199 D27 -0.66748 0.00031 0.00000 0.00999 0.00999 -0.65750 D28 -3.04469 -0.00201 0.00000 -0.01586 -0.01580 -3.06049 D29 1.13556 -0.00023 0.00000 -0.00306 -0.00312 1.13243 D30 -0.95056 0.00022 0.00000 -0.00650 -0.00649 -0.95705 D31 1.38328 0.00017 0.00000 -0.00835 -0.00816 1.37511 D32 -2.92152 -0.00045 0.00000 0.00198 0.00179 -2.91974 D33 -0.77894 -0.00001 0.00000 -0.00154 -0.00154 -0.78047 D34 -1.37774 0.00162 0.00000 0.01372 0.01354 -1.36419 D35 3.00472 -0.00129 0.00000 -0.00306 -0.00289 3.00183 D36 0.84551 -0.00010 0.00000 0.00163 0.00164 0.84715 D37 -2.68062 0.00360 0.00000 0.02721 0.02714 -2.65348 D38 -0.52311 0.00052 0.00000 0.02631 0.02655 -0.49656 D39 1.51854 0.00115 0.00000 0.02747 0.02746 1.54600 D40 2.16649 0.00275 0.00000 0.01415 0.01410 2.18059 D41 0.03504 0.00082 0.00000 0.00162 0.00152 0.03656 D42 -2.03127 0.00130 0.00000 0.00240 0.00236 -2.02892 D43 0.49868 0.00173 0.00000 0.00498 0.00485 0.50353 D44 -1.51879 -0.00013 0.00000 -0.01399 -0.01383 -1.53262 D45 2.63105 0.00160 0.00000 -0.00310 -0.00308 2.62796 D46 -2.90629 0.00144 0.00000 0.01587 0.01571 -2.89059 D47 1.35941 -0.00042 0.00000 -0.00310 -0.00297 1.35645 D48 -0.77393 0.00131 0.00000 0.00779 0.00778 -0.76615 D49 -0.24388 -0.00086 0.00000 -0.00470 -0.00460 -0.24847 D50 2.92668 -0.00137 0.00000 -0.00711 -0.00700 2.91968 D51 3.11939 0.00047 0.00000 -0.01150 -0.01149 3.10790 D52 0.00676 -0.00004 0.00000 -0.01391 -0.01389 -0.00713 D53 -2.93180 -0.00145 0.00000 0.00811 0.00822 -2.92358 D54 0.22039 -0.00075 0.00000 -0.00049 -0.00042 0.21997 D55 -0.00157 -0.00020 0.00000 0.01960 0.01962 0.01805 D56 -3.13256 0.00050 0.00000 0.01100 0.01097 -3.12159 D57 -3.05668 -0.00069 0.00000 -0.00676 -0.00677 -3.06345 D58 0.05199 -0.00009 0.00000 -0.00397 -0.00399 0.04800 D59 -0.21214 0.00012 0.00000 0.00807 0.00809 -0.20405 D60 2.89654 0.00072 0.00000 0.01086 0.01086 2.90740 D61 -0.08134 0.00029 0.00000 0.00246 0.00248 -0.07886 D62 3.05564 0.00045 0.00000 0.00998 0.00999 3.06563 D63 -2.92301 -0.00047 0.00000 -0.01297 -0.01296 -2.93597 D64 0.21397 -0.00031 0.00000 -0.00545 -0.00545 0.20852 D65 -3.13310 0.00008 0.00000 -0.00355 -0.00358 -3.13669 D66 0.01011 0.00008 0.00000 0.00378 0.00377 0.01389 D67 0.05044 -0.00035 0.00000 -0.00275 -0.00274 0.04770 D68 -3.08625 -0.00052 0.00000 -0.01073 -0.01072 -3.09697 D69 0.00857 -0.00034 0.00000 0.00698 0.00696 0.01553 D70 -3.11679 -0.00059 0.00000 0.00334 0.00335 -3.11343 D71 -0.00427 0.00034 0.00000 -0.01651 -0.01651 -0.02078 D72 3.12601 -0.00041 0.00000 -0.00732 -0.00728 3.11872 D73 1.18927 0.00317 0.00000 -0.04936 -0.04933 1.13994 D74 -3.03191 0.00252 0.00000 -0.04030 -0.04035 -3.07226 D75 -0.87769 0.00217 0.00000 -0.04094 -0.04098 -0.91867 D76 -2.99584 -0.00009 0.00000 -0.06693 -0.06687 -3.06271 D77 -0.93384 -0.00074 0.00000 -0.05787 -0.05789 -0.99173 D78 1.22039 -0.00109 0.00000 -0.05851 -0.05852 1.16187 D79 -0.88421 0.00030 0.00000 -0.05670 -0.05663 -0.94085 D80 1.17779 -0.00035 0.00000 -0.04764 -0.04765 1.13014 D81 -2.95117 -0.00071 0.00000 -0.04828 -0.04828 -2.99945 D82 2.91381 -0.00300 0.00000 -0.04332 -0.04335 2.87046 D83 0.79932 -0.00230 0.00000 -0.04673 -0.04676 0.75256 D84 -1.16510 -0.00314 0.00000 -0.05378 -0.05374 -1.21884 D85 -1.30302 0.00271 0.00000 -0.02237 -0.02243 -1.32545 D86 2.86567 0.00341 0.00000 -0.02578 -0.02584 2.83984 D87 0.90126 0.00257 0.00000 -0.03283 -0.03282 0.86844 D88 0.82496 0.00002 0.00000 -0.03449 -0.03447 0.79049 D89 -1.28953 0.00072 0.00000 -0.03790 -0.03788 -1.32741 D90 3.02924 -0.00013 0.00000 -0.04495 -0.04486 2.98438 D91 -1.52748 0.00006 0.00000 -0.03228 -0.03224 -1.55972 D92 0.46364 -0.00142 0.00000 -0.02863 -0.02868 0.43496 D93 2.54297 0.00079 0.00000 -0.01887 -0.01889 2.52408 D94 2.66462 -0.00212 0.00000 -0.04290 -0.04287 2.62175 D95 -1.62744 -0.00360 0.00000 -0.03925 -0.03931 -1.66675 D96 0.45189 -0.00139 0.00000 -0.02949 -0.02952 0.42236 D97 0.51438 -0.00001 0.00000 -0.03646 -0.03645 0.47793 D98 2.50550 -0.00149 0.00000 -0.03281 -0.03288 2.47262 D99 -1.69835 0.00072 0.00000 -0.02305 -0.02310 -1.72146 D100 -0.84040 0.00040 0.00000 0.04221 0.04221 -0.79819 D101 -2.88281 0.00098 0.00000 0.04095 0.04106 -2.84175 D102 1.31335 -0.00036 0.00000 0.03399 0.03403 1.34737 D103 1.30164 0.00020 0.00000 0.04381 0.04388 1.34551 D104 -0.74077 0.00078 0.00000 0.04255 0.04272 -0.69805 D105 -2.82780 -0.00056 0.00000 0.03559 0.03569 -2.79211 D106 -3.02322 0.00059 0.00000 0.05028 0.05022 -2.97300 D107 1.21756 0.00117 0.00000 0.04902 0.04907 1.26663 D108 -0.86946 -0.00017 0.00000 0.04206 0.04204 -0.82743 D109 -0.00972 0.00024 0.00000 0.00488 0.00488 -0.00484 D110 3.11762 0.00041 0.00000 0.00799 0.00799 3.12561 D111 -3.12485 -0.00033 0.00000 0.00247 0.00249 -3.12236 D112 0.00248 -0.00016 0.00000 0.00558 0.00560 0.00809 D113 -0.05038 0.00038 0.00000 0.00650 0.00648 -0.04391 D114 3.10886 0.00012 0.00000 0.00257 0.00256 3.11142 D115 3.08950 0.00038 0.00000 -0.00121 -0.00125 3.08825 D116 -0.03445 0.00013 0.00000 -0.00515 -0.00517 -0.03962 Item Value Threshold Converged? Maximum Force 0.008278 0.002500 NO RMS Force 0.001849 0.001667 NO Maximum Displacement 0.370277 0.010000 NO RMS Displacement 0.072892 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.968536 0.000000 3 P 2.968358 4.964273 0.000000 4 O 1.613419 1.627017 3.432178 0.000000 5 O 1.616200 4.125111 1.635769 2.508845 0.000000 6 O 3.320266 1.599036 5.267616 2.492318 4.613506 7 O 1.601592 3.414983 3.279199 2.484574 2.566661 8 O 3.338561 1.615372 5.937313 2.567273 4.735447 9 O 4.098627 6.175761 1.603664 4.595625 2.497909 10 O 3.416031 4.371730 1.596139 3.082327 2.499457 11 O 8.243662 7.100048 10.443782 8.092814 9.728758 12 O 7.586276 6.285523 9.173310 7.204357 8.844455 13 O 4.804298 4.302031 6.850100 4.838326 6.193727 14 O 1.470222 3.594393 4.145796 2.611519 2.557778 15 O 4.141747 1.469143 5.543914 2.563704 4.963137 16 O 3.550901 5.616602 1.474289 4.228056 2.608434 17 O 7.642651 8.472193 10.246431 8.543096 8.910267 18 N 6.106341 6.089343 8.430718 6.526883 7.545821 19 N 4.224134 4.578370 6.959894 4.791329 5.746708 20 N 5.466121 6.353383 8.198276 6.332331 6.775645 21 N 7.586775 7.932394 10.011488 8.253718 8.976186 22 C 4.622365 2.643323 6.689684 3.864631 6.011048 23 C 6.063159 5.579869 8.178223 6.193235 7.479210 24 C 5.221240 3.912630 7.076040 4.796685 6.558050 25 C 6.876225 5.723518 9.102241 6.691692 8.365938 26 C 6.716666 5.198941 8.626140 6.261347 8.096110 27 C 5.433655 5.696829 7.998042 6.004837 6.906604 28 C 6.555187 7.300886 9.205539 7.399702 7.890036 29 C 6.475135 6.948404 9.044687 7.189471 7.884666 30 C 4.315300 5.089693 7.132101 5.087404 5.729597 31 C 7.360945 7.467840 9.649812 7.882445 8.760597 32 H 2.181349 4.379025 3.354744 3.365577 2.770952 33 H 3.537705 2.190906 6.068755 2.810852 4.768272 34 H 4.242090 4.966917 2.158772 3.845429 3.369742 35 H 4.407126 6.798519 2.166799 5.181994 2.818327 36 H 8.482188 7.481400 10.836730 8.438874 10.007603 37 H 7.811083 6.329233 9.176968 7.278012 8.979458 38 H 3.488886 3.719502 6.165239 3.926206 5.042969 39 H 5.369704 2.938441 7.205836 4.346898 6.647558 40 H 4.771118 2.857713 7.187786 4.134743 6.284975 41 H 6.712644 6.376682 8.545867 6.895151 8.014474 42 H 5.289355 4.125866 6.697965 4.825457 6.433171 43 H 6.595164 5.293587 9.051475 6.359493 8.156567 44 H 7.176171 5.234968 9.116346 6.505677 8.564016 45 H 3.590133 4.537200 6.454482 4.371577 4.953616 46 H 8.176519 8.169123 10.314058 8.635412 9.541853 6 7 8 9 10 6 O 0.000000 7 O 2.971894 0.000000 8 O 2.474541 3.979337 0.000000 9 O 6.712808 4.719076 7.024804 0.000000 10 O 4.862137 3.825610 5.622070 2.491541 0.000000 11 O 5.797668 7.318295 6.808195 11.969913 10.409382 12 O 4.782544 6.463626 6.636533 10.768108 8.929967 13 O 2.844104 3.726842 4.394709 8.377724 6.945662 14 O 4.078120 2.640603 3.263409 4.959721 4.721211 15 O 2.640175 4.664947 2.641226 6.618972 4.553752 16 O 5.499767 3.176067 6.607902 2.627280 2.641406 17 O 8.004420 7.424912 7.336832 11.196480 11.008378 18 N 4.893889 5.157421 5.636119 9.841149 8.815671 19 N 3.939865 3.836406 3.783197 8.195070 7.394407 20 N 6.102792 5.488372 5.212594 9.133775 8.872047 21 N 6.941726 6.814058 7.174049 11.278544 10.601932 22 C 1.443042 4.151836 2.978985 8.151129 6.270889 23 C 4.175507 4.987211 5.434338 9.689002 8.350018 24 C 2.384947 4.293297 4.284962 8.631224 6.842635 25 C 4.413945 5.998922 5.486495 10.618725 9.046949 26 C 3.797188 5.802901 5.362584 10.183968 8.354919 27 C 4.796235 4.769931 4.982561 9.291153 8.473224 28 C 6.791512 6.291596 6.228005 10.233125 9.899451 29 C 6.149758 5.904083 6.074449 10.242919 9.645331 30 C 4.838586 4.338576 4.040021 8.161393 7.697428 31 C 6.287927 6.402323 6.923017 11.025331 10.128499 32 H 3.878588 0.972046 4.835534 4.696806 4.243615 33 H 3.360995 4.501884 0.971476 6.968070 5.753420 34 H 5.289803 4.388845 6.340936 2.952034 0.970905 35 H 7.259357 4.963968 7.514266 0.971406 3.374087 36 H 6.272328 7.631747 6.992391 12.322113 10.889791 37 H 4.871003 6.712628 6.872922 10.769920 8.793085 38 H 2.983502 2.999032 3.192962 7.479696 6.497509 39 H 2.083478 5.002753 3.463207 8.638980 6.558845 40 H 2.077578 4.501396 2.559259 8.576230 6.869115 41 H 4.875842 5.458045 6.401882 10.084212 8.758046 42 H 2.562200 4.210979 4.853108 8.286184 6.400622 43 H 4.210942 5.955151 4.796984 10.505459 8.969843 44 H 4.033537 6.443082 5.371926 10.643182 8.680564 45 H 4.600947 3.980515 3.462992 7.379375 6.989643 46 H 6.872748 7.096017 7.745120 11.737337 10.755208 11 12 13 14 15 11 O 0.000000 12 O 2.717329 0.000000 13 O 3.612193 3.127812 0.000000 14 O 8.365721 8.180478 5.201553 0.000000 15 O 7.930975 6.888851 5.442565 4.841592 0.000000 16 O 10.122104 8.745472 6.536989 4.751866 6.338041 17 O 7.045355 8.799048 6.470748 6.652128 9.841020 18 N 3.179205 4.272158 2.339619 5.999927 7.354806 19 N 5.065882 5.776002 2.878091 3.742347 5.984204 20 N 6.760376 7.984293 5.214470 4.405458 7.729881 21 N 4.448679 6.243680 4.577537 7.121353 9.256375 22 C 4.586560 3.745813 2.422955 5.144383 3.387155 23 C 2.485947 2.863825 1.421868 6.265263 6.691899 24 C 3.658616 2.456598 1.446082 5.811404 4.736570 25 C 1.401138 2.385080 2.338326 7.050225 6.614504 26 C 2.449343 1.415166 2.403215 7.178499 5.857074 27 C 4.253338 5.374103 2.871753 5.043450 7.055695 28 C 6.220281 7.773657 5.309215 5.653529 8.681804 29 C 4.891629 6.440568 4.202066 5.869002 8.315140 30 C 6.281477 7.149660 4.238491 3.384689 6.488328 31 C 3.399467 5.010794 3.666893 7.141609 8.730856 32 H 7.674598 6.891517 4.124099 2.974298 5.630049 33 H 7.682387 7.601953 5.321837 3.233650 2.921643 34 H 10.707545 9.014824 7.293269 5.608227 5.014285 35 H 12.280648 11.192111 8.678989 5.091212 7.376703 36 H 0.970701 3.664088 4.035614 8.439505 8.390803 37 H 3.596857 0.969545 3.720524 8.536873 6.750119 38 H 5.103630 5.331472 2.292965 3.312006 5.141729 39 H 4.977237 3.881222 3.375509 5.973289 3.183344 40 H 4.385164 4.225140 2.648453 4.975279 3.713439 41 H 2.650869 2.621198 2.093193 7.036701 7.442383 42 H 4.407274 2.531783 2.065278 6.120954 4.813876 43 H 2.080831 3.322279 2.636645 6.602341 6.192377 44 H 2.889590 2.082800 3.305807 7.620534 5.662418 45 H 7.029792 7.635348 4.651505 2.468059 5.903272 46 H 3.158189 4.776724 4.105147 8.076807 9.367698 16 17 18 19 20 16 O 0.000000 17 O 10.142740 0.000000 18 N 8.052790 4.603735 0.000000 19 N 6.942066 4.074825 2.491281 0.000000 20 N 8.284742 2.306195 4.097969 2.381174 0.000000 21 N 9.627023 3.060830 2.255735 3.569516 3.769494 22 C 6.821113 7.835647 4.361369 3.940855 6.185520 23 C 7.779362 6.008953 1.447207 3.197816 5.249068 24 C 6.884925 7.687420 3.558214 3.973697 6.335579 25 C 8.856324 6.662217 2.526367 3.981664 5.951549 26 C 8.394868 7.984694 3.695462 4.768310 6.983632 27 C 7.784399 3.603519 1.375189 1.370880 2.739089 28 C 9.113188 1.217645 3.609049 2.858504 1.430915 29 C 8.809080 2.384880 2.219039 2.416099 2.426450 30 C 7.266187 3.472247 3.663691 1.383596 1.287945 31 C 9.188041 4.271165 1.396811 3.547452 4.500383 32 H 2.940863 7.291257 5.257527 4.071911 5.496220 33 H 6.909800 7.604256 6.422020 4.370848 5.420439 34 H 2.786768 11.730366 9.266138 8.046017 9.643918 35 H 2.813772 11.036268 9.961789 8.310439 9.060630 36 H 10.542624 6.375218 3.035314 4.926972 6.329060 37 H 8.768284 9.679625 5.157067 6.464387 8.741063 38 H 6.162102 5.070843 2.790736 1.011212 3.273826 39 H 7.411523 8.819971 5.306691 4.996022 7.185581 40 H 7.406646 7.096849 4.056421 3.395147 5.469849 41 H 7.972581 6.626152 2.067824 4.114962 6.071946 42 H 6.390002 8.521646 4.302413 4.751299 7.131562 43 H 8.970460 6.214702 2.697002 3.533049 5.373232 44 H 9.022207 8.591033 4.565930 5.385573 7.534024 45 H 6.775509 4.366348 4.541859 2.074322 2.063261 46 H 9.752355 5.190758 2.158450 4.540278 5.578030 21 22 23 24 25 21 N 0.000000 22 C 6.449103 0.000000 23 C 3.619809 3.452041 0.000000 24 C 5.788127 1.520241 2.336499 0.000000 25 C 4.339793 3.254512 1.543439 2.379426 0.000000 26 C 5.744556 2.567840 2.356248 1.553424 1.534440 27 C 2.262912 4.498811 2.555330 4.119098 3.444235 28 C 2.582941 6.648561 4.964993 6.521230 5.671400 29 C 1.383168 5.833133 3.631313 5.446840 4.405789 30 C 4.078498 5.025535 4.552130 5.278020 5.270699 31 C 1.304725 5.689063 2.515785 4.811785 3.312383 32 H 6.730804 4.960567 5.241008 4.897039 6.426715 33 H 7.792312 3.933438 6.334287 5.256349 6.388125 34 H 11.133280 6.637526 8.690456 7.096095 9.378607 35 H 11.251041 8.679100 9.927415 9.076649 10.954009 36 H 3.838772 5.106406 2.801906 4.310454 1.934949 37 H 7.186555 3.898908 3.720992 2.767789 3.233215 38 H 4.335441 3.165045 3.047050 3.273585 3.854141 39 H 7.387326 1.096045 4.278639 2.161856 3.788859 40 H 5.935841 1.094232 3.423800 2.170512 3.079383 41 H 3.957998 4.211940 1.097053 2.852179 2.160624 42 H 6.557518 2.147516 3.030893 1.096077 3.270026 43 H 4.314688 3.024825 2.152268 2.679313 1.101310 44 H 6.507281 2.652075 3.339838 2.219908 2.198156 45 H 5.157315 5.033857 5.231351 5.531888 5.902744 46 H 2.130814 6.172016 2.786861 5.105780 3.436704 26 27 28 29 30 26 C 0.000000 27 C 4.550862 0.000000 28 C 6.913758 2.467631 0.000000 29 C 5.699350 1.383302 1.464683 0.000000 30 C 6.097574 2.328982 2.376849 2.713259 0.000000 31 C 4.656183 2.194520 3.576032 2.136452 4.448533 32 H 6.348249 4.867445 6.222473 5.870171 4.482060 33 H 6.314303 5.634928 6.565920 6.610943 4.340103 34 H 8.569442 9.046907 10.604988 10.254767 8.455808 35 H 10.626324 9.364741 10.137833 10.219723 8.184908 36 H 3.268566 3.981832 5.656133 4.375606 6.019070 37 H 1.954172 6.195311 8.622826 7.323158 7.828976 38 H 4.321205 2.079399 3.855085 3.320120 2.098362 39 H 2.796766 5.523333 7.650584 6.830239 6.036563 40 H 2.870304 3.989509 5.943238 5.233458 4.378374 41 H 2.695535 3.350823 5.658763 4.254367 5.443293 42 H 2.189670 4.926753 7.347793 6.261118 6.034560 43 H 2.150906 3.191982 5.216811 4.132271 4.695558 44 H 1.098028 5.285948 7.534557 6.406539 6.634098 45 H 6.524937 3.284191 3.369998 3.798408 1.087599 46 H 4.708296 3.222472 4.603543 3.193081 5.512054 31 32 33 34 35 31 C 0.000000 32 H 6.380066 0.000000 33 H 7.662382 5.315574 0.000000 34 H 10.572611 4.757981 6.544643 0.000000 35 H 11.073147 4.762863 7.449062 3.817207 0.000000 36 H 2.969038 7.943170 7.808835 11.253604 12.583466 37 H 5.959072 7.194952 7.831084 8.792305 11.256724 38 H 4.059625 3.387439 3.896590 7.114811 7.675137 39 H 6.580017 5.856852 4.332051 6.840891 9.253554 40 H 5.331852 5.279447 3.478652 7.348512 9.052908 41 H 2.703713 5.594800 7.318112 9.002552 10.297145 42 H 5.518283 4.781225 5.805028 6.518531 8.764144 43 H 3.554566 6.459357 5.637314 9.394097 10.851213 44 H 5.497957 7.090109 6.280022 8.894477 11.153962 45 H 5.455997 4.212230 3.589835 7.809651 7.430320 46 H 1.081678 7.058234 8.535121 11.124329 11.798949 36 37 38 39 40 36 H 0.000000 37 H 4.558652 0.000000 38 H 5.155305 5.913716 0.000000 39 H 5.583683 3.804589 4.244849 0.000000 40 H 4.722604 4.546801 2.814397 1.787221 0.000000 41 H 3.082767 3.487459 3.945206 4.944669 4.370177 42 H 5.150047 2.546857 3.952065 2.530828 3.063966 43 H 2.239784 4.056261 3.497662 3.583392 2.495686 44 H 3.667390 2.270821 4.938313 2.485708 2.872296 45 H 6.852686 8.219842 2.360915 5.991506 4.434146 46 H 2.788286 5.732688 4.940305 6.975182 5.925105 41 42 43 44 45 41 H 0.000000 42 H 3.223594 0.000000 43 H 3.050831 3.733577 0.000000 44 H 3.762847 2.818260 2.439333 0.000000 45 H 6.142793 6.211625 5.282814 6.983041 0.000000 46 H 2.588722 5.713198 3.931965 5.569717 6.500495 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.489247 0.934634 0.245494 2 15 0 -1.649681 -1.425214 1.838747 3 15 0 -4.969368 0.481906 -1.321408 4 8 0 -2.690201 -0.434121 1.075703 5 8 0 -3.994327 1.246936 -0.253810 6 8 0 -0.649599 -1.799842 0.648619 7 8 0 -1.702798 0.403676 -1.044731 8 8 0 -0.715535 -0.441997 2.716289 9 8 0 -6.335846 1.297282 -1.122317 10 8 0 -5.271786 -0.881175 -0.547966 11 8 0 5.025136 -2.397610 -0.377544 12 8 0 3.068846 -3.935668 -1.468958 13 8 0 1.657318 -1.202285 -0.903793 14 8 0 -1.918778 2.059733 1.000657 15 8 0 -2.348686 -2.510319 2.540405 16 8 0 -4.420690 0.412207 -2.688018 17 8 0 4.242627 4.535350 0.601635 18 7 0 3.453296 0.293747 -1.004647 19 7 0 1.710612 1.347277 0.430486 20 7 0 2.219567 3.564530 1.133867 21 7 0 4.919471 2.007908 -0.986635 22 6 0 0.628289 -2.409252 0.927884 23 6 0 3.054322 -1.090407 -1.143734 24 6 0 1.368769 -2.524714 -0.394799 25 6 0 3.687668 -2.063619 -0.126908 26 6 0 2.733669 -3.256471 -0.273532 27 6 0 2.912087 1.290657 -0.227209 28 6 0 3.507463 3.568988 0.510311 29 6 0 3.814248 2.339284 -0.223861 30 6 0 1.429745 2.550376 1.053386 31 6 0 4.674048 0.810992 -1.444310 32 1 0 -1.693053 1.036134 -1.782820 33 1 0 -1.200079 0.030273 3.413386 34 1 0 -5.623034 -1.567356 -1.138252 35 1 0 -6.315689 2.162269 -1.563928 36 1 0 5.579598 -1.661537 -0.072537 37 1 0 2.560598 -4.760331 -1.509347 38 1 0 0.988943 0.661732 0.252238 39 1 0 0.472845 -3.401634 1.366437 40 1 0 1.178417 -1.781815 1.635715 41 1 0 3.320558 -1.418692 -2.156094 42 1 0 0.728427 -3.033640 -1.124417 43 1 0 3.551829 -1.634641 0.878283 44 1 0 2.775458 -3.929471 0.593065 45 1 0 0.439443 2.588258 1.501424 46 1 0 5.312282 0.233989 -2.099866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1748097 0.0765784 0.0640050 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4176.4880065105 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.48612422 A.U. after 12 cycles Convg = 0.9540D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003070691 RMS 0.000602579 Step number 11 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00399 0.00554 0.00689 0.01224 0.01350 Eigenvalues --- 0.01372 0.01927 0.02224 0.02277 0.02351 Eigenvalues --- 0.02380 0.02399 0.02570 0.02590 0.02680 Eigenvalues --- 0.02752 0.02869 0.02963 0.03062 0.03103 Eigenvalues --- 0.03792 0.04397 0.05164 0.05222 0.05315 Eigenvalues --- 0.05326 0.05408 0.05414 0.05446 0.05450 Eigenvalues --- 0.05463 0.05468 0.05523 0.05661 0.05716 Eigenvalues --- 0.05896 0.06016 0.07133 0.07593 0.08336 Eigenvalues --- 0.09434 0.09884 0.11571 0.12765 0.13687 Eigenvalues --- 0.13735 0.13794 0.13905 0.14557 0.14786 Eigenvalues --- 0.14835 0.15054 0.15385 0.15992 0.15994 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16096 0.16331 0.16785 0.17023 0.17856 Eigenvalues --- 0.20014 0.20608 0.21339 0.21503 0.21586 Eigenvalues --- 0.21693 0.21828 0.22029 0.22357 0.23495 Eigenvalues --- 0.23666 0.24249 0.24376 0.24870 0.24979 Eigenvalues --- 0.25009 0.25279 0.25367 0.27055 0.27287 Eigenvalues --- 0.27820 0.29646 0.33916 0.34030 0.34225 Eigenvalues --- 0.34252 0.34280 0.34348 0.36374 0.38414 Eigenvalues --- 0.38898 0.39851 0.41465 0.41639 0.43176 Eigenvalues --- 0.44235 0.46185 0.49352 0.50242 0.51102 Eigenvalues --- 0.51500 0.51658 0.54542 0.55702 0.56894 Eigenvalues --- 0.58125 0.60177 0.61362 0.63644 0.67178 Eigenvalues --- 0.74563 0.76944 0.77118 0.77245 0.80271 Eigenvalues --- 0.92795 0.93327 0.93987 0.95405 0.95598 Eigenvalues --- 0.97102 0.97721 0.98537 0.99795 0.99862 Eigenvalues --- 1.00369 1.029411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.43505 -0.43505 Cosine: 0.966 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.09412125 RMS(Int)= 0.00221794 Iteration 2 RMS(Cart)= 0.00413379 RMS(Int)= 0.00018628 Iteration 3 RMS(Cart)= 0.00001036 RMS(Int)= 0.00018624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018624 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04892 0.00114 0.00080 0.00224 0.00305 3.05197 R2 3.05418 0.00079 -0.00020 -0.00021 -0.00041 3.05376 R3 3.02657 0.00073 0.00063 0.00237 0.00300 3.02957 R4 2.77832 0.00080 0.00006 0.00092 0.00098 2.77930 R5 3.07462 0.00307 0.00145 0.00580 0.00725 3.08186 R6 3.02174 0.00037 0.00065 0.00147 0.00212 3.02386 R7 3.05261 -0.00103 0.00016 -0.00070 -0.00055 3.05206 R8 2.77628 0.00017 -0.00010 -0.00004 -0.00015 2.77613 R9 3.09116 0.00096 0.00087 0.00364 0.00451 3.09566 R10 3.03049 -0.00028 -0.00014 -0.00084 -0.00098 3.02951 R11 3.01626 0.00043 0.00001 0.00010 0.00012 3.01638 R12 2.78600 0.00092 0.00020 0.00103 0.00123 2.78723 R13 2.72695 0.00134 0.00183 0.00590 0.00772 2.73468 R14 1.83690 0.00148 0.00052 0.00182 0.00234 1.83924 R15 1.83582 0.00116 0.00027 0.00096 0.00123 1.83705 R16 1.83569 0.00119 0.00031 0.00110 0.00142 1.83711 R17 1.83474 0.00117 0.00030 0.00101 0.00131 1.83605 R18 2.64777 -0.00015 -0.00016 0.00005 -0.00011 2.64765 R19 1.83436 -0.00010 -0.00010 -0.00016 -0.00026 1.83410 R20 2.67428 -0.00020 -0.00000 0.00168 0.00168 2.67595 R21 1.83217 -0.00024 -0.00016 -0.00051 -0.00067 1.83150 R22 2.68694 -0.00016 0.00128 -0.00207 -0.00090 2.68604 R23 2.73270 0.00115 0.00163 0.00280 0.00462 2.73732 R24 2.30102 0.00018 0.00023 0.00047 0.00070 2.30172 R25 2.73482 0.00022 0.00203 0.00208 0.00411 2.73893 R26 2.59873 -0.00045 0.00160 -0.00155 0.00006 2.59879 R27 2.63959 0.00051 0.00031 0.00052 0.00084 2.64043 R28 2.59059 -0.00021 0.00056 -0.00020 0.00036 2.59095 R29 2.61462 0.00114 0.00110 0.00271 0.00383 2.61845 R30 1.91091 0.00109 0.00040 0.00170 0.00210 1.91301 R31 2.70404 -0.00034 -0.00074 -0.00135 -0.00210 2.70194 R32 2.43386 0.00040 0.00067 0.00159 0.00227 2.43613 R33 2.61381 0.00045 -0.00006 0.00015 0.00008 2.61388 R34 2.46557 -0.00004 -0.00058 0.00115 0.00058 2.46615 R35 2.87284 0.00036 0.00335 0.00462 0.00797 2.88081 R36 2.07122 -0.00001 -0.00008 -0.00037 -0.00045 2.07078 R37 2.06780 0.00008 -0.00047 -0.00073 -0.00120 2.06660 R38 2.91668 -0.00072 0.00039 0.00020 0.00033 2.91701 R39 2.07313 0.00014 -0.00014 -0.00025 -0.00039 2.07274 R40 2.93555 -0.00040 -0.00193 -0.00940 -0.01111 2.92444 R41 2.07129 -0.00021 -0.00015 -0.00118 -0.00133 2.06996 R42 2.89967 -0.00091 0.00017 -0.00337 -0.00325 2.89642 R43 2.08117 0.00008 -0.00039 -0.00004 -0.00042 2.08075 R44 2.07497 0.00016 -0.00023 0.00019 -0.00004 2.07493 R45 2.61406 -0.00005 0.00086 -0.00015 0.00070 2.61476 R46 2.76785 0.00090 0.00022 0.00062 0.00083 2.76868 R47 2.05526 0.00056 -0.00041 -0.00048 -0.00089 2.05438 R48 2.04408 0.00059 0.00034 0.00088 0.00122 2.04530 A1 1.77921 0.00011 0.00055 0.00051 0.00106 1.78027 A2 1.76648 -0.00052 0.00287 -0.00218 0.00069 1.76718 A3 2.01888 -0.00010 0.00015 0.00009 0.00025 2.01913 A4 1.84675 -0.00015 -0.00052 -0.00036 -0.00088 1.84587 A5 1.95212 0.00037 -0.00137 0.00262 0.00124 1.95336 A6 2.06797 0.00021 -0.00120 -0.00087 -0.00208 2.06590 A7 1.76566 0.00082 -0.00191 -0.00367 -0.00562 1.76004 A8 1.82744 0.00092 0.00576 0.01084 0.01660 1.84404 A9 1.94939 -0.00080 -0.00406 -0.00497 -0.00908 1.94031 A10 1.75712 -0.00152 0.00267 -0.00491 -0.00222 1.75490 A11 2.07145 0.00056 -0.00173 0.00296 0.00118 2.07263 A12 2.05471 0.00016 0.00027 0.00041 0.00070 2.05541 A13 1.76103 0.00028 0.00082 0.00242 0.00324 1.76427 A14 1.76815 0.00004 0.00130 0.00206 0.00335 1.77151 A15 1.98806 -0.00038 -0.00144 -0.00519 -0.00663 1.98143 A16 1.78503 -0.00001 0.00048 0.00167 0.00214 1.78717 A17 2.04456 0.00014 -0.00014 0.00097 0.00082 2.04538 A18 2.07068 -0.00002 -0.00055 -0.00093 -0.00148 2.06919 A19 2.31644 0.00026 0.00118 -0.01057 -0.00939 2.30705 A20 2.30010 -0.00047 -0.00217 -0.01341 -0.01557 2.28453 A21 2.10453 -0.00101 0.00509 -0.00202 0.00307 2.10760 A22 1.98331 0.00010 0.00083 -0.00054 0.00029 1.98360 A23 1.97934 0.00034 0.00231 0.00393 0.00624 1.98558 A24 1.95911 0.00014 0.00065 -0.00047 0.00018 1.95929 A25 1.95788 -0.00001 0.00055 -0.00094 -0.00039 1.95749 A26 1.88418 -0.00001 0.00020 -0.00038 -0.00018 1.88400 A27 1.89574 -0.00011 0.00010 -0.00055 -0.00045 1.89528 A28 1.90435 -0.00026 0.00247 0.00741 0.00844 1.91279 A29 2.26422 0.00023 0.00715 0.00299 0.01007 2.27430 A30 2.17106 -0.00014 -0.00631 -0.00735 -0.01367 2.15738 A31 1.82704 -0.00012 -0.00001 0.00022 0.00014 1.82718 A32 2.01509 -0.00029 0.00065 -0.00013 0.00046 2.01554 A33 2.10936 0.00016 0.00110 0.00457 0.00556 2.11493 A34 2.12232 0.00025 0.00001 -0.00005 -0.00017 2.12215 A35 2.12606 0.00008 -0.00036 0.00054 0.00018 2.12625 A36 1.83685 -0.00028 -0.00040 -0.00120 -0.00167 1.83518 A37 1.87029 0.00236 -0.00563 -0.00003 -0.00571 1.86457 A38 1.91156 -0.00110 -0.00339 -0.00896 -0.01243 1.89913 A39 1.90524 -0.00054 0.00331 0.00169 0.00503 1.91027 A40 1.92670 -0.00047 -0.00017 -0.00212 -0.00241 1.92429 A41 1.94065 -0.00051 0.00455 0.00690 0.01144 1.95209 A42 1.90884 0.00026 0.00122 0.00223 0.00343 1.91228 A43 1.90700 0.00050 0.00698 -0.00560 0.00199 1.90898 A44 1.81562 0.00030 0.00541 0.01414 0.01852 1.83414 A45 1.95047 -0.00038 -0.00582 -0.00449 -0.01020 1.94027 A46 2.01156 -0.00125 -0.00591 -0.01551 -0.02096 1.99060 A47 1.88387 0.00029 -0.00090 0.00324 0.00214 1.88602 A48 1.89618 0.00051 0.00004 0.00810 0.00820 1.90438 A49 1.91132 0.00079 0.00191 0.00552 0.00749 1.91881 A50 1.85765 -0.00056 0.00035 -0.00044 -0.00057 1.85708 A51 1.88271 0.00006 -0.00186 -0.00253 -0.00423 1.87848 A52 1.97776 -0.00014 0.00346 0.00340 0.00706 1.98482 A53 1.90696 -0.00050 -0.00425 -0.01102 -0.01535 1.89161 A54 1.92469 0.00038 0.00034 0.00521 0.00561 1.93030 A55 2.00883 -0.00007 -0.00145 -0.00548 -0.00643 2.00239 A56 1.97259 -0.00020 -0.00058 -0.00188 -0.00200 1.97060 A57 1.95396 0.00010 -0.00293 -0.00364 -0.00680 1.94716 A58 1.74376 0.00000 0.00441 0.00865 0.01193 1.75569 A59 1.88082 0.00012 0.00053 0.00338 0.00397 1.88479 A60 1.88950 0.00005 0.00093 0.00059 0.00166 1.89116 A61 1.94791 -0.00001 -0.00220 -0.00230 -0.00445 1.94347 A62 1.88238 -0.00073 -0.00136 -0.00526 -0.00647 1.87591 A63 1.94282 0.00038 -0.00225 0.00162 -0.00077 1.94205 A64 1.75945 0.00062 0.00758 0.00684 0.01385 1.77330 A65 1.96467 -0.00025 -0.00123 -0.00112 -0.00216 1.96251 A66 1.95778 -0.00005 0.00034 0.00033 0.00086 1.95864 A67 2.27324 -0.00044 0.00288 -0.00040 0.00249 2.27573 A68 1.86946 0.00021 -0.00121 0.00010 -0.00115 1.86831 A69 2.14018 0.00022 -0.00165 0.00026 -0.00135 2.13884 A70 2.10971 0.00031 0.00054 0.00150 0.00205 2.11176 A71 2.18639 -0.00016 -0.00068 -0.00161 -0.00228 2.18411 A72 1.98705 -0.00015 0.00013 0.00014 0.00024 1.98729 A73 1.91577 0.00005 0.00094 0.00100 0.00190 1.91767 A74 2.27173 -0.00017 -0.00206 -0.00139 -0.00342 2.26831 A75 2.09562 0.00012 0.00114 0.00035 0.00150 2.09711 A76 2.19980 0.00003 0.00010 -0.00082 -0.00070 2.19911 A77 1.98295 -0.00014 -0.00025 -0.00154 -0.00180 1.98116 A78 2.10043 0.00011 0.00015 0.00236 0.00249 2.10292 A79 1.97544 0.00016 0.00060 0.00056 0.00098 1.97642 A80 2.10470 -0.00023 -0.00010 -0.00080 -0.00104 2.10366 A81 2.20304 0.00007 -0.00048 0.00018 -0.00043 2.20261 D1 3.08931 0.00073 0.00662 0.05741 0.06404 -3.12983 D2 1.18662 0.00102 0.00619 0.05829 0.06447 1.25110 D3 -1.07189 0.00122 0.00539 0.06106 0.06644 -1.00544 D4 -1.18716 -0.00174 -0.01625 -0.09602 -0.11227 -1.29943 D5 0.65334 -0.00230 -0.01310 -0.09830 -0.11141 0.54193 D6 2.92857 -0.00188 -0.01605 -0.09784 -0.11389 2.81468 D7 2.87125 -0.00043 -0.00335 -0.02068 -0.02403 2.84722 D8 1.02149 -0.00032 -0.00480 -0.02037 -0.02516 0.99633 D9 -1.18499 -0.00085 -0.00154 -0.02296 -0.02451 -1.20950 D10 -0.99327 -0.00025 -0.01172 -0.04030 -0.05195 -1.04522 D11 0.82712 -0.00135 -0.00791 -0.04379 -0.05170 0.77542 D12 3.06928 -0.00101 -0.00607 -0.03875 -0.04488 3.02440 D13 2.87975 0.00126 0.01790 0.06896 0.08686 2.96661 D14 1.00374 0.00048 0.01162 0.05982 0.07145 1.07519 D15 -1.26523 0.00120 0.01015 0.06147 0.07162 -1.19361 D16 1.12913 0.00043 0.00550 0.03893 0.04444 1.17357 D17 2.95590 0.00106 0.00579 0.03629 0.04209 2.99799 D18 -1.04773 0.00062 0.00596 0.03631 0.04224 -1.00549 D19 3.02723 -0.00004 0.00042 0.00079 0.00122 3.02845 D20 1.19414 -0.00011 -0.00062 -0.00211 -0.00274 1.19140 D21 -1.04965 0.00011 -0.00000 0.00072 0.00071 -1.04893 D22 1.34474 0.00057 0.00490 0.03631 0.04120 1.38593 D23 -3.11884 0.00068 0.00661 0.03956 0.04618 -3.07266 D24 -0.82349 0.00076 0.00618 0.04049 0.04668 -0.77681 D25 -2.84716 0.00080 0.00552 0.03486 0.04038 -2.80678 D26 1.62199 0.00050 0.00417 0.03131 0.03547 1.65746 D27 -0.65750 0.00033 0.00435 0.02918 0.03353 -0.62397 D28 -3.06049 -0.00031 -0.00687 -0.02346 -0.03026 -3.09076 D29 1.13243 -0.00052 -0.00136 -0.01589 -0.01733 1.11510 D30 -0.95705 0.00015 -0.00282 -0.01424 -0.01705 -0.97411 D31 1.37511 0.00014 -0.00355 0.01295 0.00982 1.38493 D32 -2.91974 -0.00003 0.00078 0.01913 0.01949 -2.90024 D33 -0.78047 -0.00004 -0.00067 0.01572 0.01505 -0.76542 D34 -1.36419 0.00021 0.00589 -0.00140 0.00420 -1.35999 D35 3.00183 -0.00013 -0.00126 -0.00553 -0.00650 2.99534 D36 0.84715 0.00018 0.00071 -0.00341 -0.00271 0.84444 D37 -2.65348 0.00101 0.01181 0.07920 0.09106 -2.56242 D38 -0.49656 -0.00003 0.01155 0.06612 0.07811 -0.41845 D39 1.54600 0.00056 0.01194 0.08165 0.09346 1.63946 D40 2.18059 0.00010 0.00613 -0.04771 -0.04164 2.13895 D41 0.03656 0.00015 0.00066 -0.05475 -0.05425 -0.01769 D42 -2.02892 -0.00003 0.00102 -0.05931 -0.05834 -2.08726 D43 0.50353 0.00008 0.00211 -0.00377 -0.00203 0.50150 D44 -1.53262 0.00013 -0.00602 -0.00808 -0.01372 -1.54634 D45 2.62796 0.00010 -0.00134 -0.01060 -0.01194 2.61603 D46 -2.89059 -0.00012 0.00683 -0.02855 -0.02209 -2.91268 D47 1.35645 -0.00007 -0.00129 -0.03286 -0.03378 1.32267 D48 -0.76615 -0.00011 0.00338 -0.03538 -0.03200 -0.79815 D49 -0.24847 0.00023 -0.00200 -0.00539 -0.00745 -0.25593 D50 2.91968 0.00036 -0.00304 -0.00379 -0.00692 2.91276 D51 3.10790 0.00042 -0.00500 0.01667 0.01169 3.11959 D52 -0.00713 0.00055 -0.00604 0.01827 0.01222 0.00509 D53 -2.92358 -0.00092 0.00358 -0.01277 -0.00929 -2.93287 D54 0.21997 -0.00001 -0.00018 0.02066 0.02039 0.24036 D55 0.01805 -0.00104 0.00853 -0.03174 -0.02320 -0.00515 D56 -3.12159 -0.00013 0.00477 0.00169 0.00649 -3.11510 D57 -3.06345 -0.00008 -0.00294 0.00083 -0.00215 -3.06559 D58 0.04800 -0.00023 -0.00174 -0.00099 -0.00273 0.04527 D59 -0.20405 0.00044 0.00352 0.01738 0.02093 -0.18312 D60 2.90740 0.00029 0.00473 0.01556 0.02034 2.92774 D61 -0.07886 0.00029 0.00108 0.00619 0.00727 -0.07159 D62 3.06563 0.00006 0.00435 0.00317 0.00751 3.07314 D63 -2.93597 -0.00021 -0.00564 -0.01132 -0.01692 -2.95289 D64 0.20852 -0.00044 -0.00237 -0.01433 -0.01668 0.19184 D65 -3.13669 0.00011 -0.00156 0.00701 0.00545 -3.13124 D66 0.01389 -0.00007 0.00164 0.00305 0.00469 0.01858 D67 0.04770 -0.00015 -0.00119 -0.00735 -0.00854 0.03916 D68 -3.09697 0.00010 -0.00466 -0.00416 -0.00881 -3.10577 D69 0.01553 -0.00067 0.00303 -0.01805 -0.01501 0.00052 D70 -3.11343 -0.00050 0.00146 -0.01465 -0.01320 -3.12663 D71 -0.02078 0.00106 -0.00718 0.03089 0.02368 0.00290 D72 3.11872 0.00008 -0.00317 -0.00478 -0.00801 3.11072 D73 1.13994 0.00006 -0.02146 -0.05521 -0.07656 1.06338 D74 -3.07226 -0.00020 -0.01756 -0.04981 -0.06749 -3.13976 D75 -0.91867 -0.00018 -0.01783 -0.04890 -0.06679 -0.98545 D76 -3.06271 -0.00012 -0.02909 -0.06722 -0.09617 3.12430 D77 -0.99173 -0.00037 -0.02519 -0.06182 -0.08710 -1.07883 D78 1.16187 -0.00035 -0.02546 -0.06091 -0.08640 1.07547 D79 -0.94085 -0.00045 -0.02464 -0.06119 -0.08568 -1.02653 D80 1.13014 -0.00071 -0.02073 -0.05579 -0.07661 1.05353 D81 -2.99945 -0.00068 -0.02101 -0.05488 -0.07591 -3.07536 D82 2.87046 -0.00030 -0.01886 -0.05076 -0.06973 2.80073 D83 0.75256 -0.00003 -0.02034 -0.05146 -0.07193 0.68063 D84 -1.21884 -0.00013 -0.02338 -0.05686 -0.08020 -1.29904 D85 -1.32545 -0.00017 -0.00976 -0.05662 -0.06650 -1.39194 D86 2.83984 0.00010 -0.01124 -0.05733 -0.06870 2.77114 D87 0.86844 0.00000 -0.01428 -0.06272 -0.07697 0.79147 D88 0.79049 -0.00027 -0.01500 -0.05684 -0.07181 0.71868 D89 -1.32741 0.00000 -0.01648 -0.05754 -0.07402 -1.40142 D90 2.98438 -0.00009 -0.01952 -0.06294 -0.08228 2.90210 D91 -1.55972 0.00033 -0.01403 0.02425 0.01028 -1.54945 D92 0.43496 -0.00018 -0.01248 0.02090 0.00833 0.44329 D93 2.52408 0.00002 -0.00822 0.02480 0.01653 2.54061 D94 2.62175 -0.00019 -0.01865 0.01568 -0.00292 2.61883 D95 -1.66675 -0.00070 -0.01710 0.01233 -0.00487 -1.67162 D96 0.42236 -0.00050 -0.01284 0.01623 0.00334 0.42570 D97 0.47793 0.00028 -0.01586 0.02370 0.00783 0.48576 D98 2.47262 -0.00023 -0.01431 0.02035 0.00589 2.47850 D99 -1.72146 -0.00003 -0.01005 0.02425 0.01409 -1.70737 D100 -0.79819 0.00018 0.01836 0.01761 0.03598 -0.76221 D101 -2.84175 0.00018 0.01786 0.01903 0.03709 -2.80467 D102 1.34737 0.00012 0.01480 0.01622 0.03110 1.37847 D103 1.34551 0.00001 0.01909 0.01553 0.03474 1.38026 D104 -0.69805 0.00001 0.01859 0.01695 0.03585 -0.66220 D105 -2.79211 -0.00005 0.01553 0.01414 0.02986 -2.76225 D106 -2.97300 0.00015 0.02185 0.02317 0.04488 -2.92811 D107 1.26663 0.00015 0.02135 0.02459 0.04599 1.31262 D108 -0.82743 0.00010 0.01829 0.02178 0.04000 -0.78743 D109 -0.00484 0.00004 0.00212 -0.00097 0.00116 -0.00367 D110 3.12561 -0.00011 0.00348 -0.00398 -0.00049 3.12512 D111 -3.12236 0.00017 0.00108 0.00049 0.00157 -3.12079 D112 0.00809 0.00002 0.00244 -0.00252 -0.00009 0.00800 D113 -0.04391 -0.00026 0.00282 -0.00631 -0.00349 -0.04739 D114 3.11142 -0.00008 0.00111 -0.00262 -0.00151 3.10991 D115 3.08825 -0.00007 -0.00055 -0.00213 -0.00266 3.08558 D116 -0.03962 0.00011 -0.00225 0.00157 -0.00069 -0.04030 Item Value Threshold Converged? Maximum Force 0.003071 0.002500 NO RMS Force 0.000603 0.001667 YES Maximum Displacement 0.504721 0.010000 NO RMS Displacement 0.095165 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.967388 0.000000 3 P 2.959899 5.039108 0.000000 4 O 1.615032 1.630852 3.482294 0.000000 5 O 1.615981 4.130163 1.638155 2.511007 0.000000 6 O 3.333690 1.600158 5.333558 2.490386 4.641000 7 O 1.603179 3.446272 3.224715 2.487752 2.566890 8 O 3.335074 1.615082 5.982266 2.586458 4.728329 9 O 4.100265 6.200474 1.603146 4.608194 2.502701 10 O 3.407271 4.464338 1.596202 3.142178 2.504801 11 O 8.277527 7.114804 10.443802 8.103464 9.764246 12 O 7.629364 6.293975 9.211288 7.205171 8.896726 13 O 4.838992 4.289110 6.840530 4.827710 6.230202 14 O 1.470740 3.564818 4.132348 2.613541 2.559080 15 O 4.135366 1.469065 5.645931 2.558985 4.961848 16 O 3.530479 5.742457 1.474940 4.308587 2.605388 17 O 7.506272 8.239278 10.096076 8.368824 8.795123 18 N 6.051299 5.974977 8.350498 6.435623 7.509045 19 N 4.130519 4.382678 6.850288 4.644582 5.672160 20 N 5.326455 6.110433 8.050257 6.149393 6.655837 21 N 7.493504 7.769755 9.899091 8.127863 8.906752 22 C 4.671129 2.650113 6.757414 3.878357 6.059264 23 C 6.065173 5.541882 8.148813 6.160940 7.491338 24 C 5.274835 3.918533 7.125999 4.804664 6.616211 25 C 6.917081 5.730769 9.122328 6.703391 8.410918 26 C 6.759124 5.207624 8.670577 6.268246 8.144935 27 C 5.347601 5.527555 7.892521 5.875894 6.841250 28 C 6.424224 7.074542 9.062022 7.229347 7.781286 29 C 6.367878 6.757010 8.921224 7.043967 7.800874 30 C 4.186827 4.851837 6.998355 4.908208 5.622751 31 C 7.297528 7.342434 9.567158 7.785352 8.720882 32 H 2.183902 4.410632 3.246681 3.367060 2.761174 33 H 3.560690 2.195216 6.140325 2.857285 4.781289 34 H 4.214884 5.078504 2.159076 3.908748 3.369824 35 H 4.432044 6.835021 2.166996 5.210108 2.844215 36 H 8.525428 7.499334 10.840607 8.460287 10.052417 37 H 7.860742 6.344963 9.237079 7.283259 9.039962 38 H 3.425160 3.542980 6.079043 3.795103 4.993772 39 H 5.380215 2.927375 7.236818 4.321118 6.648185 40 H 4.865414 2.876715 7.288455 4.189153 6.373616 41 H 6.713957 6.365850 8.514680 6.874399 8.029089 42 H 5.350211 4.129932 6.761276 4.827827 6.502110 43 H 6.679718 5.337981 9.122550 6.419577 8.243392 44 H 7.223165 5.255330 9.184327 6.523640 8.616676 45 H 3.455876 4.282758 6.321265 4.177850 4.839013 46 H 8.125544 8.071105 10.242722 8.556098 9.514420 6 7 8 9 10 6 O 0.000000 7 O 3.023822 0.000000 8 O 2.472896 4.007009 0.000000 9 O 6.745502 4.693280 7.039278 0.000000 10 O 4.877089 3.704232 5.715850 2.493332 0.000000 11 O 5.787752 7.362943 6.860360 11.981473 10.324556 12 O 4.789571 6.539999 6.671249 10.796202 8.833737 13 O 2.807338 3.777914 4.424458 8.384548 6.827044 14 O 4.062404 2.640795 3.224094 4.975912 4.748438 15 O 2.642009 4.692423 2.641462 6.646021 4.697098 16 O 5.635251 3.128050 6.663154 2.628038 2.640855 17 O 7.810029 7.342244 7.063011 11.102116 10.838830 18 N 4.776529 5.131637 5.524268 9.797068 8.654937 19 N 3.751436 3.780549 3.588147 8.123812 7.235268 20 N 5.901295 5.404515 4.932855 9.035336 8.711589 21 N 6.795047 6.761057 6.987865 11.214786 10.429364 22 C 1.447129 4.240368 3.022810 8.189200 6.269821 23 C 4.124018 5.010550 5.417960 9.681474 8.222484 24 C 2.386585 4.384838 4.323035 8.668281 6.780385 25 C 4.402232 6.060876 5.524824 10.645379 8.983146 26 C 3.799410 5.879648 5.398361 10.215654 8.296549 27 C 4.631962 4.719696 4.806946 9.227343 8.307446 28 C 6.598643 6.212101 5.965513 10.142205 9.729920 29 C 5.977136 5.839842 5.858741 10.168414 9.473480 30 C 4.636766 4.263435 3.775539 8.071653 7.541322 31 C 6.169623 6.374436 6.783478 10.984966 9.967046 32 H 3.938277 0.973283 4.865049 4.644362 4.073352 33 H 3.365349 4.547842 0.972125 7.007164 5.900623 34 H 5.301073 4.226740 6.441482 2.970957 0.971597 35 H 7.323491 4.983199 7.531263 0.972155 3.375425 36 H 6.262688 7.681962 7.046926 12.345277 10.820935 37 H 4.892085 6.800917 6.911443 10.808188 8.710044 38 H 2.798726 2.968619 3.045789 7.424915 6.344881 39 H 2.077910 5.053848 3.514184 8.623420 6.521138 40 H 2.084254 4.630222 2.627263 8.655929 6.920322 41 H 4.860096 5.477111 6.400421 10.076920 8.618269 42 H 2.578231 4.318809 4.886331 8.328840 6.314422 43 H 4.233003 6.059850 4.870974 10.580982 8.982585 44 H 4.049209 6.527683 5.415929 10.685772 8.664103 45 H 4.397773 3.907333 3.184196 7.286288 6.845650 46 H 6.780705 7.077548 7.633675 11.706018 10.595634 11 12 13 14 15 11 O 0.000000 12 O 2.689883 0.000000 13 O 3.611589 3.115082 0.000000 14 O 8.402169 8.217891 5.248264 0.000000 15 O 7.938065 6.879504 5.412362 4.808741 0.000000 16 O 10.145806 8.871667 6.560427 4.680463 6.515381 17 O 7.067091 8.814182 6.487674 6.487618 9.591122 18 N 3.189491 4.308732 2.342663 5.937605 7.236282 19 N 5.111861 5.778274 2.903760 3.659370 5.784033 20 N 6.804349 7.989465 5.240928 4.246116 7.471722 21 N 4.449436 6.284456 4.584467 7.004991 9.088000 22 C 4.609936 3.747018 2.434820 5.180325 3.362877 23 C 2.480966 2.894173 1.421390 6.266003 6.646451 24 C 3.655861 2.448656 1.448529 5.859096 4.717456 25 C 1.401078 2.378742 2.354862 7.087920 6.609492 26 C 2.446216 1.416054 2.399827 7.211485 5.848798 27 C 4.282621 5.391300 2.886358 4.952444 6.880772 28 C 6.250108 7.788280 5.328355 5.498949 8.442171 29 C 4.911760 6.463210 4.214673 5.743403 8.115806 30 C 6.330804 7.149550 4.267958 3.251206 6.240693 31 C 3.376443 5.057132 3.667575 7.059025 8.601482 32 H 7.746474 7.001524 4.212501 2.983799 5.656336 33 H 7.738423 7.633424 5.364690 3.224868 2.912902 34 H 10.564114 8.868322 7.113003 5.610694 5.210339 35 H 12.343526 11.283546 8.744989 5.117832 7.407773 36 H 0.970562 3.641547 4.053275 8.486837 8.400735 37 H 3.572002 0.969190 3.705746 8.577368 6.745887 38 H 5.147217 5.329801 2.324925 3.277658 4.961697 39 H 5.056831 3.903799 3.385247 5.981895 3.133084 40 H 4.409811 4.210827 2.708460 5.060878 3.685855 41 H 2.627284 2.714321 2.085531 7.028624 7.433042 42 H 4.399425 2.528670 2.063772 6.176193 4.785811 43 H 2.075916 3.314765 2.699589 6.679326 6.220430 44 H 2.900684 2.083021 3.306263 7.651663 5.666761 45 H 7.081896 7.625370 4.682386 2.337883 5.635984 46 H 3.108274 4.839164 4.098904 8.004095 9.268723 16 17 18 19 20 16 O 0.000000 17 O 9.941045 0.000000 18 N 7.973662 4.602372 0.000000 19 N 6.819356 4.076263 2.492917 0.000000 20 N 8.092806 2.306847 4.099757 2.383633 0.000000 21 N 9.491374 3.055697 2.257095 3.570730 3.768080 22 C 6.960134 7.716646 4.305341 3.842181 6.069122 23 C 7.773838 6.011974 1.449382 3.213543 5.261889 24 C 7.010896 7.646355 3.543673 3.937798 6.295804 25 C 8.909255 6.637556 2.511415 3.998438 5.953115 26 C 8.511829 7.938854 3.684665 4.739627 6.943975 27 C 7.665122 3.604510 1.375220 1.371072 2.741363 28 C 8.926798 1.218016 3.609571 2.859465 1.429804 29 C 8.657406 2.384203 2.218421 2.415701 2.426079 30 C 7.102081 3.473810 3.666675 1.385623 1.289146 31 C 9.099803 4.266919 1.397258 3.548706 4.500338 32 H 2.795198 7.271143 5.284634 4.084420 5.478640 33 H 6.978007 7.327327 6.324489 4.207978 5.145468 34 H 2.777110 11.513064 9.045748 7.841818 9.443630 35 H 2.800933 10.984560 9.974640 8.290091 9.003380 36 H 10.552121 6.411926 3.049579 5.002141 6.401613 37 H 8.939893 9.681810 5.188771 6.450635 8.728488 38 H 6.079500 5.075959 2.797563 1.012323 3.278186 39 H 7.534668 8.715436 5.280701 4.904842 7.070910 40 H 7.553298 6.986015 4.013182 3.340540 5.380964 41 H 7.968690 6.625754 2.071112 4.123636 6.078567 42 H 6.563243 8.513975 4.320618 4.727557 7.111102 43 H 9.061454 6.139794 2.650108 3.558120 5.356701 44 H 9.169893 8.499391 4.534439 5.329730 7.454207 45 H 6.613939 4.369093 4.543960 2.074534 2.065396 46 H 9.682566 5.186420 2.158763 4.541990 5.578341 21 22 23 24 25 21 N 0.000000 22 C 6.366867 0.000000 23 C 3.618769 3.448252 0.000000 24 C 5.765586 1.524459 2.345117 0.000000 25 C 4.304781 3.274186 1.543613 2.387097 0.000000 26 C 5.719929 2.572364 2.366827 1.547548 1.532719 27 C 2.264759 4.408541 2.563344 4.087207 3.438656 28 C 2.581322 6.533712 4.971786 6.482030 5.655977 29 C 1.383208 5.732763 3.634496 5.413005 4.384064 30 C 4.079327 4.914888 4.568685 5.239868 5.284450 31 C 1.305030 5.625621 2.508978 4.796961 3.266337 32 H 6.734447 5.067081 5.304406 5.017682 6.519144 33 H 7.612532 3.968482 6.328258 5.294225 6.428889 34 H 10.901604 6.620947 8.501558 6.993722 9.264175 35 H 11.240919 8.757102 9.977530 9.168725 11.031031 36 H 3.832288 5.134901 2.800509 4.316377 1.934673 37 H 7.223161 3.896224 3.750136 2.757625 3.227170 38 H 4.342515 3.078446 3.068145 3.243621 3.881183 39 H 7.337080 1.095809 4.302954 2.163647 3.855531 40 H 5.851768 1.093598 3.436333 2.181903 3.097878 41 H 3.958095 4.243483 1.096845 2.899143 2.166697 42 H 6.576806 2.139380 3.058978 1.095375 3.279462 43 H 4.215412 3.077631 2.155239 2.716690 1.101086 44 H 6.448538 2.656008 3.343855 2.213135 2.197224 45 H 5.157838 4.924845 5.248540 5.492782 5.923265 46 H 2.131426 6.128836 2.774731 5.102435 3.383728 26 27 28 29 30 26 C 0.000000 27 C 4.522442 0.000000 28 C 6.872540 2.469396 0.000000 29 C 5.664603 1.383674 1.465120 0.000000 30 C 6.062747 2.331195 2.377016 2.713460 0.000000 31 C 4.637948 2.195021 3.574959 2.135362 4.450555 32 H 6.454407 4.879884 6.207364 5.868336 4.477165 33 H 6.345418 5.479292 6.307418 6.405989 4.095499 34 H 8.472360 8.828164 10.388224 10.029580 8.261697 35 H 10.711082 9.354489 10.092038 10.196407 8.139802 36 H 3.263801 4.030750 5.705726 4.408786 6.100114 37 H 1.954395 6.201673 8.623737 7.335935 7.810028 38 H 4.299864 2.083666 3.859584 3.324464 2.101033 39 H 2.840909 5.454651 7.549617 6.753051 5.922743 40 H 2.852746 3.920755 5.841785 5.142252 4.308154 41 H 2.754942 3.355083 5.661699 4.255636 5.453126 42 H 2.188032 4.921962 7.338455 6.261393 6.007899 43 H 2.150472 3.161896 5.160279 4.062757 4.710867 44 H 1.098007 5.228770 7.451318 6.335420 6.564799 45 H 6.489302 3.285078 3.370554 3.798221 1.087131 46 H 4.703283 3.223197 4.602845 3.192623 5.514598 31 32 33 34 35 31 C 0.000000 32 H 6.406247 0.000000 33 H 7.531299 5.361912 0.000000 34 H 10.349336 4.530842 6.702987 0.000000 35 H 11.090550 4.762657 7.480738 3.823434 0.000000 36 H 2.925265 8.021236 7.870144 11.123692 12.655399 37 H 6.004784 7.315218 7.862815 8.667698 11.358858 38 H 4.067764 3.427550 3.788825 6.917584 7.674998 39 H 6.551406 5.924617 4.364631 6.800475 9.276926 40 H 5.264201 5.429492 3.535102 7.379854 9.169087 41 H 2.704746 5.646505 7.323941 8.794943 10.349273 42 H 5.547682 4.921542 5.837907 6.389038 8.870930 43 H 3.448396 6.590263 5.711370 9.364328 10.968310 44 H 5.451858 7.199351 6.312445 8.855058 11.242301 45 H 5.457733 4.209435 3.328858 7.635370 7.378917 46 H 1.082327 7.087673 8.429210 10.899336 11.826840 36 37 38 39 40 36 H 0.000000 37 H 4.535734 0.000000 38 H 5.227075 5.895995 0.000000 39 H 5.668291 3.812398 4.155220 0.000000 40 H 4.756916 4.521089 2.792419 1.788681 0.000000 41 H 3.045008 3.585341 3.960929 5.007168 4.404915 42 H 5.153024 2.538232 3.925882 2.486061 3.066017 43 H 2.228854 4.049009 3.553111 3.684281 2.546014 44 H 3.667854 2.269605 4.895695 2.549646 2.829306 45 H 6.939590 8.188198 2.360163 5.864398 4.378556 46 H 2.692836 5.800410 4.948807 6.972135 5.871117 41 42 43 44 45 41 H 0.000000 42 H 3.301917 0.000000 43 H 3.051214 3.768354 0.000000 44 H 3.818083 2.810154 2.427315 0.000000 45 H 6.153192 6.174348 5.320216 6.914802 0.000000 46 H 2.585769 5.757117 3.820152 5.542464 6.502785 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.507637 0.880896 0.237906 2 15 0 -1.523812 -1.365232 1.908950 3 15 0 -4.960750 0.375194 -1.339278 4 8 0 -2.629159 -0.477761 1.102550 5 8 0 -4.038961 1.129383 -0.214531 6 8 0 -0.526749 -1.756709 0.720204 7 8 0 -1.747326 0.351964 -1.070659 8 8 0 -0.616590 -0.301468 2.717557 9 8 0 -6.387091 1.058658 -1.077545 10 8 0 -5.146595 -1.067859 -0.682831 11 8 0 5.104623 -2.283736 -0.507792 12 8 0 3.177312 -3.939566 -1.390498 13 8 0 1.672910 -1.247923 -0.948263 14 8 0 -1.950038 2.041325 0.948936 15 8 0 -2.164963 -2.441141 2.676737 16 8 0 -4.411867 0.462898 -2.705472 17 8 0 3.997996 4.607917 0.598676 18 7 0 3.384192 0.349553 -1.035768 19 7 0 1.596063 1.320209 0.404739 20 7 0 2.013443 3.554719 1.122000 21 7 0 4.776576 2.125717 -1.004378 22 6 0 0.749093 -2.379978 0.999393 23 6 0 3.060232 -1.054732 -1.189854 24 6 0 1.462035 -2.544586 -0.337990 25 6 0 3.776136 -1.979762 -0.182610 26 6 0 2.856661 -3.205394 -0.222858 27 6 0 2.799625 1.316595 -0.251968 28 6 0 3.300005 3.614514 0.501094 29 6 0 3.657312 2.402313 -0.240174 30 6 0 1.266332 2.507461 1.038506 31 6 0 4.590412 0.915678 -1.456320 32 1 0 -1.804870 0.960181 -1.828313 33 1 0 -1.094234 0.162142 3.426040 34 1 0 -5.412721 -1.736044 -1.336060 35 1 0 -6.452672 1.940357 -1.481764 36 1 0 5.655945 -1.527413 -0.250866 37 1 0 2.701516 -4.783550 -1.365230 38 1 0 0.905876 0.598678 0.237908 39 1 0 0.571185 -3.359403 1.457512 40 1 0 1.318460 -1.750925 1.689371 41 1 0 3.330524 -1.356206 -2.209228 42 1 0 0.814952 -3.124037 -1.005348 43 1 0 3.698604 -1.520748 0.815231 44 1 0 2.953143 -3.826639 0.677345 45 1 0 0.277899 2.497561 1.491005 46 1 0 5.252382 0.371279 -2.117272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1744809 0.0776135 0.0651547 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4188.6294273253 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.48747490 A.U. after 12 cycles Convg = 0.7199D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004029626 RMS 0.000987794 Step number 12 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 5.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00386 0.00483 0.00648 0.01141 0.01338 Eigenvalues --- 0.01362 0.01894 0.02135 0.02272 0.02340 Eigenvalues --- 0.02355 0.02402 0.02543 0.02581 0.02640 Eigenvalues --- 0.02709 0.02865 0.02909 0.03058 0.03103 Eigenvalues --- 0.03756 0.04368 0.05226 0.05249 0.05314 Eigenvalues --- 0.05340 0.05410 0.05442 0.05450 0.05466 Eigenvalues --- 0.05470 0.05521 0.05643 0.05689 0.05773 Eigenvalues --- 0.05925 0.06054 0.07079 0.07601 0.08251 Eigenvalues --- 0.09575 0.10796 0.11583 0.12903 0.13685 Eigenvalues --- 0.13706 0.13840 0.13893 0.14590 0.14784 Eigenvalues --- 0.14917 0.15092 0.15475 0.15988 0.15996 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16035 Eigenvalues --- 0.16153 0.16326 0.16803 0.17110 0.18223 Eigenvalues --- 0.20069 0.20645 0.21313 0.21508 0.21606 Eigenvalues --- 0.21699 0.21836 0.22173 0.22431 0.23501 Eigenvalues --- 0.23573 0.24224 0.24346 0.24866 0.24973 Eigenvalues --- 0.25017 0.25282 0.25469 0.27133 0.27386 Eigenvalues --- 0.27893 0.29085 0.33912 0.34035 0.34226 Eigenvalues --- 0.34269 0.34282 0.34338 0.36272 0.38672 Eigenvalues --- 0.38945 0.39851 0.41522 0.41658 0.43111 Eigenvalues --- 0.44230 0.46239 0.49552 0.50277 0.51102 Eigenvalues --- 0.51500 0.51684 0.54586 0.55896 0.56904 Eigenvalues --- 0.58359 0.60233 0.61301 0.63805 0.67194 Eigenvalues --- 0.76869 0.76988 0.77208 0.77243 0.80570 Eigenvalues --- 0.92930 0.93554 0.94051 0.95393 0.95591 Eigenvalues --- 0.96784 0.97725 0.98538 0.99853 0.99868 Eigenvalues --- 1.00345 1.030161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.694 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.17419 -0.17419 Cosine: 0.976 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.13021019 RMS(Int)= 0.00926896 Iteration 2 RMS(Cart)= 0.01711135 RMS(Int)= 0.00013866 Iteration 3 RMS(Cart)= 0.00035535 RMS(Int)= 0.00005671 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005671 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05197 -0.00000 0.00053 0.00752 0.00805 3.06002 R2 3.05376 0.00096 -0.00007 0.00474 0.00467 3.05843 R3 3.02957 -0.00046 0.00052 0.00683 0.00735 3.03692 R4 2.77930 -0.00025 0.00017 0.00073 0.00090 2.78020 R5 3.08186 0.00140 0.00126 0.01245 0.01372 3.09558 R6 3.02386 0.00031 0.00037 0.00509 0.00546 3.02932 R7 3.05206 -0.00210 -0.00010 0.00163 0.00154 3.05360 R8 2.77613 0.00051 -0.00003 0.00066 0.00063 2.77676 R9 3.09566 -0.00085 0.00079 0.00762 0.00840 3.10407 R10 3.02951 -0.00091 -0.00017 0.00229 0.00212 3.03162 R11 3.01638 0.00027 0.00002 0.00456 0.00458 3.02096 R12 2.78723 0.00105 0.00021 0.00264 0.00285 2.79009 R13 2.73468 0.00035 0.00135 0.00903 0.01037 2.74505 R14 1.83924 0.00090 0.00041 0.00552 0.00592 1.84516 R15 1.83705 0.00063 0.00021 0.00409 0.00430 1.84135 R16 1.83711 0.00054 0.00025 0.00410 0.00434 1.84145 R17 1.83605 0.00051 0.00023 0.00402 0.00424 1.84030 R18 2.64765 0.00034 -0.00002 0.00022 0.00020 2.64785 R19 1.83410 0.00006 -0.00005 -0.00022 -0.00027 1.83383 R20 2.67595 0.00006 0.00029 0.00116 0.00146 2.67741 R21 1.83150 0.00010 -0.00012 -0.00053 -0.00064 1.83086 R22 2.68604 0.00163 -0.00016 -0.00095 -0.00116 2.68488 R23 2.73732 0.00041 0.00081 0.00479 0.00563 2.74295 R24 2.30172 -0.00007 0.00012 -0.00004 0.00008 2.30180 R25 2.73893 0.00131 0.00072 0.00625 0.00696 2.74590 R26 2.59879 -0.00060 0.00001 -0.00179 -0.00177 2.59702 R27 2.64043 0.00033 0.00015 0.00223 0.00239 2.64283 R28 2.59095 -0.00143 0.00006 -0.00135 -0.00126 2.58969 R29 2.61845 0.00011 0.00067 0.00482 0.00551 2.62396 R30 1.91301 -0.00003 0.00037 0.00367 0.00403 1.91704 R31 2.70194 -0.00085 -0.00037 0.00010 -0.00029 2.70165 R32 2.43613 -0.00108 0.00040 -0.00040 -0.00000 2.43613 R33 2.61388 -0.00050 0.00001 0.00103 0.00104 2.61492 R34 2.46615 -0.00069 0.00010 -0.00066 -0.00055 2.46559 R35 2.88081 -0.00092 0.00139 -0.00135 0.00004 2.88085 R36 2.07078 0.00001 -0.00008 -0.00017 -0.00024 2.07054 R37 2.06660 0.00064 -0.00021 0.00068 0.00047 2.06707 R38 2.91701 -0.00020 0.00006 -0.00279 -0.00278 2.91422 R39 2.07274 0.00012 -0.00007 -0.00012 -0.00019 2.07255 R40 2.92444 0.00001 -0.00193 -0.00662 -0.00848 2.91596 R41 2.06996 0.00015 -0.00023 -0.00084 -0.00107 2.06888 R42 2.89642 -0.00140 -0.00057 -0.00574 -0.00631 2.89011 R43 2.08075 0.00014 -0.00007 0.00005 -0.00002 2.08073 R44 2.07493 0.00043 -0.00001 0.00138 0.00137 2.07630 R45 2.61476 0.00046 0.00012 0.00071 0.00082 2.61558 R46 2.76868 0.00029 0.00014 0.00305 0.00317 2.77184 R47 2.05438 -0.00011 -0.00015 0.00126 0.00110 2.05548 R48 2.04530 0.00020 0.00021 0.00266 0.00287 2.04817 A1 1.78027 0.00002 0.00018 -0.00154 -0.00137 1.77891 A2 1.76718 -0.00109 0.00012 -0.00738 -0.00726 1.75991 A3 2.01913 -0.00034 0.00004 -0.00051 -0.00046 2.01866 A4 1.84587 -0.00045 -0.00015 -0.00157 -0.00174 1.84412 A5 1.95336 0.00018 0.00022 0.00413 0.00433 1.95769 A6 2.06590 0.00142 -0.00036 0.00516 0.00479 2.07069 A7 1.76004 0.00181 -0.00098 -0.01176 -0.01272 1.74732 A8 1.84404 0.00034 0.00289 0.01212 0.01498 1.85902 A9 1.94031 -0.00090 -0.00158 -0.00178 -0.00342 1.93690 A10 1.75490 -0.00086 -0.00039 -0.00566 -0.00600 1.74890 A11 2.07263 -0.00030 0.00021 0.00409 0.00427 2.07689 A12 2.05541 0.00022 0.00012 0.00210 0.00220 2.05761 A13 1.76427 -0.00000 0.00056 0.00219 0.00275 1.76702 A14 1.77151 -0.00023 0.00058 0.00097 0.00155 1.77306 A15 1.98143 -0.00002 -0.00115 -0.00629 -0.00745 1.97398 A16 1.78717 -0.00000 0.00037 0.00097 0.00134 1.78851 A17 2.04538 0.00017 0.00014 0.00293 0.00307 2.04846 A18 2.06919 0.00004 -0.00026 -0.00023 -0.00050 2.06870 A19 2.30705 0.00366 -0.00164 -0.00542 -0.00705 2.30000 A20 2.28453 -0.00116 -0.00271 -0.01945 -0.02216 2.26236 A21 2.10760 -0.00323 0.00054 -0.00212 -0.00159 2.10602 A22 1.98360 -0.00011 0.00005 -0.00281 -0.00276 1.98085 A23 1.98558 -0.00032 0.00109 0.00155 0.00264 1.98822 A24 1.95929 -0.00028 0.00003 -0.00352 -0.00349 1.95580 A25 1.95749 -0.00029 -0.00007 -0.00394 -0.00401 1.95348 A26 1.88400 -0.00030 -0.00003 -0.00164 -0.00168 1.88232 A27 1.89528 0.00002 -0.00008 0.00020 0.00012 1.89541 A28 1.91279 -0.00028 0.00147 -0.00279 -0.00169 1.91110 A29 2.27430 0.00210 0.00175 0.01133 0.01305 2.28735 A30 2.15738 -0.00150 -0.00238 -0.00981 -0.01219 2.14519 A31 1.82718 -0.00061 0.00002 -0.00097 -0.00094 1.82625 A32 2.01554 -0.00013 0.00008 -0.00149 -0.00160 2.01394 A33 2.11493 -0.00026 0.00097 0.00480 0.00549 2.12042 A34 2.12215 0.00048 -0.00003 0.00503 0.00471 2.12686 A35 2.12625 -0.00008 0.00003 -0.00021 -0.00017 2.12608 A36 1.83518 -0.00026 -0.00029 -0.00215 -0.00246 1.83272 A37 1.86457 0.00403 -0.00100 -0.00346 -0.00454 1.86003 A38 1.89913 -0.00233 -0.00217 -0.00898 -0.01125 1.88788 A39 1.91027 0.00007 0.00088 0.00654 0.00739 1.91766 A40 1.92429 -0.00202 -0.00042 -0.00868 -0.00918 1.91511 A41 1.95209 -0.00015 0.00199 0.01225 0.01424 1.96633 A42 1.91228 0.00039 0.00060 0.00175 0.00239 1.91466 A43 1.90898 0.00315 0.00035 0.01733 0.01788 1.92686 A44 1.83414 -0.00072 0.00323 -0.00011 0.00297 1.83711 A45 1.94027 -0.00042 -0.00178 -0.00180 -0.00358 1.93669 A46 1.99060 -0.00165 -0.00365 -0.01455 -0.01814 1.97246 A47 1.88602 -0.00127 0.00037 -0.00805 -0.00772 1.87830 A48 1.90438 0.00093 0.00143 0.00749 0.00886 1.91325 A49 1.91881 0.00151 0.00131 0.01038 0.01171 1.93052 A50 1.85708 -0.00019 -0.00010 -0.00169 -0.00197 1.85511 A51 1.87848 0.00040 -0.00074 -0.00217 -0.00285 1.87563 A52 1.98482 -0.00088 0.00123 0.00424 0.00547 1.99029 A53 1.89161 -0.00009 -0.00267 -0.00997 -0.01264 1.87897 A54 1.93030 -0.00066 0.00098 -0.00068 0.00032 1.93061 A55 2.00239 -0.00003 -0.00112 -0.00309 -0.00414 1.99825 A56 1.97060 -0.00135 -0.00035 -0.00335 -0.00359 1.96701 A57 1.94716 0.00026 -0.00118 0.00036 -0.00085 1.94631 A58 1.75569 0.00045 0.00208 -0.00139 0.00047 1.75616 A59 1.88479 -0.00012 0.00069 0.00338 0.00408 1.88887 A60 1.89116 0.00087 0.00029 0.00456 0.00483 1.89599 A61 1.94347 0.00025 -0.00077 0.00085 0.00010 1.94356 A62 1.87591 -0.00072 -0.00113 -0.00323 -0.00431 1.87160 A63 1.94205 0.00029 -0.00013 0.00758 0.00742 1.94947 A64 1.77330 0.00032 0.00241 -0.00185 0.00044 1.77374 A65 1.96251 -0.00031 -0.00038 -0.00117 -0.00152 1.96100 A66 1.95864 0.00015 0.00015 -0.00327 -0.00309 1.95555 A67 2.27573 0.00014 0.00043 -0.00025 0.00016 2.27589 A68 1.86831 0.00023 -0.00020 0.00020 -0.00004 1.86826 A69 2.13884 -0.00036 -0.00023 -0.00017 -0.00039 2.13845 A70 2.11176 0.00010 0.00036 0.00207 0.00243 2.11419 A71 2.18411 0.00028 -0.00040 -0.00015 -0.00055 2.18356 A72 1.98729 -0.00037 0.00004 -0.00184 -0.00185 1.98544 A73 1.91767 -0.00002 0.00033 0.00116 0.00147 1.91915 A74 2.26831 -0.00028 -0.00060 -0.00346 -0.00403 2.26428 A75 2.09711 0.00030 0.00026 0.00226 0.00251 2.09963 A76 2.19911 0.00068 -0.00012 0.00228 0.00219 2.20129 A77 1.98116 -0.00004 -0.00031 -0.00170 -0.00206 1.97909 A78 2.10292 -0.00064 0.00043 -0.00054 -0.00016 2.10276 A79 1.97642 0.00065 0.00017 0.00176 0.00185 1.97827 A80 2.10366 -0.00043 -0.00018 -0.00304 -0.00330 2.10036 A81 2.20261 -0.00022 -0.00008 0.00086 0.00070 2.20332 D1 -3.12983 -0.00014 0.01116 0.05284 0.06400 -3.06583 D2 1.25110 0.00065 0.01123 0.05711 0.06834 1.31944 D3 -1.00544 -0.00009 0.01157 0.05659 0.06816 -0.93728 D4 -1.29943 -0.00155 -0.01956 -0.14669 -0.16625 -1.46568 D5 0.54193 -0.00286 -0.01941 -0.15568 -0.17509 0.36684 D6 2.81468 -0.00125 -0.01984 -0.14730 -0.16714 2.64754 D7 2.84722 -0.00066 -0.00419 -0.03734 -0.04152 2.80571 D8 0.99633 -0.00017 -0.00438 -0.03264 -0.03702 0.95930 D9 -1.20950 -0.00108 -0.00427 -0.04073 -0.04501 -1.25451 D10 -1.04522 -0.00111 -0.00905 -0.08243 -0.09140 -1.13662 D11 0.77542 -0.00133 -0.00901 -0.08922 -0.09827 0.67715 D12 3.02440 -0.00140 -0.00782 -0.07900 -0.08684 2.93756 D13 2.96661 0.00332 0.01513 0.10564 0.12080 3.08741 D14 1.07519 0.00272 0.01245 0.09746 0.10989 1.18508 D15 -1.19361 0.00338 0.01248 0.09671 0.10918 -1.08443 D16 1.17357 -0.00017 0.00774 0.06222 0.07002 1.24358 D17 2.99799 0.00157 0.00733 0.05091 0.05823 3.05621 D18 -1.00549 0.00059 0.00736 0.05298 0.06030 -0.94519 D19 3.02845 0.00019 0.00021 0.00574 0.00596 3.03441 D20 1.19140 0.00025 -0.00048 0.00389 0.00342 1.19482 D21 -1.04893 0.00038 0.00012 0.00729 0.00740 -1.04153 D22 1.38593 0.00061 0.00718 0.05170 0.05888 1.44481 D23 -3.07266 0.00036 0.00804 0.05359 0.06163 -3.01103 D24 -0.77681 0.00054 0.00813 0.05632 0.06446 -0.71236 D25 -2.80678 0.00048 0.00703 0.04841 0.05545 -2.75133 D26 1.65746 0.00055 0.00618 0.04557 0.05174 1.70920 D27 -0.62397 0.00029 0.00584 0.04086 0.04670 -0.57727 D28 -3.09076 -0.00232 -0.00527 -0.06519 -0.07043 3.12200 D29 1.11510 -0.00093 -0.00302 -0.04819 -0.05127 1.06383 D30 -0.97411 -0.00006 -0.00297 -0.04880 -0.05175 -1.02585 D31 1.38493 0.00028 0.00171 0.02863 0.03040 1.41533 D32 -2.90024 -0.00009 0.00340 0.02241 0.02575 -2.87449 D33 -0.76542 0.00025 0.00262 0.02619 0.02880 -0.73662 D34 -1.35999 0.00016 0.00073 0.00597 0.00664 -1.35335 D35 2.99534 0.00004 -0.00113 0.00947 0.00838 3.00372 D36 0.84444 0.00016 -0.00047 0.01092 0.01046 0.85491 D37 -2.56242 -0.00002 0.01586 0.01619 0.03201 -2.53041 D38 -0.41845 -0.00069 0.01361 0.00826 0.02193 -0.39652 D39 1.63946 -0.00021 0.01628 0.01617 0.03235 1.67181 D40 2.13895 0.00052 -0.00725 -0.00583 -0.01309 2.12586 D41 -0.01769 0.00081 -0.00945 -0.01609 -0.02557 -0.04325 D42 -2.08726 0.00147 -0.01016 -0.01331 -0.02347 -2.11073 D43 0.50150 0.00056 -0.00035 -0.05285 -0.05330 0.44820 D44 -1.54634 0.00034 -0.00239 -0.05545 -0.05767 -1.60401 D45 2.61603 0.00116 -0.00208 -0.04964 -0.05179 2.56424 D46 -2.91268 0.00037 -0.00385 -0.05025 -0.05420 -2.96688 D47 1.32267 0.00015 -0.00588 -0.05285 -0.05857 1.26409 D48 -0.79815 0.00096 -0.00557 -0.04704 -0.05269 -0.85084 D49 -0.25593 -0.00024 -0.00130 -0.01174 -0.01307 -0.26899 D50 2.91276 -0.00047 -0.00121 -0.00206 -0.00331 2.90945 D51 3.11959 0.00013 0.00204 -0.01246 -0.01043 3.10916 D52 0.00509 -0.00011 0.00213 -0.00279 -0.00068 0.00441 D53 -2.93287 -0.00013 -0.00162 -0.00816 -0.00982 -2.94270 D54 0.24036 -0.00024 0.00355 0.00531 0.00881 0.24917 D55 -0.00515 0.00014 -0.00404 -0.00400 -0.00804 -0.01319 D56 -3.11510 0.00003 0.00113 0.00947 0.01059 -3.10451 D57 -3.06559 -0.00054 -0.00037 -0.00963 -0.01000 -3.07560 D58 0.04527 -0.00026 -0.00048 -0.02060 -0.02106 0.02421 D59 -0.18312 -0.00007 0.00365 0.02571 0.02939 -0.15373 D60 2.92774 0.00021 0.00354 0.01474 0.01833 2.94608 D61 -0.07159 0.00027 0.00127 0.01591 0.01719 -0.05440 D62 3.07314 -0.00011 0.00131 0.00329 0.00460 3.07775 D63 -2.95289 -0.00008 -0.00295 -0.01955 -0.02248 -2.97538 D64 0.19184 -0.00046 -0.00291 -0.03217 -0.03507 0.15677 D65 -3.13124 0.00023 0.00095 0.00534 0.00630 -3.12493 D66 0.01858 -0.00021 0.00082 -0.00321 -0.00240 0.01617 D67 0.03916 -0.00005 -0.00149 -0.00419 -0.00568 0.03348 D68 -3.10577 0.00035 -0.00153 0.00924 0.00772 -3.09805 D69 0.00052 0.00003 -0.00261 -0.01051 -0.01312 -0.01260 D70 -3.12663 -0.00015 -0.00230 -0.00746 -0.00977 -3.13640 D71 0.00290 -0.00011 0.00413 0.00892 0.01303 0.01593 D72 3.11072 0.00000 -0.00139 -0.00555 -0.00699 3.10372 D73 1.06338 0.00287 -0.01334 -0.04066 -0.05402 1.00935 D74 -3.13976 0.00312 -0.01176 -0.03269 -0.04447 3.09896 D75 -0.98545 0.00160 -0.01163 -0.03809 -0.04973 -1.03519 D76 3.12430 0.00134 -0.01675 -0.05808 -0.07480 3.04950 D77 -1.07883 0.00159 -0.01517 -0.05011 -0.06525 -1.14408 D78 1.07547 0.00007 -0.01505 -0.05551 -0.07052 1.00496 D79 -1.02653 0.00031 -0.01492 -0.05354 -0.06848 -1.09501 D80 1.05353 0.00057 -0.01335 -0.04557 -0.05893 0.99460 D81 -3.07536 -0.00096 -0.01322 -0.05096 -0.06419 -3.13955 D82 2.80073 -0.00069 -0.01215 -0.00251 -0.01469 2.78604 D83 0.68063 0.00066 -0.01253 0.00400 -0.00861 0.67202 D84 -1.29904 -0.00045 -0.01397 -0.00160 -0.01558 -1.31462 D85 -1.39194 0.00179 -0.01158 0.01055 -0.00104 -1.39298 D86 2.77114 0.00314 -0.01197 0.01706 0.00505 2.77618 D87 0.79147 0.00202 -0.01341 0.01146 -0.00193 0.78954 D88 0.71868 -0.00028 -0.01251 -0.00411 -0.01664 0.70204 D89 -1.40142 0.00107 -0.01289 0.00240 -0.01055 -1.41197 D90 2.90210 -0.00004 -0.01433 -0.00319 -0.01753 2.88457 D91 -1.54945 0.00027 0.00179 0.02202 0.02383 -1.52562 D92 0.44329 -0.00029 0.00145 0.01770 0.01916 0.46245 D93 2.54061 -0.00007 0.00288 0.01216 0.01504 2.55565 D94 2.61883 -0.00096 -0.00051 0.00762 0.00712 2.62595 D95 -1.67162 -0.00152 -0.00085 0.00330 0.00245 -1.66916 D96 0.42570 -0.00130 0.00058 -0.00224 -0.00166 0.42404 D97 0.48576 0.00029 0.00136 0.01813 0.01949 0.50526 D98 2.47850 -0.00026 0.00103 0.01381 0.01482 2.49332 D99 -1.70737 -0.00005 0.00245 0.00827 0.01071 -1.69666 D100 -0.76221 0.00003 0.00627 -0.00822 -0.00196 -0.76417 D101 -2.80467 -0.00012 0.00646 -0.00706 -0.00059 -2.80525 D102 1.37847 -0.00001 0.00542 -0.00302 0.00241 1.38088 D103 1.38026 -0.00038 0.00605 -0.01443 -0.00836 1.37190 D104 -0.66220 -0.00053 0.00624 -0.01327 -0.00699 -0.66918 D105 -2.76225 -0.00042 0.00520 -0.00923 -0.00399 -2.76623 D106 -2.92811 -0.00002 0.00782 -0.00973 -0.00194 -2.93005 D107 1.31262 -0.00017 0.00801 -0.00857 -0.00056 1.31205 D108 -0.78743 -0.00006 0.00697 -0.00453 0.00243 -0.78500 D109 -0.00367 0.00005 0.00020 0.00829 0.00851 0.00484 D110 3.12512 0.00020 -0.00009 0.00553 0.00547 3.13059 D111 -3.12079 -0.00017 0.00027 0.01703 0.01731 -3.10348 D112 0.00800 -0.00002 -0.00001 0.01428 0.01427 0.02227 D113 -0.04739 -0.00003 -0.00061 -0.01406 -0.01466 -0.06205 D114 3.10991 -0.00022 -0.00026 -0.01074 -0.01100 3.09891 D115 3.08558 0.00043 -0.00046 -0.00509 -0.00553 3.08006 D116 -0.04030 0.00023 -0.00012 -0.00176 -0.00187 -0.04217 Item Value Threshold Converged? Maximum Force 0.004030 0.002500 NO RMS Force 0.000988 0.001667 YES Maximum Displacement 1.027950 0.010000 NO RMS Displacement 0.138691 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.973246 0.000000 3 P 2.950995 5.146328 0.000000 4 O 1.619292 1.638110 3.562828 0.000000 5 O 1.618450 4.138851 1.642602 2.514845 0.000000 6 O 3.366966 1.603047 5.408673 2.485049 4.671581 7 O 1.607070 3.478742 3.154209 2.486605 2.570262 8 O 3.321339 1.615897 6.039179 2.607558 4.723681 9 O 4.105580 6.244041 1.604266 4.637037 2.509853 10 O 3.398273 4.616352 1.598625 3.252681 2.511721 11 O 8.395280 7.122709 10.453198 8.126223 9.861834 12 O 7.723638 6.296639 9.219185 7.194194 8.957541 13 O 4.965699 4.306043 6.850038 4.853652 6.332786 14 O 1.471217 3.541292 4.107076 2.617229 2.565287 15 O 4.135506 1.469398 5.807976 2.562394 4.964058 16 O 3.503944 5.902125 1.476450 4.422337 2.604059 17 O 7.692350 8.294815 10.162471 8.509974 9.029719 18 N 6.207864 5.996137 8.364668 6.497487 7.663133 19 N 4.242876 4.459616 6.826832 4.738622 5.780679 20 N 5.472079 6.195173 8.077308 6.293052 6.834871 21 N 7.686025 7.797633 9.948228 8.226301 9.121310 22 C 4.747273 2.656162 6.829732 3.887313 6.113527 23 C 6.194785 5.552043 8.148342 6.189415 7.603652 24 C 5.372400 3.922012 7.164186 4.806103 6.685973 25 C 7.031626 5.738261 9.141569 6.726651 8.505246 26 C 6.857183 5.213213 8.701578 6.271846 8.214084 27 C 5.500952 5.571386 7.903315 5.963351 6.997986 28 C 6.599115 7.135205 9.108282 7.362452 7.991309 29 C 6.545095 6.798773 8.958037 7.151098 7.998973 30 C 4.306029 4.950959 6.995757 5.042173 5.757747 31 C 7.480402 7.356940 9.607578 7.860176 8.914506 32 H 2.187964 4.446045 3.086551 3.363613 2.747472 33 H 3.575806 2.199371 6.242002 2.914464 4.807766 34 H 4.178380 5.256407 2.160241 4.025574 3.368756 35 H 4.466481 6.888795 2.167358 5.254808 2.879565 36 H 8.653770 7.506798 10.857255 8.495497 10.167718 37 H 7.939495 6.344986 9.246618 7.258046 9.079961 38 H 3.516875 3.636915 6.038298 3.877755 5.068320 39 H 5.399023 2.900503 7.269132 4.272547 6.633251 40 H 4.997187 2.910244 7.406552 4.257123 6.487578 41 H 6.844791 6.379875 8.498871 6.897381 8.141270 42 H 5.431660 4.117528 6.789867 4.799608 6.551024 43 H 6.795888 5.353674 9.162589 6.460694 8.344978 44 H 7.311334 5.263109 9.236210 6.528185 8.675836 45 H 3.525186 4.415247 6.291802 4.324153 4.926768 46 H 8.310106 8.075135 10.284727 8.619225 9.708440 6 7 8 9 10 6 O 0.000000 7 O 3.085832 0.000000 8 O 2.469559 4.000140 0.000000 9 O 6.772572 4.657057 7.077276 0.000000 10 O 4.886635 3.524944 5.852539 2.497431 0.000000 11 O 5.766301 7.468847 6.940696 12.004256 10.154050 12 O 4.796212 6.665114 6.738990 10.767387 8.612871 13 O 2.787709 3.896718 4.496944 8.409681 6.643077 14 O 4.084306 2.648352 3.177846 4.997664 4.774834 15 O 2.648140 4.735602 2.644201 6.705552 4.955522 16 O 5.800486 3.086592 6.702158 2.632735 2.643857 17 O 7.782449 7.395492 7.134008 11.330075 10.855977 18 N 4.742282 5.232275 5.592484 9.882573 8.502741 19 N 3.744403 3.765028 3.716060 8.188876 7.160364 20 N 5.894021 5.396109 5.039167 9.204848 8.740923 21 N 6.758017 6.869340 7.051164 11.379101 10.331244 22 C 1.452619 4.344747 3.084345 8.215071 6.246066 23 C 4.094964 5.118299 5.486711 9.714140 8.027106 24 C 2.386915 4.512508 4.383493 8.674841 6.638884 25 C 4.378787 6.167042 5.601557 10.673252 8.836953 26 C 3.799480 6.000737 5.471804 10.216453 8.148516 27 C 4.604319 4.778476 4.893566 9.330659 8.209150 28 C 6.575947 6.254698 6.048820 10.332352 9.724959 29 C 5.944744 5.911640 5.933665 10.324672 9.406871 30 C 4.640958 4.223823 3.910153 8.186943 7.546622 31 C 6.129723 6.499307 6.839582 11.114620 9.826560 32 H 4.012867 0.976418 4.866588 4.559678 3.801767 33 H 3.368914 4.565395 0.974401 7.093058 6.122478 34 H 5.305657 3.990431 6.576801 2.998447 0.973843 35 H 7.393223 5.009686 7.566992 0.974454 3.377724 36 H 6.233410 7.786093 7.123940 12.393097 10.671931 37 H 4.909415 6.924655 6.975924 10.757036 8.486518 38 H 2.814338 2.936775 3.193862 7.450337 6.244914 39 H 2.074398 5.117418 3.569831 8.578476 6.468559 40 H 2.094500 4.768289 2.733644 8.749237 6.970998 41 H 4.845524 5.593158 6.468597 10.093546 8.369270 42 H 2.588632 4.456509 4.925724 8.302875 6.116865 43 H 4.207956 6.156680 4.956505 10.635172 8.902987 44 H 4.058839 6.645906 5.493267 10.690521 8.571084 45 H 4.423650 3.800420 3.356270 7.371804 6.884032 46 H 6.738606 7.219407 7.682737 11.828465 10.425074 11 12 13 14 15 11 O 0.000000 12 O 2.678819 0.000000 13 O 3.607803 3.098123 0.000000 14 O 8.596152 8.368891 5.443685 0.000000 15 O 7.899028 6.832959 5.394116 4.766712 0.000000 16 O 10.211893 9.030408 6.633489 4.567928 6.760701 17 O 7.044550 8.802196 6.519124 6.779863 9.636786 18 N 3.170689 4.296071 2.359938 6.189660 7.226603 19 N 5.162138 5.810467 2.934270 3.872872 5.858466 20 N 6.829579 8.008666 5.277325 4.498617 7.563351 21 N 4.394317 6.254453 4.607048 7.306259 9.084594 22 C 4.607118 3.749468 2.447196 5.274669 3.324511 23 C 2.476506 2.882026 1.420776 6.477305 6.619490 24 C 3.648763 2.445581 1.451508 5.998743 4.676137 25 C 1.401184 2.372851 2.355851 7.271187 6.572468 26 C 2.440565 1.416824 2.396750 7.360432 5.804420 27 C 4.292891 5.395843 2.913374 5.209447 6.906588 28 C 6.246585 7.787929 5.361718 5.784101 8.494706 29 C 4.894037 6.452160 4.241249 6.031172 8.137829 30 C 6.376437 7.183047 4.304429 3.478056 6.349580 31 C 3.302410 5.019287 3.683130 7.343602 8.578015 32 H 7.911180 7.180037 4.384710 3.007992 5.697796 33 H 7.825090 7.694215 5.455266 3.197461 2.899342 34 H 10.287485 8.564172 6.824726 5.595895 5.547374 35 H 12.460477 11.356771 8.862819 5.152613 7.461770 36 H 0.970421 3.632526 4.060066 8.696528 8.361663 37 H 3.562642 0.968850 3.685451 8.704697 6.695455 38 H 5.207979 5.374263 2.359147 3.455620 5.052141 39 H 5.090021 3.918478 3.389020 6.020276 3.050911 40 H 4.406818 4.204515 2.764904 5.218889 3.656685 41 H 2.624526 2.714303 2.082420 7.242742 7.410496 42 H 4.396318 2.529945 2.063826 6.294456 4.726336 43 H 2.075410 3.312852 2.712108 6.858390 6.194564 44 H 2.893777 2.089401 3.307698 7.778694 5.621149 45 H 7.145188 7.673552 4.718687 2.497934 5.793781 46 H 2.993096 4.780862 4.105582 8.288761 9.227084 16 17 18 19 20 16 O 0.000000 17 O 9.810850 0.000000 18 N 7.961035 4.603043 0.000000 19 N 6.682077 4.080111 2.491552 0.000000 20 N 7.913401 2.308318 4.101192 2.387580 0.000000 21 N 9.449913 3.053279 2.259300 3.571456 3.767370 22 C 7.130813 7.733785 4.309713 3.922499 6.128473 23 C 7.813098 6.018555 1.453066 3.229984 5.276708 24 C 7.170638 7.660202 3.549070 3.988202 6.335307 25 C 8.985978 6.626589 2.498339 4.055873 5.984599 26 C 8.659914 7.934588 3.677723 4.799649 6.981913 27 C 7.588553 3.607270 1.374284 1.370404 2.743916 28 C 8.794103 1.218061 3.611574 2.863221 1.429651 29 C 8.571977 2.385429 2.217982 2.415239 2.425901 30 C 6.918413 3.474683 3.667193 1.388539 1.289145 31 C 9.101427 4.264173 1.398525 3.547620 4.499503 32 H 2.609536 7.365192 5.451152 4.087502 5.480713 33 H 7.037840 7.469431 6.428723 4.389451 5.332806 34 H 2.765842 11.384732 8.758271 7.653744 9.348009 35 H 2.785576 11.275036 10.154767 8.405585 9.208204 36 H 10.595455 6.389053 3.039902 5.057904 6.429701 37 H 9.133943 9.672750 5.176666 6.485565 8.752140 38 H 5.959560 5.084883 2.800709 1.014456 3.286384 39 H 7.698927 8.752800 5.298841 4.998800 7.150660 40 H 7.724537 7.041990 4.053597 3.503550 5.501477 41 H 8.012988 6.620186 2.068569 4.112524 6.071431 42 H 6.770747 8.538505 4.337424 4.762178 7.147293 43 H 9.129290 6.125034 2.633908 3.645084 5.403439 44 H 9.343966 8.489268 4.523808 5.409581 7.503854 45 H 6.380155 4.370859 4.544466 2.076178 2.065796 46 H 9.716387 5.185480 2.159168 4.540943 5.578853 21 22 23 24 25 21 N 0.000000 22 C 6.360060 0.000000 23 C 3.620150 3.450685 0.000000 24 C 5.763537 1.524478 2.345663 0.000000 25 C 4.267014 3.271706 1.542139 2.381458 0.000000 26 C 5.691451 2.573189 2.363594 1.543061 1.529383 27 C 2.266732 4.439434 2.573554 4.109923 3.455366 28 C 2.580909 6.563793 4.982353 6.504499 5.661173 29 C 1.383756 5.746756 3.640120 5.424440 4.375431 30 C 4.078278 4.998538 4.586208 5.292554 5.336076 31 C 1.304736 5.607908 2.505095 4.786654 3.211810 32 H 6.913498 5.198135 5.474924 5.188013 6.680264 33 H 7.725412 4.014993 6.417514 5.351428 6.511368 34 H 10.650359 6.576288 8.185182 6.790669 9.023620 35 H 11.501853 8.838473 10.108736 9.258589 11.145833 36 H 3.776005 5.127885 2.808419 4.310651 1.933543 37 H 7.194634 3.898996 3.736719 2.751920 3.222094 38 H 4.348565 3.191400 3.088040 3.313126 3.952191 39 H 7.346616 1.095680 4.316638 2.156896 3.885400 40 H 5.872432 1.093848 3.469496 2.192155 3.101128 41 H 3.956429 4.255432 1.096746 2.912531 2.171850 42 H 6.593062 2.129578 3.066650 1.094806 3.277869 43 H 4.164317 3.079204 2.156995 2.715065 1.101075 44 H 6.406379 2.656754 3.340942 2.208625 2.192627 45 H 5.157001 5.037315 5.268121 5.559470 5.991726 46 H 2.132855 6.096663 2.763057 5.079633 3.305135 26 27 28 29 30 26 C 0.000000 27 C 4.541210 0.000000 28 C 6.883517 2.473016 0.000000 29 C 5.661614 1.384105 1.466795 0.000000 30 C 6.121375 2.331927 2.376765 2.711527 0.000000 31 C 4.597665 2.194498 3.574213 2.133564 4.449432 32 H 6.623779 4.987041 6.286639 5.994283 4.437501 33 H 6.410502 5.614793 6.460517 6.538016 4.308365 34 H 8.256689 8.599320 10.243806 9.820401 8.154110 35 H 10.798060 9.533001 10.342212 10.431075 8.284381 36 H 3.255281 4.047982 5.704425 4.394673 6.149010 37 H 1.954909 6.207563 8.626412 7.326815 7.848386 38 H 4.378394 2.087948 3.868186 3.329295 2.108134 39 H 2.865521 5.501695 7.599838 6.785284 6.023944 40 H 2.842974 4.005425 5.918665 5.197929 4.467663 41 H 2.764370 3.347443 5.656470 4.249226 5.444740 42 H 2.183872 4.946194 7.366939 6.282444 6.048798 43 H 2.151138 3.187176 5.168028 4.051545 4.787959 44 H 1.098732 5.251430 7.462414 6.328524 6.643694 45 H 6.568374 3.285533 3.370717 3.796629 1.087715 46 H 4.640650 3.223050 4.603785 3.192659 5.514368 31 32 33 34 35 31 C 0.000000 32 H 6.609248 0.000000 33 H 7.626890 5.385096 0.000000 34 H 10.059915 4.174035 6.929280 0.000000 35 H 11.325501 4.754131 7.548305 3.832278 0.000000 36 H 2.850483 8.186830 7.959264 10.861659 12.795381 37 H 5.968550 7.487112 7.913600 8.379326 11.408136 38 H 4.072208 3.408258 3.975802 6.716527 7.750087 39 H 6.547139 6.011605 4.391257 6.756414 9.283250 40 H 5.268434 5.598614 3.622795 7.397775 9.311499 41 H 2.707240 5.829771 7.412041 8.408547 10.477605 42 H 5.559250 5.102751 5.871987 6.135349 8.938999 43 H 3.379273 6.735640 5.802725 9.202540 11.094234 44 H 5.396439 7.359790 6.370735 8.720242 11.321236 45 H 5.456964 4.074228 3.596500 7.576065 7.466713 46 H 1.083846 7.315457 8.512442 10.574877 12.066246 36 37 38 39 40 36 H 0.000000 37 H 4.526534 0.000000 38 H 5.291235 5.943426 0.000000 39 H 5.698285 3.821329 4.268512 0.000000 40 H 4.751339 4.509218 2.997033 1.790287 0.000000 41 H 3.055205 3.582913 3.951784 5.025283 4.441075 42 H 5.153616 2.530304 3.969842 2.440328 3.066362 43 H 2.218339 4.049579 3.657447 3.729381 2.550860 44 H 3.650491 2.280447 4.999204 2.591429 2.796975 45 H 7.004983 8.243152 2.364321 5.994414 4.575352 46 H 2.574425 5.743952 4.952175 6.949976 5.852688 41 42 43 44 45 41 H 0.000000 42 H 3.327132 0.000000 43 H 3.055302 3.767843 0.000000 44 H 3.826916 2.801768 2.425455 0.000000 45 H 6.143589 6.221625 5.421765 7.024416 0.000000 46 H 2.589458 5.760857 3.728421 5.459429 6.502616 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628000 0.845400 0.361880 2 15 0 -1.496610 -1.402162 1.945740 3 15 0 -4.955984 0.419276 -1.400868 4 8 0 -2.654394 -0.580840 1.128202 5 8 0 -4.174620 1.014046 -0.084107 6 8 0 -0.475510 -1.714397 0.750071 7 8 0 -1.830529 0.454071 -0.977364 8 8 0 -0.646439 -0.301234 2.768109 9 8 0 -6.469619 0.847923 -1.086479 10 8 0 -4.968480 -1.148009 -1.086128 11 8 0 5.109503 -2.276062 -0.569922 12 8 0 3.179260 -3.917742 -1.438896 13 8 0 1.672682 -1.252324 -0.965470 14 8 0 -2.152069 1.987561 1.157767 15 8 0 -2.078070 -2.523208 2.696934 16 8 0 -4.371914 0.877558 -2.677092 17 8 0 4.086173 4.589807 0.629379 18 7 0 3.400456 0.353651 -1.035790 19 7 0 1.580164 1.385168 0.317112 20 7 0 2.045063 3.604101 1.065940 21 7 0 4.840445 2.092837 -0.957672 22 6 0 0.782766 -2.392688 1.008456 23 6 0 3.057027 -1.047359 -1.210790 24 6 0 1.478150 -2.547314 -0.339344 25 6 0 3.786781 -1.975467 -0.218687 26 6 0 2.873183 -3.201437 -0.255421 27 6 0 2.813073 1.339312 -0.279410 28 6 0 3.356190 3.623839 0.496327 29 6 0 3.702116 2.399121 -0.232980 30 6 0 1.268455 2.581838 0.948665 31 6 0 4.640343 0.884071 -1.406202 32 1 0 -1.958843 1.090357 -1.706793 33 1 0 -1.128620 0.090004 3.519036 34 1 0 -5.074940 -1.680427 -1.894563 35 1 0 -6.650316 1.769700 -1.345778 36 1 0 5.667108 -1.531303 -0.294010 37 1 0 2.703067 -4.761309 -1.421409 38 1 0 0.877578 0.675931 0.136898 39 1 0 0.558826 -3.381195 1.424653 40 1 0 1.375498 -1.816575 1.724882 41 1 0 3.319169 -1.327578 -2.238220 42 1 0 0.817411 -3.130445 -0.988946 43 1 0 3.727950 -1.522805 0.783312 44 1 0 2.987767 -3.828094 0.639779 45 1 0 0.260132 2.605378 1.355918 46 1 0 5.307951 0.319670 -2.046885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1718599 0.0764004 0.0644500 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4169.0432793320 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.48886231 A.U. after 13 cycles Convg = 0.7053D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006417892 RMS 0.001417065 Step number 13 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 5.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00329 0.00419 0.00643 0.01166 0.01332 Eigenvalues --- 0.01367 0.01799 0.02066 0.02269 0.02330 Eigenvalues --- 0.02366 0.02402 0.02493 0.02593 0.02641 Eigenvalues --- 0.02671 0.02859 0.02886 0.03037 0.03176 Eigenvalues --- 0.03745 0.04357 0.05229 0.05268 0.05332 Eigenvalues --- 0.05384 0.05409 0.05444 0.05455 0.05468 Eigenvalues --- 0.05507 0.05522 0.05621 0.05727 0.05800 Eigenvalues --- 0.05951 0.06069 0.07088 0.07572 0.08164 Eigenvalues --- 0.09547 0.10346 0.11586 0.12884 0.13614 Eigenvalues --- 0.13677 0.13837 0.13934 0.14736 0.14843 Eigenvalues --- 0.14929 0.15117 0.15620 0.15980 0.15997 Eigenvalues --- 0.16000 0.16001 0.16006 0.16016 0.16021 Eigenvalues --- 0.16263 0.16327 0.16825 0.17283 0.18142 Eigenvalues --- 0.20071 0.20626 0.21341 0.21582 0.21599 Eigenvalues --- 0.21705 0.22073 0.22172 0.22355 0.23495 Eigenvalues --- 0.23529 0.24164 0.24402 0.24888 0.24965 Eigenvalues --- 0.25034 0.25346 0.25421 0.26947 0.27366 Eigenvalues --- 0.28101 0.29047 0.33912 0.34040 0.34228 Eigenvalues --- 0.34256 0.34280 0.34360 0.36928 0.38811 Eigenvalues --- 0.39553 0.39850 0.41598 0.41695 0.44137 Eigenvalues --- 0.45263 0.47444 0.49323 0.50811 0.51102 Eigenvalues --- 0.51500 0.51721 0.54695 0.55740 0.56914 Eigenvalues --- 0.58648 0.60288 0.61609 0.64196 0.67513 Eigenvalues --- 0.76944 0.77106 0.77239 0.79990 0.88646 Eigenvalues --- 0.92882 0.93461 0.94859 0.95531 0.96247 Eigenvalues --- 0.97202 0.98169 0.99823 0.99855 1.00332 Eigenvalues --- 1.01065 1.055381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.167 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.13446 0.00957 -0.39334 0.18752 0.08916 DIIS coeff's: 0.05056 -0.07794 0.00001 Cosine: 0.940 > 0.490 Length: 1.183 GDIIS step was calculated using 8 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.12217708 RMS(Int)= 0.00795960 Iteration 2 RMS(Cart)= 0.01374873 RMS(Int)= 0.00010631 Iteration 3 RMS(Cart)= 0.00024096 RMS(Int)= 0.00007324 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06002 -0.00223 0.00011 0.00049 0.00059 3.06061 R2 3.05843 -0.00038 -0.00016 -0.00052 -0.00068 3.05775 R3 3.03692 -0.00171 0.00012 -0.00015 -0.00003 3.03689 R4 2.78020 -0.00051 0.00008 0.00004 0.00012 2.78032 R5 3.09558 -0.00375 0.00096 0.00222 0.00318 3.09876 R6 3.02932 -0.00242 -0.00026 -0.00123 -0.00150 3.02782 R7 3.05360 -0.00423 -0.00105 -0.00689 -0.00794 3.04566 R8 2.77676 0.00049 0.00010 0.00080 0.00090 2.77766 R9 3.10407 -0.00450 0.00015 -0.00281 -0.00265 3.10141 R10 3.03162 -0.00285 -0.00069 -0.00517 -0.00586 3.02576 R11 3.02096 -0.00120 -0.00026 -0.00175 -0.00201 3.01896 R12 2.79009 0.00082 0.00033 0.00302 0.00335 2.79344 R13 2.74505 -0.00418 0.00048 -0.00113 -0.00065 2.74440 R14 1.84516 -0.00059 0.00027 0.00233 0.00260 1.84776 R15 1.84135 -0.00147 0.00007 -0.00015 -0.00009 1.84127 R16 1.84145 -0.00144 0.00008 -0.00007 0.00002 1.84147 R17 1.84030 -0.00151 0.00007 -0.00029 -0.00022 1.84008 R18 2.64785 0.00115 0.00040 0.00348 0.00389 2.65174 R19 1.83383 0.00016 0.00005 -0.00000 0.00005 1.83388 R20 2.67741 -0.00055 0.00058 -0.00138 -0.00081 2.67660 R21 1.83086 0.00051 0.00001 0.00053 0.00054 1.83140 R22 2.68488 -0.00249 -0.00145 -0.00170 -0.00308 2.68180 R23 2.74295 -0.00355 -0.00008 -0.00207 -0.00229 2.74066 R24 2.30180 -0.00054 0.00003 0.00069 0.00072 2.30252 R25 2.74590 -0.00085 -0.00020 0.00801 0.00780 2.75370 R26 2.59702 -0.00182 -0.00174 -0.00009 -0.00180 2.59522 R27 2.64283 -0.00070 -0.00006 -0.00042 -0.00050 2.64233 R28 2.58969 -0.00055 -0.00061 -0.00121 -0.00177 2.58792 R29 2.62396 -0.00290 0.00016 -0.00156 -0.00136 2.62260 R30 1.91704 -0.00133 0.00020 -0.00049 -0.00029 1.91676 R31 2.70165 0.00041 -0.00053 -0.00284 -0.00341 2.69824 R32 2.43613 -0.00117 -0.00008 -0.00061 -0.00068 2.43545 R33 2.61492 -0.00005 -0.00004 -0.00083 -0.00088 2.61404 R34 2.46559 0.00103 0.00071 0.00020 0.00088 2.46648 R35 2.88085 -0.00168 -0.00164 0.00085 -0.00079 2.88006 R36 2.07054 0.00002 0.00004 -0.00033 -0.00029 2.07025 R37 2.06707 0.00048 0.00013 0.00168 0.00181 2.06888 R38 2.91422 0.00096 -0.00031 0.00107 0.00096 2.91518 R39 2.07255 -0.00006 -0.00009 -0.00041 -0.00050 2.07205 R40 2.91596 0.00215 -0.00132 0.00145 -0.00002 2.91594 R41 2.06888 0.00057 -0.00019 0.00105 0.00086 2.06975 R42 2.89011 0.00195 -0.00075 0.00330 0.00258 2.89269 R43 2.08073 -0.00018 0.00010 -0.00141 -0.00132 2.07941 R44 2.07630 0.00012 0.00034 0.00046 0.00079 2.07710 R45 2.61558 -0.00096 -0.00040 0.00156 0.00119 2.61677 R46 2.77184 -0.00070 -0.00006 0.00069 0.00058 2.77242 R47 2.05548 0.00088 -0.00028 0.00115 0.00087 2.05635 R48 2.04817 -0.00086 -0.00005 -0.00022 -0.00026 2.04791 A1 1.77891 -0.00046 -0.00029 -0.00281 -0.00312 1.77579 A2 1.75991 0.00046 -0.00227 0.00387 0.00157 1.76148 A3 2.01866 0.00012 -0.00006 0.00051 0.00044 2.01910 A4 1.84412 -0.00174 0.00050 -0.01249 -0.01199 1.83213 A5 1.95769 0.00122 0.00132 0.00630 0.00762 1.96531 A6 2.07069 0.00011 0.00049 0.00268 0.00318 2.07387 A7 1.74732 0.00082 -0.00236 0.00126 -0.00106 1.74626 A8 1.85902 -0.00338 0.00098 -0.00048 0.00050 1.85952 A9 1.93690 0.00239 0.00103 0.00503 0.00607 1.94297 A10 1.74890 -0.00011 -0.00148 -0.00320 -0.00468 1.74422 A11 2.07689 -0.00002 0.00141 -0.00073 0.00070 2.07759 A12 2.05761 -0.00012 -0.00008 -0.00196 -0.00206 2.05555 A13 1.76702 0.00021 0.00079 0.00495 0.00573 1.77275 A14 1.77306 -0.00002 0.00031 0.00197 0.00225 1.77531 A15 1.97398 -0.00006 -0.00104 -0.00680 -0.00785 1.96613 A16 1.78851 0.00015 0.00059 0.00311 0.00368 1.79219 A17 2.04846 0.00023 0.00008 0.00309 0.00319 2.05164 A18 2.06870 -0.00044 -0.00045 -0.00465 -0.00511 2.06359 A19 2.30000 -0.00271 -0.00288 -0.01130 -0.01418 2.28581 A20 2.26236 -0.00424 -0.00394 -0.03346 -0.03740 2.22496 A21 2.10602 -0.00466 -0.00110 -0.01367 -0.01478 2.09124 A22 1.98085 -0.00078 -0.00039 -0.00287 -0.00326 1.97759 A23 1.98822 -0.00081 0.00033 0.00200 0.00232 1.99055 A24 1.95580 -0.00040 -0.00020 -0.00143 -0.00163 1.95417 A25 1.95348 -0.00035 -0.00025 -0.00177 -0.00203 1.95145 A26 1.88232 0.00004 -0.00053 -0.00021 -0.00073 1.88159 A27 1.89541 -0.00000 -0.00047 -0.00026 -0.00074 1.89467 A28 1.91110 0.00075 0.00005 0.00650 0.00619 1.91729 A29 2.28735 -0.00642 -0.00221 -0.00227 -0.00445 2.28290 A30 2.14519 0.00594 0.00166 0.00494 0.00661 2.15180 A31 1.82625 0.00051 0.00017 0.00025 0.00036 1.82660 A32 2.01394 0.00045 -0.00034 0.00244 0.00187 2.01581 A33 2.12042 -0.00036 0.00124 0.00160 0.00236 2.12277 A34 2.12686 -0.00002 0.00057 0.00415 0.00425 2.13111 A35 2.12608 0.00046 0.00044 0.00053 0.00099 2.12707 A36 1.83272 0.00059 -0.00024 0.00206 0.00169 1.83441 A37 1.86003 0.00289 0.00056 0.01133 0.01188 1.87191 A38 1.88788 0.00086 0.00026 0.00489 0.00522 1.89310 A39 1.91766 -0.00226 -0.00079 -0.00896 -0.00985 1.90781 A40 1.91511 -0.00042 -0.00105 -0.00212 -0.00311 1.91200 A41 1.96633 -0.00115 0.00050 -0.00105 -0.00063 1.96570 A42 1.91466 0.00020 0.00051 -0.00348 -0.00297 1.91170 A43 1.92686 -0.00461 -0.00377 0.00161 -0.00227 1.92459 A44 1.83711 -0.00018 0.00014 -0.00102 -0.00091 1.83619 A45 1.93669 0.00157 0.00209 -0.00612 -0.00405 1.93264 A46 1.97246 0.00416 -0.00128 0.00490 0.00368 1.97614 A47 1.87830 0.00025 0.00033 0.00021 0.00057 1.87887 A48 1.91325 -0.00116 0.00262 0.00019 0.00281 1.91606 A49 1.93052 -0.00138 0.00015 0.00111 0.00132 1.93183 A50 1.85511 0.00147 0.00061 -0.00343 -0.00308 1.85203 A51 1.87563 -0.00045 -0.00010 -0.00204 -0.00206 1.87357 A52 1.99029 -0.00128 -0.00034 -0.00329 -0.00345 1.98685 A53 1.87897 0.00217 -0.00099 0.00631 0.00521 1.88417 A54 1.93061 -0.00057 0.00077 0.00122 0.00197 1.93259 A55 1.99825 0.00050 -0.00097 0.00435 0.00339 2.00165 A56 1.96701 0.00039 -0.00036 0.00098 0.00058 1.96758 A57 1.94631 0.00016 0.00014 -0.00116 -0.00101 1.94530 A58 1.75616 0.00014 0.00035 0.00170 0.00206 1.75822 A59 1.88887 -0.00062 0.00068 -0.00470 -0.00402 1.88485 A60 1.89599 -0.00066 0.00021 -0.00131 -0.00106 1.89492 A61 1.94356 0.00080 0.00059 0.00260 0.00324 1.94681 A62 1.87160 0.00173 0.00027 0.00272 0.00298 1.87458 A63 1.94947 -0.00087 0.00170 -0.00178 -0.00012 1.94935 A64 1.77374 -0.00266 -0.00158 -0.00134 -0.00310 1.77064 A65 1.96100 0.00078 -0.00015 0.00048 0.00041 1.96140 A66 1.95555 0.00017 -0.00118 -0.00250 -0.00357 1.95198 A67 2.27589 -0.00189 -0.00158 0.00154 -0.00010 2.27579 A68 1.86826 0.00105 0.00065 0.00073 0.00131 1.86958 A69 2.13845 0.00084 0.00090 -0.00210 -0.00109 2.13736 A70 2.11419 -0.00054 0.00021 -0.00049 -0.00027 2.11392 A71 2.18356 0.00053 -0.00020 -0.00008 -0.00026 2.18330 A72 1.98544 0.00001 0.00001 0.00057 0.00052 1.98596 A73 1.91915 -0.00099 -0.00019 -0.00177 -0.00204 1.91711 A74 2.26428 0.00224 0.00073 0.00233 0.00303 2.26730 A75 2.09963 -0.00125 -0.00054 -0.00031 -0.00086 2.09877 A76 2.20129 -0.00052 -0.00029 -0.00096 -0.00116 2.20013 A77 1.97909 0.00057 0.00012 0.00288 0.00293 1.98203 A78 2.10276 -0.00005 0.00017 -0.00183 -0.00173 2.10103 A79 1.97827 -0.00115 -0.00023 -0.00083 -0.00122 1.97705 A80 2.10036 0.00070 -0.00013 0.00183 0.00169 2.10205 A81 2.20332 0.00050 0.00023 -0.00026 -0.00004 2.20327 D1 -3.06583 -0.00073 0.01112 0.04413 0.05525 -3.01058 D2 1.31944 0.00110 0.01133 0.05701 0.06834 1.38777 D3 -0.93728 0.00052 0.01251 0.05024 0.06275 -0.87453 D4 -1.46568 -0.00084 -0.02601 -0.13524 -0.16127 -1.62695 D5 0.36684 -0.00101 -0.02843 -0.13571 -0.16411 0.20273 D6 2.64754 -0.00135 -0.02645 -0.13742 -0.16388 2.48367 D7 2.80571 -0.00122 -0.00673 -0.04470 -0.05143 2.75427 D8 0.95930 -0.00040 -0.00575 -0.03954 -0.04530 0.91400 D9 -1.25451 -0.00060 -0.00839 -0.03905 -0.04743 -1.30194 D10 -1.13662 -0.00001 -0.01209 -0.07967 -0.09178 -1.22841 D11 0.67715 -0.00071 -0.01425 -0.08279 -0.09706 0.58009 D12 2.93756 -0.00170 -0.01297 -0.08212 -0.09505 2.84250 D13 3.08741 -0.00234 0.01684 0.08789 0.10474 -3.09104 D14 1.18508 0.00101 0.01678 0.08888 0.10565 1.29073 D15 -1.08443 0.00129 0.01719 0.09481 0.11200 -0.97242 D16 1.24358 0.00047 0.01164 0.05200 0.06365 1.30723 D17 3.05621 0.00044 0.00890 0.05212 0.06100 3.11721 D18 -0.94519 0.00024 0.00945 0.04706 0.05653 -0.88865 D19 3.03441 0.00119 0.00101 0.03129 0.03232 3.06673 D20 1.19482 0.00099 0.00011 0.02618 0.02628 1.22110 D21 -1.04153 0.00158 0.00106 0.03461 0.03565 -1.00587 D22 1.44481 0.00031 0.00923 0.04485 0.05407 1.49889 D23 -3.01103 0.00038 0.00993 0.04914 0.05908 -2.95196 D24 -0.71236 0.00009 0.00991 0.04794 0.05785 -0.65451 D25 -2.75133 0.00053 0.00894 0.04686 0.05580 -2.69553 D26 1.70920 0.00027 0.00787 0.04023 0.04809 1.75730 D27 -0.57727 0.00016 0.00756 0.03671 0.04428 -0.53299 D28 3.12200 0.00061 -0.00790 -0.05301 -0.06097 3.06104 D29 1.06383 -0.00087 -0.00743 -0.05901 -0.06641 0.99742 D30 -1.02585 -0.00031 -0.00772 -0.05251 -0.06020 -1.08605 D31 1.41533 -0.00020 0.00533 0.02464 0.02996 1.44529 D32 -2.87449 0.00057 0.00488 0.03039 0.03527 -2.83922 D33 -0.73662 0.00012 0.00502 0.02853 0.03355 -0.70307 D34 -1.35335 -0.00083 -0.00001 0.01548 0.01538 -1.33797 D35 3.00372 0.00099 0.00140 0.01437 0.01588 3.01959 D36 0.85491 0.00016 0.00161 0.01677 0.01838 0.87329 D37 -2.53041 -0.00249 0.00888 0.01058 0.01958 -2.51083 D38 -0.39652 -0.00016 0.00556 0.01675 0.02220 -0.37432 D39 1.67181 -0.00082 0.00969 0.01320 0.02292 1.69472 D40 2.12586 -0.00191 -0.00687 -0.02327 -0.03021 2.09565 D41 -0.04325 -0.00045 -0.00695 -0.01766 -0.02477 -0.06802 D42 -2.11073 -0.00032 -0.00813 -0.01628 -0.02444 -2.13517 D43 0.44820 0.00008 -0.00770 0.00774 0.00006 0.44827 D44 -1.60401 0.00074 -0.00436 0.00480 0.00038 -1.60363 D45 2.56424 -0.00059 -0.00723 0.00135 -0.00588 2.55836 D46 -2.96688 0.00050 -0.00947 0.02398 0.01455 -2.95233 D47 1.26409 0.00116 -0.00612 0.02103 0.01487 1.27896 D48 -0.85084 -0.00018 -0.00899 0.01758 0.00861 -0.84223 D49 -0.26899 0.00132 0.00001 0.01471 0.01475 -0.25424 D50 2.90945 0.00130 0.00122 0.00911 0.01036 2.91981 D51 3.10916 0.00007 0.00135 0.00001 0.00134 3.11050 D52 0.00441 0.00005 0.00256 -0.00560 -0.00305 0.00136 D53 -2.94270 0.00129 -0.00328 0.00892 0.00570 -2.93699 D54 0.24917 0.00045 0.00198 -0.00603 -0.00402 0.24515 D55 -0.01319 0.00038 -0.00488 0.02094 0.01603 0.00284 D56 -3.10451 -0.00046 0.00037 0.00599 0.00630 -3.09821 D57 -3.07560 0.00015 -0.00087 -0.00868 -0.00955 -3.08514 D58 0.02421 0.00016 -0.00225 -0.00226 -0.00452 0.01969 D59 -0.15373 0.00051 0.00567 0.03223 0.03790 -0.11583 D60 2.94608 0.00053 0.00428 0.03866 0.04292 2.98900 D61 -0.05440 -0.00011 0.00285 0.00474 0.00760 -0.04680 D62 3.07775 0.00030 0.00026 0.01503 0.01532 3.09307 D63 -2.97538 -0.00043 -0.00379 -0.03599 -0.03983 -3.01520 D64 0.15677 -0.00002 -0.00638 -0.02570 -0.03211 0.12466 D65 -3.12493 -0.00000 0.00140 0.00582 0.00724 -3.11769 D66 0.01617 0.00008 0.00002 0.00177 0.00181 0.01798 D67 0.03348 0.00001 -0.00174 -0.00465 -0.00640 0.02708 D68 -3.09805 -0.00043 0.00101 -0.01563 -0.01462 -3.11267 D69 -0.01260 0.00062 -0.00319 0.02225 0.01904 0.00644 D70 -3.13640 0.00036 -0.00244 0.00531 0.00285 -3.13356 D71 0.01593 -0.00062 0.00500 -0.02665 -0.02164 -0.00571 D72 3.10372 0.00028 -0.00059 -0.01058 -0.01119 3.09253 D73 1.00935 -0.00145 0.00171 -0.05228 -0.05039 0.95896 D74 3.09896 -0.00143 0.00246 -0.05816 -0.05578 3.04319 D75 -1.03519 -0.00142 0.00242 -0.05414 -0.05170 -1.08689 D76 3.04950 0.00095 0.00200 -0.04133 -0.03922 3.01028 D77 -1.14408 0.00097 0.00274 -0.04722 -0.04460 -1.18868 D78 1.00496 0.00098 0.00270 -0.04319 -0.04053 0.96442 D79 -1.09501 0.00012 0.00226 -0.04807 -0.04570 -1.14071 D80 0.99460 0.00013 0.00301 -0.05396 -0.05108 0.94352 D81 -3.13955 0.00014 0.00297 -0.04993 -0.04701 3.09662 D82 2.78604 0.00153 -0.00193 -0.00521 -0.00712 2.77892 D83 0.67202 0.00073 -0.00124 -0.00964 -0.01084 0.66118 D84 -1.31462 0.00161 -0.00189 -0.00729 -0.00916 -1.32378 D85 -1.39298 -0.00187 -0.00731 -0.00112 -0.00840 -1.40139 D86 2.77618 -0.00267 -0.00662 -0.00555 -0.01213 2.76406 D87 0.78954 -0.00179 -0.00727 -0.00320 -0.01045 0.77909 D88 0.70204 0.00038 -0.00574 0.00249 -0.00327 0.69878 D89 -1.41197 -0.00043 -0.00505 -0.00194 -0.00699 -1.41896 D90 2.88457 0.00046 -0.00570 0.00041 -0.00531 2.87926 D91 -1.52562 -0.00050 0.00605 0.00753 0.01357 -1.51204 D92 0.46245 0.00042 0.00576 0.01099 0.01667 0.47912 D93 2.55565 -0.00059 0.00339 0.00746 0.01082 2.56648 D94 2.62595 0.00099 0.00561 0.01062 0.01623 2.64218 D95 -1.66916 0.00191 0.00532 0.01408 0.01932 -1.64984 D96 0.42404 0.00090 0.00295 0.01055 0.01348 0.43752 D97 0.50526 -0.00050 0.00663 0.00381 0.01040 0.51566 D98 2.49332 0.00043 0.00634 0.00726 0.01349 2.50682 D99 -1.69666 -0.00059 0.00397 0.00374 0.00765 -1.68901 D100 -0.76417 -0.00034 -0.00135 -0.00543 -0.00680 -0.77097 D101 -2.80525 -0.00070 -0.00140 -0.00879 -0.01017 -2.81542 D102 1.38088 -0.00014 0.00020 -0.00738 -0.00716 1.37372 D103 1.37190 0.00052 -0.00246 0.00127 -0.00120 1.37070 D104 -0.66918 0.00016 -0.00251 -0.00209 -0.00457 -0.67376 D105 -2.76623 0.00073 -0.00091 -0.00068 -0.00157 -2.76780 D106 -2.93005 -0.00034 -0.00145 -0.00366 -0.00512 -2.93517 D107 1.31205 -0.00070 -0.00150 -0.00702 -0.00849 1.30356 D108 -0.78500 -0.00013 0.00010 -0.00561 -0.00549 -0.79048 D109 0.00484 -0.00041 0.00029 -0.01000 -0.00970 -0.00486 D110 3.13059 -0.00014 -0.00036 0.00513 0.00473 3.13532 D111 -3.10348 -0.00036 0.00143 -0.01515 -0.01368 -3.11716 D112 0.02227 -0.00008 0.00078 -0.00002 0.00075 0.02302 D113 -0.06205 0.00037 -0.00184 0.01460 0.01277 -0.04928 D114 3.09891 0.00008 -0.00103 -0.00384 -0.00486 3.09405 D115 3.08006 0.00029 -0.00040 0.01884 0.01846 3.09851 D116 -0.04217 -0.00000 0.00041 0.00040 0.00083 -0.04135 Item Value Threshold Converged? Maximum Force 0.006418 0.002500 NO RMS Force 0.001417 0.001667 YES Maximum Displacement 0.783453 0.010000 NO RMS Displacement 0.127070 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.965553 0.000000 3 P 2.922947 5.221936 0.000000 4 O 1.619606 1.639791 3.622698 0.000000 5 O 1.618092 4.132470 1.641198 2.511625 0.000000 6 O 3.402573 1.602255 5.473346 2.484638 4.699687 7 O 1.607054 3.508204 3.055850 2.488446 2.558231 8 O 3.272761 1.611696 6.035225 2.606044 4.684927 9 O 4.100128 6.292564 1.601164 4.673668 2.512258 10 O 3.379851 4.765856 1.597563 3.362143 2.512113 11 O 8.505862 7.092164 10.502495 8.132806 9.960534 12 O 7.858739 6.299405 9.325445 7.213948 9.069794 13 O 5.117220 4.315724 6.900389 4.891671 6.459614 14 O 1.471280 3.505744 4.057993 2.617914 2.571569 15 O 4.128373 1.469875 5.954669 2.569514 4.961247 16 O 3.441350 5.979621 1.478222 4.480787 2.597556 17 O 7.647288 8.179093 9.960345 8.438431 9.009024 18 N 6.315310 5.956477 8.343631 6.504000 7.767969 19 N 4.277857 4.375400 6.726439 4.702336 5.819731 20 N 5.406470 6.072062 7.871451 6.211757 6.796795 21 N 7.744204 7.726220 9.861819 8.205016 9.191896 22 C 4.808341 2.643956 6.891073 3.882493 6.149938 23 C 6.331600 5.538625 8.184333 6.213966 7.727213 24 C 5.487396 3.921721 7.240330 4.819901 6.772763 25 C 7.134663 5.708166 9.181472 6.730166 8.592181 26 C 6.965241 5.201383 8.779097 6.278668 8.297609 27 C 5.560508 5.502336 7.822311 5.941938 7.061083 28 C 6.569668 7.025652 8.926742 7.297582 7.983639 29 C 6.573169 6.715375 8.836885 7.114772 8.039859 30 C 4.261102 4.832829 6.822561 4.968046 5.737393 31 C 7.575357 7.311168 9.567868 7.860640 9.013792 32 H 2.186817 4.475255 2.889071 3.357671 2.711718 33 H 3.548013 2.197016 6.273624 2.943264 4.792625 34 H 4.123125 5.413639 2.157835 4.127596 3.358148 35 H 4.483157 6.935662 2.163455 5.298641 2.908510 36 H 8.756608 7.459838 10.891635 8.495825 10.264325 37 H 8.060514 6.348431 9.360883 7.267154 9.173931 38 H 3.602558 3.553398 5.996348 3.856857 5.146645 39 H 5.411007 2.860832 7.315406 4.221248 6.613280 40 H 5.080373 2.911856 7.477232 4.284898 6.551244 41 H 7.007417 6.382617 8.559630 6.937290 8.294231 42 H 5.560256 4.130671 6.897102 4.817381 6.648943 43 H 6.861930 5.301437 9.171341 6.444377 8.396893 44 H 7.393857 5.244169 9.315353 6.522562 8.732155 45 H 3.437781 4.281782 6.103745 4.231501 4.877241 46 H 8.425700 8.045455 10.273546 8.633472 9.827516 6 7 8 9 10 6 O 0.000000 7 O 3.166430 0.000000 8 O 2.460890 3.969251 0.000000 9 O 6.804910 4.581687 7.090672 0.000000 10 O 4.926550 3.342542 5.941314 2.497869 0.000000 11 O 5.737611 7.626947 6.952027 12.041701 10.057065 12 O 4.819117 6.879038 6.784049 10.815008 8.542841 13 O 2.772963 4.080336 4.550782 8.452069 6.518479 14 O 4.107399 2.650877 3.097228 5.005642 4.773352 15 O 2.648393 4.783792 2.639306 6.800167 5.234774 16 O 5.909677 2.999660 6.635279 2.634078 2.640417 17 O 7.636161 7.267106 7.023190 11.246379 10.597232 18 N 4.669888 5.326212 5.583156 9.901482 8.321618 19 N 3.604444 3.724090 3.666383 8.163541 6.968006 20 N 5.733279 5.230480 4.923779 9.119326 8.502050 21 N 6.657243 6.885849 6.996199 11.366125 10.107665 22 C 1.452274 4.464473 3.126520 8.236867 6.256566 23 C 4.061303 5.280044 5.511333 9.754406 7.886791 24 C 2.396821 4.693909 4.431251 8.707393 6.579336 25 C 4.344222 6.314347 5.618611 10.701554 8.742759 26 C 3.802629 6.179120 5.510611 10.249389 8.094086 27 C 4.491460 4.787482 4.853409 9.316665 8.006626 28 C 6.431007 6.140987 5.949054 10.261018 9.477655 29 C 5.824503 5.877280 5.868483 10.289261 9.177990 30 C 4.478161 4.075229 3.807966 8.121414 7.330930 31 C 6.057073 6.574370 6.817026 11.124793 9.624524 32 H 4.105553 0.977793 4.842398 4.411066 3.508176 33 H 3.363413 4.550475 0.974356 7.151451 6.279806 34 H 5.333086 3.745774 6.642431 3.020179 0.973726 35 H 7.452110 4.981185 7.570568 0.974462 3.373194 36 H 6.185993 7.927594 7.114719 12.431081 10.568136 37 H 4.942589 7.135209 7.022025 10.792932 8.431710 38 H 2.661875 2.966873 3.154515 7.462577 6.087839 39 H 2.077785 5.209983 3.598098 8.559149 6.490632 40 H 2.087870 4.890020 2.802868 8.804021 7.012678 41 H 4.834398 5.787294 6.501679 10.150841 8.215623 42 H 2.630545 4.669964 4.977234 8.340353 6.057492 43 H 4.146675 6.257294 4.955457 10.644042 8.818546 44 H 4.065690 6.807033 5.529454 10.716347 8.558482 45 H 4.252201 3.603604 3.232807 7.299643 6.686472 46 H 6.689024 7.329554 7.675108 11.854381 10.232005 11 12 13 14 15 11 O 0.000000 12 O 2.688148 0.000000 13 O 3.608419 3.088856 0.000000 14 O 8.747529 8.531940 5.649110 0.000000 15 O 7.809809 6.777234 5.362431 4.711477 0.000000 16 O 10.328837 9.283893 6.750838 4.417599 6.928658 17 O 7.076295 8.816698 6.514449 6.812861 9.508767 18 N 3.186077 4.308119 2.360158 6.372591 7.153839 19 N 5.163950 5.795758 2.925243 4.014990 5.760634 20 N 6.843265 8.002158 5.267725 4.524209 7.436412 21 N 4.425308 6.278540 4.605664 7.443975 8.985960 22 C 4.592260 3.752496 2.446977 5.344984 3.262434 23 C 2.481328 2.887123 1.419148 6.672292 6.563240 24 C 3.651261 2.447920 1.450296 6.140705 4.623587 25 C 1.403241 2.376234 2.354184 7.415779 6.487415 26 C 2.443866 1.416397 2.393026 7.495173 5.731653 27 C 4.307590 5.398151 2.908554 5.360044 6.814786 28 C 6.272955 7.796328 5.355707 5.841548 8.373307 29 C 4.922785 6.466634 4.238347 6.147378 8.034574 30 C 6.380205 7.166755 4.293801 3.542963 6.229379 31 C 3.337929 5.048506 3.684189 7.513198 8.500061 32 H 8.148186 7.462332 4.633436 3.026649 5.739921 33 H 7.824123 7.721874 5.519261 3.124312 2.877517 34 H 10.111476 8.449596 6.604983 5.540628 5.881596 35 H 12.570504 11.481321 8.981273 5.171129 7.536729 36 H 0.970450 3.643827 4.070939 8.843637 8.254630 37 H 3.575995 0.969137 3.668047 8.846138 6.641053 38 H 5.184584 5.336680 2.342978 3.645677 4.949952 39 H 5.100618 3.934958 3.384996 6.033365 2.947911 40 H 4.364714 4.183949 2.785381 5.316349 3.596215 41 H 2.631500 2.727685 2.077966 7.462550 7.371705 42 H 4.407359 2.538395 2.061602 6.442844 4.689454 43 H 2.075961 3.314644 2.711824 6.963467 6.088700 44 H 2.891173 2.089274 3.307531 7.876128 5.533914 45 H 7.140389 7.647855 4.708880 2.524438 5.666535 46 H 3.038538 4.823925 4.109957 8.472305 9.162042 16 17 18 19 20 16 O 0.000000 17 O 9.440416 0.000000 18 N 7.934578 4.604281 0.000000 19 N 6.501480 4.078377 2.489781 0.000000 20 N 7.535972 2.306856 4.099961 2.385910 0.000000 21 N 9.297808 3.056139 2.258558 3.569148 3.767061 22 C 7.255696 7.677200 4.283362 3.862051 6.060497 23 C 7.902938 6.023282 1.457195 3.225010 5.274695 24 C 7.349751 7.642638 3.546921 3.955989 6.303452 25 C 9.086096 6.640152 2.505205 4.047833 5.984175 26 C 8.843315 7.939151 3.683918 4.781027 6.968940 27 C 7.446558 3.607842 1.373330 1.369467 2.743319 28 C 8.462854 1.218444 3.612006 2.861205 1.427845 29 C 8.354279 2.385877 2.218801 2.414254 2.425067 30 C 6.602361 3.473551 3.666189 1.387821 1.288784 31 C 9.041904 4.267554 1.398262 3.546038 4.499521 32 H 2.390429 7.287030 5.631057 4.117594 5.359587 33 H 6.983942 7.396810 6.441404 4.390845 5.271424 34 H 2.748411 10.973346 8.448185 7.340071 8.973366 35 H 2.770251 11.242255 10.253196 8.440558 9.166643 36 H 10.673017 6.438036 3.072797 5.072681 6.457998 37 H 9.420218 9.678980 5.183121 6.459383 8.733691 38 H 5.879641 5.086980 2.799406 1.014304 3.288089 39 H 7.835766 8.706263 5.285788 4.938727 7.082800 40 H 7.816877 7.008620 4.035798 3.485300 5.471695 41 H 8.157354 6.626402 2.072355 4.108513 6.070674 42 H 7.030391 8.522031 4.342956 4.728560 7.112316 43 H 9.164583 6.131687 2.632851 3.632577 5.397557 44 H 9.525211 8.490569 4.527388 5.388013 7.486604 45 H 6.035787 4.368747 4.545404 2.077866 2.064847 46 H 9.713386 5.188550 2.159841 4.539607 5.578561 21 22 23 24 25 21 N 0.000000 22 C 6.322865 0.000000 23 C 3.625764 3.438874 0.000000 24 C 5.760019 1.524060 2.348462 0.000000 25 C 4.281335 3.254266 1.542645 2.379490 0.000000 26 C 5.703857 2.569950 2.367051 1.543050 1.530745 27 C 2.265251 4.394559 2.573860 4.093336 3.459181 28 C 2.582601 6.506816 4.985136 6.484229 5.671235 29 C 1.383293 5.702411 3.645011 5.413194 4.389256 30 C 4.077994 4.926794 4.581705 5.254815 5.327982 31 C 1.305203 5.586327 2.513006 4.792693 3.232350 32 H 7.011544 5.346533 5.717602 5.417870 6.898675 33 H 7.696671 4.035236 6.450981 5.388061 6.519424 34 H 10.278218 6.570592 7.938767 6.686608 8.854498 35 H 11.565498 8.896983 10.229458 9.353423 11.241214 36 H 3.828871 5.100958 2.826631 4.311726 1.934880 37 H 7.214447 3.902665 3.737289 2.747043 3.225812 38 H 4.349869 3.104068 3.074714 3.257705 3.918059 39 H 7.327181 1.095527 4.316426 2.154142 3.890505 40 H 5.840396 1.094803 3.458925 2.192076 3.065654 41 H 3.964684 4.254375 1.096484 2.923596 2.174162 42 H 6.598094 2.133431 3.077294 1.095263 3.281538 43 H 4.168496 3.049611 2.153918 2.706895 1.100378 44 H 6.415304 2.655762 3.343222 2.209224 2.191617 45 H 5.158137 4.956781 5.263179 5.514348 5.976190 46 H 2.133137 6.088890 2.773990 5.097203 3.332907 26 27 28 29 30 26 C 0.000000 27 C 4.538388 0.000000 28 C 6.883844 2.473217 0.000000 29 C 5.668549 1.384736 1.467103 0.000000 30 C 6.099751 2.331903 2.375504 2.711541 0.000000 31 C 4.617743 2.193841 3.576402 2.134936 4.449391 32 H 6.861784 5.074025 6.228636 6.032029 4.342790 33 H 6.429501 5.610533 6.403260 6.508432 4.269766 34 H 8.160104 8.264091 9.849990 9.446725 7.814365 35 H 10.894523 9.588541 10.325238 10.462758 8.266196 36 H 3.254050 4.078976 5.748034 4.442616 6.165935 37 H 1.954251 6.201570 8.625642 7.333974 7.818830 38 H 4.331273 2.088305 3.869830 3.331597 2.109758 39 H 2.879717 5.466240 7.551251 6.753699 5.947751 40 H 2.817465 3.984656 5.888462 5.172645 4.440974 41 H 2.773527 3.347541 5.660058 4.253955 5.442067 42 H 2.185632 4.932471 7.346963 6.274417 6.007021 43 H 2.151027 3.185501 5.172091 4.059163 4.774365 44 H 1.099153 5.246426 7.459718 6.333242 6.617098 45 H 6.536783 3.287109 3.369144 3.797597 1.088174 46 H 4.672263 3.222537 4.605563 3.193488 5.514244 31 32 33 34 35 31 C 0.000000 32 H 6.771262 0.000000 33 H 7.624550 5.371999 0.000000 34 H 9.717555 3.792480 7.067395 0.000000 35 H 11.418031 4.665543 7.583947 3.833559 0.000000 36 H 2.910825 8.411833 7.940075 10.669153 12.905366 37 H 5.994317 7.758445 7.937165 8.304673 11.517362 38 H 4.072347 3.516621 3.987822 6.450861 7.827904 39 H 6.544732 6.127673 4.383305 6.799102 9.292968 40 H 5.247704 5.753537 3.665627 7.407258 9.397510 41 H 2.714871 6.113354 7.454648 8.139554 10.627167 42 H 5.574426 5.361127 5.912822 6.047047 9.045360 43 H 3.390870 6.900422 5.791414 9.048187 11.157760 44 H 5.414558 7.572770 6.374822 8.690023 11.398209 45 H 5.458580 3.922394 3.549354 7.268060 7.432047 46 H 1.083707 7.515489 8.519026 10.243106 12.180156 36 37 38 39 40 36 H 0.000000 37 H 4.538985 0.000000 38 H 5.280038 5.892164 0.000000 39 H 5.694477 3.837131 4.174901 0.000000 40 H 4.695933 4.489155 2.955361 1.789070 0.000000 41 H 3.079958 3.592306 3.946887 5.034869 4.435194 42 H 5.165373 2.525700 3.918300 2.427063 3.069539 43 H 2.208964 4.051780 3.612824 3.726457 2.502712 44 H 3.634641 2.285417 4.943859 2.615647 2.762032 45 H 7.011591 8.201676 2.368709 5.899236 4.546722 46 H 2.646191 5.786052 4.952639 6.964773 5.837278 41 42 43 44 45 41 H 0.000000 42 H 3.350857 0.000000 43 H 3.053624 3.762643 0.000000 44 H 3.834784 2.801198 2.424082 0.000000 45 H 6.142324 6.170299 5.399163 6.984754 0.000000 46 H 2.600504 5.790288 3.746093 5.489855 6.504420 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.727534 0.727048 0.470070 2 15 0 -1.395626 -1.493534 1.915595 3 15 0 -4.935073 0.409127 -1.419193 4 8 0 -2.620076 -0.756002 1.112051 5 8 0 -4.286251 0.787647 0.040012 6 8 0 -0.357656 -1.702390 0.713006 7 8 0 -1.924595 0.521835 -0.906810 8 8 0 -0.631950 -0.342021 2.745281 9 8 0 -6.500678 0.574425 -1.127159 10 8 0 -4.750414 -1.177331 -1.454687 11 8 0 5.222176 -2.118524 -0.556827 12 8 0 3.368584 -3.834687 -1.476132 13 8 0 1.753547 -1.240708 -1.024518 14 8 0 -2.342227 1.835531 1.357464 15 8 0 -1.874381 -2.668933 2.657055 16 8 0 -4.357617 1.205258 -2.522760 17 8 0 3.802433 4.701048 0.688855 18 7 0 3.399601 0.450666 -1.034914 19 7 0 1.499877 1.358042 0.294269 20 7 0 1.818850 3.589183 1.077105 21 7 0 4.736620 2.266292 -0.904645 22 6 0 0.893989 -2.399025 0.952135 23 6 0 3.130476 -0.967682 -1.233097 24 6 0 1.598677 -2.536679 -0.392196 25 6 0 3.878610 -1.874223 -0.233980 26 6 0 3.016510 -3.137674 -0.294440 27 6 0 2.741495 1.392358 -0.282486 28 6 0 3.132807 3.695805 0.528571 29 6 0 3.564363 2.503702 -0.209700 30 6 0 1.108046 2.523098 0.938597 31 6 0 4.610711 1.057706 -1.381112 32 1 0 -2.156170 1.180308 -1.591548 33 1 0 -1.112983 -0.036762 3.535720 34 1 0 -4.707791 -1.516273 -2.366523 35 1 0 -6.798126 1.494948 -1.244370 36 1 0 5.745667 -1.366438 -0.237301 37 1 0 2.914368 -4.690791 -1.476172 38 1 0 0.855991 0.592707 0.125495 39 1 0 0.666770 -3.393941 1.350498 40 1 0 1.486308 -1.838713 1.682753 41 1 0 3.425720 -1.222080 -2.257981 42 1 0 0.963954 -3.144995 -1.045404 43 1 0 3.779704 -1.430087 0.767915 44 1 0 3.145002 -3.763562 0.599926 45 1 0 0.099073 2.477912 1.343632 46 1 0 5.320080 0.543373 -2.018824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1707499 0.0767977 0.0646947 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4171.7662192090 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49049557 A.U. after 13 cycles Convg = 0.7628D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005180569 RMS 0.001171256 Step number 14 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 4.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00363 0.00410 0.00635 0.01099 0.01305 Eigenvalues --- 0.01366 0.01509 0.01985 0.02257 0.02293 Eigenvalues --- 0.02373 0.02428 0.02439 0.02574 0.02641 Eigenvalues --- 0.02686 0.02856 0.02911 0.03037 0.03181 Eigenvalues --- 0.03738 0.04315 0.05007 0.05274 0.05309 Eigenvalues --- 0.05361 0.05412 0.05445 0.05466 0.05478 Eigenvalues --- 0.05521 0.05545 0.05693 0.05761 0.05891 Eigenvalues --- 0.06006 0.06128 0.07094 0.07559 0.08159 Eigenvalues --- 0.09559 0.09970 0.11637 0.12920 0.13641 Eigenvalues --- 0.13728 0.13900 0.13947 0.14697 0.14796 Eigenvalues --- 0.14949 0.15194 0.15750 0.15959 0.15988 Eigenvalues --- 0.15997 0.16001 0.16006 0.16009 0.16032 Eigenvalues --- 0.16220 0.16383 0.16856 0.17277 0.17995 Eigenvalues --- 0.20091 0.20568 0.21062 0.21615 0.21697 Eigenvalues --- 0.21818 0.21864 0.22180 0.22316 0.23373 Eigenvalues --- 0.23595 0.23876 0.24387 0.24812 0.24943 Eigenvalues --- 0.24999 0.25099 0.25364 0.26824 0.27356 Eigenvalues --- 0.28082 0.28846 0.33911 0.34031 0.34211 Eigenvalues --- 0.34259 0.34279 0.34362 0.36864 0.38225 Eigenvalues --- 0.39267 0.40385 0.41483 0.41681 0.43093 Eigenvalues --- 0.44257 0.45959 0.49182 0.50190 0.51102 Eigenvalues --- 0.51499 0.51709 0.54442 0.55695 0.56925 Eigenvalues --- 0.58668 0.60154 0.61421 0.64055 0.67153 Eigenvalues --- 0.76945 0.77119 0.77248 0.79877 0.85107 Eigenvalues --- 0.92951 0.93696 0.94824 0.95463 0.95985 Eigenvalues --- 0.97236 0.98029 0.98571 0.99859 0.99896 Eigenvalues --- 1.00343 1.033611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.616 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.56124 -1.03333 0.47209 Cosine: 0.958 > 0.840 Length: 0.992 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.12305473 RMS(Int)= 0.00526789 Iteration 2 RMS(Cart)= 0.00860996 RMS(Int)= 0.00008235 Iteration 3 RMS(Cart)= 0.00011348 RMS(Int)= 0.00007402 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06061 -0.00156 -0.00347 0.00098 -0.00249 3.05813 R2 3.05775 0.00283 -0.00258 0.00688 0.00430 3.06205 R3 3.03689 -0.00139 -0.00349 -0.00001 -0.00350 3.03339 R4 2.78032 -0.00105 -0.00036 -0.00117 -0.00153 2.77879 R5 3.09876 -0.00444 -0.00469 -0.00061 -0.00530 3.09345 R6 3.02782 -0.00062 -0.00342 0.00076 -0.00266 3.02516 R7 3.04566 -0.00238 -0.00518 -0.00513 -0.01031 3.03535 R8 2.77766 0.00007 0.00021 0.00065 0.00086 2.77852 R9 3.10141 -0.00420 -0.00546 -0.00479 -0.01025 3.09117 R10 3.02576 -0.00193 -0.00429 -0.00324 -0.00753 3.01824 R11 3.01896 -0.00024 -0.00329 0.00102 -0.00227 3.01669 R12 2.79344 0.00094 0.00053 0.00358 0.00411 2.79755 R13 2.74440 -0.00387 -0.00526 -0.00556 -0.01083 2.73357 R14 1.84776 0.00033 -0.00134 0.00452 0.00318 1.85094 R15 1.84127 -0.00140 -0.00208 0.00011 -0.00197 1.83930 R16 1.84147 -0.00126 -0.00204 0.00034 -0.00170 1.83976 R17 1.84008 -0.00137 -0.00213 0.00007 -0.00205 1.83802 R18 2.65174 -0.00025 0.00209 -0.00074 0.00134 2.65308 R19 1.83388 -0.00003 0.00016 -0.00039 -0.00024 1.83365 R20 2.67660 -0.00084 -0.00114 -0.00411 -0.00525 2.67135 R21 1.83140 0.00027 0.00061 0.00033 0.00094 1.83234 R22 2.68180 -0.00124 -0.00118 -0.00138 -0.00264 2.67917 R23 2.74066 -0.00290 -0.00394 -0.00572 -0.00960 2.73106 R24 2.30252 -0.00067 0.00037 -0.00055 -0.00018 2.30234 R25 2.75370 -0.00339 0.00109 -0.00637 -0.00527 2.74842 R26 2.59522 -0.00101 -0.00018 -0.00151 -0.00166 2.59355 R27 2.64233 -0.00063 -0.00141 -0.00000 -0.00144 2.64090 R28 2.58792 -0.00007 -0.00040 -0.00111 -0.00150 2.58642 R29 2.62260 -0.00296 -0.00336 -0.00407 -0.00742 2.61518 R30 1.91676 -0.00113 -0.00206 -0.00034 -0.00240 1.91435 R31 2.69824 0.00115 -0.00178 0.00124 -0.00055 2.69768 R32 2.43545 -0.00056 -0.00038 -0.00132 -0.00170 2.43375 R33 2.61404 0.00028 -0.00098 0.00110 0.00011 2.61416 R34 2.46648 0.00036 0.00076 -0.00091 -0.00019 2.46629 R35 2.88006 -0.00123 -0.00046 -0.00614 -0.00660 2.87346 R36 2.07025 0.00003 -0.00005 0.00017 0.00012 2.07037 R37 2.06888 0.00010 0.00079 0.00128 0.00208 2.07095 R38 2.91518 0.00035 0.00185 -0.00188 -0.00012 2.91506 R39 2.07205 0.00001 -0.00019 0.00020 0.00001 2.07206 R40 2.91594 0.00186 0.00399 0.00899 0.01309 2.92903 R41 2.06975 0.00029 0.00099 0.00086 0.00185 2.07160 R42 2.89269 0.00111 0.00442 0.00286 0.00727 2.89996 R43 2.07941 0.00017 -0.00073 0.00042 -0.00031 2.07910 R44 2.07710 -0.00003 -0.00020 0.00069 0.00048 2.07758 R45 2.61677 -0.00108 0.00028 -0.00153 -0.00120 2.61557 R46 2.77242 -0.00084 -0.00117 0.00059 -0.00059 2.77183 R47 2.05635 0.00072 -0.00003 0.00319 0.00315 2.05950 R48 2.04791 -0.00081 -0.00150 -0.00053 -0.00203 2.04588 A1 1.77579 -0.00129 -0.00111 -0.01118 -0.01226 1.76352 A2 1.76148 0.00075 0.00431 0.00185 0.00614 1.76762 A3 2.01910 0.00008 0.00047 -0.00147 -0.00101 2.01809 A4 1.83213 0.00043 -0.00591 0.00229 -0.00359 1.82854 A5 1.96531 0.00066 0.00223 0.00632 0.00855 1.97386 A6 2.07387 -0.00070 -0.00048 0.00032 -0.00017 2.07370 A7 1.74626 -0.00004 0.00541 -0.00278 0.00258 1.74884 A8 1.85952 -0.00274 -0.00679 -0.00938 -0.01613 1.84339 A9 1.94297 0.00201 0.00502 0.01067 0.01572 1.95869 A10 1.74422 0.00082 0.00020 0.00032 0.00050 1.74472 A11 2.07759 -0.00067 -0.00162 -0.00360 -0.00526 2.07233 A12 2.05555 0.00020 -0.00220 0.00236 0.00020 2.05575 A13 1.77275 -0.00002 0.00191 0.00315 0.00505 1.77780 A14 1.77531 0.00056 0.00053 0.00438 0.00491 1.78022 A15 1.96613 0.00014 -0.00089 -0.00222 -0.00312 1.96301 A16 1.79219 -0.00015 0.00144 -0.00077 0.00066 1.79285 A17 2.05164 0.00022 0.00034 0.00330 0.00364 2.05528 A18 2.06359 -0.00064 -0.00263 -0.00638 -0.00900 2.05459 A19 2.28581 -0.00127 -0.00463 -0.00008 -0.00471 2.28110 A20 2.22496 -0.00217 -0.01053 -0.02137 -0.03190 2.19307 A21 2.09124 -0.00317 -0.00754 -0.01689 -0.02444 2.06680 A22 1.97759 -0.00120 -0.00053 -0.01056 -0.01109 1.96650 A23 1.99055 -0.00068 0.00006 -0.00281 -0.00275 1.98780 A24 1.95417 -0.00010 0.00073 -0.00044 0.00029 1.95446 A25 1.95145 -0.00015 0.00075 -0.00207 -0.00131 1.95014 A26 1.88159 0.00021 0.00038 0.00150 0.00188 1.88347 A27 1.89467 0.00004 -0.00047 0.00008 -0.00039 1.89428 A28 1.91729 -0.00007 0.00427 -0.00233 0.00176 1.91905 A29 2.28290 -0.00518 -0.00866 -0.01643 -0.02516 2.25774 A30 2.15180 0.00452 0.00947 0.01633 0.02589 2.17768 A31 1.82660 0.00063 0.00064 0.00116 0.00169 1.82829 A32 2.01581 0.00025 0.00180 -0.00039 0.00137 2.01718 A33 2.12277 -0.00026 -0.00127 -0.00028 -0.00168 2.12110 A34 2.13111 0.00002 0.00016 0.00605 0.00612 2.13723 A35 2.12707 0.00030 0.00064 0.00168 0.00233 2.12939 A36 1.83441 0.00032 0.00211 0.00158 0.00348 1.83789 A37 1.87191 0.00077 0.00881 0.00978 0.01847 1.89038 A38 1.89310 0.00083 0.00824 0.00992 0.01791 1.91101 A39 1.90781 -0.00085 -0.00902 -0.00556 -0.01441 1.89340 A40 1.91200 0.00023 0.00259 0.00098 0.00320 1.91520 A41 1.96570 -0.00089 -0.00707 -0.00915 -0.01617 1.94953 A42 1.91170 -0.00002 -0.00279 -0.00497 -0.00778 1.90392 A43 1.92459 -0.00389 -0.00971 -0.01480 -0.02432 1.90028 A44 1.83619 0.00014 -0.00191 -0.00757 -0.00958 1.82661 A45 1.93264 0.00163 -0.00058 0.01496 0.01440 1.94704 A46 1.97614 0.00298 0.01063 0.00867 0.01923 1.99537 A47 1.87887 0.00022 0.00396 0.00013 0.00400 1.88287 A48 1.91606 -0.00105 -0.00260 -0.00091 -0.00354 1.91252 A49 1.93183 -0.00088 -0.00479 -0.00159 -0.00651 1.92532 A50 1.85203 0.00148 -0.00080 0.00348 0.00257 1.85460 A51 1.87357 -0.00054 0.00019 0.00001 0.00017 1.87374 A52 1.98685 -0.00160 -0.00452 -0.01412 -0.01866 1.96819 A53 1.88417 0.00189 0.00889 0.01569 0.02460 1.90878 A54 1.93259 -0.00037 0.00096 -0.00322 -0.00216 1.93042 A55 2.00165 0.00003 0.00386 0.00041 0.00431 2.00596 A56 1.96758 0.00042 0.00202 -0.00071 0.00138 1.96896 A57 1.94530 0.00024 -0.00016 0.00638 0.00621 1.95151 A58 1.75822 0.00008 0.00093 -0.00207 -0.00129 1.75694 A59 1.88485 -0.00030 -0.00418 -0.00323 -0.00740 1.87745 A60 1.89492 -0.00054 -0.00288 -0.00188 -0.00479 1.89013 A61 1.94681 0.00048 0.00177 0.00333 0.00511 1.95191 A62 1.87458 0.00119 0.00371 0.00165 0.00538 1.87996 A63 1.94935 -0.00062 -0.00357 0.00235 -0.00122 1.94813 A64 1.77064 -0.00210 -0.00195 -0.00816 -0.01010 1.76053 A65 1.96140 0.00071 0.00094 0.00232 0.00323 1.96463 A66 1.95198 0.00027 -0.00054 -0.00244 -0.00299 1.94899 A67 2.27579 -0.00140 -0.00013 -0.00416 -0.00430 2.27149 A68 1.86958 0.00034 0.00076 0.00063 0.00132 1.87090 A69 2.13736 0.00106 -0.00043 0.00356 0.00319 2.14055 A70 2.11392 -0.00036 -0.00130 -0.00079 -0.00213 2.11179 A71 2.18330 0.00043 0.00011 0.00152 0.00160 2.18489 A72 1.98596 -0.00006 0.00116 -0.00064 0.00049 1.98644 A73 1.91711 -0.00042 -0.00184 -0.00127 -0.00321 1.91390 A74 2.26730 0.00154 0.00360 0.00429 0.00790 2.27520 A75 2.09877 -0.00112 -0.00167 -0.00304 -0.00468 2.09409 A76 2.20013 -0.00042 -0.00168 -0.00061 -0.00227 2.19786 A77 1.98203 0.00051 0.00262 0.00389 0.00648 1.98851 A78 2.10103 -0.00009 -0.00090 -0.00330 -0.00422 2.09682 A79 1.97705 -0.00088 -0.00156 -0.00181 -0.00353 1.97352 A80 2.10205 0.00045 0.00251 -0.00032 0.00226 2.10431 A81 2.20327 0.00044 -0.00036 0.00156 0.00127 2.20454 D1 -3.01058 -0.00009 0.00079 0.01361 0.01437 -2.99620 D2 1.38777 -0.00041 0.00609 0.01369 0.01980 1.40758 D3 -0.87453 -0.00014 0.00304 0.01279 0.01584 -0.85869 D4 -1.62695 0.00005 -0.01202 -0.07497 -0.08702 -1.71397 D5 0.20273 0.00055 -0.00945 -0.07604 -0.08547 0.11726 D6 2.48367 0.00044 -0.01307 -0.06935 -0.08241 2.40126 D7 2.75427 -0.00087 -0.00927 -0.03822 -0.04752 2.70675 D8 0.91400 0.00014 -0.00795 -0.02749 -0.03542 0.87858 D9 -1.30194 -0.00061 -0.00537 -0.03840 -0.04377 -1.34571 D10 -1.22841 -0.00090 -0.00836 -0.07831 -0.08666 -1.31507 D11 0.58009 -0.00072 -0.00808 -0.08132 -0.08933 0.49076 D12 2.84250 -0.00110 -0.01235 -0.07778 -0.09021 2.75230 D13 -3.09104 -0.00182 0.00176 0.05226 0.05401 -3.03703 D14 1.29073 0.00085 0.00742 0.06266 0.07011 1.36084 D15 -0.97242 0.00034 0.01132 0.06171 0.07301 -0.89941 D16 1.30723 0.00032 0.00267 0.03441 0.03705 1.34428 D17 3.11721 -0.00013 0.00675 0.02917 0.03594 -3.13004 D18 -0.88865 -0.00019 0.00326 0.02630 0.02956 -0.85909 D19 3.06673 0.00263 0.01533 0.08357 0.09891 -3.11754 D20 1.22110 0.00264 0.01314 0.08234 0.09546 1.31657 D21 -1.00587 0.00296 0.01652 0.08847 0.10499 -0.90089 D22 1.49889 -0.00007 0.00255 0.02657 0.02913 1.52801 D23 -2.95196 0.00047 0.00406 0.03191 0.03598 -2.91597 D24 -0.65451 -0.00037 0.00204 0.02506 0.02708 -0.62742 D25 -2.69553 0.00016 0.00514 0.03139 0.03654 -2.65899 D26 1.75730 0.00006 0.00256 0.02700 0.02957 1.78687 D27 -0.53299 0.00039 0.00281 0.02808 0.03089 -0.50210 D28 3.06104 0.00036 -0.00097 -0.05989 -0.06064 3.00040 D29 0.99742 -0.00078 -0.01307 -0.07166 -0.08497 0.91245 D30 -1.08605 -0.00076 -0.00936 -0.06828 -0.07760 -1.16365 D31 1.44529 -0.00020 0.00246 0.01043 0.01294 1.45822 D32 -2.83922 0.00021 0.00764 0.00754 0.01515 -2.82407 D33 -0.70307 -0.00001 0.00523 0.00932 0.01454 -0.68853 D34 -1.33797 -0.00076 0.00549 0.01400 0.01952 -1.31844 D35 3.01959 0.00084 0.00496 0.02113 0.02607 3.04567 D36 0.87329 0.00009 0.00538 0.02157 0.02693 0.90022 D37 -2.51083 -0.00195 -0.00412 -0.03840 -0.04269 -2.55352 D38 -0.37432 -0.00045 0.00210 -0.04083 -0.03864 -0.41296 D39 1.69472 -0.00078 -0.00241 -0.03858 -0.04105 1.65367 D40 2.09565 -0.00162 -0.01078 0.01744 0.00664 2.10230 D41 -0.06802 -0.00009 -0.00183 0.03348 0.03164 -0.03638 D42 -2.13517 -0.00015 -0.00264 0.03543 0.03275 -2.10243 D43 0.44827 -0.00002 0.02520 0.00174 0.02685 0.47512 D44 -1.60363 0.00053 0.02744 0.01576 0.04335 -1.56028 D45 2.55836 -0.00020 0.02115 0.01130 0.03246 2.59082 D46 -2.95233 0.00005 0.03375 0.00845 0.04207 -2.91026 D47 1.27896 0.00060 0.03600 0.02248 0.05857 1.33753 D48 -0.84223 -0.00012 0.02971 0.01801 0.04768 -0.79455 D49 -0.25424 0.00089 0.01445 0.02032 0.03453 -0.21970 D50 2.91981 0.00087 0.00738 0.01878 0.02592 2.94573 D51 3.11050 0.00019 0.00568 0.01221 0.01789 3.12838 D52 0.00136 0.00018 -0.00139 0.01067 0.00927 0.01063 D53 -2.93699 0.00045 0.00784 -0.03967 -0.03217 -2.96916 D54 0.24515 0.00023 -0.00642 -0.02537 -0.03205 0.21310 D55 0.00284 -0.00044 0.01279 -0.03745 -0.02461 -0.02177 D56 -3.09821 -0.00066 -0.00147 -0.02315 -0.02449 -3.12270 D57 -3.08514 0.00000 -0.00064 -0.01692 -0.01754 -3.10268 D58 0.01969 0.00000 0.00740 -0.01525 -0.00782 0.01187 D59 -0.11583 0.00008 0.00740 0.01768 0.02497 -0.09087 D60 2.98900 0.00008 0.01543 0.01935 0.03468 3.02368 D61 -0.04680 0.00007 -0.00385 0.01833 0.01446 -0.03234 D62 3.09307 0.00013 0.00642 0.01044 0.01689 3.10995 D63 -3.01520 0.00001 -0.01174 -0.01576 -0.02763 -3.04283 D64 0.12466 0.00008 -0.00147 -0.02366 -0.02520 0.09946 D65 -3.11769 -0.00029 0.00109 -0.01480 -0.01364 -3.13133 D66 0.01798 0.00010 0.00215 0.00108 0.00325 0.02123 D67 0.02708 -0.00011 -0.00091 -0.01142 -0.01237 0.01471 D68 -3.11267 -0.00017 -0.01185 -0.00304 -0.01495 -3.12762 D69 0.00644 -0.00038 0.01688 -0.03883 -0.02195 -0.01550 D70 -3.13356 -0.00021 0.00621 -0.02859 -0.02240 3.12723 D71 -0.00571 0.00051 -0.01830 0.04714 0.02879 0.02308 D72 3.09253 0.00074 -0.00298 0.03179 0.02868 3.12122 D73 0.95896 -0.00094 -0.00278 -0.00088 -0.00378 0.95518 D74 3.04319 -0.00075 -0.01031 -0.00719 -0.01749 3.02570 D75 -1.08689 -0.00091 -0.00554 -0.00928 -0.01495 -1.10184 D76 3.01028 0.00061 0.01330 0.01693 0.03022 3.04050 D77 -1.18868 0.00080 0.00577 0.01063 0.01651 -1.17217 D78 0.96442 0.00064 0.01054 0.00854 0.01906 0.98348 D79 -1.14071 0.00015 0.00668 0.00504 0.01174 -1.12898 D80 0.94352 0.00033 -0.00085 -0.00127 -0.00197 0.94154 D81 3.09662 0.00017 0.00392 -0.00336 0.00057 3.09719 D82 2.77892 0.00149 0.00294 0.03077 0.03369 2.81261 D83 0.66118 0.00091 -0.00202 0.03278 0.03069 0.69187 D84 -1.32378 0.00158 0.00222 0.03690 0.03909 -1.28469 D85 -1.40139 -0.00150 -0.00423 0.01254 0.00827 -1.39312 D86 2.76406 -0.00208 -0.00919 0.01455 0.00527 2.76933 D87 0.77909 -0.00141 -0.00495 0.01867 0.01368 0.79277 D88 0.69878 0.00003 0.00602 0.01785 0.02391 0.72268 D89 -1.41896 -0.00055 0.00106 0.01986 0.02091 -1.39806 D90 2.87926 0.00012 0.00529 0.02399 0.02931 2.90857 D91 -1.51204 -0.00026 -0.00363 -0.01228 -0.01587 -1.52792 D92 0.47912 0.00020 0.00031 -0.01333 -0.01299 0.46613 D93 2.56648 -0.00038 -0.00103 -0.01993 -0.02094 2.54554 D94 2.64218 0.00079 0.00575 -0.00401 0.00175 2.64393 D95 -1.64984 0.00126 0.00969 -0.00507 0.00463 -1.64521 D96 0.43752 0.00067 0.00835 -0.01166 -0.00332 0.43420 D97 0.51566 -0.00025 -0.00337 -0.01195 -0.01532 0.50033 D98 2.50682 0.00021 0.00058 -0.01300 -0.01244 2.49438 D99 -1.68901 -0.00037 -0.00076 -0.01960 -0.02039 -1.70940 D100 -0.77097 -0.00012 -0.00289 -0.00809 -0.01098 -0.78195 D101 -2.81542 -0.00017 -0.00543 -0.00872 -0.01413 -2.82955 D102 1.37372 0.00009 -0.00516 -0.00558 -0.01075 1.36297 D103 1.37070 0.00017 0.00327 -0.00923 -0.00595 1.36475 D104 -0.67376 0.00013 0.00073 -0.00987 -0.00910 -0.68286 D105 -2.76780 0.00038 0.00100 -0.00672 -0.00572 -2.77352 D106 -2.93517 -0.00032 -0.00196 -0.01442 -0.01639 -2.95157 D107 1.30356 -0.00036 -0.00450 -0.01505 -0.01955 1.28401 D108 -0.79048 -0.00011 -0.00423 -0.01191 -0.01616 -0.80665 D109 -0.00486 0.00012 -0.00946 0.01684 0.00737 0.00251 D110 3.13532 -0.00003 0.00007 0.00776 0.00779 -3.14008 D111 -3.11716 0.00016 -0.01585 0.01562 -0.00028 -3.11744 D112 0.02302 0.00001 -0.00632 0.00654 0.00013 0.02315 D113 -0.04928 0.00021 0.01409 0.00666 0.02079 -0.02849 D114 3.09405 0.00039 0.00246 0.01780 0.02029 3.11434 D115 3.09851 -0.00021 0.01297 -0.00994 0.00308 3.10160 D116 -0.04135 -0.00002 0.00135 0.00121 0.00259 -0.03876 Item Value Threshold Converged? Maximum Force 0.005181 0.002500 NO RMS Force 0.001171 0.001667 YES Maximum Displacement 0.552231 0.010000 NO RMS Displacement 0.123270 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.958611 0.000000 3 P 2.896767 5.232652 0.000000 4 O 1.618291 1.636984 3.634300 0.000000 5 O 1.620365 4.117278 1.635776 2.499788 0.000000 6 O 3.444524 1.600848 5.475822 2.484083 4.710341 7 O 1.605202 3.518699 2.996046 2.492294 2.555042 8 O 3.211534 1.606238 5.979490 2.583706 4.641259 9 O 4.092812 6.346007 1.597182 4.722284 2.510117 10 O 3.408541 4.856913 1.596362 3.439676 2.511948 11 O 8.632558 7.057115 10.546782 8.141932 10.055673 12 O 8.013638 6.280184 9.420395 7.235286 9.173710 13 O 5.295888 4.334346 6.953841 4.946573 6.589850 14 O 1.470472 3.490222 4.022083 2.615281 2.580129 15 O 4.123073 1.470329 6.022281 2.581151 4.951842 16 O 3.356522 5.920429 1.480399 4.434425 2.592022 17 O 7.618718 8.149765 9.725696 8.397055 8.990758 18 N 6.494635 5.985856 8.353079 6.566306 7.915454 19 N 4.398331 4.346614 6.684323 4.720516 5.930362 20 N 5.376251 6.007880 7.678540 6.158736 6.796142 21 N 7.847072 7.744043 9.760803 8.229778 9.275341 22 C 4.853530 2.619039 6.889674 3.865680 6.155550 23 C 6.521677 5.557898 8.241096 6.273945 7.875923 24 C 5.604794 3.912285 7.276496 4.832095 6.836904 25 C 7.251977 5.680230 9.206991 6.738228 8.673035 26 C 7.076745 5.169865 8.825224 6.278987 8.361597 27 C 5.690837 5.506905 7.773483 5.975347 7.172695 28 C 6.575523 6.994490 8.740938 7.268963 7.999652 29 C 6.653530 6.715489 8.721777 7.126050 8.110955 30 C 4.278552 4.760125 6.695392 4.929757 5.781320 31 C 7.733278 7.342727 9.542490 7.913873 9.144159 32 H 2.179019 4.484965 2.763375 3.350176 2.684018 33 H 3.482461 2.189461 6.237271 2.933699 4.756635 34 H 4.116856 5.479461 2.155077 4.176707 3.348412 35 H 4.467346 6.972362 2.159376 5.336465 2.921303 36 H 8.871543 7.418394 10.917647 8.499443 10.355259 37 H 8.187034 6.312630 9.444667 7.264357 9.243743 38 H 3.795725 3.506673 6.041491 3.898916 5.315426 39 H 5.425041 2.809830 7.326226 4.180579 6.588170 40 H 5.115985 2.904481 7.463414 4.281826 6.562622 41 H 7.234774 6.404347 8.656044 7.010518 8.478983 42 H 5.701105 4.142878 6.966536 4.847034 6.728547 43 H 6.911102 5.240238 9.134431 6.409774 8.417878 44 H 7.454156 5.184261 9.337177 6.489255 8.747902 45 H 3.419567 4.168170 5.986868 4.167410 4.914244 46 H 8.607255 8.085238 10.282817 8.699718 9.978960 6 7 8 9 10 6 O 0.000000 7 O 3.231206 0.000000 8 O 2.456141 3.887341 0.000000 9 O 6.831452 4.528122 7.094081 0.000000 10 O 4.969141 3.333480 5.975419 2.494477 0.000000 11 O 5.718909 7.787838 6.960312 12.088141 10.066013 12 O 4.836703 7.124325 6.808827 10.887426 8.588225 13 O 2.776234 4.281058 4.607985 8.507739 6.518146 14 O 4.169025 2.648444 3.035160 4.986732 4.797145 15 O 2.643448 4.823260 2.635102 6.914765 5.406614 16 O 5.857486 2.867571 6.473080 2.635350 2.634093 17 O 7.535960 7.037729 7.049074 11.076817 10.360395 18 N 4.654993 5.442411 5.671335 9.932616 8.267400 19 N 3.492152 3.698200 3.695171 8.175431 6.888399 20 N 5.592429 4.987042 4.904218 9.005958 8.308594 21 N 6.618654 6.860645 7.078081 11.300933 9.958339 22 C 1.446545 4.550383 3.142137 8.252524 6.283508 23 C 4.063214 5.473774 5.581356 9.815460 7.879409 24 C 2.405560 4.869627 4.465973 8.740610 6.592567 25 C 4.323535 6.457407 5.639113 10.733776 8.740089 26 C 3.802335 6.358431 5.526862 10.289504 8.118498 27 C 4.430232 4.796416 4.919673 9.309732 7.911650 28 C 6.327252 5.953146 5.973067 10.140501 9.279062 29 C 5.758201 5.803727 5.930399 10.223038 9.027140 30 C 4.324316 3.887245 3.777118 8.071596 7.190829 31 C 6.045324 6.651191 6.908450 11.121729 9.535336 32 H 4.180029 0.979475 4.769519 4.278903 3.425159 33 H 3.357205 4.467119 0.973314 7.183273 6.343076 34 H 5.338638 3.689944 6.632783 3.029084 0.972640 35 H 7.471795 4.914059 7.551815 0.973560 3.366138 36 H 6.154381 8.056515 7.115310 12.467067 10.562696 37 H 4.954992 7.370812 7.030011 10.847014 8.473022 38 H 2.520136 3.068218 3.159169 7.548758 6.078113 39 H 2.085783 5.300700 3.579709 8.580422 6.551841 40 H 2.073323 4.929318 2.838355 8.823826 7.040581 41 H 4.843510 6.039320 6.574453 10.237767 8.217329 42 H 2.672166 4.896235 5.023328 8.391292 6.090281 43 H 4.086414 6.310655 4.943550 10.627486 8.779676 44 H 4.053881 6.945400 5.515223 10.735844 8.586572 45 H 4.067016 3.373434 3.133023 7.271804 6.567236 46 H 6.697172 7.456754 7.770387 11.875253 10.167268 11 12 13 14 15 11 O 0.000000 12 O 2.703785 0.000000 13 O 3.608762 3.105374 0.000000 14 O 8.948628 8.738893 5.911077 0.000000 15 O 7.701029 6.675740 5.332500 4.664652 0.000000 16 O 10.352751 9.410003 6.777541 4.311230 6.936863 17 O 7.123811 8.827584 6.452777 6.954927 9.485272 18 N 3.202036 4.310226 2.336586 6.690508 7.139213 19 N 5.097406 5.730689 2.846985 4.310200 5.708500 20 N 6.810180 7.955885 5.185688 4.677486 7.377755 21 N 4.515838 6.316546 4.570474 7.711041 8.980946 22 C 4.568788 3.744227 2.434445 5.421041 3.196419 23 C 2.485275 2.887804 1.417753 6.965238 6.524432 24 C 3.655702 2.455753 1.445214 6.310859 4.557320 25 C 1.403951 2.381887 2.344433 7.608959 6.394125 26 C 2.448831 1.413619 2.396991 7.658132 5.625339 27 C 4.296022 5.377627 2.853383 5.653025 6.790243 28 C 6.288281 7.786747 5.289148 6.025217 8.340543 29 C 4.956442 6.472666 4.187336 6.400200 8.017682 30 C 6.313546 7.096416 4.208095 3.758968 6.155587 31 C 3.423268 5.087828 3.668800 7.818263 8.493924 32 H 8.384578 7.776224 4.891303 3.033326 5.771917 33 H 7.817853 7.724699 5.579281 3.029456 2.861086 34 H 10.059114 8.465414 6.525550 5.527215 6.054581 35 H 12.633480 11.575618 9.056178 5.140002 7.627983 36 H 0.970324 3.659640 4.068525 9.040534 8.143240 37 H 3.598343 0.969635 3.673404 9.012202 6.521873 38 H 5.071558 5.230607 2.251782 3.986737 4.866005 39 H 5.067049 3.919139 3.376993 6.049768 2.840030 40 H 4.305024 4.151779 2.754305 5.388929 3.555032 41 H 2.640937 2.712356 2.086787 7.795181 7.326783 42 H 4.412289 2.543875 2.058078 6.624381 4.647889 43 H 2.080743 3.317185 2.675396 7.086054 5.973904 44 H 2.889242 2.086202 3.306786 7.969139 5.394135 45 H 7.048901 7.557606 4.625575 2.714922 5.561824 46 H 3.156382 4.885409 4.114093 8.790216 9.157191 16 17 18 19 20 16 O 0.000000 17 O 9.016613 0.000000 18 N 7.873366 4.604933 0.000000 19 N 6.345006 4.075205 2.485786 0.000000 20 N 7.163645 2.305141 4.094209 2.380210 0.000000 21 N 9.077061 3.065352 2.255207 3.567025 3.769072 22 C 7.212419 7.640821 4.277854 3.758510 5.964281 23 C 7.929672 6.017217 1.454403 3.187104 5.244097 24 C 7.374942 7.609615 3.538604 3.866340 6.222684 25 C 9.080897 6.665895 2.518578 3.971132 5.938625 26 C 8.886452 7.953303 3.692989 4.700981 6.913760 27 C 7.289449 3.605275 1.372449 1.368675 2.737417 28 C 8.105256 1.218348 3.609618 2.857977 1.427552 29 C 8.102365 2.386488 2.218660 2.415111 2.424944 30 C 6.321434 3.472567 3.661171 1.383894 1.287885 31 C 8.934239 4.275473 1.397502 3.544661 4.500292 32 H 2.188441 7.068874 5.818325 4.157444 5.140938 33 H 6.835859 7.481606 6.549827 4.468002 5.321095 34 H 2.730326 10.589162 8.278384 7.145137 8.649424 35 H 2.764901 11.071484 10.307163 8.470652 9.058724 36 H 10.662096 6.506733 3.102914 5.013311 6.435476 37 H 9.550296 9.678664 5.177304 6.379962 8.671608 38 H 5.846172 5.084610 2.790844 1.013031 3.285133 39 H 7.821516 8.673284 5.278145 4.833211 6.982413 40 H 7.730215 6.988159 4.021909 3.377078 5.384161 41 H 8.255505 6.632185 2.072884 4.095562 6.062666 42 H 7.117268 8.465993 4.317383 4.643725 7.023492 43 H 9.070755 6.165661 2.650476 3.526650 5.335397 44 H 9.539390 8.517487 4.541183 5.295145 7.424130 45 H 5.766320 4.365629 4.544888 2.080050 2.062977 46 H 9.662765 5.197271 2.159627 4.537558 5.579357 21 22 23 24 25 21 N 0.000000 22 C 6.329707 0.000000 23 C 3.632424 3.431044 0.000000 24 C 5.762598 1.520570 2.344590 0.000000 25 C 4.347054 3.232006 1.542582 2.377945 0.000000 26 C 5.754177 2.557115 2.368699 1.549978 1.534595 27 C 2.262221 4.353208 2.555517 4.052299 3.439969 28 C 2.587108 6.454424 4.970126 6.437636 5.670664 29 C 1.383353 5.677757 3.638847 5.388375 4.409050 30 C 4.079429 4.802162 4.542992 5.153714 5.250706 31 C 1.305102 5.601911 2.527183 4.806621 3.298720 32 H 7.037546 5.456096 5.984089 5.635326 7.106800 33 H 7.814067 4.032620 6.525111 5.409353 6.529179 34 H 9.989840 6.564436 7.842301 6.655399 8.787967 35 H 11.515949 8.909769 10.313999 9.398434 11.287055 36 H 3.954175 5.070791 2.838001 4.313005 1.936672 37 H 7.244795 3.890181 3.730620 2.745394 3.232385 38 H 4.344941 2.935982 3.019510 3.120326 3.790071 39 H 7.339393 1.095592 4.304827 2.153462 3.861059 40 H 5.853177 1.095901 3.431528 2.178396 3.014055 41 H 3.970350 4.239902 1.096488 2.910071 2.171518 42 H 6.572196 2.149261 3.061753 1.096244 3.277650 43 H 4.255909 3.005746 2.148182 2.688418 1.100214 44 H 6.485261 2.639918 3.344756 2.217869 2.193083 45 H 5.162056 4.796327 5.223264 5.393813 5.875603 46 H 2.132788 6.118776 2.798942 5.129181 3.418273 26 27 28 29 30 26 C 0.000000 27 C 4.517000 0.000000 28 C 6.873936 2.469070 0.000000 29 C 5.679435 1.384100 1.466790 0.000000 30 C 6.013219 2.328911 2.376000 2.714032 0.000000 31 C 4.668882 2.193970 3.580145 2.137743 4.449883 32 H 7.097133 5.145183 6.067845 6.005564 4.204154 33 H 6.424022 5.712617 6.484898 6.614058 4.310069 34 H 8.147356 8.045350 9.511244 9.159264 7.555108 35 H 10.947269 9.599864 10.210475 10.409775 8.229109 36 H 3.257769 4.078758 5.779816 4.495697 6.106766 37 H 1.951900 6.170690 8.603978 7.330091 7.730953 38 H 4.194425 2.085580 3.867741 3.331501 2.108555 39 H 2.857221 5.423681 7.499476 6.730820 5.817105 40 H 2.783035 3.941882 5.846593 5.154153 4.317885 41 H 2.760399 3.344466 5.660686 4.257561 5.430072 42 H 2.190920 4.880654 7.283165 6.229651 5.907596 43 H 2.150708 3.160145 5.171500 4.086522 4.667161 44 H 1.099409 5.226028 7.455191 6.353507 6.513625 45 H 6.422216 3.288783 3.369324 3.802298 1.089842 46 H 4.743006 3.222308 4.609395 3.195494 5.514313 31 32 33 34 35 31 C 0.000000 32 H 6.915273 0.000000 33 H 7.739558 5.290872 0.000000 34 H 9.502510 3.661193 7.091203 0.000000 35 H 11.436740 4.522569 7.590546 3.829634 0.000000 36 H 3.027948 8.617328 7.929960 10.592859 12.956459 37 H 6.026652 8.056297 7.917999 8.336200 11.591903 38 H 4.066889 3.693062 4.036484 6.339670 7.938223 39 H 6.562838 6.237258 4.333555 6.856136 9.306250 40 H 5.258720 5.818853 3.685300 7.387929 9.409092 41 H 2.725128 6.453745 7.532106 8.052183 10.747936 42 H 5.562734 5.623823 5.945376 6.049409 9.111984 43 H 3.472668 7.010071 5.770799 8.944391 11.146443 44 H 5.479635 7.760115 6.328342 8.697655 11.422495 45 H 5.462616 3.745456 3.534058 7.042649 7.417254 46 H 1.082632 7.716890 8.631298 10.058760 12.226133 36 37 38 39 40 36 H 0.000000 37 H 4.560144 0.000000 38 H 5.174715 5.769003 0.000000 39 H 5.652563 3.820560 4.008867 0.000000 40 H 4.628333 4.459818 2.773507 1.785089 0.000000 41 H 3.105172 3.567620 3.925651 5.014505 4.401821 42 H 5.167473 2.521206 3.805829 2.455910 3.074293 43 H 2.212853 4.054872 3.440335 3.677806 2.430166 44 H 3.628418 2.290347 4.781675 2.584166 2.725693 45 H 6.925391 8.089816 2.375609 5.725826 4.385362 46 H 2.800024 5.842207 4.946617 6.998368 5.855808 41 42 43 44 45 41 H 0.000000 42 H 3.320472 0.000000 43 H 3.050131 3.745492 0.000000 44 H 3.822223 2.816029 2.425626 0.000000 45 H 6.133225 6.059326 5.257134 6.840082 0.000000 46 H 2.620421 5.796773 3.842861 5.575332 6.508401 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.841293 0.612980 0.598769 2 15 0 -1.354951 -1.645788 1.799658 3 15 0 -4.893042 0.445188 -1.439228 4 8 0 -2.611378 -0.928777 1.033497 5 8 0 -4.385881 0.570829 0.110857 6 8 0 -0.289021 -1.700154 0.606530 7 8 0 -1.985716 0.687674 -0.757359 8 8 0 -0.693700 -0.500398 2.711157 9 8 0 -6.480515 0.493511 -1.270162 10 8 0 -4.619746 -1.095794 -1.753964 11 8 0 5.322709 -1.985827 -0.457797 12 8 0 3.551215 -3.729938 -1.520969 13 8 0 1.861571 -1.164596 -1.065476 14 8 0 -2.594992 1.613198 1.648144 15 8 0 -1.747040 -2.902201 2.455066 16 8 0 -4.262947 1.450996 -2.324050 17 8 0 3.522324 4.799263 0.754583 18 7 0 3.448725 0.549541 -1.017379 19 7 0 1.496727 1.288373 0.332793 20 7 0 1.648857 3.517099 1.154398 21 7 0 4.641356 2.458503 -0.877898 22 6 0 0.958309 -2.398128 0.829000 23 6 0 3.239185 -0.873671 -1.231510 24 6 0 1.701131 -2.482758 -0.495080 25 6 0 3.955690 -1.782046 -0.211198 26 6 0 3.128692 -3.067723 -0.345698 27 6 0 2.725867 1.430310 -0.252305 28 6 0 2.943683 3.738928 0.595718 29 6 0 3.462427 2.599112 -0.167954 30 6 0 1.024485 2.400240 1.007996 31 6 0 4.615679 1.242382 -1.350849 32 1 0 -2.297971 1.391738 -1.362472 33 1 0 -1.192010 -0.307242 3.524618 34 1 0 -4.455246 -1.246380 -2.700691 35 1 0 -6.819619 1.406102 -1.272344 36 1 0 5.808932 -1.234672 -0.082454 37 1 0 3.098861 -4.586076 -1.571923 38 1 0 0.928064 0.464508 0.177546 39 1 0 0.751102 -3.407196 1.202053 40 1 0 1.534265 -1.848805 1.582338 41 1 0 3.582926 -1.115959 -2.244142 42 1 0 1.113102 -3.076707 -1.204444 43 1 0 3.779164 -1.360946 0.789795 44 1 0 3.230632 -3.710532 0.540363 45 1 0 0.031193 2.268348 1.436634 46 1 0 5.370281 0.781346 -1.975439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1704087 0.0769324 0.0645694 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4173.5984905140 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49212378 A.U. after 13 cycles Convg = 0.6853D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005949155 RMS 0.000828601 Step number 15 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 4.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00339 0.00418 0.00635 0.01098 0.01303 Eigenvalues --- 0.01369 0.01485 0.01942 0.02233 0.02277 Eigenvalues --- 0.02373 0.02396 0.02465 0.02558 0.02671 Eigenvalues --- 0.02700 0.02860 0.02963 0.03114 0.03259 Eigenvalues --- 0.03727 0.04163 0.04462 0.05208 0.05303 Eigenvalues --- 0.05372 0.05425 0.05453 0.05468 0.05483 Eigenvalues --- 0.05520 0.05550 0.05602 0.05727 0.05781 Eigenvalues --- 0.05934 0.06116 0.07122 0.07552 0.08250 Eigenvalues --- 0.09537 0.10441 0.11686 0.12871 0.13710 Eigenvalues --- 0.13737 0.13867 0.13973 0.14699 0.14874 Eigenvalues --- 0.14976 0.15069 0.15879 0.15984 0.15988 Eigenvalues --- 0.15997 0.16001 0.16009 0.16026 0.16044 Eigenvalues --- 0.16207 0.16367 0.16781 0.17265 0.17991 Eigenvalues --- 0.20041 0.20480 0.21077 0.21653 0.21715 Eigenvalues --- 0.21736 0.22042 0.22144 0.22405 0.23522 Eigenvalues --- 0.23617 0.24182 0.24407 0.24920 0.24987 Eigenvalues --- 0.25065 0.25337 0.25915 0.27148 0.27331 Eigenvalues --- 0.28069 0.29527 0.33911 0.34042 0.34221 Eigenvalues --- 0.34260 0.34280 0.34362 0.36808 0.38333 Eigenvalues --- 0.39353 0.40134 0.41635 0.41806 0.43685 Eigenvalues --- 0.44346 0.46296 0.49504 0.50249 0.51102 Eigenvalues --- 0.51500 0.51711 0.54526 0.55815 0.56935 Eigenvalues --- 0.58856 0.60031 0.61358 0.64076 0.67374 Eigenvalues --- 0.76918 0.77035 0.77232 0.79786 0.84305 Eigenvalues --- 0.92887 0.93240 0.95120 0.95232 0.95855 Eigenvalues --- 0.96924 0.98173 0.98787 0.99861 1.00047 Eigenvalues --- 1.00361 1.033521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.465 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.82820 0.41813 -0.46393 -0.04830 0.20514 DIIS coeff's: 0.06077 Cosine: 0.674 > 0.620 Length: 1.138 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04561043 RMS(Int)= 0.00071627 Iteration 2 RMS(Cart)= 0.00153655 RMS(Int)= 0.00008678 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00008678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05813 0.00077 -0.00210 0.00092 -0.00118 3.05695 R2 3.06205 0.00595 -0.00178 0.00798 0.00620 3.06825 R3 3.03339 -0.00135 -0.00189 -0.00122 -0.00311 3.03028 R4 2.77879 -0.00055 -0.00017 -0.00101 -0.00118 2.77761 R5 3.09345 -0.00339 -0.00342 -0.00234 -0.00576 3.08769 R6 3.02516 0.00230 -0.00175 0.00267 0.00092 3.02608 R7 3.03535 0.00134 -0.00040 -0.00287 -0.00327 3.03208 R8 2.77852 -0.00051 -0.00001 -0.00032 -0.00033 2.77819 R9 3.09117 -0.00148 -0.00204 -0.00372 -0.00576 3.08541 R10 3.01824 0.00014 -0.00033 -0.00319 -0.00352 3.01472 R11 3.01669 0.00078 -0.00113 0.00021 -0.00093 3.01576 R12 2.79755 0.00095 -0.00086 0.00302 0.00216 2.79971 R13 2.73357 -0.00071 -0.00287 -0.00213 -0.00499 2.72858 R14 1.85094 0.00137 -0.00189 0.00402 0.00213 1.85307 R15 1.83930 -0.00034 -0.00098 -0.00087 -0.00185 1.83745 R16 1.83976 -0.00036 -0.00107 -0.00066 -0.00173 1.83803 R17 1.83802 -0.00035 -0.00101 -0.00087 -0.00189 1.83614 R18 2.65308 -0.00126 0.00074 -0.00283 -0.00209 2.65099 R19 1.83365 -0.00012 0.00020 -0.00047 -0.00027 1.83337 R20 2.67135 0.00012 -0.00006 -0.00154 -0.00160 2.66975 R21 1.83234 -0.00014 0.00031 -0.00013 0.00018 1.83252 R22 2.67917 0.00041 0.00001 0.00055 0.00059 2.67975 R23 2.73106 -0.00017 -0.00160 -0.00189 -0.00347 2.72759 R24 2.30234 -0.00031 -0.00003 -0.00026 -0.00029 2.30206 R25 2.74842 -0.00145 -0.00006 -0.00500 -0.00506 2.74336 R26 2.59355 0.00226 -0.00001 0.00317 0.00315 2.59670 R27 2.64090 -0.00027 -0.00066 -0.00078 -0.00142 2.63947 R28 2.58642 0.00123 -0.00008 0.00111 0.00098 2.58740 R29 2.61518 -0.00117 -0.00143 -0.00344 -0.00493 2.61026 R30 1.91435 -0.00018 -0.00115 -0.00069 -0.00184 1.91251 R31 2.69768 0.00102 -0.00002 0.00065 0.00068 2.69836 R32 2.43375 0.00046 -0.00057 0.00070 0.00012 2.43387 R33 2.61416 0.00009 -0.00047 0.00003 -0.00045 2.61370 R34 2.46629 -0.00029 0.00030 -0.00094 -0.00061 2.46567 R35 2.87346 -0.00004 -0.00166 0.00082 -0.00083 2.87263 R36 2.07037 -0.00004 0.00009 -0.00029 -0.00020 2.07017 R37 2.07095 -0.00011 0.00037 -0.00002 0.00035 2.07130 R38 2.91506 -0.00000 0.00072 -0.00055 0.00018 2.91524 R39 2.07206 0.00015 0.00004 0.00025 0.00029 2.07235 R40 2.92903 -0.00039 0.00281 0.00037 0.00317 2.93220 R41 2.07160 -0.00030 0.00050 -0.00067 -0.00017 2.07143 R42 2.89996 0.00016 0.00160 0.00037 0.00194 2.90190 R43 2.07910 0.00021 -0.00010 0.00054 0.00045 2.07955 R44 2.07758 -0.00024 -0.00014 -0.00045 -0.00060 2.07698 R45 2.61557 0.00015 0.00002 0.00038 0.00037 2.61594 R46 2.77183 -0.00032 -0.00069 -0.00085 -0.00150 2.77034 R47 2.05950 -0.00015 -0.00028 0.00049 0.00021 2.05971 R48 2.04588 -0.00009 -0.00071 -0.00073 -0.00144 2.04443 A1 1.76352 -0.00034 0.00128 -0.00773 -0.00645 1.75707 A2 1.76762 -0.00079 0.00033 -0.00013 0.00020 1.76783 A3 2.01809 0.00029 0.00030 -0.00127 -0.00098 2.01711 A4 1.82854 0.00206 -0.00165 0.00973 0.00808 1.83662 A5 1.97386 -0.00105 -0.00067 -0.00037 -0.00106 1.97281 A6 2.07370 -0.00005 0.00049 -0.00054 -0.00006 2.07364 A7 1.74884 -0.00098 0.00382 -0.00377 0.00002 1.74886 A8 1.84339 0.00036 -0.00558 0.00300 -0.00256 1.84083 A9 1.95869 0.00061 0.00252 0.00394 0.00650 1.96518 A10 1.74472 0.00007 0.00028 -0.00044 -0.00019 1.74453 A11 2.07233 -0.00047 0.00007 -0.00629 -0.00623 2.06609 A12 2.05575 0.00025 -0.00125 0.00298 0.00176 2.05751 A13 1.77780 -0.00034 -0.00103 0.00128 0.00025 1.77805 A14 1.78022 0.00043 -0.00170 0.00713 0.00544 1.78566 A15 1.96301 0.00057 0.00219 -0.00046 0.00172 1.96473 A16 1.79285 0.00013 -0.00013 0.00037 0.00025 1.79310 A17 2.05528 -0.00088 -0.00071 -0.00289 -0.00361 2.05166 A18 2.05459 0.00016 0.00087 -0.00356 -0.00270 2.05189 A19 2.28110 -0.00056 0.00118 -0.00414 -0.00296 2.27814 A20 2.19307 0.00296 0.00553 -0.00949 -0.00396 2.18910 A21 2.06680 0.00185 -0.00062 -0.00640 -0.00702 2.05978 A22 1.96650 0.00041 0.00151 -0.00421 -0.00271 1.96380 A23 1.98780 0.00033 -0.00151 0.00206 0.00054 1.98834 A24 1.95446 0.00022 0.00017 0.00083 0.00100 1.95546 A25 1.95014 -0.00005 0.00062 -0.00152 -0.00089 1.94925 A26 1.88347 0.00014 -0.00012 0.00166 0.00154 1.88501 A27 1.89428 0.00025 -0.00003 0.00117 0.00114 1.89542 A28 1.91905 -0.00013 -0.00100 0.00056 0.00015 1.91919 A29 2.25774 0.00112 -0.00329 -0.00055 -0.00394 2.25380 A30 2.17768 -0.00077 0.00435 -0.00008 0.00427 2.18195 A31 1.82829 -0.00029 -0.00003 0.00003 0.00000 1.82829 A32 2.01718 0.00022 0.00036 0.00102 0.00164 2.01882 A33 2.12110 0.00039 -0.00196 0.00188 0.00040 2.12150 A34 2.13723 -0.00068 -0.00099 -0.00211 -0.00260 2.13463 A35 2.12939 -0.00041 -0.00012 -0.00060 -0.00072 2.12868 A36 1.83789 -0.00002 0.00086 -0.00071 0.00019 1.83808 A37 1.89038 -0.00269 0.00305 -0.00301 -0.00003 1.89035 A38 1.91101 0.00102 0.00444 0.00214 0.00645 1.91747 A39 1.89340 0.00074 -0.00336 0.00024 -0.00305 1.89035 A40 1.91520 0.00140 0.00134 0.00652 0.00769 1.92289 A41 1.94953 -0.00019 -0.00415 -0.00495 -0.00907 1.94045 A42 1.90392 -0.00027 -0.00100 -0.00091 -0.00189 1.90203 A43 1.90028 -0.00015 -0.00177 -0.00249 -0.00437 1.89590 A44 1.82661 -0.00022 -0.00490 0.00219 -0.00236 1.82425 A45 1.94704 0.00036 0.00083 0.00480 0.00559 1.95263 A46 1.99537 0.00038 0.00795 -0.00127 0.00650 2.00188 A47 1.88287 0.00017 0.00069 0.00130 0.00200 1.88487 A48 1.91252 -0.00053 -0.00281 -0.00430 -0.00716 1.90537 A49 1.92532 -0.00072 -0.00336 -0.00180 -0.00531 1.92001 A50 1.85460 0.00041 -0.00067 0.00109 0.00054 1.85514 A51 1.87374 -0.00009 0.00147 0.00137 0.00276 1.87650 A52 1.96819 -0.00004 -0.00119 -0.00785 -0.00917 1.95902 A53 1.90878 0.00022 0.00448 0.00390 0.00846 1.91723 A54 1.93042 0.00020 -0.00075 0.00358 0.00286 1.93328 A55 2.00596 -0.00038 0.00291 -0.00491 -0.00213 2.00383 A56 1.96896 0.00016 0.00130 -0.00002 0.00117 1.97013 A57 1.95151 -0.00002 0.00109 0.00027 0.00142 1.95294 A58 1.75694 0.00025 -0.00316 0.00202 -0.00088 1.75605 A59 1.87745 0.00017 -0.00174 0.00309 0.00136 1.87881 A60 1.89013 -0.00016 -0.00106 -0.00003 -0.00115 1.88898 A61 1.95191 -0.00010 0.00139 -0.00095 0.00043 1.95234 A62 1.87996 0.00021 0.00266 -0.00289 -0.00025 1.87971 A63 1.94813 0.00002 -0.00091 0.00105 0.00018 1.94831 A64 1.76053 -0.00026 -0.00386 -0.00161 -0.00531 1.75523 A65 1.96463 0.00011 0.00062 0.00100 0.00150 1.96614 A66 1.94899 0.00001 0.00003 0.00304 0.00299 1.95198 A67 2.27149 0.00111 -0.00038 0.00274 0.00240 2.27390 A68 1.87090 -0.00066 0.00058 -0.00194 -0.00133 1.86956 A69 2.14055 -0.00046 -0.00014 -0.00082 -0.00106 2.13949 A70 2.11179 -0.00010 -0.00085 -0.00049 -0.00143 2.11036 A71 2.18489 0.00007 0.00048 0.00021 0.00061 2.18550 A72 1.98644 0.00004 0.00037 0.00047 0.00084 1.98728 A73 1.91390 0.00045 -0.00091 0.00156 0.00062 1.91452 A74 2.27520 -0.00072 0.00146 -0.00159 -0.00014 2.27506 A75 2.09409 0.00027 -0.00051 0.00003 -0.00049 2.09359 A76 2.19786 0.00035 -0.00020 0.00045 0.00015 2.19801 A77 1.98851 -0.00028 0.00057 0.00075 0.00136 1.98987 A78 2.09682 -0.00007 -0.00035 -0.00120 -0.00151 2.09531 A79 1.97352 0.00056 -0.00044 0.00130 0.00079 1.97431 A80 2.10431 -0.00022 0.00104 -0.00026 0.00062 2.10493 A81 2.20454 -0.00029 -0.00020 -0.00026 -0.00062 2.20392 D1 -2.99620 0.00048 -0.02074 0.03067 0.00992 -2.98628 D2 1.40758 -0.00138 -0.01945 0.02255 0.00311 1.41068 D3 -0.85869 -0.00089 -0.02052 0.02418 0.00367 -0.85502 D4 -1.71397 0.00015 0.04352 -0.07922 -0.03569 -1.74966 D5 0.11726 -0.00024 0.04381 -0.07922 -0.03541 0.08185 D6 2.40126 0.00056 0.04268 -0.07249 -0.02981 2.37145 D7 2.70675 -0.00057 0.01139 -0.03904 -0.02767 2.67909 D8 0.87858 -0.00052 0.01034 -0.03341 -0.02305 0.85553 D9 -1.34571 -0.00089 0.01236 -0.04120 -0.02884 -1.37454 D10 -1.31507 -0.00118 0.02762 -0.07698 -0.04938 -1.36444 D11 0.49076 -0.00133 0.02768 -0.07794 -0.05022 0.44054 D12 2.75230 -0.00031 0.02376 -0.06906 -0.04534 2.70696 D13 -3.03703 -0.00051 -0.03536 0.06147 0.02611 -3.01092 D14 1.36084 -0.00067 -0.03055 0.05937 0.02883 1.38967 D15 -0.89941 -0.00075 -0.02917 0.06006 0.03087 -0.86854 D16 1.34428 0.00037 -0.01851 0.03097 0.01243 1.35671 D17 -3.13004 -0.00056 -0.01582 0.02755 0.01175 -3.11828 D18 -0.85909 -0.00094 -0.01634 0.02091 0.00458 -0.85452 D19 -3.11754 0.00288 -0.01071 0.09315 0.08242 -3.03512 D20 1.31657 0.00272 -0.00985 0.09040 0.08056 1.39713 D21 -0.90089 0.00189 -0.01105 0.09020 0.07916 -0.82173 D22 1.52801 -0.00032 -0.01614 0.02661 0.01048 1.53849 D23 -2.91597 0.00007 -0.01825 0.03467 0.01641 -2.89956 D24 -0.62742 -0.00026 -0.01771 0.02795 0.01025 -0.61718 D25 -2.65899 -0.00028 -0.01610 0.03286 0.01675 -2.64223 D26 1.78687 -0.00008 -0.01451 0.02931 0.01482 1.80168 D27 -0.50210 0.00088 -0.01408 0.03562 0.02153 -0.48057 D28 3.00040 0.00075 0.01973 -0.04225 -0.02241 2.97799 D29 0.91245 0.00007 0.01419 -0.04959 -0.03553 0.87692 D30 -1.16365 -0.00063 0.01469 -0.04987 -0.03516 -1.19882 D31 1.45822 -0.00022 -0.00357 0.00509 0.00142 1.45964 D32 -2.82407 -0.00003 -0.00481 0.00437 -0.00034 -2.82441 D33 -0.68853 -0.00013 -0.00441 0.00451 0.00009 -0.68844 D34 -1.31844 -0.00013 -0.00295 0.00338 0.00054 -1.31791 D35 3.04567 0.00012 -0.00049 0.00731 0.00673 3.05239 D36 0.90022 -0.00005 -0.00176 0.00481 0.00304 0.90326 D37 -2.55352 -0.00011 -0.02067 0.01599 -0.00475 -2.55827 D38 -0.41296 0.00013 -0.01505 0.01443 -0.00073 -0.41369 D39 1.65367 -0.00044 -0.02086 0.01305 -0.00781 1.64586 D40 2.10230 -0.00031 0.00448 -0.02379 -0.01930 2.08300 D41 -0.03638 -0.00010 0.00836 -0.01389 -0.00547 -0.04185 D42 -2.10243 -0.00050 0.00883 -0.01929 -0.01046 -2.11288 D43 0.47512 -0.00077 0.00725 -0.00684 0.00049 0.47561 D44 -1.56028 -0.00061 0.00968 -0.00713 0.00248 -1.55779 D45 2.59082 -0.00031 0.00761 -0.00173 0.00587 2.59669 D46 -2.91026 -0.00047 0.01307 -0.01055 0.00261 -2.90765 D47 1.33753 -0.00031 0.01551 -0.01084 0.00460 1.34213 D48 -0.79455 -0.00001 0.01343 -0.00543 0.00798 -0.78657 D49 -0.21970 -0.00064 0.00281 -0.00938 -0.00672 -0.22642 D50 2.94573 -0.00039 0.00109 -0.00839 -0.00746 2.93826 D51 3.12838 -0.00080 -0.00288 -0.00624 -0.00912 3.11926 D52 0.01063 -0.00055 -0.00460 -0.00525 -0.00986 0.00076 D53 -2.96916 0.00084 0.01104 0.01255 0.02339 -2.94576 D54 0.21310 -0.00027 -0.00280 -0.00670 -0.00966 0.20345 D55 -0.02177 0.00127 0.01490 0.00952 0.02444 0.00266 D56 -3.12270 0.00016 0.00106 -0.00973 -0.00861 -3.13131 D57 -3.10268 0.00005 0.00382 -0.01223 -0.00838 -3.11106 D58 0.01187 -0.00022 0.00578 -0.01336 -0.00753 0.00434 D59 -0.09087 -0.00056 -0.00741 -0.00573 -0.01321 -0.10408 D60 3.02368 -0.00084 -0.00545 -0.00686 -0.01236 3.01132 D61 -0.03234 0.00002 -0.00644 0.01287 0.00642 -0.02592 D62 3.10995 -0.00008 -0.00273 0.00608 0.00335 3.11330 D63 -3.04283 0.00055 0.00512 0.00597 0.01104 -3.03179 D64 0.09946 0.00045 0.00882 -0.00082 0.00797 0.10743 D65 -3.13133 0.00030 0.00152 0.00597 0.00750 -3.12383 D66 0.02123 -0.00046 -0.00107 -0.01204 -0.01309 0.00814 D67 0.01471 0.00034 0.00422 0.00029 0.00448 0.01919 D68 -3.12762 0.00045 0.00028 0.00747 0.00773 -3.11990 D69 -0.01550 0.00103 0.01489 0.00584 0.02074 0.00524 D70 3.12723 0.00086 0.00998 0.00470 0.01465 -3.14131 D71 0.02308 -0.00142 -0.01841 -0.00952 -0.02795 -0.00487 D72 3.12122 -0.00023 -0.00359 0.01105 0.00737 3.12859 D73 0.95518 -0.00103 0.02335 -0.02823 -0.00502 0.95016 D74 3.02570 -0.00104 0.01934 -0.03319 -0.01378 3.01192 D75 -1.10184 -0.00064 0.02090 -0.03119 -0.01033 -1.11217 D76 3.04050 -0.00060 0.03106 -0.02364 0.00734 3.04784 D77 -1.17217 -0.00060 0.02705 -0.02860 -0.00142 -1.17358 D78 0.98348 -0.00020 0.02862 -0.02659 0.00203 0.98551 D79 -1.12898 -0.00011 0.02785 -0.02360 0.00417 -1.12481 D80 0.94154 -0.00011 0.02385 -0.02856 -0.00459 0.93696 D81 3.09719 0.00029 0.02541 -0.02656 -0.00114 3.09605 D82 2.81261 0.00010 0.01683 -0.01004 0.00683 2.81944 D83 0.69187 -0.00007 0.01590 -0.00887 0.00706 0.69893 D84 -1.28469 -0.00006 0.01901 -0.01075 0.00824 -1.27645 D85 -1.39312 -0.00003 0.01578 -0.01234 0.00345 -1.38966 D86 2.76933 -0.00019 0.01485 -0.01117 0.00369 2.77301 D87 0.79277 -0.00019 0.01796 -0.01305 0.00487 0.79764 D88 0.72268 0.00006 0.01990 -0.01473 0.00517 0.72786 D89 -1.39806 -0.00010 0.01897 -0.01356 0.00541 -1.39265 D90 2.90857 -0.00010 0.02208 -0.01544 0.00659 2.91516 D91 -1.52792 -0.00007 0.00011 0.01161 0.01172 -1.51620 D92 0.46613 -0.00001 0.00170 0.00708 0.00882 0.47495 D93 2.54554 -0.00010 -0.00026 0.01016 0.00991 2.55545 D94 2.64393 0.00057 0.00553 0.01776 0.02327 2.66720 D95 -1.64521 0.00063 0.00711 0.01323 0.02037 -1.62484 D96 0.43420 0.00054 0.00516 0.01631 0.02146 0.45566 D97 0.50033 0.00016 0.00108 0.01566 0.01676 0.51710 D98 2.49438 0.00022 0.00267 0.01114 0.01386 2.50824 D99 -1.70940 0.00013 0.00071 0.01421 0.01496 -1.69444 D100 -0.78195 0.00007 -0.01149 0.00302 -0.00847 -0.79042 D101 -2.82955 0.00023 -0.01231 0.00592 -0.00643 -2.83599 D102 1.36297 0.00025 -0.01078 0.00431 -0.00651 1.35646 D103 1.36475 -0.00015 -0.00936 -0.00158 -0.01098 1.35376 D104 -0.68286 0.00001 -0.01017 0.00131 -0.00895 -0.69180 D105 -2.77352 0.00003 -0.00865 -0.00030 -0.00902 -2.78254 D106 -2.95157 0.00010 -0.01301 0.00272 -0.01026 -2.96183 D107 1.28401 0.00026 -0.01382 0.00561 -0.00822 1.27579 D108 -0.80665 0.00028 -0.01230 0.00400 -0.00830 -0.81495 D109 0.00251 -0.00027 -0.00611 -0.00012 -0.00623 -0.00372 D110 -3.14008 -0.00012 -0.00172 0.00088 -0.00087 -3.14095 D111 -3.11744 -0.00007 -0.00766 0.00071 -0.00696 -3.12440 D112 0.02315 0.00007 -0.00326 0.00172 -0.00161 0.02155 D113 -0.02849 -0.00035 0.00330 -0.00674 -0.00342 -0.03191 D114 3.11434 -0.00053 -0.00204 -0.00798 -0.01004 3.10430 D115 3.10160 0.00045 0.00600 0.01214 0.01819 3.11979 D116 -0.03876 0.00026 0.00066 0.01090 0.01158 -0.02718 Item Value Threshold Converged? Maximum Force 0.005949 0.002500 NO RMS Force 0.000829 0.001667 YES Maximum Displacement 0.188152 0.010000 NO RMS Displacement 0.045507 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.953259 0.000000 3 P 2.894018 5.242856 0.000000 4 O 1.617666 1.633935 3.644818 0.000000 5 O 1.623647 4.109116 1.632727 2.495183 0.000000 6 O 3.466285 1.601333 5.490600 2.482117 4.716373 7 O 1.603554 3.514624 3.001470 2.490749 2.564286 8 O 3.186711 1.604508 5.963255 2.577385 4.627293 9 O 4.088754 6.385726 1.595320 4.760316 2.506555 10 O 3.458444 4.936145 1.595871 3.506749 2.514701 11 O 8.658871 7.023539 10.555414 8.118764 10.066697 12 O 8.062777 6.276154 9.455090 7.232930 9.196369 13 O 5.352654 4.328967 6.971045 4.946094 6.620971 14 O 1.469845 3.481530 4.009429 2.613416 2.581514 15 O 4.116329 1.470155 6.052140 2.584008 4.943703 16 O 3.321529 5.881868 1.481544 4.403024 2.591852 17 O 7.591356 8.092532 9.644182 8.347380 8.974892 18 N 6.534427 5.962205 8.345735 6.552225 7.941710 19 N 4.398225 4.310198 6.625272 4.683422 5.921478 20 N 5.337519 5.953001 7.584766 6.105349 6.768502 21 N 7.867327 7.703448 9.734905 8.202828 9.294303 22 C 4.875788 2.611763 6.902388 3.856843 6.158005 23 C 6.573372 5.543046 8.256989 6.268439 7.908108 24 C 5.646506 3.905817 7.294945 4.824911 6.850719 25 C 7.279318 5.649802 9.211886 6.716329 8.682556 26 C 7.114033 5.156614 8.845574 6.268205 8.374127 27 C 5.706044 5.470842 7.734395 5.945734 7.179523 28 C 6.553409 6.942669 8.661880 7.222021 7.984432 29 C 6.657726 6.671962 8.672419 7.091006 8.114441 30 C 4.245824 4.710663 6.607233 4.878338 5.754261 31 C 7.766637 7.314575 9.529131 7.895855 9.168328 32 H 2.176542 4.481161 2.740344 3.343602 2.683377 33 H 3.450634 2.187508 6.224096 2.933034 4.743552 34 H 4.149859 5.543727 2.153310 4.224442 3.345506 35 H 4.446406 6.991170 2.157685 5.358866 2.923282 36 H 8.888303 7.376034 10.914866 8.469040 10.360643 37 H 8.236956 6.317324 9.483949 7.266073 9.263922 38 H 3.806794 3.487698 5.987085 3.869981 5.306531 39 H 5.431018 2.791639 7.340990 4.161070 6.574963 40 H 5.140267 2.909591 7.474306 4.285104 6.574685 41 H 7.307174 6.399618 8.696280 7.018647 8.531421 42 H 5.749218 4.142311 6.996047 4.843043 6.743839 43 H 6.914144 5.191529 9.116250 6.370193 8.407012 44 H 7.480597 5.169287 9.352467 6.474133 8.749691 45 H 3.361924 4.120183 5.879819 4.108899 4.869171 46 H 8.652148 8.061760 10.288341 8.689072 10.014182 6 7 8 9 10 6 O 0.000000 7 O 3.256508 0.000000 8 O 2.454989 3.836875 0.000000 9 O 6.868085 4.526106 7.101105 0.000000 10 O 5.047559 3.409877 6.031669 2.492888 0.000000 11 O 5.690484 7.819522 6.938409 12.104680 10.121094 12 O 4.839124 7.201549 6.818749 10.934965 8.661744 13 O 2.764978 4.342321 4.619524 8.531849 6.570251 14 O 4.205145 2.646426 3.015161 4.954947 4.834219 15 O 2.638843 4.832523 2.634845 6.985536 5.505629 16 O 5.824536 2.820674 6.398101 2.631829 2.632486 17 O 7.471877 6.931623 6.995111 10.985196 10.321132 18 N 4.621677 5.454602 5.661563 9.925894 8.293957 19 N 3.437450 3.626275 3.681653 8.122032 6.871666 20 N 5.527541 4.856025 4.858093 8.909535 8.261249 21 N 6.571256 6.835295 7.043214 11.269414 9.967032 22 C 1.443902 4.582931 3.151897 8.285926 6.355591 23 C 4.043844 5.523112 5.580746 9.835710 7.930374 24 C 2.403056 4.931113 4.479046 8.772807 6.654974 25 C 4.294931 6.488104 5.624968 10.747848 8.791283 26 C 3.795432 6.415406 5.533224 10.323648 8.184557 27 C 4.380668 4.758501 4.898917 9.271523 7.910620 28 C 6.265653 5.850801 5.928803 10.055555 9.242719 29 C 5.704455 5.746288 5.896027 10.169909 9.016241 30 C 4.260930 3.758848 3.744281 7.987318 7.149229 31 C 6.009937 6.652467 6.890131 11.105461 9.555330 32 H 4.207240 0.980600 4.727215 4.236465 3.460227 33 H 3.355432 4.411917 0.972335 7.195106 6.401288 34 H 5.400855 3.749640 6.668267 3.033149 0.971642 35 H 7.487919 4.885077 7.533701 0.972645 3.362565 36 H 6.116833 8.069861 7.082891 12.470271 10.608310 37 H 4.967568 7.455780 7.048974 10.902347 8.550556 38 H 2.477187 3.014855 3.174589 7.504463 6.065340 39 H 2.088016 5.333972 3.574909 8.619885 6.631617 40 H 2.068965 4.941479 2.862724 8.856504 7.114381 41 H 4.836302 6.119929 6.580993 10.279931 8.283692 42 H 2.682173 4.981405 5.038479 8.434335 6.157258 43 H 4.039186 6.307881 4.913510 10.619595 8.814017 44 H 4.048729 6.992928 5.524316 10.768580 8.652894 45 H 4.006237 3.209677 3.107040 7.172868 6.511362 46 H 6.669571 7.481543 7.754211 11.877672 10.203819 11 12 13 14 15 11 O 0.000000 12 O 2.708725 0.000000 13 O 3.606505 3.098986 0.000000 14 O 9.014915 8.817998 6.015354 0.000000 15 O 7.641124 6.646446 5.307695 4.636586 0.000000 16 O 10.325122 9.419110 6.758700 4.277867 6.921866 17 O 7.118570 8.817365 6.441224 7.003401 9.423560 18 N 3.201918 4.300806 2.330990 6.796187 7.099695 19 N 5.098776 5.722309 2.836046 4.395843 5.667820 20 N 6.804704 7.944322 5.173409 4.724218 7.323210 21 N 4.511033 6.308010 4.564031 7.802195 8.926994 22 C 4.544554 3.744361 2.428089 5.463448 3.168333 23 C 2.482757 2.879408 1.418065 7.068749 6.488789 24 C 3.654237 2.456839 1.443378 6.384503 4.526766 25 C 1.402845 2.381846 2.342614 7.678009 6.338453 26 C 2.449748 1.412770 2.397403 7.726897 5.583535 27 C 4.295954 5.368071 2.842292 5.745032 6.744467 28 C 6.286140 7.777059 5.276963 6.084267 8.285064 29 C 4.955162 6.463864 4.177363 6.482169 7.965533 30 C 6.308805 7.084253 4.195287 3.820857 6.107536 31 C 3.432037 5.084107 3.664440 7.918754 8.450664 32 H 8.442203 7.870349 4.970889 3.040815 5.777859 33 H 7.789458 7.728090 5.590314 2.983684 2.859860 34 H 10.099591 8.532999 6.554977 5.552176 6.147423 35 H 12.630266 11.608213 9.065460 5.089069 7.678925 36 H 0.970179 3.664034 4.065979 9.100527 8.075706 37 H 3.604512 0.969729 3.665944 9.086348 6.502357 38 H 5.080287 5.227150 2.244381 4.080250 4.841729 39 H 5.047598 3.932470 3.375563 6.060496 2.794847 40 H 4.254269 4.134793 2.737938 5.439126 3.542855 41 H 2.632900 2.692909 2.091044 7.917529 7.299008 42 H 4.419818 2.552740 2.058455 6.697623 4.623666 43 H 2.080943 3.317440 2.670227 7.131350 5.901055 44 H 2.889669 2.085339 3.309576 8.021052 5.346274 45 H 7.044665 7.546195 4.614531 2.760847 5.520120 46 H 3.164181 4.883832 4.114130 8.896590 9.115685 16 17 18 19 20 16 O 0.000000 17 O 8.871917 0.000000 18 N 7.821678 4.604795 0.000000 19 N 6.225667 4.073001 2.489156 0.000000 20 N 7.001203 2.304405 4.095486 2.378013 0.000000 21 N 9.002655 3.064822 2.254887 3.567554 3.769258 22 C 7.182201 7.603919 4.258010 3.736107 5.930823 23 C 7.909222 6.012334 1.451725 3.186119 5.239803 24 C 7.360287 7.595522 3.533663 3.855439 6.207144 25 C 9.047837 6.662078 2.521696 3.974076 5.934556 26 C 8.874452 7.949903 3.694182 4.702921 6.909922 27 C 7.196210 3.604533 1.374117 1.369193 2.737129 28 C 7.961625 1.218196 3.609458 2.856131 1.427911 29 C 7.996378 2.386008 2.219067 2.415037 2.425239 30 C 6.165529 3.471790 3.662571 1.381287 1.287949 31 C 8.876180 4.274878 1.396749 3.546124 4.500343 32 H 2.118792 6.984230 5.859726 4.112235 5.028886 33 H 6.764972 7.435462 6.543333 4.465763 5.288017 34 H 2.721977 10.508332 8.273531 7.090865 8.561185 35 H 2.757860 10.953809 10.282751 8.397888 8.937616 36 H 10.619392 6.503045 3.106015 5.017039 6.431599 37 H 9.566952 9.668028 5.167231 6.370483 8.659342 38 H 5.733690 5.080739 2.795208 1.012057 3.280912 39 H 7.798783 8.632109 5.262085 4.808527 6.942744 40 H 7.687574 6.944143 3.986041 3.361241 5.354188 41 H 8.268417 6.634054 2.072144 4.097282 6.064417 42 H 7.123678 8.451585 4.314929 4.626349 7.003592 43 H 9.009260 6.164375 2.659343 3.533455 5.332981 44 H 9.520988 8.521358 4.548113 5.306251 7.428409 45 H 5.589253 4.364185 4.547303 2.078750 2.062238 46 H 9.629953 5.195540 2.158688 4.539095 5.578760 21 22 23 24 25 21 N 0.000000 22 C 6.298973 0.000000 23 C 3.629257 3.416691 0.000000 24 C 5.754390 1.520130 2.343454 0.000000 25 C 4.344685 3.207772 1.542677 2.374803 0.000000 26 C 5.752145 2.550327 2.368693 1.551653 1.535619 27 C 2.262677 4.326821 2.552191 4.041916 3.441561 28 C 2.586087 6.421558 4.965451 6.424518 5.669685 29 C 1.383112 5.647502 3.635180 5.378003 4.409306 30 C 4.079562 4.772550 4.538898 5.137907 5.247234 31 C 1.304777 5.581801 2.526947 4.804606 3.308075 32 H 7.044264 5.495759 6.058889 5.708179 7.160774 33 H 7.783221 4.035624 6.523813 5.417222 6.510219 34 H 9.963230 6.624196 7.870257 6.705317 8.822658 35 H 11.463849 8.923451 10.318015 9.414965 11.282221 36 H 3.950840 5.040969 2.836935 4.310086 1.936624 37 H 7.235830 3.899441 3.722010 2.746900 3.233373 38 H 4.345314 2.930587 3.023002 3.116132 3.801095 39 H 7.310031 1.095486 4.296391 2.158580 3.840973 40 H 5.803039 1.096086 3.397827 2.171676 2.967332 41 H 3.973615 4.230029 1.096642 2.909146 2.166448 42 H 6.568959 2.154979 3.066392 1.096156 3.280344 43 H 4.256717 2.967437 2.149456 2.678970 1.100450 44 H 6.487750 2.636252 3.347151 2.220184 2.195888 45 H 5.162533 4.771599 5.220646 5.378687 5.872663 46 H 2.131494 6.101257 2.800634 5.130637 3.426445 26 27 28 29 30 26 C 0.000000 27 C 4.517309 0.000000 28 C 6.872765 2.468194 0.000000 29 C 5.679204 1.384295 1.465998 0.000000 30 C 6.009558 2.328339 2.375902 2.714177 0.000000 31 C 4.674919 2.194687 3.579060 2.137453 4.449888 32 H 7.170429 5.135778 5.987689 5.976359 4.099111 33 H 6.423190 5.699360 6.450420 6.587079 4.293320 34 H 8.203662 8.008018 9.433473 9.109928 7.473947 35 H 10.964542 9.542162 10.100886 10.334934 8.122970 36 H 3.259208 4.081667 5.780124 4.497065 6.103900 37 H 1.951979 6.160309 8.593741 7.320704 7.717841 38 H 4.204143 2.085469 3.864092 3.330370 2.103905 39 H 2.855527 5.398134 7.463417 6.700331 5.781398 40 H 2.763352 3.907924 5.809490 5.113069 4.297806 41 H 2.752086 3.344995 5.661258 4.258987 5.430829 42 H 2.194408 4.868984 7.267958 6.219680 5.885245 43 H 2.150920 3.166779 5.174650 4.091342 4.665427 44 H 1.099092 5.234224 7.462713 6.360735 6.518537 45 H 6.419134 3.288903 3.368882 3.802610 1.089953 46 H 4.748832 3.222689 4.607333 3.194367 5.513995 31 32 33 34 35 31 C 0.000000 32 H 6.947023 0.000000 33 H 7.724038 5.241230 0.000000 34 H 9.489856 3.682249 7.129955 0.000000 35 H 11.401340 4.455189 7.577605 3.827617 0.000000 36 H 3.042017 8.658569 7.891450 10.620870 12.938331 37 H 6.021898 8.153973 7.929860 8.412504 11.633389 38 H 4.068653 3.662294 4.059784 6.290373 7.876511 39 H 6.547310 6.275161 4.317883 6.933700 9.325594 40 H 5.219339 5.841185 3.704230 7.442581 9.419168 41 H 2.725707 6.562716 7.537669 8.098006 10.776666 42 H 5.564514 5.716637 5.955002 6.110949 9.142439 43 H 3.488540 7.030698 5.736466 8.960617 11.117682 44 H 5.491609 7.821774 6.327755 8.757086 11.437398 45 H 5.463243 3.602253 3.528573 6.948597 7.296629 46 H 1.081868 7.773813 8.615726 10.066569 12.210437 36 37 38 39 40 36 H 0.000000 37 H 4.566060 0.000000 38 H 5.185599 5.763930 0.000000 39 H 5.625522 3.846418 4.000362 0.000000 40 H 4.570951 4.456166 2.785592 1.783949 0.000000 41 H 3.101032 3.547461 3.928294 5.011353 4.370033 42 H 5.172934 2.526600 3.789586 2.470316 3.073995 43 H 2.214468 4.056496 3.456569 3.639521 2.369126 44 H 3.630632 2.291493 4.801963 2.579007 2.717434 45 H 6.922701 8.077272 2.371901 5.691923 4.379362 46 H 2.811796 5.839522 4.949364 6.986812 5.814077 41 42 43 44 45 41 H 0.000000 42 H 3.328998 0.000000 43 H 3.048131 3.738881 0.000000 44 H 3.813792 2.814694 2.430839 0.000000 45 H 6.134955 6.034770 5.254959 6.845554 0.000000 46 H 2.623405 5.805645 3.855260 5.584193 6.508933 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.872132 0.560321 0.637235 2 15 0 -1.311521 -1.675555 1.771734 3 15 0 -4.883251 0.426418 -1.439495 4 8 0 -2.580831 -0.987370 1.006882 5 8 0 -4.408872 0.462411 0.122384 6 8 0 -0.239636 -1.694024 0.582201 7 8 0 -1.992882 0.736402 -0.692164 8 8 0 -0.686482 -0.518007 2.690348 9 8 0 -6.471182 0.494229 -1.301934 10 8 0 -4.629315 -1.098102 -1.837189 11 8 0 5.358188 -1.915129 -0.416342 12 8 0 3.633168 -3.679741 -1.533322 13 8 0 1.897635 -1.151589 -1.086014 14 8 0 -2.693926 1.519561 1.736575 15 8 0 -1.663033 -2.949708 2.415419 16 8 0 -4.221283 1.468133 -2.259008 17 8 0 3.406616 4.824648 0.783999 18 7 0 3.450119 0.585694 -1.014200 19 7 0 1.452701 1.284312 0.296584 20 7 0 1.550666 3.505786 1.139436 21 7 0 4.605939 2.513254 -0.832236 22 6 0 1.005962 -2.390344 0.802376 23 6 0 3.273454 -0.839156 -1.228898 24 6 0 1.748120 -2.471673 -0.521777 25 6 0 3.983769 -1.739477 -0.197042 26 6 0 3.182636 -3.039736 -0.357170 27 6 0 2.692065 1.449834 -0.261330 28 6 0 2.848079 3.757961 0.599014 29 6 0 3.405327 2.631527 -0.155819 30 6 0 0.949844 2.378836 0.972681 31 6 0 4.604501 1.306507 -1.328426 32 1 0 -2.341133 1.437607 -1.282594 33 1 0 -1.186360 -0.349789 3.507209 34 1 0 -4.433454 -1.194292 -2.784012 35 1 0 -6.796230 1.410497 -1.273048 36 1 0 5.823177 -1.158052 -0.026640 37 1 0 3.193852 -4.541333 -1.604287 38 1 0 0.897654 0.457121 0.117869 39 1 0 0.806902 -3.396844 1.186331 40 1 0 1.585146 -1.832727 1.547369 41 1 0 3.644923 -1.079182 -2.232403 42 1 0 1.171804 -3.072045 -1.235200 43 1 0 3.776939 -1.328566 0.802639 44 1 0 3.281391 -3.691764 0.522098 45 1 0 -0.048936 2.226973 1.381794 46 1 0 5.384030 0.861934 -1.932684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709118 0.0771298 0.0646864 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4177.4872293043 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49292889 A.U. after 12 cycles Convg = 0.7843D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005209877 RMS 0.000793573 Step number 16 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00249 0.00420 0.00647 0.01103 0.01265 Eigenvalues --- 0.01345 0.01400 0.01832 0.02197 0.02271 Eigenvalues --- 0.02339 0.02381 0.02478 0.02544 0.02654 Eigenvalues --- 0.02702 0.02862 0.02912 0.03120 0.03229 Eigenvalues --- 0.03786 0.04359 0.04563 0.05229 0.05345 Eigenvalues --- 0.05373 0.05418 0.05446 0.05464 0.05508 Eigenvalues --- 0.05525 0.05583 0.05704 0.05773 0.05906 Eigenvalues --- 0.06016 0.06117 0.07153 0.07572 0.08301 Eigenvalues --- 0.09494 0.10232 0.11681 0.12882 0.13710 Eigenvalues --- 0.13766 0.13862 0.13998 0.14754 0.14819 Eigenvalues --- 0.14959 0.15118 0.15854 0.15986 0.15996 Eigenvalues --- 0.16001 0.16003 0.16011 0.16014 0.16038 Eigenvalues --- 0.16234 0.16329 0.16921 0.17239 0.18317 Eigenvalues --- 0.20022 0.20721 0.21168 0.21671 0.21713 Eigenvalues --- 0.21801 0.22002 0.22273 0.22458 0.23511 Eigenvalues --- 0.23569 0.24206 0.24344 0.24847 0.24968 Eigenvalues --- 0.25089 0.25313 0.25365 0.26896 0.27317 Eigenvalues --- 0.28123 0.28904 0.33911 0.34035 0.34223 Eigenvalues --- 0.34255 0.34279 0.34366 0.36872 0.38608 Eigenvalues --- 0.39515 0.40030 0.41526 0.41677 0.44127 Eigenvalues --- 0.44953 0.46559 0.49199 0.50530 0.51103 Eigenvalues --- 0.51502 0.51665 0.54527 0.55733 0.56905 Eigenvalues --- 0.58577 0.60168 0.61596 0.64099 0.67315 Eigenvalues --- 0.76747 0.76996 0.77225 0.80002 0.84412 Eigenvalues --- 0.90668 0.93215 0.94622 0.95185 0.95574 Eigenvalues --- 0.96862 0.98183 0.99255 0.99849 1.00038 Eigenvalues --- 1.00350 1.033551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.386 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.11178 -0.91289 -0.27094 0.18522 0.14413 DIIS coeff's: -0.05435 -0.20295 Cosine: 0.819 > 0.560 Length: 1.416 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.16905515 RMS(Int)= 0.01650954 Iteration 2 RMS(Cart)= 0.03580558 RMS(Int)= 0.00080625 Iteration 3 RMS(Cart)= 0.00243313 RMS(Int)= 0.00013379 Iteration 4 RMS(Cart)= 0.00000648 RMS(Int)= 0.00013376 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05695 0.00190 0.00022 0.00388 0.00410 3.06105 R2 3.06825 0.00521 0.00813 0.01594 0.02407 3.09231 R3 3.03028 -0.00120 -0.00226 -0.00318 -0.00544 3.02484 R4 2.77761 0.00007 -0.00125 -0.00112 -0.00237 2.77524 R5 3.08769 -0.00155 -0.00360 -0.00463 -0.00823 3.07946 R6 3.02608 0.00291 0.00206 0.00707 0.00913 3.03521 R7 3.03208 0.00235 -0.00501 -0.00090 -0.00590 3.02618 R8 2.77819 -0.00013 -0.00028 -0.00005 -0.00033 2.77786 R9 3.08541 -0.00044 -0.00573 -0.00566 -0.01139 3.07402 R10 3.01472 0.00125 -0.00506 -0.00203 -0.00709 3.00763 R11 3.01576 0.00092 -0.00078 0.00166 0.00088 3.01664 R12 2.79971 0.00087 0.00372 0.00482 0.00853 2.80825 R13 2.72858 0.00109 -0.00364 -0.00060 -0.00424 2.72434 R14 1.85307 0.00159 0.00432 0.00689 0.01121 1.86428 R15 1.83745 0.00066 -0.00151 0.00008 -0.00143 1.83602 R16 1.83803 0.00045 -0.00126 -0.00029 -0.00155 1.83648 R17 1.83614 0.00063 -0.00153 -0.00009 -0.00162 1.83452 R18 2.65099 -0.00047 -0.00242 -0.00119 -0.00361 2.64738 R19 1.83337 -0.00003 -0.00050 -0.00014 -0.00064 1.83273 R20 2.66975 0.00065 -0.00217 0.00161 -0.00056 2.66919 R21 1.83252 -0.00023 0.00003 -0.00010 -0.00007 1.83245 R22 2.67975 0.00066 0.00058 -0.00005 0.00048 2.68023 R23 2.72759 0.00064 -0.00302 -0.00364 -0.00662 2.72097 R24 2.30206 0.00007 -0.00011 -0.00055 -0.00066 2.30140 R25 2.74336 -0.00009 -0.00445 -0.00276 -0.00721 2.73616 R26 2.59670 0.00151 0.00386 0.00346 0.00733 2.60404 R27 2.63947 0.00005 -0.00120 -0.00097 -0.00215 2.63732 R28 2.58740 0.00076 0.00113 0.00088 0.00205 2.58945 R29 2.61026 0.00047 -0.00473 -0.00357 -0.00825 2.60200 R30 1.91251 0.00093 -0.00132 0.00099 -0.00033 1.91218 R31 2.69836 0.00071 -0.00003 0.00250 0.00243 2.70079 R32 2.43387 0.00065 0.00074 0.00042 0.00117 2.43504 R33 2.61370 0.00021 -0.00031 0.00008 -0.00025 2.61346 R34 2.46567 -0.00011 -0.00097 0.00024 -0.00072 2.46495 R35 2.87263 0.00078 0.00144 0.00155 0.00299 2.87561 R36 2.07017 -0.00008 -0.00036 -0.00081 -0.00117 2.06900 R37 2.07130 -0.00017 0.00020 0.00055 0.00075 2.07205 R38 2.91524 -0.00002 0.00006 0.00209 0.00206 2.91730 R39 2.07235 0.00015 0.00017 0.00076 0.00093 2.07328 R40 2.93220 -0.00066 0.00141 -0.00042 0.00107 2.93327 R41 2.07143 -0.00031 -0.00041 -0.00100 -0.00141 2.07002 R42 2.90190 -0.00007 0.00194 0.00129 0.00327 2.90517 R43 2.07955 -0.00000 0.00024 0.00002 0.00026 2.07981 R44 2.07698 -0.00012 -0.00059 -0.00018 -0.00077 2.07622 R45 2.61594 0.00012 0.00076 -0.00045 0.00029 2.61623 R46 2.77034 0.00024 -0.00115 -0.00068 -0.00187 2.76846 R47 2.05971 -0.00028 0.00050 -0.00002 0.00049 2.06020 R48 2.04443 0.00046 -0.00119 0.00020 -0.00099 2.04344 A1 1.75707 0.00052 -0.00901 -0.00358 -0.01259 1.74448 A2 1.76783 -0.00094 0.00203 -0.00858 -0.00650 1.76133 A3 2.01711 0.00042 -0.00124 0.00400 0.00272 2.01984 A4 1.83662 0.00050 0.00847 0.00091 0.00934 1.84596 A5 1.97281 -0.00105 0.00014 -0.00388 -0.00382 1.96899 A6 2.07364 0.00058 -0.00088 0.00893 0.00802 2.08166 A7 1.74886 -0.00120 -0.00316 -0.01036 -0.01351 1.73536 A8 1.84083 0.00097 0.00256 0.00173 0.00419 1.84502 A9 1.96518 -0.00007 0.00529 0.00889 0.01399 1.97917 A10 1.74453 0.00015 0.00022 -0.00176 -0.00149 1.74303 A11 2.06609 -0.00001 -0.00805 -0.00463 -0.01265 2.05344 A12 2.05751 0.00010 0.00270 0.00372 0.00626 2.06378 A13 1.77805 -0.00002 0.00240 0.00187 0.00421 1.78227 A14 1.78566 -0.00017 0.00851 0.00419 0.01265 1.79831 A15 1.96473 0.00036 -0.00136 0.00122 -0.00012 1.96461 A16 1.79310 0.00016 0.00107 0.00200 0.00298 1.79608 A17 2.05166 -0.00074 -0.00303 -0.00732 -0.01036 2.04131 A18 2.05189 0.00041 -0.00512 -0.00035 -0.00551 2.04638 A19 2.27814 0.00054 -0.00587 -0.00497 -0.01084 2.26730 A20 2.18910 0.00358 -0.01558 -0.00167 -0.01725 2.17186 A21 2.05978 0.00354 -0.00862 0.00084 -0.00778 2.05200 A22 1.96380 0.00100 -0.00483 0.00302 -0.00181 1.96198 A23 1.98834 0.00058 0.00287 0.00308 0.00595 1.99429 A24 1.95546 0.00024 0.00124 -0.00106 0.00018 1.95564 A25 1.94925 -0.00007 -0.00140 -0.00575 -0.00715 1.94210 A26 1.88501 0.00003 0.00199 0.00075 0.00274 1.88775 A27 1.89542 0.00016 0.00119 0.00262 0.00380 1.89922 A28 1.91919 -0.00001 0.00320 0.00121 0.00342 1.92261 A29 2.25380 0.00205 -0.00166 0.00015 -0.00149 2.25231 A30 2.18195 -0.00166 0.00158 -0.00043 0.00110 2.18306 A31 1.82829 -0.00039 0.00024 -0.00211 -0.00188 1.82642 A32 2.01882 -0.00024 0.00220 -0.00136 0.00046 2.01928 A33 2.12150 0.00049 0.00250 0.00393 0.00585 2.12735 A34 2.13463 -0.00032 -0.00148 -0.00469 -0.00678 2.12785 A35 2.12868 -0.00057 -0.00055 -0.00353 -0.00407 2.12461 A36 1.83808 -0.00024 -0.00011 -0.00165 -0.00181 1.83627 A37 1.89035 -0.00254 -0.00183 -0.00865 -0.01057 1.87978 A38 1.91747 0.00058 0.00431 0.00511 0.00944 1.92691 A39 1.89035 0.00084 -0.00187 -0.00290 -0.00500 1.88536 A40 1.92289 0.00095 0.00767 0.00794 0.01570 1.93859 A41 1.94045 0.00039 -0.00658 -0.00261 -0.00930 1.93116 A42 1.90203 -0.00021 -0.00172 0.00100 -0.00064 1.90139 A43 1.89590 0.00097 -0.00375 -0.00019 -0.00366 1.89225 A44 1.82425 0.00009 0.00316 0.00018 0.00274 1.82699 A45 1.95263 -0.00056 0.00363 -0.00367 0.00007 1.95270 A46 2.00188 -0.00090 0.00058 0.00087 0.00173 2.00361 A47 1.88487 0.00028 0.00223 0.00499 0.00715 1.89202 A48 1.90537 0.00009 -0.00573 -0.00260 -0.00827 1.89709 A49 1.92001 -0.00050 -0.00315 -0.00882 -0.01189 1.90812 A50 1.85514 -0.00038 0.00113 -0.00113 -0.00046 1.85469 A51 1.87650 0.00019 0.00097 -0.00029 0.00083 1.87733 A52 1.95902 0.00137 -0.00961 0.00466 -0.00483 1.95419 A53 1.91723 -0.00079 0.00656 0.00165 0.00816 1.92539 A54 1.93328 0.00009 0.00424 0.00345 0.00770 1.94098 A55 2.00383 -0.00004 -0.00456 -0.00143 -0.00570 1.99813 A56 1.97013 0.00015 0.00034 0.00173 0.00226 1.97239 A57 1.95294 -0.00022 -0.00032 -0.00198 -0.00241 1.95052 A58 1.75605 -0.00022 0.00380 -0.00247 0.00079 1.75684 A59 1.87881 0.00024 0.00206 0.00320 0.00524 1.88405 A60 1.88898 0.00011 -0.00075 0.00119 0.00055 1.88953 A61 1.95234 -0.00028 -0.00090 0.00129 0.00035 1.95270 A62 1.87971 -0.00027 -0.00221 -0.00040 -0.00258 1.87713 A63 1.94831 0.00026 -0.00045 0.00297 0.00247 1.95077 A64 1.75523 0.00078 -0.00054 -0.00495 -0.00576 1.74947 A65 1.96614 -0.00026 0.00099 -0.00173 -0.00053 1.96561 A66 1.95198 -0.00021 0.00302 0.00215 0.00528 1.95727 A67 2.27390 0.00072 0.00383 0.00133 0.00512 2.27902 A68 1.86956 -0.00035 -0.00218 0.00000 -0.00224 1.86732 A69 2.13949 -0.00037 -0.00162 -0.00139 -0.00292 2.13658 A70 2.11036 0.00023 -0.00094 0.00010 -0.00093 2.10943 A71 2.18550 -0.00012 0.00004 0.00106 0.00102 2.18651 A72 1.98728 -0.00010 0.00090 -0.00082 -0.00008 1.98721 A73 1.91452 0.00040 0.00129 0.00107 0.00232 1.91684 A74 2.27506 -0.00106 -0.00110 -0.00335 -0.00442 2.27064 A75 2.09359 0.00067 -0.00022 0.00227 0.00207 2.09566 A76 2.19801 0.00061 -0.00009 0.00465 0.00464 2.20265 A77 1.98987 -0.00044 0.00178 -0.00131 0.00041 1.99028 A78 2.09531 -0.00017 -0.00170 -0.00331 -0.00508 2.09023 A79 1.97431 0.00058 0.00100 0.00275 0.00355 1.97786 A80 2.10493 -0.00034 0.00033 -0.00214 -0.00202 2.10291 A81 2.20392 -0.00023 -0.00069 -0.00068 -0.00157 2.20235 D1 -2.98628 -0.00033 0.03672 0.02061 0.05734 -2.92894 D2 1.41068 -0.00075 0.02968 0.02288 0.05254 1.46323 D3 -0.85502 -0.00104 0.03003 0.01550 0.04553 -0.80949 D4 -1.74966 -0.00015 -0.10065 -0.13377 -0.23434 -1.98400 D5 0.08185 -0.00084 -0.09913 -0.14389 -0.24307 -0.16122 D6 2.37145 -0.00044 -0.09343 -0.13430 -0.22776 2.14369 D7 2.67909 -0.00088 -0.04895 -0.08562 -0.13457 2.54452 D8 0.85553 -0.00126 -0.04231 -0.07917 -0.12143 0.73410 D9 -1.37454 -0.00073 -0.04947 -0.08153 -0.13105 -1.50559 D10 -1.36444 -0.00123 -0.09469 -0.12454 -0.21924 -1.58368 D11 0.44054 -0.00123 -0.09472 -0.12938 -0.22423 0.21631 D12 2.70696 -0.00040 -0.08570 -0.11693 -0.20250 2.50446 D13 -3.01092 0.00006 0.07660 0.07583 0.15237 -2.85855 D14 1.38967 -0.00069 0.07462 0.07696 0.15159 1.54126 D15 -0.86854 -0.00093 0.07629 0.07664 0.15299 -0.71556 D16 1.35671 0.00008 0.03852 0.03405 0.07264 1.42936 D17 -3.11828 -0.00092 0.03594 0.02285 0.05878 -3.05951 D18 -0.85452 -0.00074 0.02737 0.01778 0.04508 -0.80944 D19 -3.03512 0.00203 0.11016 0.14939 0.25961 -2.77551 D20 1.39713 0.00191 0.10605 0.14555 0.25157 1.64869 D21 -0.82173 0.00131 0.10734 0.14239 0.24970 -0.57203 D22 1.53849 -0.00020 0.03310 0.03285 0.06593 1.60442 D23 -2.89956 -0.00034 0.04309 0.03842 0.08151 -2.81805 D24 -0.61718 -0.00019 0.03480 0.03423 0.06905 -0.54812 D25 -2.64223 -0.00009 0.04111 0.04665 0.08781 -2.55442 D26 1.80168 -0.00007 0.03581 0.04286 0.07864 1.88032 D27 -0.48057 0.00049 0.04283 0.05126 0.09407 -0.38650 D28 2.97799 0.00028 -0.05155 -0.05363 -0.10525 2.87273 D29 0.87692 0.00033 -0.06251 -0.06105 -0.12351 0.75341 D30 -1.19882 -0.00024 -0.06175 -0.06348 -0.12519 -1.32401 D31 1.45964 -0.00002 0.00630 0.01164 0.01813 1.47778 D32 -2.82441 -0.00023 0.00839 0.00869 0.01688 -2.80753 D33 -0.68844 -0.00013 0.00740 0.01005 0.01746 -0.67098 D34 -1.31791 0.00031 0.00795 0.00146 0.00925 -1.30866 D35 3.05239 -0.00033 0.01021 0.00690 0.01726 3.06965 D36 0.90326 -0.00005 0.00823 0.00257 0.01082 0.91408 D37 -2.55827 0.00076 0.01738 0.01678 0.03421 -2.52406 D38 -0.41369 0.00026 0.01787 0.01780 0.03588 -0.37781 D39 1.64586 0.00013 0.01478 0.01296 0.02769 1.67355 D40 2.08300 0.00102 -0.02729 -0.02711 -0.05445 2.02855 D41 -0.04185 -0.00011 -0.01455 -0.02703 -0.04172 -0.08357 D42 -2.11288 -0.00011 -0.02054 -0.03032 -0.05088 -2.16376 D43 0.47561 -0.00004 0.00031 0.01977 0.01986 0.49547 D44 -1.55779 -0.00026 -0.00151 0.01915 0.01787 -1.53992 D45 2.59669 0.00002 0.00384 0.01819 0.02204 2.61873 D46 -2.90765 -0.00009 0.00159 0.00459 0.00595 -2.90170 D47 1.34213 -0.00031 -0.00023 0.00397 0.00395 1.34609 D48 -0.78657 -0.00003 0.00512 0.00301 0.00813 -0.77844 D49 -0.22642 -0.00043 -0.00600 -0.01133 -0.01721 -0.24363 D50 2.93826 -0.00028 -0.00747 -0.00792 -0.01527 2.92299 D51 3.11926 -0.00017 -0.00718 0.00136 -0.00580 3.11346 D52 0.00076 -0.00002 -0.00865 0.00477 -0.00386 -0.00310 D53 -2.94576 -0.00039 0.01737 0.00058 0.01808 -2.92768 D54 0.20345 -0.00008 -0.01066 0.00966 -0.00092 0.20253 D55 0.00266 -0.00008 0.01822 -0.01134 0.00689 0.00956 D56 -3.13131 0.00023 -0.00980 -0.00225 -0.01210 3.13977 D57 -3.11106 0.00020 -0.01517 0.00352 -0.01169 -3.12274 D58 0.00434 0.00003 -0.01349 -0.00032 -0.01385 -0.00951 D59 -0.10408 -0.00035 -0.00210 -0.01404 -0.01607 -0.12015 D60 3.01132 -0.00052 -0.00043 -0.01788 -0.01824 2.99308 D61 -0.02592 -0.00015 0.01378 -0.00224 0.01158 -0.01434 D62 3.11330 0.00005 0.01046 0.01177 0.02225 3.13555 D63 -3.03179 0.00034 0.00013 0.01473 0.01489 -3.01689 D64 0.10743 0.00054 -0.00320 0.02874 0.02557 0.13300 D65 -3.12383 -0.00042 0.00650 -0.03119 -0.02473 3.13463 D66 0.00814 0.00007 -0.01234 0.00514 -0.00721 0.00092 D67 0.01919 0.00009 -0.00041 -0.00047 -0.00086 0.01834 D68 -3.11990 -0.00012 0.00310 -0.01526 -0.01210 -3.13199 D69 0.00524 -0.00015 0.01339 -0.00930 0.00407 0.00930 D70 -3.14131 -0.00003 0.00781 -0.00880 -0.00098 3.14090 D71 -0.00487 0.00015 -0.01957 0.01277 -0.00680 -0.01168 D72 3.12859 -0.00019 0.01038 0.00307 0.01348 -3.14112 D73 0.95016 -0.00059 -0.03853 -0.04642 -0.08482 0.86534 D74 3.01192 -0.00054 -0.04537 -0.05069 -0.09607 2.91585 D75 -1.11217 -0.00004 -0.04186 -0.04174 -0.08354 -1.19571 D76 3.04784 -0.00089 -0.02978 -0.04078 -0.07047 2.97737 D77 -1.17358 -0.00084 -0.03662 -0.04505 -0.08173 -1.25531 D78 0.98551 -0.00034 -0.03312 -0.03610 -0.06919 0.91632 D79 -1.12481 -0.00026 -0.03103 -0.03591 -0.06694 -1.19175 D80 0.93696 -0.00021 -0.03786 -0.04019 -0.07820 0.85876 D81 3.09605 0.00030 -0.03436 -0.03123 -0.06566 3.03039 D82 2.81944 -0.00048 -0.01360 -0.00187 -0.01551 2.80392 D83 0.69893 -0.00049 -0.01424 -0.00162 -0.01590 0.68303 D84 -1.27645 -0.00060 -0.01570 -0.00297 -0.01864 -1.29508 D85 -1.38966 0.00028 -0.01569 -0.00151 -0.01723 -1.40689 D86 2.77301 0.00027 -0.01633 -0.00126 -0.01762 2.75540 D87 0.79764 0.00015 -0.01780 -0.00261 -0.02035 0.77728 D88 0.72786 0.00009 -0.01662 0.00362 -0.01298 0.71487 D89 -1.39265 0.00008 -0.01725 0.00387 -0.01337 -1.40602 D90 2.91516 -0.00004 -0.01872 0.00252 -0.01611 2.89905 D91 -1.51620 0.00001 0.00770 0.02721 0.03492 -1.48128 D92 0.47495 -0.00000 0.00451 0.02466 0.02911 0.50406 D93 2.55545 0.00010 0.00820 0.02352 0.03172 2.58717 D94 2.66720 0.00009 0.01640 0.03604 0.05246 2.71966 D95 -1.62484 0.00007 0.01322 0.03349 0.04666 -1.57818 D96 0.45566 0.00017 0.01691 0.03236 0.04926 0.50493 D97 0.51710 0.00006 0.01167 0.02800 0.03964 0.55674 D98 2.50824 0.00005 0.00848 0.02545 0.03384 2.54208 D99 -1.69444 0.00014 0.01217 0.02432 0.03644 -1.65800 D100 -0.79042 0.00012 0.00649 -0.01181 -0.00531 -0.79573 D101 -2.83599 0.00018 0.00858 -0.01085 -0.00216 -2.83814 D102 1.35646 0.00013 0.00632 -0.00698 -0.00059 1.35587 D103 1.35376 -0.00000 0.00359 -0.01420 -0.01051 1.34326 D104 -0.69180 0.00006 0.00568 -0.01324 -0.00735 -0.69916 D105 -2.78254 0.00001 0.00342 -0.00937 -0.00579 -2.78833 D106 -2.96183 0.00021 0.00722 -0.01133 -0.00417 -2.96599 D107 1.27579 0.00027 0.00931 -0.01037 -0.00101 1.27478 D108 -0.81495 0.00022 0.00706 -0.00650 0.00055 -0.81439 D109 -0.00372 0.00011 -0.00251 0.00256 0.00005 -0.00367 D110 -3.14095 0.00001 0.00235 0.00214 0.00453 -3.13643 D111 -3.12440 0.00022 -0.00394 0.00560 0.00166 -3.12274 D112 0.02155 0.00012 0.00092 0.00518 0.00614 0.02769 D113 -0.03191 0.00021 -0.00183 0.03032 0.02845 -0.00346 D114 3.10430 0.00034 -0.00789 0.03085 0.02297 3.12727 D115 3.11979 -0.00031 0.01795 -0.00783 0.01005 3.12984 D116 -0.02718 -0.00018 0.01189 -0.00729 0.00456 -0.02262 Item Value Threshold Converged? Maximum Force 0.005210 0.002500 NO RMS Force 0.000794 0.001667 YES Maximum Displacement 1.065835 0.010000 NO RMS Displacement 0.176387 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.943854 0.000000 3 P 2.886971 5.362649 0.000000 4 O 1.619836 1.629581 3.756148 0.000000 5 O 1.636382 4.097584 1.626700 2.493542 0.000000 6 O 3.563873 1.606164 5.653336 2.468371 4.754159 7 O 1.600677 3.524556 3.006750 2.483570 2.581332 8 O 3.131082 1.601384 5.956129 2.575521 4.615008 9 O 4.061369 6.523599 1.591568 4.896268 2.503216 10 O 3.612118 5.339185 1.596336 3.840969 2.523070 11 O 8.776881 6.972784 10.606823 8.035825 10.079967 12 O 8.207564 6.276702 9.604766 7.170416 9.196557 13 O 5.512025 4.286301 7.038699 4.859035 6.643046 14 O 1.468592 3.455363 3.920669 2.616481 2.588083 15 O 4.078949 1.469982 6.235243 2.592089 4.910894 16 O 3.215447 5.874979 1.486061 4.401202 2.590307 17 O 7.539827 7.873227 9.343524 8.155557 8.945924 18 N 6.625774 5.839372 8.274333 6.410901 7.940810 19 N 4.434989 4.120816 6.491264 4.507130 5.909108 20 N 5.284840 5.721242 7.324981 5.914914 6.751364 21 N 7.903867 7.535684 9.560627 8.033434 9.279902 22 C 4.986899 2.607994 7.056376 3.823119 6.178264 23 C 6.709394 5.476517 8.285726 6.167623 7.924971 24 C 5.787606 3.888322 7.434980 4.757415 6.858501 25 C 7.401508 5.597870 9.273595 6.635010 8.698561 26 C 7.251018 5.147730 8.981897 6.211139 8.385777 27 C 5.754958 5.300124 7.600001 5.777031 7.168073 28 C 6.524092 6.725708 8.405618 7.033157 7.964544 29 C 6.673332 6.481824 8.476172 6.910998 8.096723 30 C 4.221517 4.484124 6.402519 4.690180 5.743024 31 C 7.837660 7.180009 9.415513 7.744069 9.159046 32 H 2.177063 4.487873 2.588408 3.312934 2.653783 33 H 3.378563 2.187958 6.224267 2.969289 4.752009 34 H 4.237052 5.916653 2.148316 4.503774 3.328419 35 H 4.376722 7.050082 2.153803 5.440768 2.952513 36 H 8.996376 7.306717 10.935197 8.380115 10.379996 37 H 8.379855 6.341345 9.666724 7.215476 9.253833 38 H 3.871754 3.325140 5.902257 3.700208 5.287671 39 H 5.453578 2.745407 7.470913 4.071321 6.506850 40 H 5.314522 2.959927 7.649691 4.328891 6.680991 41 H 7.467559 6.355306 8.752687 6.931282 8.559789 42 H 5.883795 4.123228 7.171921 4.759471 6.724174 43 H 7.020203 5.128084 9.161164 6.295191 8.430680 44 H 7.608432 5.181274 9.511630 6.439563 8.764260 45 H 3.313763 3.880142 5.687655 3.923407 4.868391 46 H 8.740877 7.947672 10.206018 8.549821 10.010641 6 7 8 9 10 6 O 0.000000 7 O 3.399133 0.000000 8 O 2.454758 3.691083 0.000000 9 O 7.035900 4.510403 7.116494 0.000000 10 O 5.411454 3.543379 6.299849 2.493281 0.000000 11 O 5.599823 7.954784 6.991725 12.153651 10.220695 12 O 4.843090 7.474632 6.914964 11.067579 8.855719 13 O 2.692534 4.569589 4.685550 8.588249 6.630951 14 O 4.347407 2.649084 2.992470 4.800295 4.928785 15 O 2.632914 4.870045 2.636921 7.197456 6.031613 16 O 5.919439 2.729619 6.195682 2.624103 2.632296 17 O 7.213251 6.611616 6.799197 10.708002 10.014885 18 N 4.444570 5.485747 5.627372 9.858583 8.187007 19 N 3.188485 3.497960 3.569321 8.008203 6.755397 20 N 5.266376 4.517812 4.639028 8.682064 8.031437 21 N 6.353588 6.724184 6.936016 11.106232 9.746263 22 C 1.441656 4.767234 3.239580 8.436817 6.688397 23 C 3.937347 5.682638 5.613990 9.858546 7.943677 24 C 2.393360 5.188758 4.565792 8.897170 6.876086 25 C 4.202077 6.634894 5.682922 10.806540 8.912343 26 C 3.777233 6.646552 5.632240 10.449150 8.409651 27 C 4.150163 4.672206 4.804335 9.151765 7.761084 28 C 6.007106 5.569778 5.741259 9.824690 8.984220 29 C 5.462663 5.576553 5.760719 9.991781 8.796409 30 C 4.001766 3.467864 3.546143 7.815213 6.983921 31 C 5.825947 6.635441 6.831164 10.996638 9.389246 32 H 4.343656 0.986532 4.622270 4.074341 3.344930 33 H 3.355914 4.247424 0.971579 7.222132 6.701369 34 H 5.745610 3.812058 6.859144 3.064123 0.970784 35 H 7.604276 4.824966 7.455498 0.971825 3.352624 36 H 5.999633 8.158095 7.114707 12.492342 10.676925 37 H 5.009148 7.757360 7.163107 11.065299 8.797198 38 H 2.247153 2.984761 3.121370 7.432036 6.006034 39 H 2.092294 5.477618 3.621285 8.742761 6.995045 40 H 2.063689 5.111968 3.031281 9.040428 7.466064 41 H 4.768107 6.334801 6.625601 10.324407 8.280869 42 H 2.717606 5.302704 5.108974 8.581616 6.398562 43 H 3.920847 6.397457 4.965459 10.668604 8.956613 44 H 4.052021 7.211555 5.647571 10.921131 8.953861 45 H 3.762312 2.871383 2.869493 7.017857 6.391223 46 H 6.512458 7.514034 7.716281 11.795100 10.056909 11 12 13 14 15 11 O 0.000000 12 O 2.711221 0.000000 13 O 3.602510 3.076455 0.000000 14 O 9.321471 9.090633 6.361517 0.000000 15 O 7.534621 6.582131 5.207509 4.512689 0.000000 16 O 10.375811 9.653542 6.874881 4.076427 6.985823 17 O 7.116276 8.805354 6.439592 7.263951 9.194412 18 N 3.204410 4.293637 2.325018 7.147833 6.941858 19 N 5.102948 5.706135 2.843384 4.730236 5.463293 20 N 6.796728 7.924355 5.179067 4.994288 7.084920 21 N 4.511939 6.307226 4.559630 8.132731 8.735384 22 C 4.509743 3.754421 2.416439 5.652082 3.090781 23 C 2.477594 2.872439 1.418317 7.416508 6.372280 24 C 3.650874 2.457368 1.439876 6.645582 4.433998 25 C 1.400933 2.380800 2.346168 7.981424 6.226698 26 C 2.451487 1.412473 2.394710 7.993283 5.502091 27 C 4.296263 5.354010 2.839466 6.083413 6.550129 28 C 6.278746 7.761203 5.276850 6.371513 8.056424 29 C 4.952502 6.452562 4.173539 6.803441 7.756631 30 C 6.300467 7.059724 4.200349 4.128938 5.876295 31 C 3.440657 5.089231 3.657969 8.263335 8.285788 32 H 8.639543 8.168055 5.238386 3.095645 5.796863 33 H 7.837904 7.805884 5.655312 2.878741 2.854639 34 H 10.151025 8.761175 6.571183 5.579847 6.687118 35 H 12.669218 11.743510 9.134831 4.868625 7.796422 36 H 0.969841 3.667024 4.072363 9.415297 7.953316 37 H 3.611953 0.969690 3.637081 9.328879 6.461992 38 H 5.101908 5.222491 2.264993 4.409473 4.660036 39 H 5.075023 3.999578 3.368997 6.112120 2.660657 40 H 4.167659 4.096625 2.748616 5.724580 3.510445 41 H 2.614409 2.686788 2.091694 8.284202 7.204333 42 H 4.433910 2.571649 2.055490 6.920627 4.522985 43 H 2.077721 3.317452 2.687856 7.420535 5.778390 44 H 2.895515 2.086470 3.313333 8.251862 5.280319 45 H 7.032902 7.518447 4.624876 3.058106 5.280148 46 H 3.170469 4.896969 4.107285 9.246008 8.967616 16 17 18 19 20 16 O 0.000000 17 O 8.376888 0.000000 18 N 7.733534 4.605632 0.000000 19 N 5.995846 4.072189 2.496613 0.000000 20 N 6.540801 2.304656 4.100831 2.377440 0.000000 21 N 8.751425 3.059812 2.256244 3.569068 3.768349 22 C 7.302766 7.489228 4.188092 3.636357 5.811960 23 C 7.967490 6.008525 1.447911 3.193422 5.241310 24 C 7.544810 7.561260 3.516852 3.822671 6.168055 25 C 9.106276 6.650859 2.520849 3.973351 5.919911 26 C 9.043535 7.933323 3.690616 4.689663 6.885968 27 C 6.988992 3.605217 1.377997 1.370278 2.739148 28 C 7.533930 1.217848 3.611385 2.855489 1.429197 29 C 7.690344 2.385426 2.220467 2.414191 2.425415 30 C 5.792297 3.470898 3.664998 1.376920 1.288569 31 C 8.733177 4.270069 1.395612 3.548504 4.499847 32 H 1.898766 6.783675 5.984046 4.109378 4.828081 33 H 6.542436 7.276590 6.527586 4.396197 5.114684 34 H 2.694679 9.989905 8.048917 6.837915 8.143553 35 H 2.728851 10.660890 10.228520 8.280156 8.690030 36 H 10.611068 6.511022 3.121962 5.033404 6.433457 37 H 9.850917 9.650588 5.155323 6.345941 8.631867 38 H 5.592100 5.077884 2.809751 1.011880 3.276572 39 H 7.905829 8.515795 5.219626 4.696971 6.801797 40 H 7.780097 6.855501 3.917693 3.320401 5.283170 41 H 8.399653 6.639099 2.074426 4.113104 6.078623 42 H 7.403874 8.426583 4.315677 4.590957 6.966103 43 H 9.002845 6.143846 2.657640 3.534440 5.310038 44 H 9.686418 8.503521 4.547501 5.293737 7.399893 45 H 5.208968 4.362054 4.551621 2.075391 2.060007 46 H 9.547035 5.188976 2.156010 4.541836 5.577697 21 22 23 24 25 21 N 0.000000 22 C 6.206840 0.000000 23 C 3.625346 3.382373 0.000000 24 C 5.733331 1.521710 2.343579 0.000000 25 C 4.337395 3.169595 1.543767 2.370870 0.000000 26 C 5.745851 2.547959 2.371636 1.552218 1.537349 27 C 2.264546 4.228306 2.551307 4.010652 3.434964 28 C 2.582416 6.304858 4.962383 6.388168 5.654592 29 C 1.382981 5.541353 3.631195 5.346584 4.398201 30 C 4.076299 4.658356 4.539668 5.096844 5.233413 31 C 1.304394 5.509770 2.523268 4.792580 3.309157 32 H 7.045598 5.689434 6.282854 5.980854 7.364209 33 H 7.702476 4.096263 6.560489 5.484493 6.561961 34 H 9.574960 6.957971 7.817095 6.939973 8.899509 35 H 11.309189 9.031628 10.352685 9.530152 11.329023 36 H 3.961913 4.992790 2.841174 4.306469 1.936528 37 H 7.231390 3.927922 3.712258 2.745757 3.235104 38 H 4.350985 2.860774 3.044802 3.098629 3.821355 39 H 7.244125 1.094867 4.295587 2.170814 3.854466 40 H 5.706501 1.096484 3.351305 2.166695 2.889094 41 H 3.977971 4.217020 1.097133 2.923012 2.161646 42 H 6.569300 2.161724 3.085668 1.095407 3.289204 43 H 4.237775 2.914067 2.154448 2.674245 1.100586 44 H 6.481143 2.643286 3.352418 2.219998 2.200873 45 H 5.160159 4.660734 5.224397 5.337015 5.856923 46 H 2.129849 6.043188 2.795978 5.127168 3.427278 26 27 28 29 30 26 C 0.000000 27 C 4.503567 0.000000 28 C 6.852070 2.468933 0.000000 29 C 5.664216 1.384451 1.465007 0.000000 30 C 5.984211 2.325889 2.374900 2.710455 0.000000 31 C 4.677658 2.195253 3.575456 2.135574 4.446802 32 H 7.430416 5.164506 5.835022 5.928653 3.957900 33 H 6.502546 5.636688 6.302392 6.485946 4.150604 34 H 8.438806 7.714995 8.980047 8.717272 7.145176 35 H 11.075831 9.426544 9.859007 10.158007 7.935168 36 H 3.259514 4.095122 5.782677 4.506047 6.106282 37 H 1.954215 6.139946 8.572001 7.304099 7.684998 38 H 4.208949 2.089614 3.862103 3.331173 2.095953 39 H 2.904039 5.310293 7.343201 6.605934 5.639111 40 H 2.718441 3.833898 5.720846 5.022023 4.246142 41 H 2.756641 3.353778 5.669456 4.265286 5.443290 42 H 2.199909 4.847792 7.240802 6.202113 5.840458 43 H 2.152940 3.156897 5.149412 4.071073 4.648184 44 H 1.098686 5.221651 7.439219 6.345166 6.490201 45 H 6.390023 3.287488 3.367146 3.799428 1.090210 46 H 4.756742 3.222849 4.602664 3.191904 5.510878 31 32 33 34 35 31 C 0.000000 32 H 7.029532 0.000000 33 H 7.684772 5.114057 0.000000 34 H 9.185591 3.480485 7.349041 0.000000 35 H 11.307369 4.285159 7.496524 3.828010 0.000000 36 H 3.062916 8.821424 7.923362 10.616848 12.946626 37 H 6.023396 8.465177 8.021093 8.728426 11.796744 38 H 4.077695 3.729054 4.038453 6.123821 7.802647 39 H 6.510538 6.416400 4.325779 7.340697 9.393405 40 H 5.135043 6.043416 3.846090 7.753861 9.553249 41 H 2.726954 6.839353 7.583819 8.039543 10.848382 42 H 5.575844 6.035961 6.001528 6.419170 9.292289 43 H 3.481288 7.184156 5.784734 9.042071 11.139148 44 H 5.496167 8.064084 6.425380 9.079033 11.558838 45 H 5.461860 3.426992 3.353229 6.675929 7.117360 46 H 1.081342 7.898537 8.591907 9.795688 12.147926 36 37 38 39 40 36 H 0.000000 37 H 4.572811 0.000000 38 H 5.218710 5.748870 0.000000 39 H 5.634707 3.933307 3.907758 0.000000 40 H 4.473027 4.437444 2.799713 1.783362 0.000000 41 H 3.092723 3.538437 3.954391 5.034571 4.331785 42 H 5.186544 2.533297 3.757621 2.468115 3.072645 43 H 2.208062 4.061007 3.485842 3.631398 2.276509 44 H 3.631297 2.299702 4.809959 2.644378 2.676188 45 H 6.920388 8.040035 2.363079 5.531834 4.346199 46 H 2.826014 5.850438 4.960372 6.973190 5.729441 41 42 43 44 45 41 H 0.000000 42 H 3.373841 0.000000 43 H 3.046674 3.738439 0.000000 44 H 3.817104 2.806059 2.437474 0.000000 45 H 6.151982 5.983274 5.235657 6.810353 0.000000 46 H 2.621180 5.831701 3.845769 5.592914 6.507916 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.986546 0.290274 0.725992 2 15 0 -1.124394 -1.764550 1.714103 3 15 0 -4.864640 0.396016 -1.464027 4 8 0 -2.413180 -1.216767 0.880737 5 8 0 -4.441302 -0.028858 0.048065 6 8 0 -0.004024 -1.654194 0.568521 7 8 0 -2.066026 0.844500 -0.460450 8 8 0 -0.671691 -0.552990 2.658355 9 8 0 -6.454047 0.364773 -1.387206 10 8 0 -4.522970 -0.911099 -2.314321 11 8 0 5.502221 -1.605013 -0.449745 12 8 0 3.921049 -3.482706 -1.600780 13 8 0 2.001158 -1.121906 -1.147771 14 8 0 -3.095358 1.061922 1.970774 15 8 0 -1.343787 -3.081491 2.329229 16 8 0 -4.235941 1.671690 -1.895039 17 8 0 2.970505 4.909321 0.890123 18 7 0 3.390481 0.737690 -1.015910 19 7 0 1.326495 1.230884 0.299308 20 7 0 1.242460 3.420765 1.221037 21 7 0 4.374629 2.752385 -0.764723 22 6 0 1.229014 -2.373619 0.769569 23 6 0 3.347185 -0.688982 -1.259174 24 6 0 1.949950 -2.439307 -0.568914 25 6 0 4.119582 -1.544647 -0.232307 26 6 0 3.422991 -2.903177 -0.412856 27 6 0 2.553086 1.512305 -0.242854 28 6 0 2.513959 3.798385 0.688779 29 6 0 3.163605 2.746267 -0.096876 30 6 0 0.740165 2.252663 1.012115 31 6 0 4.476307 1.567188 -1.299898 32 1 0 -2.548090 1.473304 -1.048213 33 1 0 -1.184482 -0.473846 3.479785 34 1 0 -4.222958 -0.681173 -3.208495 35 1 0 -6.825152 1.232104 -1.153836 36 1 0 5.907593 -0.827417 -0.035485 37 1 0 3.542255 -4.369970 -1.698643 38 1 0 0.830777 0.375261 0.084663 39 1 0 1.026479 -3.377303 1.157295 40 1 0 1.827535 -1.822255 1.504447 41 1 0 3.757659 -0.882674 -2.258021 42 1 0 1.402724 -3.084893 -1.264384 43 1 0 3.880881 -1.165573 0.772986 44 1 0 3.568994 -3.561906 0.454249 45 1 0 -0.236648 2.001678 1.426122 46 1 0 5.299755 1.206580 -1.900893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1712375 0.0773078 0.0652196 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4184.7500555534 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49407348 A.U. after 14 cycles Convg = 0.3703D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006804828 RMS 0.001552983 Step number 17 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 9.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00250 0.00495 0.00654 0.01088 0.01192 Eigenvalues --- 0.01329 0.01390 0.01782 0.02152 0.02266 Eigenvalues --- 0.02325 0.02403 0.02461 0.02569 0.02629 Eigenvalues --- 0.02709 0.02850 0.02899 0.03121 0.03241 Eigenvalues --- 0.03784 0.04333 0.04573 0.05231 0.05378 Eigenvalues --- 0.05389 0.05405 0.05454 0.05465 0.05521 Eigenvalues --- 0.05545 0.05674 0.05739 0.05859 0.05942 Eigenvalues --- 0.05994 0.06121 0.07199 0.07606 0.08284 Eigenvalues --- 0.09453 0.10301 0.11652 0.12850 0.13600 Eigenvalues --- 0.13769 0.13873 0.14000 0.14886 0.14917 Eigenvalues --- 0.15114 0.15191 0.15830 0.15984 0.15996 Eigenvalues --- 0.16001 0.16004 0.16009 0.16023 0.16049 Eigenvalues --- 0.16198 0.16303 0.17031 0.17254 0.18180 Eigenvalues --- 0.20033 0.20679 0.21132 0.21655 0.21735 Eigenvalues --- 0.21871 0.22084 0.22445 0.23086 0.23414 Eigenvalues --- 0.23577 0.24045 0.24236 0.24759 0.24994 Eigenvalues --- 0.25115 0.25233 0.25316 0.26912 0.27308 Eigenvalues --- 0.28151 0.29070 0.33912 0.34034 0.34220 Eigenvalues --- 0.34259 0.34280 0.34366 0.36873 0.38699 Eigenvalues --- 0.39397 0.40102 0.41497 0.41688 0.44043 Eigenvalues --- 0.44632 0.46123 0.49228 0.50452 0.51103 Eigenvalues --- 0.51499 0.51789 0.54482 0.55730 0.56957 Eigenvalues --- 0.58526 0.60233 0.61626 0.64106 0.67205 Eigenvalues --- 0.76726 0.76999 0.77225 0.80184 0.86973 Eigenvalues --- 0.89640 0.93218 0.94512 0.95395 0.95796 Eigenvalues --- 0.96872 0.98226 0.99739 0.99834 1.00330 Eigenvalues --- 1.01032 1.041261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.65104 1.01202 -0.87301 0.20995 Cosine: 0.959 > 0.710 Length: 0.950 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.12823323 RMS(Int)= 0.00395297 Iteration 2 RMS(Cart)= 0.00982795 RMS(Int)= 0.00007540 Iteration 3 RMS(Cart)= 0.00004527 RMS(Int)= 0.00007345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007345 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06105 0.00162 -0.00169 0.00293 0.00124 3.06228 R2 3.09231 0.00325 -0.00519 0.02023 0.01504 3.10736 R3 3.02484 -0.00257 0.00057 -0.00741 -0.00685 3.01799 R4 2.77524 0.00093 0.00036 -0.00093 -0.00057 2.77467 R5 3.07946 0.00050 0.00016 -0.00946 -0.00930 3.07016 R6 3.03521 0.00296 -0.00202 0.00793 0.00591 3.04112 R7 3.02618 0.00341 0.00206 0.00032 0.00237 3.02855 R8 2.77786 0.00055 -0.00028 0.00010 -0.00019 2.77767 R9 3.07402 0.00006 0.00231 -0.00970 -0.00739 3.06663 R10 3.00763 0.00272 0.00172 -0.00091 0.00082 3.00844 R11 3.01664 0.00020 -0.00045 0.00141 0.00096 3.01760 R12 2.80825 0.00009 -0.00241 0.00475 0.00234 2.81059 R13 2.72434 0.00365 0.00044 -0.00214 -0.00170 2.72264 R14 1.86428 0.00272 -0.00317 0.00884 0.00567 1.86994 R15 1.83602 0.00178 -0.00031 0.00045 0.00013 1.83615 R16 1.83648 0.00122 -0.00025 -0.00037 -0.00062 1.83586 R17 1.83452 0.00173 -0.00025 0.00029 0.00004 1.83456 R18 2.64738 0.00125 -0.00041 -0.00041 -0.00082 2.64656 R19 1.83273 0.00010 0.00009 0.00002 0.00011 1.83284 R20 2.66919 0.00062 0.00023 0.00148 0.00172 2.67091 R21 1.83245 -0.00018 -0.00005 -0.00016 -0.00022 1.83223 R22 2.68023 0.00315 0.00078 0.00106 0.00187 2.68211 R23 2.72097 0.00396 0.00203 -0.00157 0.00036 2.72134 R24 2.30140 0.00078 0.00008 -0.00081 -0.00074 2.30066 R25 2.73616 0.00309 0.00027 -0.00561 -0.00534 2.73082 R26 2.60404 0.00009 -0.00012 0.00249 0.00238 2.60641 R27 2.63732 0.00071 0.00011 -0.00057 -0.00043 2.63689 R28 2.58945 -0.00083 0.00025 0.00056 0.00084 2.59029 R29 2.60200 0.00327 0.00117 -0.00304 -0.00183 2.60017 R30 1.91218 0.00168 -0.00060 0.00197 0.00137 1.91355 R31 2.70079 -0.00063 -0.00028 0.00352 0.00320 2.70399 R32 2.43504 0.00026 0.00003 0.00047 0.00051 2.43555 R33 2.61346 -0.00018 -0.00024 0.00104 0.00078 2.61424 R34 2.46495 -0.00062 -0.00011 0.00048 0.00038 2.46533 R35 2.87561 0.00302 -0.00021 0.00504 0.00483 2.88045 R36 2.06900 -0.00022 0.00025 -0.00096 -0.00071 2.06829 R37 2.07205 -0.00039 -0.00047 -0.00008 -0.00055 2.07150 R38 2.91730 0.00015 -0.00058 0.00115 0.00070 2.91799 R39 2.07328 -0.00016 -0.00013 0.00101 0.00087 2.07416 R40 2.93327 -0.00147 -0.00102 0.00336 0.00224 2.93551 R41 2.07002 0.00004 -0.00001 -0.00054 -0.00054 2.06948 R42 2.90517 -0.00135 -0.00138 0.00256 0.00121 2.90638 R43 2.07981 -0.00035 0.00027 -0.00013 0.00014 2.07995 R44 2.07622 0.00018 -0.00023 0.00016 -0.00007 2.07614 R45 2.61623 0.00059 0.00039 -0.00213 -0.00177 2.61446 R46 2.76846 0.00067 -0.00021 -0.00048 -0.00073 2.76773 R47 2.06020 -0.00145 -0.00069 -0.00082 -0.00151 2.05869 R48 2.04344 0.00093 -0.00018 0.00066 0.00047 2.04391 A1 1.74448 -0.00159 0.00269 -0.00930 -0.00662 1.73786 A2 1.76133 0.00310 0.00111 0.00127 0.00242 1.76375 A3 2.01984 -0.00116 -0.00139 0.00053 -0.00090 2.01894 A4 1.84596 0.00006 0.00285 0.00463 0.00749 1.85345 A5 1.96899 0.00081 -0.00116 -0.00249 -0.00369 1.96529 A6 2.08166 -0.00113 -0.00280 0.00381 0.00100 2.08267 A7 1.73536 0.00086 0.00418 -0.00358 0.00061 1.73597 A8 1.84502 -0.00049 0.00023 -0.01026 -0.01003 1.83499 A9 1.97917 -0.00077 -0.00387 0.01134 0.00747 1.98664 A10 1.74303 0.00126 0.00029 0.00251 0.00281 1.74584 A11 2.05344 -0.00035 0.00139 -0.00503 -0.00364 2.04980 A12 2.06378 -0.00021 -0.00106 0.00253 0.00147 2.06525 A13 1.78227 0.00147 -0.00236 0.00737 0.00501 1.78728 A14 1.79831 -0.00186 -0.00184 -0.00161 -0.00345 1.79487 A15 1.96461 0.00055 0.00184 0.00648 0.00832 1.97293 A16 1.79608 0.00007 -0.00101 0.00113 0.00012 1.79620 A17 2.04131 0.00058 0.00046 -0.00630 -0.00588 2.03543 A18 2.04638 -0.00083 0.00202 -0.00542 -0.00343 2.04295 A19 2.26730 0.00139 0.00281 -0.00008 0.00273 2.27003 A20 2.17186 0.00680 0.01009 0.02521 0.03530 2.20716 A21 2.05200 0.00345 0.00319 0.00717 0.01036 2.06236 A22 1.96198 -0.00016 0.00117 0.00196 0.00312 1.96511 A23 1.99429 0.00002 -0.00114 0.00137 0.00023 1.99452 A24 1.95564 0.00025 0.00054 0.00153 0.00207 1.95771 A25 1.94210 0.00065 0.00218 -0.00246 -0.00028 1.94182 A26 1.88775 -0.00021 -0.00033 0.00066 0.00032 1.88808 A27 1.89922 -0.00047 -0.00049 0.00084 0.00035 1.89958 A28 1.92261 -0.00006 -0.00146 -0.00291 -0.00491 1.91771 A29 2.25231 0.00649 0.00319 0.00168 0.00490 2.25721 A30 2.18306 -0.00597 -0.00299 0.00106 -0.00192 2.18114 A31 1.82642 -0.00052 0.00030 -0.00194 -0.00168 1.82473 A32 2.01928 -0.00067 0.00064 -0.00325 -0.00271 2.01657 A33 2.12735 0.00024 -0.00143 0.00470 0.00305 2.13040 A34 2.12785 0.00039 -0.00064 -0.00460 -0.00541 2.12243 A35 2.12461 -0.00065 0.00045 -0.00392 -0.00352 2.12108 A36 1.83627 -0.00037 0.00003 -0.00143 -0.00152 1.83475 A37 1.87978 0.00222 -0.00021 0.00255 0.00237 1.88215 A38 1.92691 -0.00262 -0.00278 -0.00005 -0.00274 1.92417 A39 1.88536 0.00066 0.00275 -0.00223 0.00044 1.88580 A40 1.93859 -0.00161 -0.00105 0.00290 0.00195 1.94054 A41 1.93116 0.00122 0.00062 -0.00264 -0.00203 1.92913 A42 1.90139 0.00017 0.00060 -0.00065 -0.00005 1.90134 A43 1.89225 0.00496 0.00348 -0.00043 0.00305 1.89529 A44 1.82699 -0.00008 -0.00051 -0.00064 -0.00134 1.82565 A45 1.95270 -0.00206 0.00066 -0.00514 -0.00446 1.94824 A46 2.00361 -0.00272 -0.00033 0.00560 0.00537 2.00898 A47 1.89202 -0.00137 -0.00201 0.00226 0.00023 1.89225 A48 1.89709 0.00121 -0.00112 -0.00203 -0.00313 1.89397 A49 1.90812 0.00273 0.00199 -0.00093 0.00112 1.90924 A50 1.85469 -0.00222 -0.00002 0.00458 0.00425 1.85893 A51 1.87733 0.00067 0.00150 -0.00186 -0.00025 1.87708 A52 1.95419 0.00189 -0.00048 0.00698 0.00665 1.96084 A53 1.92539 -0.00290 -0.00241 -0.00377 -0.00623 1.91916 A54 1.94098 -0.00008 -0.00034 -0.00499 -0.00532 1.93566 A55 1.99813 0.00014 -0.00033 -0.00091 -0.00117 1.99696 A56 1.97239 -0.00075 -0.00030 -0.00056 -0.00083 1.97156 A57 1.95052 -0.00027 0.00048 -0.00176 -0.00130 1.94922 A58 1.75684 -0.00059 -0.00059 -0.00219 -0.00293 1.75391 A59 1.88405 0.00042 0.00062 0.00299 0.00363 1.88768 A60 1.88953 0.00114 0.00005 0.00279 0.00289 1.89242 A61 1.95270 -0.00053 -0.00091 0.00123 0.00034 1.95303 A62 1.87713 -0.00205 -0.00040 0.00061 0.00023 1.87736 A63 1.95077 0.00071 -0.00049 0.00018 -0.00036 1.95041 A64 1.74947 0.00333 0.00061 0.00560 0.00596 1.75543 A65 1.96561 -0.00123 0.00050 -0.00569 -0.00508 1.96052 A66 1.95727 -0.00007 0.00077 -0.00120 -0.00030 1.95697 A67 2.27902 0.00073 0.00071 -0.00167 -0.00093 2.27809 A68 1.86732 -0.00012 -0.00038 0.00091 0.00041 1.86773 A69 2.13658 -0.00060 -0.00035 0.00052 0.00020 2.13678 A70 2.10943 0.00058 -0.00018 0.00058 0.00050 2.10993 A71 2.18651 -0.00044 -0.00029 0.00064 0.00045 2.18696 A72 1.98721 -0.00013 0.00048 -0.00134 -0.00091 1.98629 A73 1.91684 0.00033 0.00028 0.00062 0.00080 1.91764 A74 2.27064 -0.00157 -0.00021 -0.00288 -0.00300 2.26764 A75 2.09566 0.00124 -0.00007 0.00230 0.00221 2.09788 A76 2.20265 0.00083 -0.00105 0.00570 0.00468 2.20733 A77 1.99028 -0.00053 -0.00060 -0.00208 -0.00270 1.98758 A78 2.09023 -0.00030 0.00166 -0.00374 -0.00210 2.08812 A79 1.97786 0.00069 0.00002 0.00206 0.00181 1.97967 A80 2.10291 -0.00043 0.00064 -0.00227 -0.00185 2.10106 A81 2.20235 -0.00025 -0.00013 0.00046 0.00010 2.20245 D1 -2.92894 -0.00034 -0.01645 -0.01513 -0.03159 -2.96053 D2 1.46323 -0.00076 -0.02043 -0.01787 -0.03830 1.42493 D3 -0.80949 -0.00100 -0.01678 -0.02415 -0.04092 -0.85041 D4 -1.98400 -0.00002 0.07638 -0.06509 0.01135 -1.97266 D5 -0.16122 0.00278 0.07929 -0.06570 0.01357 -0.14765 D6 2.14369 0.00194 0.07702 -0.05873 0.01825 2.16194 D7 2.54452 0.00058 0.03859 -0.07164 -0.03304 2.51148 D8 0.73410 0.00122 0.03452 -0.06332 -0.02877 0.70533 D9 -1.50559 0.00094 0.03580 -0.06724 -0.03146 -1.53706 D10 -1.58368 -0.00187 0.06196 -0.11851 -0.05655 -1.64023 D11 0.21631 -0.00036 0.06371 -0.11943 -0.05573 0.16058 D12 2.50446 -0.00161 0.05954 -0.11597 -0.05643 2.44803 D13 -2.85855 0.00030 -0.04720 0.01677 -0.03043 -2.88898 D14 1.54126 0.00031 -0.04850 0.02772 -0.02078 1.52047 D15 -0.71556 -0.00022 -0.04825 0.02564 -0.02261 -0.73817 D16 1.42936 -0.00200 -0.02489 -0.00617 -0.03104 1.39831 D17 -3.05951 -0.00079 -0.02026 -0.01165 -0.03192 -3.09142 D18 -0.80944 -0.00034 -0.01890 -0.01449 -0.03340 -0.84283 D19 -2.77551 0.00158 -0.05671 0.19716 0.14042 -2.63509 D20 1.64869 0.00159 -0.05442 0.19417 0.13978 1.78847 D21 -0.57203 0.00359 -0.05669 0.19810 0.14141 -0.43062 D22 1.60442 0.00060 -0.02217 0.00720 -0.01497 1.58945 D23 -2.81805 -0.00092 -0.02512 0.00805 -0.01709 -2.83514 D24 -0.54812 -0.00155 -0.02299 -0.00282 -0.02578 -0.57391 D25 -2.55442 0.00051 -0.02721 0.02812 0.00090 -2.55352 D26 1.88032 -0.00052 -0.02383 0.02037 -0.00345 1.87688 D27 -0.38650 -0.00075 -0.02503 0.03180 0.00677 -0.37973 D28 2.87273 -0.00239 0.03460 -0.05159 -0.01704 2.85570 D29 0.75341 -0.00025 0.03739 -0.05671 -0.01926 0.73415 D30 -1.32401 0.00066 0.03667 -0.05454 -0.01789 -1.34190 D31 1.47778 0.00039 -0.00810 -0.01303 -0.02109 1.45669 D32 -2.80753 -0.00079 -0.00929 -0.01686 -0.02621 -2.83375 D33 -0.67098 -0.00006 -0.00908 -0.01494 -0.02402 -0.69500 D34 -1.30866 0.00134 -0.00697 0.01623 0.00914 -1.29952 D35 3.06965 -0.00123 -0.00703 0.00873 0.00183 3.07148 D36 0.91408 -0.00018 -0.00741 0.00970 0.00228 0.91636 D37 -2.52406 0.00060 -0.00613 -0.04491 -0.05095 -2.57501 D38 -0.37781 -0.00003 -0.00490 -0.03890 -0.04376 -0.42157 D39 1.67355 0.00034 -0.00622 -0.04429 -0.05049 1.62306 D40 2.02855 0.00312 0.00481 0.05788 0.06266 2.09120 D41 -0.08357 0.00066 0.00429 0.04738 0.05156 -0.03201 D42 -2.16376 0.00158 0.00395 0.05174 0.05566 -2.10810 D43 0.49547 0.00129 -0.01224 0.04864 0.03636 0.53183 D44 -1.53992 -0.00036 -0.01369 0.04636 0.03268 -1.50724 D45 2.61873 0.00094 -0.01062 0.04350 0.03291 2.65164 D46 -2.90170 0.00113 -0.00918 0.05309 0.04388 -2.85782 D47 1.34609 -0.00052 -0.01063 0.05081 0.04020 1.38628 D48 -0.77844 0.00077 -0.00755 0.04795 0.04043 -0.73802 D49 -0.24363 -0.00048 -0.00570 0.01268 0.00701 -0.23662 D50 2.92299 -0.00055 -0.00506 0.02391 0.01891 2.94190 D51 3.11346 0.00055 -0.00778 0.00868 0.00090 3.11437 D52 -0.00310 0.00048 -0.00714 0.01990 0.01280 0.00970 D53 -2.92768 -0.00161 0.01596 -0.02864 -0.01262 -2.94030 D54 0.20253 -0.00040 0.00065 -0.00601 -0.00533 0.19720 D55 0.00956 -0.00063 0.01896 -0.02473 -0.00576 0.00380 D56 3.13977 0.00059 0.00366 -0.00210 0.00152 3.14129 D57 -3.12274 0.00018 0.00221 0.01507 0.01729 -3.10546 D58 -0.00951 0.00027 0.00149 0.00236 0.00381 -0.00570 D59 -0.12015 -0.00008 -0.00840 -0.01031 -0.01880 -0.13895 D60 2.99308 0.00001 -0.00912 -0.02302 -0.03228 2.96080 D61 -0.01434 -0.00020 -0.00282 -0.00418 -0.00700 -0.02134 D62 3.13555 -0.00020 -0.00909 0.01278 0.00373 3.13928 D63 -3.01689 0.00008 0.00793 0.02040 0.02817 -2.98872 D64 0.13300 0.00008 0.00166 0.03736 0.03890 0.17190 D65 3.13463 0.00034 0.01647 -0.02377 -0.00730 3.12733 D66 0.00092 -0.00032 -0.00685 -0.00840 -0.01520 -0.01428 D67 0.01834 0.00024 0.00587 0.00766 0.01352 0.03185 D68 -3.13199 0.00024 0.01248 -0.01018 0.00223 -3.12976 D69 0.00930 -0.00017 0.01694 -0.00481 0.01210 0.02141 D70 3.14090 -0.00006 0.01476 -0.00008 0.01470 -3.12759 D71 -0.01168 0.00049 -0.02220 0.01842 -0.00379 -0.01546 D72 -3.14112 -0.00080 -0.00584 -0.00572 -0.01156 3.13051 D73 0.86534 0.00287 0.02706 -0.06808 -0.04086 0.82448 D74 2.91585 0.00300 0.02806 -0.05878 -0.03080 2.88505 D75 -1.19571 0.00212 0.02544 -0.06300 -0.03753 -1.23324 D76 2.97737 0.00010 0.02312 -0.06476 -0.04153 2.93583 D77 -1.25531 0.00023 0.02411 -0.05546 -0.03147 -1.28679 D78 0.91632 -0.00065 0.02149 -0.05968 -0.03821 0.87811 D79 -1.19175 0.00006 0.02366 -0.06543 -0.04166 -1.23341 D80 0.85876 0.00019 0.02466 -0.05613 -0.03160 0.82715 D81 3.03039 -0.00069 0.02204 -0.06035 -0.03834 2.99205 D82 2.80392 -0.00206 0.00287 0.01098 0.01384 2.81776 D83 0.68303 -0.00083 0.00379 0.01354 0.01732 0.70035 D84 -1.29508 -0.00198 0.00376 0.01037 0.01414 -1.28094 D85 -1.40689 0.00250 0.00656 0.01311 0.01968 -1.38722 D86 2.75540 0.00372 0.00749 0.01566 0.02315 2.77855 D87 0.77728 0.00258 0.00746 0.01250 0.01998 0.79727 D88 0.71487 -0.00022 0.00294 0.01832 0.02128 0.73615 D89 -1.40602 0.00100 0.00386 0.02088 0.02476 -1.38126 D90 2.89905 -0.00014 0.00383 0.01772 0.02159 2.92064 D91 -1.48128 0.00050 -0.00108 -0.03967 -0.04073 -1.52200 D92 0.50406 -0.00032 -0.00158 -0.03561 -0.03724 0.46683 D93 2.58717 0.00098 -0.00010 -0.03628 -0.03640 2.55077 D94 2.71966 -0.00248 -0.00324 -0.04532 -0.04857 2.67110 D95 -1.57818 -0.00330 -0.00375 -0.04126 -0.04508 -1.62326 D96 0.50493 -0.00200 -0.00226 -0.04193 -0.04424 0.46069 D97 0.55674 -0.00004 0.00050 -0.04183 -0.04135 0.51539 D98 2.54208 -0.00086 -0.00000 -0.03777 -0.03785 2.50422 D99 -1.65800 0.00044 0.00148 -0.03844 -0.03701 -1.69502 D100 -0.79573 0.00029 -0.00146 0.02112 0.01966 -0.77607 D101 -2.83814 0.00015 -0.00055 0.01703 0.01652 -2.82162 D102 1.35587 -0.00029 -0.00185 0.02100 0.01917 1.37504 D103 1.34326 -0.00028 -0.00237 0.01838 0.01604 1.35930 D104 -0.69916 -0.00042 -0.00145 0.01430 0.01290 -0.68625 D105 -2.78833 -0.00086 -0.00276 0.01826 0.01556 -2.77277 D106 -2.96599 0.00032 -0.00191 0.02170 0.01977 -2.94622 D107 1.27478 0.00018 -0.00099 0.01762 0.01663 1.29141 D108 -0.81439 -0.00026 -0.00230 0.02158 0.01929 -0.79511 D109 -0.00367 -0.00021 -0.00569 -0.01016 -0.01588 -0.01955 D110 -3.13643 -0.00029 -0.00379 -0.01431 -0.01815 3.12861 D111 -3.12274 -0.00029 -0.00514 -0.00002 -0.00515 -3.12789 D112 0.02769 -0.00038 -0.00324 -0.00417 -0.00741 0.02028 D113 -0.00346 -0.00044 -0.01656 0.01781 0.00122 -0.00223 D114 3.12727 -0.00033 -0.01893 0.02294 0.00404 3.13130 D115 3.12984 0.00025 0.00791 0.00165 0.00953 3.13938 D116 -0.02262 0.00037 0.00554 0.00677 0.01235 -0.01027 Item Value Threshold Converged? Maximum Force 0.006805 0.002500 NO RMS Force 0.001553 0.001667 YES Maximum Displacement 0.509662 0.010000 NO RMS Displacement 0.134208 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.941862 0.000000 3 P 2.916991 5.365031 0.000000 4 O 1.620491 1.624660 3.764603 0.000000 5 O 1.644342 4.096684 1.622790 2.493204 0.000000 6 O 3.595735 1.609293 5.649179 2.467618 4.747784 7 O 1.597053 3.503084 3.069783 2.483771 2.592160 8 O 3.109324 1.602640 5.951071 2.562775 4.617024 9 O 4.051864 6.555503 1.592000 4.932767 2.505541 10 O 3.713906 5.415897 1.596845 3.918107 2.516933 11 O 8.793096 7.023170 10.516601 8.037720 10.032201 12 O 8.262612 6.282005 9.607363 7.179061 9.192540 13 O 5.527798 4.278023 6.951064 4.818848 6.572971 14 O 1.468291 3.468719 3.947276 2.616062 2.591455 15 O 4.067893 1.469882 6.246067 2.594113 4.913507 16 O 3.233915 5.814938 1.487299 4.354129 2.595140 17 O 7.613657 8.089732 9.140455 8.244766 8.909700 18 N 6.652803 5.911882 8.116169 6.402767 7.858863 19 N 4.507064 4.251575 6.422775 4.569172 5.908070 20 N 5.380876 5.933297 7.212814 6.028202 6.768801 21 N 7.945569 7.671916 9.347276 8.056620 9.194324 22 C 5.012881 2.618090 7.054256 3.828685 6.175061 23 C 6.728267 5.503187 8.168586 6.142031 7.849885 24 C 5.832878 3.896501 7.425179 4.761427 6.847612 25 C 7.420084 5.644717 9.197724 6.637344 8.657501 26 C 7.283522 5.165048 8.965074 6.219067 8.373630 27 C 5.806773 5.421690 7.465070 5.810389 7.121379 28 C 6.598339 6.926929 8.230329 7.116966 7.934705 29 C 6.728037 6.638094 8.294357 6.957093 8.038766 30 C 4.322860 4.673378 6.340685 4.801522 5.777779 31 C 7.863593 7.272829 9.211792 7.738124 9.058835 32 H 2.178070 4.467386 2.648386 3.308582 2.657916 33 H 3.312221 2.189310 6.198107 2.941871 4.734645 34 H 4.345928 5.978792 2.148606 4.564865 3.322265 35 H 4.323051 7.039802 2.155330 5.439471 2.949146 36 H 9.003596 7.377770 10.815634 8.384840 10.321087 37 H 8.439972 6.328984 9.703881 7.226418 9.266175 38 H 3.920092 3.398254 5.858460 3.730179 5.276826 39 H 5.477910 2.748814 7.492919 4.086407 6.518482 40 H 5.323259 2.979859 7.631076 4.329779 6.671672 41 H 7.483787 6.352051 8.620371 6.882671 8.464925 42 H 5.967916 4.132000 7.212741 4.787205 6.747212 43 H 7.033968 5.204804 9.089933 6.315409 8.402570 44 H 7.624648 5.192971 9.511812 6.451578 8.762716 45 H 3.447681 4.073462 5.702084 4.071945 4.963601 46 H 8.754714 8.018575 9.984911 8.524185 9.890470 6 7 8 9 10 6 O 0.000000 7 O 3.425029 0.000000 8 O 2.461012 3.592693 0.000000 9 O 7.061256 4.521604 7.111281 0.000000 10 O 5.507522 3.767094 6.373544 2.494138 0.000000 11 O 5.617029 7.913810 7.054940 12.087232 10.251923 12 O 4.847017 7.562141 6.923363 11.115517 8.972000 13 O 2.677391 4.590632 4.710962 8.520963 6.651517 14 O 4.421618 2.646432 3.022198 4.738162 4.995961 15 O 2.632648 4.862694 2.639087 7.259320 6.096555 16 O 5.830350 2.717539 6.140990 2.620783 2.631023 17 O 7.343676 6.439359 7.128911 10.445183 9.901457 18 N 4.484257 5.426880 5.767772 9.695966 8.129621 19 N 3.288969 3.417623 3.741778 7.924590 6.803911 20 N 5.403590 4.357906 4.939836 8.522610 8.021375 21 N 6.431261 6.613263 7.172590 10.862971 9.623262 22 C 1.440757 4.782823 3.240231 8.472530 6.793257 23 C 3.944430 5.670106 5.684276 9.754909 7.932436 24 C 2.396809 5.251516 4.578689 8.926079 6.977914 25 C 4.219800 6.601503 5.738924 10.755953 8.957613 26 C 3.780435 6.674647 5.638840 10.474694 8.514380 27 C 4.231614 4.585228 4.994999 9.001638 7.733184 28 C 6.132716 5.411510 6.046581 9.602439 8.905875 29 C 5.559331 5.451611 6.012167 9.778984 8.712785 30 C 4.132328 3.335137 3.799311 7.720298 7.032598 31 C 5.873569 6.554207 7.012474 10.777354 9.276430 32 H 4.356691 0.989531 4.540004 4.062078 3.558367 33 H 3.362856 4.108191 0.971650 7.190640 6.743322 34 H 5.826886 4.058046 6.926927 3.063310 0.970806 35 H 7.580872 4.759016 7.401040 0.971497 3.356115 36 H 6.026138 8.075940 7.205592 12.388414 10.680148 37 H 5.004389 7.872615 7.145366 11.158569 8.948341 38 H 2.320649 2.938765 3.196967 7.383624 6.088443 39 H 2.089282 5.506470 3.603307 8.816665 7.117557 40 H 2.063018 5.071920 3.038469 9.049134 7.558032 41 H 4.752291 6.354205 6.679888 10.204869 8.241006 42 H 2.734694 5.447966 5.125510 8.670541 6.543420 43 H 3.956240 6.321274 5.039223 10.619830 9.012398 44 H 4.045578 7.212299 5.619875 10.972410 9.084122 45 H 3.894907 2.750209 3.094091 6.995640 6.514345 46 H 6.540815 7.443109 7.878014 11.561376 9.920271 11 12 13 14 15 11 O 0.000000 12 O 2.702411 0.000000 13 O 3.603937 3.106219 0.000000 14 O 9.437225 9.193331 6.468593 0.000000 15 O 7.619127 6.580812 5.196423 4.480748 0.000000 16 O 10.154621 9.546560 6.687755 4.162907 6.936798 17 O 7.111867 8.820732 6.453076 7.591382 9.454062 18 N 3.196277 4.296633 2.326063 7.334500 7.027185 19 N 5.065666 5.733993 2.870824 4.955347 5.603778 20 N 6.772159 7.953442 5.203501 5.319861 7.326600 21 N 4.515140 6.302817 4.562173 8.387396 8.898165 22 C 4.552117 3.752258 2.419666 5.716949 3.108959 23 C 2.476627 2.881882 1.419309 7.552601 6.405850 24 C 3.653446 2.459387 1.440069 6.741073 4.439665 25 C 1.400501 2.382247 2.346020 8.092479 6.303369 26 C 2.451005 1.413383 2.399630 8.077177 5.536022 27 C 4.271678 5.369075 2.855951 6.310823 6.688246 28 C 6.267210 7.780041 5.293366 6.683120 8.292161 29 C 4.941017 6.461745 4.183913 7.071260 7.939322 30 C 6.265090 7.091062 4.226144 4.424698 6.081884 31 C 3.451330 5.078920 3.653261 8.476360 8.397135 32 H 8.565695 8.242141 5.233442 3.108842 5.789720 33 H 7.926113 7.823348 5.682255 2.832304 2.867366 34 H 10.152499 8.863805 6.577740 5.675510 6.733550 35 H 12.536258 11.738400 9.017386 4.768844 7.823609 36 H 0.969898 3.658173 4.064444 9.540585 8.070582 37 H 3.605962 0.969576 3.663795 9.413297 6.432632 38 H 5.074306 5.265076 2.298609 4.565977 4.738396 39 H 5.139247 3.994116 3.369082 6.146417 2.674367 40 H 4.228187 4.090728 2.769994 5.789092 3.551668 41 H 2.617509 2.677857 2.089833 8.418378 7.192948 42 H 4.416584 2.557206 2.055261 7.032944 4.507054 43 H 2.076508 3.318765 2.683055 7.528962 5.903438 44 H 2.903262 2.086986 3.306708 8.297759 5.327185 45 H 6.989194 7.554499 4.652422 3.370947 5.484390 46 H 3.204454 4.873708 4.094111 9.442288 9.054136 16 17 18 19 20 16 O 0.000000 17 O 8.041846 0.000000 18 N 7.457454 4.605793 0.000000 19 N 5.810634 4.073812 2.497626 0.000000 20 N 6.304820 2.306159 4.103279 2.379619 0.000000 21 N 8.409562 3.056808 2.257553 3.569795 3.768587 22 C 7.203320 7.642202 4.256234 3.728516 5.949306 23 C 7.739199 6.010551 1.445086 3.196840 5.246753 24 C 7.430914 7.619080 3.529234 3.874453 6.234135 25 C 8.904771 6.670959 2.523126 3.951186 5.919743 26 C 8.908332 7.966635 3.693205 4.697686 6.912836 27 C 6.730871 3.605020 1.379255 1.370725 2.740489 28 C 7.226622 1.217459 3.612493 2.857460 1.430890 29 C 7.378380 2.385009 2.221062 2.413896 2.425776 30 C 5.612114 3.470737 3.663682 1.375953 1.288837 31 C 8.407147 4.267339 1.395383 3.548256 4.499963 32 H 1.894693 6.508274 5.873826 3.984490 4.584762 33 H 6.480369 7.652171 6.680325 4.564180 5.441742 34 H 2.690535 9.819276 7.957560 6.862778 8.093757 35 H 2.731104 10.320848 10.008359 8.128829 8.452843 36 H 10.353527 6.494382 3.102239 4.973194 6.387223 37 H 9.782344 9.672170 5.157654 6.381689 8.670561 38 H 5.440985 5.076879 2.814000 1.012605 3.275405 39 H 7.831405 8.691202 5.288807 4.793470 6.957526 40 H 7.663109 7.067695 4.036300 3.418815 5.448143 41 H 8.168443 6.631702 2.072497 4.128943 6.086524 42 H 7.347843 8.468577 4.305157 4.661999 7.041412 43 H 8.799448 6.191625 2.673022 3.496244 5.314449 44 H 9.561052 8.547105 4.550121 5.282577 7.420404 45 H 5.118439 4.361558 4.549046 2.072122 2.058327 46 H 9.207614 5.186304 2.154894 4.541504 5.578029 21 22 23 24 25 21 N 0.000000 22 C 6.317538 0.000000 23 C 3.623984 3.414084 0.000000 24 C 5.759755 1.524268 2.340526 0.000000 25 C 4.357781 3.214111 1.544135 2.378169 0.000000 26 C 5.761804 2.556769 2.369530 1.553403 1.537990 27 C 2.264758 4.326785 2.552841 4.049407 3.427943 28 C 2.580632 6.448230 4.965519 6.445642 5.667381 29 C 1.383395 5.662336 3.631546 5.387772 4.407981 30 C 4.073403 4.774778 4.542383 5.159832 5.218823 31 C 1.304594 5.592250 2.519289 4.801840 3.329564 32 H 6.856463 5.694316 6.235629 6.025883 7.301586 33 H 7.967815 4.109432 6.640398 5.504337 6.638255 34 H 9.400130 7.045853 7.781540 7.026132 8.918515 35 H 11.002174 9.013857 10.194667 9.506911 11.214243 36 H 3.960066 5.052787 2.830761 4.312482 1.936405 37 H 7.227336 3.906386 3.718324 2.743647 3.236539 38 H 4.353170 2.919606 3.054639 3.151060 3.801030 39 H 7.364633 1.094492 4.327351 2.174181 3.917729 40 H 5.886650 1.096193 3.416930 2.167264 2.949199 41 H 3.965114 4.218953 1.097596 2.893356 2.159987 42 H 6.562466 2.159242 3.061647 1.095120 3.282633 43 H 4.289653 2.984848 2.157546 2.693768 1.100663 44 H 6.508994 2.637817 3.348123 2.217413 2.201200 45 H 5.156494 4.760086 5.226230 5.401522 5.832651 46 H 2.130300 6.109391 2.789705 5.120457 3.457383 26 27 28 29 30 26 C 0.000000 27 C 4.513700 0.000000 28 C 6.881305 2.469362 0.000000 29 C 5.683248 1.383515 1.464618 0.000000 30 C 6.002004 2.323466 2.374302 2.706891 0.000000 31 C 4.685067 2.194634 3.573798 2.134824 4.443365 32 H 7.441149 5.018962 5.583969 5.724961 3.765827 33 H 6.524454 5.836991 6.641092 6.761214 4.407687 34 H 8.524602 7.653003 8.851986 8.587199 7.164317 35 H 11.041722 9.212107 9.561924 9.877489 7.765789 36 H 3.262819 4.051271 5.755052 4.480200 6.047083 37 H 1.955169 6.159017 8.597330 7.316856 7.726937 38 H 4.219432 2.092342 3.861756 3.330929 2.092611 39 H 2.930234 5.412748 7.504248 6.737482 5.769117 40 H 2.714392 3.973272 5.916426 5.201069 4.369511 41 H 2.738253 3.360189 5.667571 4.261220 5.454311 42 H 2.196904 4.880132 7.288447 6.225462 5.925491 43 H 2.155712 3.154332 5.182530 4.102282 4.624718 44 H 1.098648 5.224902 7.472437 6.367892 6.492932 45 H 6.403375 3.283937 3.365817 3.795066 1.089411 46 H 4.760137 3.222310 4.601195 3.191559 5.507563 31 32 33 34 35 31 C 0.000000 32 H 6.883889 0.000000 33 H 7.888112 4.991457 0.000000 34 H 9.027271 3.729196 7.387305 0.000000 35 H 11.029963 4.194645 7.418282 3.833390 0.000000 36 H 3.072524 8.698174 8.045219 10.584446 12.771702 37 H 6.011024 8.574354 8.009136 8.871015 11.839230 38 H 4.080232 3.655983 4.103403 6.193772 7.689378 39 H 6.597762 6.438504 4.323386 7.444215 9.416130 40 H 5.284309 5.996185 3.873352 7.829428 9.503049 41 H 2.710463 6.827632 7.645445 7.977333 10.682548 42 H 5.547146 6.166548 6.019010 6.551387 9.336066 43 H 3.530020 7.078207 5.885057 9.068691 11.019987 44 H 5.515147 8.052325 6.418552 9.189723 11.544918 45 H 5.457519 3.266698 3.573596 6.776311 7.018655 46 H 1.081591 7.766191 8.777479 9.611847 11.859842 36 37 38 39 40 36 H 0.000000 37 H 4.567875 0.000000 38 H 5.169510 5.799154 0.000000 39 H 5.722975 3.901064 3.968256 0.000000 40 H 4.561497 4.404902 2.837902 1.782790 0.000000 41 H 3.088544 3.523277 3.980231 5.027964 4.373921 42 H 5.171717 2.521768 3.843759 2.453578 3.068093 43 H 2.213250 4.062852 3.438756 3.731153 2.366847 44 H 3.647220 2.301188 4.794086 2.676353 2.632230 45 H 6.851315 8.089407 2.356840 5.647984 4.424310 46 H 2.873101 5.821911 4.962954 7.042900 5.866655 41 42 43 44 45 41 H 0.000000 42 H 3.309117 0.000000 43 H 3.049490 3.751869 0.000000 44 H 3.801952 2.813201 2.434464 0.000000 45 H 6.166337 6.087377 5.192178 6.801276 0.000000 46 H 2.593219 5.775271 3.906604 5.614995 6.503630 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.027122 0.157274 0.805270 2 15 0 -1.189817 -2.018205 1.544291 3 15 0 -4.738681 0.593908 -1.516099 4 8 0 -2.428476 -1.346954 0.735177 5 8 0 -4.404659 -0.055732 -0.067015 6 8 0 -0.012023 -1.773928 0.475201 7 8 0 -2.011151 0.936024 -0.149680 8 8 0 -0.783919 -0.939643 2.658026 9 8 0 -6.326154 0.708811 -1.481605 10 8 0 -4.490766 -0.625247 -2.517155 11 8 0 5.517610 -1.481646 -0.467538 12 8 0 4.016680 -3.356922 -1.705913 13 8 0 2.001772 -1.061826 -1.139099 14 8 0 -3.287696 0.676102 2.153898 15 8 0 -1.440277 -3.402015 1.971950 16 8 0 -3.985198 1.848980 -1.778994 17 8 0 2.882421 4.952674 1.027103 18 7 0 3.354733 0.821093 -0.952868 19 7 0 1.338368 1.225014 0.464613 20 7 0 1.221567 3.401541 1.419428 21 7 0 4.292991 2.858258 -0.695624 22 6 0 1.222228 -2.497276 0.646000 23 6 0 3.338236 -0.594943 -1.240693 24 6 0 1.992957 -2.422253 -0.666913 25 6 0 4.133908 -1.473902 -0.251406 26 6 0 3.479504 -2.842610 -0.504007 27 6 0 2.532153 1.554089 -0.123156 28 6 0 2.455034 3.829226 0.833688 29 6 0 3.107557 2.804611 0.015467 30 6 0 0.749956 2.220454 1.210345 31 6 0 4.404387 1.687544 -1.260411 32 1 0 -2.454924 1.643141 -0.680925 33 1 0 -1.354899 -0.942957 3.444203 34 1 0 -4.141517 -0.316137 -3.368589 35 1 0 -6.624196 1.566085 -1.135111 36 1 0 5.896142 -0.701619 -0.032826 37 1 0 3.663994 -4.248482 -1.850178 38 1 0 0.846097 0.369290 0.239279 39 1 0 1.017257 -3.535426 0.925543 40 1 0 1.788621 -2.016912 1.452280 41 1 0 3.744934 -0.748728 -2.248495 42 1 0 1.495395 -3.032683 -1.427897 43 1 0 3.883824 -1.152064 0.771011 44 1 0 3.628079 -3.533825 0.336930 45 1 0 -0.197727 1.930818 1.662922 46 1 0 5.208765 1.364456 -1.907274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1656474 0.0782989 0.0651884 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4172.4900855972 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49539309 A.U. after 13 cycles Convg = 0.5469D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004004627 RMS 0.001087634 Step number 18 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.27D-01 RLast= 3.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00236 0.00514 0.00673 0.01080 0.01156 Eigenvalues --- 0.01328 0.01392 0.01792 0.02149 0.02260 Eigenvalues --- 0.02317 0.02413 0.02491 0.02574 0.02613 Eigenvalues --- 0.02725 0.02884 0.02978 0.03115 0.03201 Eigenvalues --- 0.03789 0.04354 0.04569 0.05200 0.05292 Eigenvalues --- 0.05377 0.05403 0.05442 0.05464 0.05519 Eigenvalues --- 0.05551 0.05628 0.05725 0.05839 0.05913 Eigenvalues --- 0.05961 0.06835 0.07175 0.07577 0.08305 Eigenvalues --- 0.09531 0.10277 0.11668 0.12871 0.13594 Eigenvalues --- 0.13744 0.13924 0.14047 0.14816 0.14914 Eigenvalues --- 0.14952 0.15209 0.15750 0.15930 0.15997 Eigenvalues --- 0.16001 0.16001 0.16014 0.16020 0.16046 Eigenvalues --- 0.16163 0.16296 0.17201 0.17287 0.18164 Eigenvalues --- 0.19965 0.20471 0.21228 0.21571 0.21735 Eigenvalues --- 0.21876 0.22070 0.22443 0.23104 0.23476 Eigenvalues --- 0.23777 0.24133 0.24405 0.24930 0.25006 Eigenvalues --- 0.25128 0.25308 0.26059 0.27300 0.28098 Eigenvalues --- 0.28134 0.29023 0.33911 0.34047 0.34224 Eigenvalues --- 0.34257 0.34283 0.34366 0.36861 0.38126 Eigenvalues --- 0.39172 0.40028 0.41507 0.41701 0.43124 Eigenvalues --- 0.44259 0.45992 0.49258 0.50151 0.51102 Eigenvalues --- 0.51499 0.51658 0.54466 0.55765 0.56931 Eigenvalues --- 0.58759 0.60121 0.61423 0.64146 0.67234 Eigenvalues --- 0.76851 0.77018 0.77236 0.79664 0.84424 Eigenvalues --- 0.90206 0.93280 0.94734 0.95310 0.95452 Eigenvalues --- 0.97290 0.97588 0.98373 0.99848 0.99878 Eigenvalues --- 1.00410 1.033941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67444 0.23915 -0.18788 0.24755 -0.39011 DIIS coeff's: 0.29444 -0.20876 0.65832 -0.38568 -0.11279 DIIS coeff's: 0.17132 Cosine: 0.178 > 0.000 Length: 3.265 GDIIS step was calculated using 11 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.07780088 RMS(Int)= 0.00146127 Iteration 2 RMS(Cart)= 0.00291610 RMS(Int)= 0.00025681 Iteration 3 RMS(Cart)= 0.00000891 RMS(Int)= 0.00025679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06228 0.00086 0.00141 0.00005 0.00146 3.06374 R2 3.10736 -0.00340 -0.00530 0.00328 -0.00203 3.10533 R3 3.01799 -0.00177 0.00551 -0.00607 -0.00056 3.01743 R4 2.77467 0.00129 0.00062 0.00081 0.00143 2.77610 R5 3.07016 0.00289 0.00515 -0.00328 0.00188 3.07204 R6 3.04112 -0.00019 0.00005 0.00050 0.00055 3.04167 R7 3.02855 0.00383 0.00802 0.00012 0.00814 3.03669 R8 2.77767 0.00070 -0.00010 0.00054 0.00044 2.77811 R9 3.06663 0.00004 0.00782 -0.00523 0.00259 3.06922 R10 3.00844 0.00278 0.00770 -0.00090 0.00680 3.01524 R11 3.01760 -0.00075 0.00396 -0.00242 0.00154 3.01914 R12 2.81059 -0.00087 -0.00378 0.00117 -0.00262 2.80797 R13 2.72264 0.00349 0.00284 0.00197 0.00481 2.72744 R14 1.86994 0.00058 -0.00319 0.00304 -0.00015 1.86980 R15 1.83615 0.00191 0.00235 0.00055 0.00290 1.83905 R16 1.83586 0.00136 0.00246 -0.00030 0.00216 1.83802 R17 1.83456 0.00167 0.00247 0.00028 0.00275 1.83730 R18 2.64656 0.00141 -0.00174 0.00379 0.00206 2.64862 R19 1.83284 0.00011 -0.00008 0.00039 0.00030 1.83315 R20 2.67091 -0.00005 -0.00148 0.00194 0.00046 2.67137 R21 1.83223 -0.00008 -0.00035 0.00006 -0.00029 1.83194 R22 2.68211 0.00143 0.00308 -0.00107 0.00191 2.68402 R23 2.72134 0.00257 0.00264 0.00277 0.00591 2.72725 R24 2.30066 0.00089 -0.00053 0.00063 0.00009 2.30076 R25 2.73082 0.00217 -0.00002 0.00182 0.00180 2.73261 R26 2.60641 -0.00223 0.00117 -0.00531 -0.00416 2.60225 R27 2.63689 0.00075 0.00241 -0.00052 0.00188 2.63878 R28 2.59029 -0.00082 0.00099 -0.00150 -0.00053 2.58976 R29 2.60017 0.00369 0.00434 0.00204 0.00635 2.60652 R30 1.91355 0.00141 0.00136 0.00140 0.00276 1.91630 R31 2.70399 -0.00059 0.00275 -0.00097 0.00180 2.70579 R32 2.43555 0.00024 -0.00053 0.00040 -0.00014 2.43541 R33 2.61424 0.00041 0.00162 0.00027 0.00191 2.61614 R34 2.46533 -0.00047 -0.00226 0.00208 -0.00016 2.46516 R35 2.88045 0.00129 -0.00072 0.00271 0.00199 2.88244 R36 2.06829 0.00006 0.00075 -0.00045 0.00030 2.06859 R37 2.07150 0.00021 -0.00070 0.00043 -0.00027 2.07123 R38 2.91799 -0.00050 -0.00110 0.00034 -0.00131 2.91668 R39 2.07416 -0.00034 0.00016 -0.00068 -0.00052 2.07363 R40 2.93551 -0.00143 0.00352 -0.00696 -0.00303 2.93248 R41 2.06948 0.00047 0.00056 0.00051 0.00107 2.07055 R42 2.90638 -0.00165 -0.00067 -0.00267 -0.00358 2.90280 R43 2.07995 -0.00014 0.00035 -0.00032 0.00003 2.07998 R44 2.07614 0.00027 -0.00012 0.00085 0.00073 2.07687 R45 2.61446 0.00018 -0.00011 -0.00146 -0.00156 2.61290 R46 2.76773 0.00101 0.00229 -0.00026 0.00206 2.76978 R47 2.05869 -0.00084 0.00229 -0.00331 -0.00102 2.05767 R48 2.04391 0.00075 0.00167 0.00035 0.00201 2.04593 A1 1.73786 0.00083 0.00657 -0.00391 0.00270 1.74056 A2 1.76375 0.00244 0.00040 0.01135 0.01176 1.77551 A3 2.01894 -0.00175 0.00082 -0.00642 -0.00565 2.01329 A4 1.85345 -0.00400 -0.00212 -0.00800 -0.01008 1.84337 A5 1.96529 0.00084 -0.00326 0.00408 0.00085 1.96614 A6 2.08267 0.00145 -0.00108 0.00204 0.00098 2.08365 A7 1.73597 0.00111 0.00639 -0.00270 0.00368 1.73965 A8 1.83499 0.00080 0.00108 -0.00768 -0.00650 1.82849 A9 1.98664 -0.00165 -0.01096 0.00738 -0.00357 1.98307 A10 1.74584 0.00039 0.00288 0.00122 0.00414 1.74998 A11 2.04980 0.00000 0.00192 0.00272 0.00457 2.05437 A12 2.06525 -0.00020 0.00058 -0.00242 -0.00171 2.06354 A13 1.78728 0.00160 -0.00645 0.01150 0.00514 1.79241 A14 1.79487 -0.00099 -0.00435 -0.00562 -0.00987 1.78499 A15 1.97293 -0.00128 0.00244 -0.00226 0.00012 1.97305 A16 1.79620 -0.00072 -0.00395 0.00032 -0.00350 1.79270 A17 2.03543 0.00064 0.00322 0.00093 0.00414 2.03957 A18 2.04295 0.00073 0.00628 -0.00366 0.00260 2.04555 A19 2.27003 0.00036 0.02167 -0.02066 0.00101 2.27104 A20 2.20716 -0.00079 0.01839 0.00479 0.02317 2.23033 A21 2.06236 0.00161 0.00708 0.00741 0.01449 2.07685 A22 1.96511 0.00076 0.00146 0.00213 0.00359 1.96870 A23 1.99452 -0.00049 -0.00383 -0.00172 -0.00555 1.98897 A24 1.95771 -0.00007 -0.00050 0.00038 -0.00012 1.95759 A25 1.94182 0.00024 0.00135 0.00148 0.00283 1.94465 A26 1.88808 -0.00036 0.00047 -0.00246 -0.00199 1.88609 A27 1.89958 -0.00074 0.00087 -0.00478 -0.00391 1.89567 A28 1.91771 -0.00041 -0.00639 0.00128 -0.00257 1.91514 A29 2.25721 0.00117 0.00540 -0.00290 0.00254 2.25975 A30 2.18114 -0.00188 -0.00398 0.00128 -0.00267 2.17847 A31 1.82473 0.00064 -0.00002 0.00178 0.00185 1.82658 A32 2.01657 -0.00060 -0.00090 -0.00252 -0.00332 2.01325 A33 2.13040 -0.00023 -0.00406 0.00168 -0.00223 2.12817 A34 2.12243 0.00083 0.00304 -0.00082 0.00239 2.12483 A35 2.12108 0.00012 0.00079 -0.00028 0.00055 2.12164 A36 1.83475 -0.00006 0.00029 0.00021 0.00063 1.83538 A37 1.88215 0.00084 -0.00296 0.00247 -0.00044 1.88171 A38 1.92417 -0.00164 -0.00492 -0.00591 -0.01085 1.91332 A39 1.88580 0.00105 0.00830 0.00162 0.00996 1.89576 A40 1.94054 -0.00138 -0.00484 -0.00518 -0.00999 1.93054 A41 1.92913 0.00107 0.00411 0.00562 0.00983 1.93895 A42 1.90134 0.00011 0.00023 0.00152 0.00176 1.90310 A43 1.89529 0.00278 0.00891 -0.00355 0.00524 1.90054 A44 1.82565 0.00008 -0.00227 0.00157 -0.00006 1.82559 A45 1.94824 -0.00111 -0.00045 0.00182 0.00119 1.94942 A46 2.00898 -0.00267 -0.00390 -0.00038 -0.00466 2.00432 A47 1.89225 -0.00039 -0.00259 -0.00366 -0.00611 1.88614 A48 1.89397 0.00127 0.00027 0.00451 0.00476 1.89872 A49 1.90924 0.00063 0.00155 0.00332 0.00448 1.91372 A50 1.85893 -0.00115 0.00059 -0.00176 0.00019 1.85912 A51 1.87708 0.00093 0.00170 0.00123 0.00253 1.87960 A52 1.96084 0.00137 0.00208 0.00803 0.00938 1.97022 A53 1.91916 -0.00126 0.00096 -0.00948 -0.00811 1.91105 A54 1.93566 -0.00049 -0.00696 -0.00119 -0.00825 1.92742 A55 1.99696 0.00020 0.00262 -0.00035 0.00199 1.99895 A56 1.97156 -0.00047 -0.00148 -0.00169 -0.00327 1.96829 A57 1.94922 0.00010 0.00129 0.00052 0.00189 1.95111 A58 1.75391 -0.00005 0.00038 0.00039 0.00121 1.75513 A59 1.88768 -0.00005 -0.00296 0.00085 -0.00212 1.88556 A60 1.89242 0.00027 -0.00008 0.00035 0.00012 1.89254 A61 1.95303 -0.00032 -0.00181 0.00114 -0.00083 1.95220 A62 1.87736 -0.00101 -0.00076 0.00069 -0.00024 1.87713 A63 1.95041 0.00038 -0.00187 0.00018 -0.00149 1.94892 A64 1.75543 0.00190 0.00516 0.00400 0.01015 1.76558 A65 1.96052 -0.00059 -0.00019 -0.00193 -0.00250 1.95802 A66 1.95697 -0.00028 0.00010 -0.00374 -0.00408 1.95288 A67 2.27809 -0.00043 0.00019 -0.00425 -0.00408 2.27401 A68 1.86773 0.00009 -0.00070 0.00137 0.00073 1.86846 A69 2.13678 0.00036 0.00056 0.00290 0.00344 2.14022 A70 2.10993 0.00034 0.00046 0.00102 0.00137 2.11130 A71 2.18696 -0.00038 0.00086 -0.00128 -0.00052 2.18644 A72 1.98629 0.00004 -0.00134 0.00026 -0.00108 1.98521 A73 1.91764 -0.00013 0.00042 -0.00102 -0.00057 1.91708 A74 2.26764 -0.00016 -0.00128 0.00197 0.00061 2.26825 A75 2.09788 0.00029 0.00084 -0.00088 -0.00005 2.09782 A76 2.20733 -0.00021 -0.00017 0.00056 0.00036 2.20769 A77 1.98758 -0.00031 -0.00132 -0.00225 -0.00357 1.98401 A78 2.08812 0.00053 0.00152 0.00180 0.00332 2.09145 A79 1.97967 -0.00052 -0.00015 -0.00235 -0.00244 1.97722 A80 2.10106 0.00029 -0.00116 0.00168 0.00050 2.10156 A81 2.20245 0.00023 0.00117 0.00074 0.00188 2.20433 D1 -2.96053 -0.00147 -0.05651 0.01073 -0.04578 -3.00631 D2 1.42493 0.00191 -0.05622 0.01737 -0.03883 1.38610 D3 -0.85041 -0.00074 -0.05566 0.00997 -0.04571 -0.89613 D4 -1.97266 -0.00203 0.15339 -0.06782 0.08560 -1.88705 D5 -0.14765 -0.00013 0.15558 -0.05902 0.09656 -0.05109 D6 2.16194 -0.00087 0.15007 -0.05978 0.09024 2.25218 D7 2.51148 -0.00087 0.06359 -0.03706 0.02648 2.53796 D8 0.70533 -0.00153 0.05693 -0.03460 0.02235 0.72768 D9 -1.53706 -0.00010 0.06425 -0.03442 0.02985 -1.50720 D10 -1.64023 -0.00134 0.11472 -0.07258 0.04223 -1.59800 D11 0.16058 -0.00039 0.12010 -0.07394 0.04624 0.20683 D12 2.44803 -0.00122 0.11425 -0.07795 0.03612 2.48415 D13 -2.88898 0.00184 -0.09131 0.01285 -0.07847 -2.96745 D14 1.52047 0.00066 -0.09475 0.02121 -0.07353 1.44694 D15 -0.73817 0.00060 -0.09932 0.02158 -0.07775 -0.81591 D16 1.39831 -0.00197 -0.05322 -0.00232 -0.05550 1.34281 D17 -3.09142 -0.00047 -0.04521 -0.00666 -0.05187 3.13989 D18 -0.84283 -0.00028 -0.03982 -0.00367 -0.04352 -0.88636 D19 -2.63509 -0.00057 -0.10883 0.07980 -0.02913 -2.66422 D20 1.78847 0.00000 -0.10175 0.07765 -0.02399 1.76448 D21 -0.43062 0.00058 -0.10791 0.08755 -0.02037 -0.45099 D22 1.58945 -0.00029 -0.04932 0.01026 -0.03898 1.55047 D23 -2.83514 -0.00108 -0.05679 0.00785 -0.04902 -2.88415 D24 -0.57391 -0.00026 -0.04947 0.00393 -0.04556 -0.61947 D25 -2.55352 0.00080 -0.05831 0.02451 -0.03387 -2.58738 D26 1.87688 -0.00040 -0.04921 0.01383 -0.03534 1.84154 D27 -0.37973 -0.00116 -0.05467 0.01493 -0.03973 -0.41946 D28 2.85570 -0.00135 0.05721 -0.02222 0.03503 2.89073 D29 0.73415 0.00080 0.06775 -0.01386 0.05392 0.78806 D30 -1.34190 0.00097 0.06546 -0.01327 0.05212 -1.28977 D31 1.45669 0.00002 -0.02279 -0.00394 -0.02688 1.42981 D32 -2.83375 -0.00024 -0.02158 -0.00483 -0.02625 -2.86000 D33 -0.69500 -0.00015 -0.02185 -0.00524 -0.02710 -0.72210 D34 -1.29952 0.00074 -0.00212 0.00339 0.00176 -1.29776 D35 3.07148 -0.00081 -0.00694 -0.00224 -0.00969 3.06180 D36 0.91636 -0.00001 -0.00532 0.00186 -0.00345 0.91291 D37 -2.57501 0.00174 -0.03456 0.01248 -0.02234 -2.59735 D38 -0.42157 0.00011 -0.03594 0.01103 -0.02508 -0.44666 D39 1.62306 0.00111 -0.03701 0.01818 -0.01889 1.60417 D40 2.09120 0.00172 0.05013 0.00191 0.05222 2.14342 D41 -0.03201 0.00041 0.04631 -0.00856 0.03823 0.00622 D42 -2.10810 0.00110 0.05329 -0.00688 0.04647 -2.06163 D43 0.53183 0.00092 0.00221 -0.00025 0.00219 0.53402 D44 -1.50724 0.00053 0.00118 0.00047 0.00150 -1.50574 D45 2.65164 0.00100 0.00546 -0.00235 0.00308 2.65472 D46 -2.85782 0.00060 0.01189 0.00096 0.01305 -2.84478 D47 1.38628 0.00020 0.01086 0.00168 0.01236 1.39864 D48 -0.73802 0.00067 0.01513 -0.00114 0.01393 -0.72408 D49 -0.23662 0.00000 0.00309 0.00591 0.00902 -0.22760 D50 2.94190 -0.00065 0.00081 0.00532 0.00616 2.94806 D51 3.11437 0.00059 -0.00443 0.00480 0.00038 3.11474 D52 0.00970 -0.00006 -0.00671 0.00421 -0.00247 0.00723 D53 -2.94030 -0.00045 -0.00886 -0.00521 -0.01408 -2.95438 D54 0.19720 0.00030 -0.00943 0.01152 0.00210 0.19930 D55 0.00380 -0.00055 -0.00037 -0.00483 -0.00519 -0.00140 D56 3.14129 0.00020 -0.00093 0.01191 0.01099 -3.13090 D57 -3.10546 -0.00063 -0.00140 0.00158 0.00018 -3.10528 D58 -0.00570 0.00009 0.00115 0.00218 0.00334 -0.00237 D59 -0.13895 -0.00056 -0.00939 -0.00892 -0.01835 -0.15731 D60 2.96080 0.00017 -0.00684 -0.00832 -0.01520 2.94560 D61 -0.02134 0.00014 -0.00314 0.00001 -0.00311 -0.02445 D62 3.13928 -0.00020 -0.00658 -0.00674 -0.01329 3.12599 D63 -2.98872 0.00018 0.00575 0.01018 0.01590 -2.97283 D64 0.17190 -0.00017 0.00230 0.00343 0.00571 0.17761 D65 3.12733 0.00004 -0.00432 0.01467 0.01036 3.13768 D66 -0.01428 -0.00005 0.00609 -0.01758 -0.01150 -0.02578 D67 0.03185 -0.00016 -0.00083 0.00866 0.00785 0.03970 D68 -3.12976 0.00019 0.00280 0.01572 0.01853 -3.11123 D69 0.02141 -0.00093 -0.01140 -0.00041 -0.01180 0.00961 D70 -3.12759 -0.00056 -0.00578 0.01057 0.00484 -3.12275 D71 -0.01546 0.00091 0.00719 0.00328 0.01047 -0.00500 D72 3.13051 0.00011 0.00774 -0.01462 -0.00685 3.12366 D73 0.82448 0.00275 0.04440 -0.00197 0.04186 0.86634 D74 2.88505 0.00258 0.04750 0.00298 0.05095 2.93600 D75 -1.23324 0.00199 0.04070 0.00015 0.04093 -1.19232 D76 2.93583 0.00043 0.03368 -0.01081 0.02232 2.95815 D77 -1.28679 0.00026 0.03678 -0.00587 0.03141 -1.25537 D78 0.87811 -0.00033 0.02998 -0.00869 0.02138 0.89949 D79 -1.23341 0.00038 0.03355 -0.00855 0.02444 -1.20898 D80 0.82715 0.00020 0.03665 -0.00361 0.03353 0.86069 D81 2.99205 -0.00039 0.02985 -0.00643 0.02350 3.01555 D82 2.81776 -0.00103 0.01064 -0.01152 -0.00081 2.81695 D83 0.70035 -0.00053 0.01088 -0.00957 0.00137 0.70172 D84 -1.28094 -0.00079 0.01185 -0.01042 0.00144 -1.27950 D85 -1.38722 0.00097 0.01810 -0.01506 0.00303 -1.38419 D86 2.77855 0.00147 0.01834 -0.01311 0.00521 2.78376 D87 0.79727 0.00121 0.01930 -0.01396 0.00528 0.80255 D88 0.73615 -0.00041 0.01227 -0.01666 -0.00448 0.73167 D89 -1.38126 0.00010 0.01251 -0.01471 -0.00230 -1.38356 D90 2.92064 -0.00017 0.01347 -0.01555 -0.00223 2.91841 D91 -1.52200 -0.00009 -0.03887 -0.00004 -0.03901 -1.56101 D92 0.46683 -0.00037 -0.03773 0.00328 -0.03427 0.43255 D93 2.55077 0.00014 -0.03471 0.00035 -0.03432 2.51646 D94 2.67110 -0.00091 -0.04246 -0.00760 -0.05012 2.62097 D95 -1.62326 -0.00119 -0.04132 -0.00429 -0.04539 -1.66865 D96 0.46069 -0.00068 -0.03830 -0.00722 -0.04543 0.41526 D97 0.51539 0.00010 -0.04012 -0.00021 -0.04020 0.47519 D98 2.50422 -0.00018 -0.03898 0.00311 -0.03546 2.46876 D99 -1.69502 0.00033 -0.03596 0.00018 -0.03551 -1.73052 D100 -0.77607 0.00008 0.01352 0.00699 0.02054 -0.75553 D101 -2.82162 -0.00005 0.01345 0.00366 0.01694 -2.80468 D102 1.37504 -0.00032 0.01069 0.00528 0.01588 1.39093 D103 1.35930 0.00006 0.01614 0.00599 0.02206 1.38136 D104 -0.68625 -0.00007 0.01607 0.00266 0.01846 -0.66779 D105 -2.77277 -0.00034 0.01331 0.00429 0.01740 -2.75538 D106 -2.94622 0.00007 0.01295 0.00723 0.02029 -2.92593 D107 1.29141 -0.00005 0.01288 0.00390 0.01669 1.30810 D108 -0.79511 -0.00033 0.01012 0.00553 0.01563 -0.77948 D109 -0.01955 0.00061 0.01142 -0.00253 0.00889 -0.01066 D110 3.12861 0.00029 0.00638 -0.01228 -0.00588 3.12274 D111 -3.12789 0.00005 0.00939 -0.00287 0.00649 -3.12140 D112 0.02028 -0.00027 0.00435 -0.01263 -0.00827 0.01201 D113 -0.00223 -0.00024 -0.00291 -0.02645 -0.02937 -0.03161 D114 3.13130 0.00015 0.00322 -0.01450 -0.01126 3.12004 D115 3.13938 -0.00015 -0.01383 0.00746 -0.00642 3.13296 D116 -0.01027 0.00024 -0.00770 0.01941 0.01169 0.00142 Item Value Threshold Converged? Maximum Force 0.004005 0.002500 NO RMS Force 0.001088 0.001667 YES Maximum Displacement 0.365162 0.010000 NO RMS Displacement 0.078611 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.944154 0.000000 3 P 2.934111 5.329724 0.000000 4 O 1.621263 1.625654 3.736138 0.000000 5 O 1.643270 4.103695 1.624162 2.495809 0.000000 6 O 3.579173 1.609585 5.577038 2.472443 4.729211 7 O 1.596755 3.498057 3.079686 2.496124 2.581223 8 O 3.109141 1.606947 5.946941 2.560572 4.620720 9 O 4.073253 6.551341 1.595597 4.925757 2.514576 10 O 3.705266 5.316889 1.597661 3.841010 2.508698 11 O 8.795283 7.096781 10.439213 8.098861 10.026766 12 O 8.231221 6.281248 9.503304 7.193482 9.170084 13 O 5.488706 4.301607 6.856307 4.845487 6.537832 14 O 1.469047 3.481676 3.993087 2.612714 2.591884 15 O 4.076634 1.470115 6.206794 2.592144 4.933120 16 O 3.268307 5.772771 1.485914 4.325580 2.595276 17 O 7.747734 8.287756 9.238046 8.422859 9.002479 18 N 6.669844 6.010975 8.063852 6.486672 7.855052 19 N 4.586824 4.408914 6.472654 4.719694 5.974592 20 N 5.529946 6.135277 7.342731 6.220523 6.885822 21 N 8.004207 7.815983 9.328422 8.175356 9.213182 22 C 4.989397 2.631737 6.986376 3.849078 6.168699 23 C 6.709815 5.557695 8.077355 6.188186 7.821890 24 C 5.803354 3.910078 7.337772 4.786406 6.832364 25 C 7.417894 5.715586 9.127446 6.697807 8.654203 26 C 7.255586 5.185315 8.875736 6.245813 8.358522 27 C 5.866076 5.564511 7.471898 5.937346 7.158023 28 C 6.719452 7.118513 8.310491 7.288692 8.017421 29 C 6.810588 6.800282 8.320405 7.099003 8.087031 30 C 4.459691 4.866828 6.459077 4.991537 5.890595 31 C 7.892276 7.384617 9.157010 7.828885 9.054520 32 H 2.180144 4.465892 2.697161 3.327297 2.655075 33 H 3.282268 2.190780 6.176221 2.910205 4.710594 34 H 4.363599 5.881105 2.152298 4.499360 3.325877 35 H 4.335773 7.039516 2.159349 5.430659 2.940051 36 H 9.020585 7.480269 10.748718 8.464795 10.323747 37 H 8.397948 6.298869 9.595605 7.222486 9.241165 38 H 3.964812 3.528514 5.880127 3.859110 5.323103 39 H 5.489502 2.777030 7.455965 4.131926 6.555083 40 H 5.266021 2.978664 7.545854 4.321798 6.631274 41 H 7.443708 6.379785 8.492058 6.903267 8.409545 42 H 5.943592 4.133220 7.118973 4.810402 6.739570 43 H 7.056142 5.312485 9.054801 6.404210 8.425955 44 H 7.592776 5.204831 9.430389 6.472627 8.753160 45 H 3.612763 4.273941 5.857959 4.280455 5.105773 46 H 8.763252 8.110167 9.894762 8.593128 9.862840 6 7 8 9 10 6 O 0.000000 7 O 3.396394 0.000000 8 O 2.468806 3.590222 0.000000 9 O 7.015805 4.522615 7.129117 0.000000 10 O 5.405914 3.806320 6.313465 2.494107 0.000000 11 O 5.684536 7.872395 7.116503 12.025275 10.201501 12 O 4.840017 7.498225 6.902101 11.037565 8.888224 13 O 2.707280 4.514621 4.703218 8.441737 6.605987 14 O 4.417810 2.647571 3.030423 4.788218 4.993908 15 O 2.636735 4.860950 2.641696 7.260875 5.966727 16 O 5.724354 2.719010 6.152290 2.626060 2.632648 17 O 7.523191 6.551007 7.346429 10.512652 10.053480 18 N 4.590403 5.409765 5.858721 9.639290 8.139392 19 N 3.456246 3.469379 3.871016 7.966291 6.905976 20 N 5.587672 4.488368 5.146862 8.627983 8.194115 21 N 6.570172 6.641249 7.331681 10.824163 9.670205 22 C 1.443300 4.725807 3.215248 8.438427 6.710264 23 C 4.003920 5.614136 5.722305 9.672050 7.891553 24 C 2.399313 5.183035 4.557747 8.868257 6.906441 25 C 4.289179 6.555057 5.786182 10.703942 8.914449 26 C 3.792748 6.605764 5.625777 10.414383 8.439941 27 C 4.381297 4.613564 5.128399 8.998226 7.800511 28 C 6.310710 5.509189 6.252113 9.656447 9.041087 29 C 5.717657 5.506998 6.182089 9.785385 8.800842 30 C 4.314706 3.453899 3.980065 7.820195 7.193029 31 C 5.984920 6.550651 7.132071 10.710241 9.286549 32 H 4.330343 0.989453 4.532799 4.078841 3.668446 33 H 3.369872 4.082197 0.973185 7.191290 6.655416 34 H 5.720578 4.132517 6.885560 3.050143 0.972260 35 H 7.530468 4.738945 7.423313 0.972637 3.363130 36 H 6.118779 8.044302 7.302573 12.333074 10.642314 37 H 4.967368 7.802277 7.093343 11.081954 8.851951 38 H 2.475974 2.946296 3.271011 7.406101 6.162597 39 H 2.083900 5.478160 3.590571 8.824369 7.042639 40 H 2.072335 4.985856 2.988507 8.991790 7.463469 41 H 4.781231 6.280760 6.700263 10.081817 8.170571 42 H 2.710492 5.385063 5.100022 8.611345 6.462513 43 H 4.062254 6.294179 5.117302 10.604304 8.996775 44 H 4.046520 7.137356 5.586881 10.926883 9.004536 45 H 4.070304 2.893442 3.271277 7.134568 6.696907 46 H 6.629763 7.418649 7.982546 11.459516 9.893753 11 12 13 14 15 11 O 0.000000 12 O 2.688072 0.000000 13 O 3.606107 3.129261 0.000000 14 O 9.449536 9.164039 6.426274 0.000000 15 O 7.723452 6.605205 5.247102 4.501331 0.000000 16 O 9.992368 9.348122 6.502611 4.258912 6.889485 17 O 7.104951 8.829317 6.462316 7.738115 9.659081 18 N 3.192991 4.308527 2.332034 7.354258 7.142070 19 N 5.052987 5.747530 2.877437 5.015337 5.764671 20 N 6.763286 7.967322 5.212700 5.465747 7.530647 21 N 4.516194 6.307964 4.567086 8.459525 9.054112 22 C 4.595210 3.745707 2.426886 5.695677 3.161068 23 C 2.478507 2.896534 1.420322 7.537473 6.483601 24 C 3.655324 2.457539 1.443196 6.711527 4.488992 25 C 1.401589 2.380671 2.346183 8.094856 6.406942 26 C 2.447632 1.413628 2.400941 8.050135 5.594364 27 C 4.264776 5.382743 2.865767 6.366303 6.840754 28 C 6.263532 7.792432 5.302730 6.810812 8.489916 29 C 4.934699 6.470805 4.191940 7.158801 8.109871 30 C 6.255383 7.107666 4.235522 4.541496 6.274015 31 C 3.450404 5.082332 3.657008 8.516415 8.522959 32 H 8.497947 8.173137 5.145263 3.101183 5.794437 33 H 8.007736 7.818848 5.676005 2.808966 2.879053 34 H 10.086311 8.747724 6.525497 5.707852 6.591149 35 H 12.449337 11.638689 8.908621 4.821002 7.836039 36 H 0.970059 3.643531 4.058154 9.571971 8.205791 37 H 3.590680 0.969421 3.687040 9.370479 6.424382 38 H 5.064780 5.282301 2.300489 4.583809 4.876176 39 H 5.155519 3.953254 3.372838 6.162247 2.750305 40 H 4.318267 4.116997 2.773686 5.729670 3.594894 41 H 2.622644 2.701226 2.091326 8.385262 7.242020 42 H 4.395633 2.536529 2.060224 7.010354 4.541692 43 H 2.078770 3.315827 2.680608 7.553925 6.047239 44 H 2.903590 2.086465 3.299182 8.263886 5.386956 45 H 6.979644 7.571414 4.657397 3.505005 5.680946 46 H 3.213713 4.872953 4.093777 9.467260 9.161301 16 17 18 19 20 16 O 0.000000 17 O 8.124813 0.000000 18 N 7.325028 4.604695 0.000000 19 N 5.808029 4.077410 2.493019 0.000000 20 N 6.425623 2.307935 4.101019 2.382797 0.000000 21 N 8.328223 3.058866 2.256517 3.570565 3.770711 22 C 7.077022 7.732207 4.309779 3.796923 6.034140 23 C 7.558133 6.011457 1.446036 3.192793 5.246578 24 C 7.258064 7.647947 3.541392 3.902058 6.267243 25 C 8.750950 6.668604 2.519586 3.939663 5.914437 26 C 8.731786 7.968143 3.692054 4.694283 6.914378 27 C 6.674441 3.604893 1.377052 1.370444 2.740133 28 C 7.281339 1.217508 3.611411 2.861011 1.431842 29 C 7.354038 2.385724 2.219224 2.415199 2.426633 30 C 5.707952 3.472338 3.661274 1.379313 1.288765 31 C 8.275539 4.269334 1.396380 3.547897 4.501794 32 H 1.939284 6.562626 5.818714 3.987576 4.655710 33 H 6.488542 7.867696 6.768416 4.672775 5.635443 34 H 2.703354 10.014207 7.976564 6.990015 8.308266 35 H 2.749768 10.353851 9.916978 8.134702 8.524532 36 H 10.204921 6.474281 3.081434 4.949709 6.367092 37 H 9.580334 9.682910 5.170382 6.397919 8.687227 38 H 5.397773 5.080481 2.807751 1.014064 3.279825 39 H 7.734100 8.786105 5.328855 4.869342 7.056562 40 H 7.531635 7.152189 4.104639 3.450252 5.502602 41 H 7.941285 6.624705 2.068663 4.124518 6.082090 42 H 7.158113 8.495250 4.304228 4.703148 7.085521 43 H 8.690638 6.190011 2.667764 3.477513 5.305662 44 H 9.397933 8.537932 4.541760 5.263175 7.406999 45 H 5.263659 4.364569 4.544226 2.072275 2.059777 46 H 9.033497 5.190240 2.156976 4.540973 5.580978 21 22 23 24 25 21 N 0.000000 22 C 6.392072 0.000000 23 C 3.624298 3.444429 0.000000 24 C 5.776058 1.525321 2.341809 0.000000 25 C 4.360682 3.259528 1.543441 2.385458 0.000000 26 C 5.763439 2.564310 2.368736 1.551801 1.536096 27 C 2.264457 4.399489 2.553254 4.074450 3.423157 28 C 2.582896 6.537324 4.966983 6.476164 5.667238 29 C 1.384404 5.741726 3.631707 5.411300 4.404931 30 C 4.074965 4.852592 4.541788 5.193781 5.211782 31 C 1.304507 5.651409 2.519261 4.810292 3.329813 32 H 6.832099 5.636422 6.155274 5.953644 7.232144 33 H 8.126480 4.105336 6.682350 5.497569 6.701670 34 H 9.467909 6.947366 7.734543 6.931485 8.862137 35 H 10.926656 8.967367 10.081419 9.427857 11.136934 36 H 3.945399 5.113847 2.819366 4.317753 1.936152 37 H 7.233480 3.878258 3.732022 2.738236 3.232858 38 H 4.351497 2.974870 3.048065 3.177925 3.791358 39 H 7.428107 1.094651 4.340446 2.168052 3.941115 40 H 5.983612 1.096050 3.468882 2.175155 3.030260 41 H 3.953501 4.233033 1.097320 2.885841 2.162708 42 H 6.560317 2.154675 3.046433 1.095685 3.275028 43 H 4.297800 3.056257 2.155365 2.711939 1.100678 44 H 6.506943 2.635700 3.343088 2.214500 2.196907 45 H 5.156974 4.829901 5.222826 5.434825 5.825023 46 H 2.132154 6.158766 2.789487 5.120413 3.463693 26 27 28 29 30 26 C 0.000000 27 C 4.514444 0.000000 28 C 6.885320 2.469568 0.000000 29 C 5.683545 1.382689 1.465706 0.000000 30 C 6.003231 2.323634 2.375450 2.707713 0.000000 31 C 4.683338 2.195255 3.576098 2.136084 4.444799 32 H 7.362943 4.999538 5.622123 5.726095 3.823245 33 H 6.531913 5.959946 6.839655 6.924534 4.564424 34 H 8.425398 7.741757 9.025615 8.703716 7.360499 35 H 10.959723 9.172437 9.580119 9.847124 7.830527 36 H 3.262267 4.029653 5.738695 4.458509 6.026945 37 H 1.952678 6.174542 8.611845 7.327676 7.746645 38 H 4.218076 2.092045 3.864936 3.331279 2.098239 39 H 2.916477 5.481123 7.598398 6.812981 5.863760 40 H 2.747785 4.040962 5.997063 5.283872 4.403052 41 H 2.742447 3.356099 5.661354 4.253858 5.451860 42 H 2.189929 4.903178 7.318398 6.242321 5.976758 43 H 2.154154 3.146445 5.182955 4.099560 4.611521 44 H 1.099033 5.214180 7.465702 6.358746 6.477392 45 H 6.404331 3.282375 3.367525 3.795119 1.088870 46 H 4.759228 3.223569 4.604984 3.194177 5.509519 31 32 33 34 35 31 C 0.000000 32 H 6.836255 0.000000 33 H 8.008324 4.958469 0.000000 34 H 9.048136 3.886760 7.321611 0.000000 35 H 10.927479 4.175941 7.427846 3.838574 0.000000 36 H 3.052707 8.631754 8.163556 10.535252 12.690161 37 H 6.015265 8.506448 7.974514 8.736103 11.743314 38 H 4.077099 3.628285 4.157575 6.285891 7.676267 39 H 6.640244 6.412891 4.340584 7.340299 9.416888 40 H 5.371741 5.903503 3.848474 7.732787 9.431794 41 H 2.699242 6.731619 7.669315 7.894315 10.528161 42 H 5.533478 6.105941 6.006360 6.431575 9.256782 43 H 3.534244 7.023590 5.981025 9.045596 10.980218 44 H 5.510805 7.970033 6.413762 9.084287 11.480323 45 H 5.456981 3.344704 3.720534 6.993609 7.124480 46 H 1.082657 7.700197 8.886444 9.587726 11.723730 36 37 38 39 40 36 H 0.000000 37 H 4.553488 0.000000 38 H 5.151315 5.819661 0.000000 39 H 5.762615 3.834409 4.036742 0.000000 40 H 4.672650 4.405767 2.839478 1.783920 0.000000 41 H 3.074134 3.546670 3.974173 5.021895 4.418237 42 H 5.153560 2.506130 3.890976 2.445773 3.071072 43 H 2.221867 4.056722 3.423084 3.786455 2.473677 44 H 3.654706 2.295975 4.777694 2.658430 2.648805 45 H 6.833862 8.109843 2.359678 5.746027 4.432491 46 H 2.865760 5.821210 4.958390 7.070739 5.956399 41 42 43 44 45 41 H 0.000000 42 H 3.274971 0.000000 43 H 3.049942 3.763133 0.000000 44 H 3.806730 2.818083 2.424382 0.000000 45 H 6.161690 6.146163 5.178780 6.785059 0.000000 46 H 2.578097 5.743824 3.919517 5.616975 6.503200 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.037151 0.230823 0.829736 2 15 0 -1.322652 -2.057274 1.531980 3 15 0 -4.671285 0.704609 -1.560691 4 8 0 -2.537015 -1.309396 0.751754 5 8 0 -4.409896 0.122715 -0.067046 6 8 0 -0.138714 -1.836977 0.464028 7 8 0 -1.970617 0.966088 -0.103816 8 8 0 -0.872412 -1.022692 2.676183 9 8 0 -6.248349 0.946847 -1.571702 10 8 0 -4.509767 -0.601196 -2.466951 11 8 0 5.454235 -1.615830 -0.527929 12 8 0 3.876837 -3.445198 -1.707319 13 8 0 1.935618 -1.068047 -1.096504 14 8 0 -3.284857 0.743972 2.183774 15 8 0 -1.638280 -3.437547 1.927534 16 8 0 -3.810706 1.870422 -1.889668 17 8 0 3.131408 4.914203 1.035232 18 7 0 3.369053 0.765445 -0.948337 19 7 0 1.427167 1.243257 0.540259 20 7 0 1.426260 3.427572 1.492358 21 7 0 4.389429 2.767707 -0.744262 22 6 0 1.108979 -2.538775 0.648032 23 6 0 3.285311 -0.648870 -1.237685 24 6 0 1.895660 -2.441518 -0.655147 25 6 0 4.077417 -1.556135 -0.272466 26 6 0 3.370616 -2.899935 -0.505332 27 6 0 2.608279 1.530499 -0.092658 28 6 0 2.648871 3.811275 0.853479 29 6 0 3.235339 2.757635 0.020297 30 6 0 0.903188 2.264765 1.304766 31 6 0 4.439191 1.589668 -1.302370 32 1 0 -2.360704 1.721084 -0.610600 33 1 0 -1.472414 -0.994562 3.441883 34 1 0 -4.152085 -0.382563 -3.344192 35 1 0 -6.485431 1.834554 -1.252652 36 1 0 5.868986 -0.836957 -0.124999 37 1 0 3.494608 -4.327309 -1.832050 38 1 0 0.891084 0.410277 0.323271 39 1 0 0.908622 -3.585009 0.900048 40 1 0 1.655431 -2.070227 1.474579 41 1 0 3.655463 -0.809991 -2.258047 42 1 0 1.390352 -3.026305 -1.431816 43 1 0 3.866646 -1.225644 0.756050 44 1 0 3.507671 -3.587160 0.341314 45 1 0 -0.042260 2.012666 1.782482 46 1 0 5.199986 1.236342 -1.986840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1622815 0.0781248 0.0649054 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4158.6361568469 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49522072 A.U. after 12 cycles Convg = 0.9648D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004409029 RMS 0.000834379 Step number 19 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.80D-01 RLast= 3.56D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00243 0.00495 0.00671 0.00884 0.01203 Eigenvalues --- 0.01328 0.01398 0.01788 0.02094 0.02262 Eigenvalues --- 0.02313 0.02414 0.02507 0.02576 0.02691 Eigenvalues --- 0.02726 0.02866 0.02910 0.03046 0.03132 Eigenvalues --- 0.03755 0.04367 0.04557 0.05090 0.05247 Eigenvalues --- 0.05364 0.05396 0.05451 0.05465 0.05493 Eigenvalues --- 0.05523 0.05596 0.05731 0.05833 0.05958 Eigenvalues --- 0.06067 0.07074 0.07354 0.07577 0.08281 Eigenvalues --- 0.09571 0.10249 0.11664 0.12937 0.13584 Eigenvalues --- 0.13768 0.13905 0.14009 0.14857 0.14917 Eigenvalues --- 0.15124 0.15330 0.15731 0.15924 0.15996 Eigenvalues --- 0.16000 0.16005 0.16013 0.16020 0.16090 Eigenvalues --- 0.16274 0.16376 0.17123 0.17280 0.18464 Eigenvalues --- 0.19877 0.20388 0.21257 0.21688 0.21807 Eigenvalues --- 0.21878 0.22164 0.22624 0.23403 0.23499 Eigenvalues --- 0.23870 0.24119 0.24423 0.24921 0.25008 Eigenvalues --- 0.25135 0.25377 0.25483 0.27262 0.27404 Eigenvalues --- 0.28159 0.29019 0.33913 0.34048 0.34212 Eigenvalues --- 0.34257 0.34286 0.34367 0.36865 0.38231 Eigenvalues --- 0.39416 0.40042 0.41525 0.41717 0.43440 Eigenvalues --- 0.44276 0.46051 0.49233 0.50278 0.51101 Eigenvalues --- 0.51499 0.51623 0.54479 0.55753 0.56917 Eigenvalues --- 0.58656 0.60118 0.61461 0.64045 0.67306 Eigenvalues --- 0.76810 0.76990 0.77232 0.78681 0.81169 Eigenvalues --- 0.90288 0.93305 0.94600 0.94949 0.95454 Eigenvalues --- 0.97021 0.97451 0.98364 0.99819 0.99850 Eigenvalues --- 1.00398 1.030441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.008 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.67292 0.07229 0.49224 -0.66475 0.33388 DIIS coeff's: 0.00135 0.06377 -0.49765 0.52386 -0.24038 DIIS coeff's: -0.03331 0.43740 -0.13548 0.06326 -0.19930 DIIS coeff's: 0.03050 0.15116 -0.07175 Cosine: 0.002 > 0.000 Length: 5.941 GDIIS step was calculated using 18 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.08512809 RMS(Int)= 0.00174801 Iteration 2 RMS(Cart)= 0.00326174 RMS(Int)= 0.00055241 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00055241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06374 -0.00039 0.00054 0.00063 0.00117 3.06491 R2 3.10533 -0.00441 0.00192 0.00262 0.00454 3.10987 R3 3.01743 -0.00120 0.00220 -0.00347 -0.00127 3.01616 R4 2.77610 0.00050 -0.00006 0.00027 0.00022 2.77631 R5 3.07204 0.00201 0.00057 -0.00033 0.00024 3.07228 R6 3.04167 -0.00277 0.00097 0.00065 0.00162 3.04330 R7 3.03669 0.00177 0.00044 0.00237 0.00281 3.03950 R8 2.77811 0.00015 0.00066 -0.00010 0.00056 2.77868 R9 3.06922 -0.00079 0.00023 -0.00199 -0.00176 3.06746 R10 3.01524 0.00060 0.00140 0.00079 0.00219 3.01743 R11 3.01914 -0.00121 0.00258 -0.00096 0.00162 3.02076 R12 2.80797 -0.00056 0.00076 0.00030 0.00106 2.80903 R13 2.72744 0.00037 -0.00239 0.00217 -0.00022 2.72722 R14 1.86980 -0.00176 0.00029 0.00199 0.00228 1.87208 R15 1.83905 0.00056 0.00059 0.00088 0.00147 1.84052 R16 1.83802 0.00031 0.00077 0.00032 0.00108 1.83910 R17 1.83730 0.00021 0.00065 0.00057 0.00122 1.83852 R18 2.64862 0.00041 -0.00122 0.00183 0.00061 2.64922 R19 1.83315 0.00017 -0.00004 0.00018 0.00015 1.83329 R20 2.67137 0.00024 -0.00103 0.00033 -0.00070 2.67067 R21 1.83194 0.00013 0.00012 0.00007 0.00019 1.83213 R22 2.68402 -0.00126 0.00204 -0.00146 0.00005 2.68407 R23 2.72725 -0.00012 -0.00273 0.00301 0.00076 2.72800 R24 2.30076 0.00014 -0.00051 0.00022 -0.00029 2.30047 R25 2.73261 0.00097 -0.00239 0.00179 -0.00061 2.73201 R26 2.60225 -0.00202 0.00218 -0.00386 -0.00171 2.60054 R27 2.63878 0.00007 0.00080 -0.00027 0.00052 2.63930 R28 2.58976 -0.00028 0.00003 -0.00055 -0.00056 2.58920 R29 2.60652 0.00123 -0.00133 0.00210 0.00075 2.60727 R30 1.91630 -0.00014 0.00016 0.00062 0.00078 1.91709 R31 2.70579 -0.00029 0.00156 0.00047 0.00208 2.70787 R32 2.43541 -0.00033 -0.00063 -0.00007 -0.00068 2.43474 R33 2.61614 -0.00002 0.00057 0.00007 0.00067 2.61681 R34 2.46516 0.00032 -0.00088 0.00066 -0.00020 2.46496 R35 2.88244 -0.00109 -0.00369 0.00222 -0.00148 2.88096 R36 2.06859 0.00030 0.00056 -0.00002 0.00054 2.06913 R37 2.07123 0.00020 0.00065 -0.00062 0.00003 2.07126 R38 2.91668 -0.00020 -0.00031 0.00042 -0.00069 2.91599 R39 2.07363 -0.00012 0.00066 -0.00085 -0.00019 2.07345 R40 2.93248 -0.00060 0.00804 -0.00563 0.00326 2.93574 R41 2.07055 0.00019 0.00033 0.00026 0.00059 2.07113 R42 2.90280 -0.00026 0.00171 -0.00105 0.00065 2.90345 R43 2.07998 0.00009 0.00017 -0.00005 0.00012 2.08010 R44 2.07687 0.00015 0.00018 0.00025 0.00043 2.07730 R45 2.61290 0.00002 0.00077 -0.00139 -0.00064 2.61226 R46 2.76978 0.00029 0.00088 -0.00018 0.00072 2.77051 R47 2.05767 0.00008 0.00252 -0.00131 0.00120 2.05887 R48 2.04593 -0.00005 0.00030 0.00007 0.00037 2.04629 A1 1.74056 0.00205 0.00190 -0.00445 -0.00268 1.73788 A2 1.77551 -0.00131 -0.00662 0.00748 0.00071 1.77622 A3 2.01329 -0.00079 0.00322 -0.00712 -0.00389 2.00940 A4 1.84337 -0.00156 0.00059 0.00051 0.00093 1.84430 A5 1.96614 -0.00062 -0.00223 0.00260 0.00041 1.96655 A6 2.08365 0.00214 0.00300 0.00068 0.00369 2.08733 A7 1.73965 -0.00025 0.00428 0.00053 0.00464 1.74429 A8 1.82849 0.00098 0.00062 -0.00564 -0.00504 1.82345 A9 1.98307 -0.00051 -0.00307 0.00441 0.00149 1.98456 A10 1.74998 -0.00032 0.00060 0.00028 0.00068 1.75065 A11 2.05437 0.00022 -0.00313 0.00070 -0.00247 2.05190 A12 2.06354 -0.00005 0.00168 -0.00100 0.00086 2.06440 A13 1.79241 -0.00032 -0.00482 0.00571 0.00086 1.79327 A14 1.78499 0.00071 0.00202 -0.00204 -0.00002 1.78498 A15 1.97305 -0.00082 0.00135 0.00027 0.00164 1.97468 A16 1.79270 -0.00060 -0.00076 -0.00168 -0.00248 1.79022 A17 2.03957 -0.00040 -0.00068 -0.00013 -0.00082 2.03874 A18 2.04555 0.00140 0.00232 -0.00162 0.00070 2.04625 A19 2.27104 -0.00276 0.02082 -0.01975 0.00108 2.27212 A20 2.23033 -0.00172 0.00200 0.00716 0.00916 2.23949 A21 2.07685 -0.00001 -0.00383 0.00014 -0.00369 2.07316 A22 1.96870 0.00146 0.00132 0.00063 0.00195 1.97065 A23 1.98897 -0.00034 -0.00029 -0.00247 -0.00277 1.98621 A24 1.95759 -0.00011 0.00063 0.00029 0.00092 1.95850 A25 1.94465 -0.00007 -0.00060 0.00185 0.00125 1.94590 A26 1.88609 -0.00023 0.00103 -0.00112 -0.00009 1.88599 A27 1.89567 -0.00002 0.00230 -0.00279 -0.00049 1.89518 A28 1.91514 -0.00025 -0.00846 0.00099 -0.00289 1.91225 A29 2.25975 -0.00199 -0.00019 -0.00190 -0.00199 2.25776 A30 2.17847 0.00160 0.00403 0.00038 0.00458 2.18305 A31 1.82658 0.00038 -0.00103 0.00120 0.00017 1.82675 A32 2.01325 0.00006 0.00033 -0.00109 -0.00064 2.01261 A33 2.12817 -0.00045 -0.00163 -0.00033 -0.00163 2.12654 A34 2.12483 0.00033 0.00323 -0.00205 0.00156 2.12638 A35 2.12164 0.00050 -0.00020 0.00062 0.00041 2.12205 A36 1.83538 -0.00002 0.00006 0.00039 0.00044 1.83582 A37 1.88171 -0.00020 0.00511 0.00652 0.01165 1.89336 A38 1.91332 0.00064 0.00368 -0.00528 -0.00167 1.91164 A39 1.89576 -0.00032 0.00120 -0.00188 -0.00059 1.89516 A40 1.93054 -0.00055 -0.00232 -0.00449 -0.00683 1.92371 A41 1.93895 0.00034 -0.00530 0.00430 -0.00085 1.93811 A42 1.90310 0.00009 -0.00236 0.00076 -0.00157 1.90153 A43 1.90054 -0.00090 0.00454 -0.00556 -0.00151 1.89903 A44 1.82559 0.00003 -0.00754 0.00389 -0.00212 1.82347 A45 1.94942 0.00038 0.00031 0.00113 0.00107 1.95049 A46 2.00432 0.00002 0.00176 0.00129 0.00213 2.00645 A47 1.88614 0.00036 0.00157 -0.00283 -0.00100 1.88514 A48 1.89872 0.00011 -0.00084 0.00234 0.00149 1.90022 A49 1.91372 -0.00046 -0.00360 0.00994 0.00549 1.91920 A50 1.85912 0.00050 0.00082 -0.00086 0.00281 1.86193 A51 1.87960 -0.00013 0.00346 -0.00157 0.00100 1.88060 A52 1.97022 -0.00062 -0.00611 0.00121 -0.00630 1.96393 A53 1.91105 0.00056 0.01149 -0.01066 0.00154 1.91259 A54 1.92742 0.00014 -0.00617 0.00232 -0.00414 1.92328 A55 1.99895 0.00006 0.00269 -0.00104 0.00062 1.99957 A56 1.96829 0.00001 -0.00110 -0.00013 -0.00197 1.96631 A57 1.95111 0.00008 0.00103 -0.00028 0.00115 1.95226 A58 1.75513 0.00022 -0.00041 0.00065 0.00231 1.75744 A59 1.88556 -0.00014 -0.00286 0.00065 -0.00231 1.88325 A60 1.89254 -0.00024 0.00026 0.00031 0.00021 1.89275 A61 1.95220 0.00017 0.00148 -0.00063 0.00046 1.95266 A62 1.87713 0.00056 0.00281 -0.00100 0.00122 1.87834 A63 1.94892 -0.00018 0.00043 -0.00208 -0.00107 1.94785 A64 1.76558 -0.00067 -0.00239 0.00363 0.00419 1.76977 A65 1.95802 0.00024 -0.00108 0.00043 -0.00177 1.95625 A66 1.95288 -0.00014 -0.00143 0.00011 -0.00252 1.95036 A67 2.27401 -0.00084 0.00053 -0.00327 -0.00263 2.27138 A68 1.86846 0.00050 -0.00001 0.00098 0.00096 1.86942 A69 2.14022 0.00035 -0.00054 0.00240 0.00177 2.14199 A70 2.11130 -0.00022 -0.00051 0.00007 -0.00038 2.11092 A71 2.18644 0.00006 0.00138 -0.00044 0.00100 2.18744 A72 1.98521 0.00019 -0.00079 0.00033 -0.00039 1.98482 A73 1.91708 -0.00039 -0.00003 -0.00085 -0.00086 1.91621 A74 2.26825 0.00081 -0.00032 0.00202 0.00175 2.27000 A75 2.09782 -0.00042 0.00037 -0.00122 -0.00089 2.09693 A76 2.20769 -0.00068 0.00095 -0.00107 -0.00021 2.20748 A77 1.98401 0.00012 0.00190 -0.00156 0.00037 1.98438 A78 2.09145 0.00056 -0.00286 0.00263 -0.00020 2.09125 A79 1.97722 -0.00046 0.00111 -0.00176 -0.00069 1.97653 A80 2.10156 0.00034 -0.00082 0.00106 0.00027 2.10183 A81 2.20433 0.00012 -0.00019 0.00062 0.00046 2.20480 D1 -3.00631 -0.00109 -0.03702 0.01143 -0.02544 -3.03175 D2 1.38610 0.00032 -0.03598 0.01025 -0.02585 1.36024 D3 -0.89613 -0.00088 -0.03676 0.00822 -0.02856 -0.92469 D4 -1.88705 -0.00254 0.04656 -0.05525 -0.00879 -1.89584 D5 -0.05109 -0.00365 0.03982 -0.04862 -0.00870 -0.05979 D6 2.25218 -0.00256 0.04260 -0.04536 -0.00276 2.24942 D7 2.53796 -0.00153 0.00454 -0.02922 -0.02461 2.51335 D8 0.72768 -0.00285 0.00494 -0.02710 -0.02222 0.70545 D9 -1.50720 -0.00223 0.00513 -0.03175 -0.02662 -1.53382 D10 -1.59800 -0.00111 0.02667 -0.05847 -0.03189 -1.62989 D11 0.20683 -0.00129 0.02813 -0.05935 -0.03094 0.17588 D12 2.48415 -0.00094 0.02941 -0.06200 -0.03278 2.45137 D13 -2.96745 0.00037 -0.01764 0.00712 -0.01040 -2.97784 D14 1.44694 -0.00052 -0.01917 0.01281 -0.00643 1.44052 D15 -0.81591 -0.00034 -0.01983 0.01343 -0.00646 -0.82237 D16 1.34281 -0.00063 -0.01362 -0.00879 -0.02254 1.32027 D17 3.13989 -0.00075 -0.00923 -0.00953 -0.01865 3.12124 D18 -0.88636 -0.00076 -0.01172 -0.00906 -0.02076 -0.90712 D19 -2.66422 -0.00115 -0.01327 0.05647 0.04321 -2.62102 D20 1.76448 -0.00063 -0.01158 0.05720 0.04560 1.81008 D21 -0.45099 -0.00237 -0.01670 0.06046 0.04377 -0.40722 D22 1.55047 -0.00106 -0.01904 0.00539 -0.01365 1.53682 D23 -2.88415 -0.00058 -0.01856 0.00442 -0.01415 -2.89831 D24 -0.61947 0.00049 -0.01666 0.00075 -0.01590 -0.63537 D25 -2.58738 -0.00042 -0.02029 0.01405 -0.00620 -2.59359 D26 1.84154 -0.00011 -0.01543 0.00906 -0.00639 1.83515 D27 -0.41946 -0.00007 -0.01551 0.01184 -0.00369 -0.42315 D28 2.89073 0.00001 0.00410 -0.02327 -0.01906 2.87167 D29 0.78806 0.00041 0.00188 -0.01869 -0.01683 0.77123 D30 -1.28977 0.00012 0.00190 -0.01541 -0.01361 -1.30338 D31 1.42981 -0.00018 -0.01168 -0.00535 -0.01779 1.41201 D32 -2.86000 0.00016 -0.01124 -0.00530 -0.01577 -2.87577 D33 -0.72210 -0.00010 -0.01088 -0.00520 -0.01609 -0.73819 D34 -1.29776 -0.00028 0.01495 -0.00327 0.01305 -1.28471 D35 3.06180 0.00013 0.01532 -0.00670 0.00720 3.06900 D36 0.91291 0.00003 0.01500 -0.00484 0.01020 0.92311 D37 -2.59735 0.00052 -0.04745 0.01486 -0.03309 -2.63044 D38 -0.44666 0.00008 -0.04744 0.01566 -0.03259 -0.47925 D39 1.60417 0.00042 -0.05266 0.02128 -0.03153 1.57265 D40 2.14342 -0.00092 0.04802 -0.00589 0.04238 2.18580 D41 0.00622 -0.00021 0.05691 -0.01257 0.04508 0.05130 D42 -2.06163 -0.00057 0.06194 -0.01403 0.04794 -2.01370 D43 0.53402 -0.00042 0.01956 -0.00098 0.01907 0.55309 D44 -1.50574 0.00015 0.02474 -0.00284 0.02147 -1.48427 D45 2.65472 -0.00027 0.02358 -0.00461 0.01887 2.67359 D46 -2.84478 -0.00044 0.03975 -0.00288 0.03739 -2.80739 D47 1.39864 0.00012 0.04494 -0.00474 0.03979 1.43844 D48 -0.72408 -0.00029 0.04377 -0.00651 0.03719 -0.68689 D49 -0.22760 0.00010 0.01387 0.00281 0.01651 -0.21109 D50 2.94806 -0.00014 0.01393 -0.00083 0.01296 2.96102 D51 3.11474 -0.00009 -0.00390 0.00441 0.00049 3.11523 D52 0.00723 -0.00032 -0.00384 0.00078 -0.00306 0.00416 D53 -2.95438 0.00040 -0.01443 0.00391 -0.01069 -2.96507 D54 0.19930 0.00034 -0.02479 0.00991 -0.01496 0.18434 D55 -0.00140 0.00005 0.00147 0.00205 0.00349 0.00209 D56 -3.13090 -0.00001 -0.00889 0.00805 -0.00078 -3.13168 D57 -3.10528 -0.00001 -0.00963 0.01058 0.00104 -3.10423 D58 -0.00237 0.00026 -0.00971 0.01466 0.00505 0.00268 D59 -0.15731 -0.00033 0.00668 -0.00931 -0.00275 -0.16006 D60 2.94560 -0.00006 0.00660 -0.00523 0.00125 2.94686 D61 -0.02445 -0.00023 0.00789 -0.01141 -0.00352 -0.02797 D62 3.12599 -0.00018 0.01136 -0.01098 0.00041 3.12640 D63 -2.97283 0.00018 -0.00746 0.00823 0.00066 -2.97216 D64 0.17761 0.00023 -0.00400 0.00867 0.00459 0.18221 D65 3.13768 -0.00075 -0.01499 0.00244 -0.01253 3.12515 D66 -0.02578 0.00065 0.00477 0.00047 0.00526 -0.02052 D67 0.03970 -0.00025 -0.00583 0.00404 -0.00184 0.03786 D68 -3.11123 -0.00031 -0.00949 0.00355 -0.00598 -3.11721 D69 0.00961 -0.00046 -0.00408 0.00432 0.00026 0.00987 D70 -3.12275 -0.00032 -0.00923 0.00978 0.00055 -3.12220 D71 -0.00500 0.00025 0.00158 -0.00392 -0.00234 -0.00734 D72 3.12366 0.00031 0.01260 -0.01035 0.00223 3.12588 D73 0.86634 -0.00030 0.00726 0.00375 0.00992 0.87625 D74 2.93600 -0.00038 0.00205 0.01015 0.01313 2.94913 D75 -1.19232 -0.00021 -0.00169 0.00611 0.00452 -1.18780 D76 2.95815 0.00004 0.01336 -0.00128 0.01103 2.96918 D77 -1.25537 -0.00004 0.00815 0.00511 0.01424 -1.24113 D78 0.89949 0.00013 0.00441 0.00107 0.00563 0.90512 D79 -1.20898 0.00001 0.00544 -0.00048 0.00388 -1.20510 D80 0.86069 -0.00006 0.00023 0.00592 0.00709 0.86778 D81 3.01555 0.00011 -0.00352 0.00188 -0.00152 3.01404 D82 2.81695 0.00046 0.01956 -0.01334 0.00652 2.82348 D83 0.70172 0.00028 0.01990 -0.01308 0.00710 0.70882 D84 -1.27950 0.00050 0.02055 -0.01393 0.00666 -1.27284 D85 -1.38419 -0.00061 0.02121 -0.01686 0.00441 -1.37977 D86 2.78376 -0.00079 0.02155 -0.01660 0.00499 2.78875 D87 0.80255 -0.00057 0.02220 -0.01745 0.00455 0.80709 D88 0.73167 -0.00005 0.02372 -0.01790 0.00569 0.73736 D89 -1.38356 -0.00023 0.02406 -0.01764 0.00626 -1.37730 D90 2.91841 -0.00001 0.02471 -0.01849 0.00582 2.92423 D91 -1.56101 -0.00015 -0.04622 0.00398 -0.04249 -1.60350 D92 0.43255 0.00020 -0.04348 0.00450 -0.03868 0.39387 D93 2.51646 -0.00024 -0.04715 0.00692 -0.04002 2.47644 D94 2.62097 0.00045 -0.03874 -0.00846 -0.04740 2.57358 D95 -1.66865 0.00080 -0.03601 -0.00793 -0.04358 -1.71223 D96 0.41526 0.00036 -0.03967 -0.00551 -0.04492 0.37034 D97 0.47519 0.00005 -0.04487 0.00283 -0.04187 0.43332 D98 2.46876 0.00041 -0.04213 0.00335 -0.03806 2.43070 D99 -1.73052 -0.00003 -0.04580 0.00577 -0.03940 -1.76992 D100 -0.75553 -0.00019 0.01460 0.00613 0.02075 -0.73478 D101 -2.80468 -0.00029 0.01260 0.00556 0.01782 -2.78686 D102 1.39093 -0.00012 0.01606 0.00292 0.01864 1.40956 D103 1.38136 0.00002 0.01696 0.00524 0.02195 1.40331 D104 -0.66779 -0.00008 0.01496 0.00466 0.01902 -0.64877 D105 -2.75538 0.00009 0.01842 0.00202 0.01984 -2.73554 D106 -2.92593 -0.00012 0.01381 0.00636 0.02048 -2.90545 D107 1.30810 -0.00022 0.01182 0.00578 0.01755 1.32566 D108 -0.77948 -0.00005 0.01527 0.00314 0.01837 -0.76111 D109 -0.01066 0.00050 0.00503 -0.00316 0.00186 -0.00880 D110 3.12274 0.00038 0.00960 -0.00798 0.00162 3.12436 D111 -3.12140 0.00031 0.00512 -0.00632 -0.00126 -3.12266 D112 0.01201 0.00019 0.00969 -0.01114 -0.00150 0.01051 D113 -0.03161 0.00068 0.01972 -0.00500 0.01475 -0.01686 D114 3.12004 0.00083 0.01413 0.00094 0.01506 3.13510 D115 3.13296 -0.00079 -0.00106 -0.00295 -0.00394 3.12902 D116 0.00142 -0.00063 -0.00665 0.00299 -0.00362 -0.00221 Item Value Threshold Converged? Maximum Force 0.004409 0.002500 NO RMS Force 0.000834 0.001667 YES Maximum Displacement 0.415950 0.010000 NO RMS Displacement 0.086802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.945566 0.000000 3 P 2.941990 5.333747 0.000000 4 O 1.621881 1.625782 3.743988 0.000000 5 O 1.645674 4.105299 1.623228 2.495299 0.000000 6 O 3.603858 1.610442 5.574731 2.478026 4.728192 7 O 1.596085 3.485928 3.095454 2.496808 2.583536 8 O 3.100380 1.608435 5.937957 2.556871 4.623403 9 O 4.069009 6.563669 1.596754 4.937956 2.515607 10 O 3.736696 5.351325 1.598516 3.877316 2.508613 11 O 8.890015 7.138612 10.466742 8.147261 10.072888 12 O 8.294224 6.262722 9.548882 7.204195 9.194959 13 O 5.576368 4.329870 6.881465 4.887124 6.575276 14 O 1.469161 3.489730 3.998166 2.610130 2.594375 15 O 4.070732 1.470414 6.223906 2.593754 4.937821 16 O 3.272942 5.754819 1.486476 4.317679 2.596343 17 O 7.971075 8.471485 9.280176 8.592615 9.158782 18 N 6.826353 6.105446 8.102946 6.582813 7.942573 19 N 4.795537 4.559854 6.566108 4.882901 6.129966 20 N 5.768682 6.323323 7.427731 6.410113 7.072857 21 N 8.191472 7.949111 9.353073 8.297359 9.319382 22 C 5.009808 2.629540 6.986047 3.853373 6.167793 23 C 6.822960 5.606929 8.107478 6.245870 7.875601 24 C 5.855327 3.913699 7.356300 4.804583 6.847877 25 C 7.505946 5.759355 9.152788 6.746781 8.697538 26 C 7.303219 5.180465 8.896816 6.258411 8.373552 27 C 6.056955 5.699746 7.532023 6.073256 7.283123 28 C 6.945637 7.295798 8.370482 7.459202 8.178811 29 C 7.015344 6.952519 8.368027 7.244184 8.219280 30 C 4.699252 5.047864 6.562973 5.184432 6.080729 31 C 8.055287 7.488211 9.176556 7.925450 9.137310 32 H 2.181729 4.453110 2.699559 3.323573 2.651111 33 H 3.243188 2.190909 6.154020 2.893883 4.699869 34 H 4.401227 5.916698 2.154380 4.537779 3.328123 35 H 4.314267 7.033545 2.161429 5.426256 2.935485 36 H 9.131380 7.547473 10.774191 8.531059 10.382278 37 H 8.430748 6.247567 9.631458 7.205536 9.242527 38 H 4.151500 3.648881 5.985073 4.007802 5.468007 39 H 5.499341 2.765618 7.466978 4.132983 6.554572 40 H 5.277320 2.981766 7.532039 4.323491 6.626414 41 H 7.550197 6.403834 8.517990 6.941090 8.450417 42 H 6.002425 4.134110 7.154844 4.831943 6.760949 43 H 7.145401 5.383240 9.077991 6.469753 8.477888 44 H 7.601778 5.176066 9.433343 6.461538 8.744402 45 H 3.869996 4.461826 5.992861 4.496234 5.327822 46 H 8.910209 8.193633 9.900764 8.669469 9.925652 6 7 8 9 10 6 O 0.000000 7 O 3.418779 0.000000 8 O 2.471305 3.532675 0.000000 9 O 7.019773 4.522137 7.127737 0.000000 10 O 5.427471 3.863814 6.334895 2.493203 0.000000 11 O 5.720609 7.968489 7.185733 12.055687 10.223847 12 O 4.842556 7.610083 6.897870 11.081966 8.939418 13 O 2.731705 4.619552 4.744657 8.469065 6.629958 14 O 4.463490 2.649922 3.052987 4.769192 5.012616 15 O 2.635767 4.855228 2.643919 7.289563 6.018561 16 O 5.704069 2.721710 6.114200 2.626866 2.634425 17 O 7.631469 6.655516 7.599196 10.568225 10.056194 18 N 4.658489 5.551563 5.997176 9.681895 8.150887 19 N 3.559605 3.608537 4.045599 8.068876 6.992466 20 N 5.697251 4.589936 5.384991 8.730130 8.258558 21 N 6.655956 6.779329 7.532366 10.853907 9.649368 22 C 1.443184 4.744780 3.210626 8.444847 6.737275 23 C 4.043681 5.737851 5.802122 9.703852 7.906237 24 C 2.408717 5.256096 4.567180 8.890095 6.939379 25 C 4.327537 6.640281 5.849351 10.733215 8.941999 26 C 3.798722 6.674149 5.626019 10.438140 8.476957 27 C 4.474951 4.755524 5.307316 9.065527 7.837853 28 C 6.417934 5.627725 6.491176 9.729628 9.067731 29 C 5.815674 5.642580 6.394629 9.841544 8.813379 30 C 4.423040 3.566614 4.195263 7.938875 7.287916 31 C 6.054749 6.691579 7.296485 10.732321 9.263734 32 H 4.342337 0.990662 4.485025 4.063757 3.703506 33 H 3.371969 3.996248 0.973963 7.176701 6.667401 34 H 5.744522 4.202229 6.904361 3.047488 0.972904 35 H 7.522168 4.716942 7.400741 0.973211 3.364946 36 H 6.169354 8.138381 7.404077 12.363015 10.658551 37 H 4.946835 7.895512 7.052124 11.115968 8.902009 38 H 2.563999 3.087302 3.382919 7.517556 6.273263 39 H 2.082821 5.495472 3.570622 8.843096 7.089064 40 H 2.071816 4.973395 2.986350 8.985787 7.479137 41 H 4.800246 6.420648 6.762747 10.106267 8.168574 42 H 2.720841 5.484512 5.107227 8.649054 6.511434 43 H 4.118358 6.352483 5.201723 10.634714 9.031405 44 H 4.033580 7.159643 5.546829 10.934237 9.039680 45 H 4.174193 2.981410 3.471690 7.287160 6.834603 46 H 6.685755 7.558802 8.129865 11.465332 9.851815 11 12 13 14 15 11 O 0.000000 12 O 2.678442 0.000000 13 O 3.606003 3.158101 0.000000 14 O 9.601594 9.245272 6.555852 0.000000 15 O 7.744458 6.548290 5.259310 4.479638 0.000000 16 O 10.012249 9.406369 6.520981 4.277697 6.884464 17 O 7.112999 8.846341 6.458798 8.124501 9.845830 18 N 3.192928 4.324291 2.330535 7.597784 7.216625 19 N 5.019067 5.751825 2.877606 5.312557 5.902903 20 N 6.743286 7.975485 5.209923 5.855459 7.721576 21 N 4.538680 6.325917 4.562550 8.773532 9.173040 22 C 4.619806 3.730243 2.431239 5.735948 3.157527 23 C 2.478953 2.915061 1.420347 7.711143 6.510336 24 C 3.656420 2.459080 1.443598 6.787080 4.478145 25 C 1.401909 2.381719 2.343989 8.234532 6.435088 26 C 2.446582 1.413256 2.405180 8.122107 5.570486 27 C 4.251543 5.395294 2.865881 6.658180 6.961821 28 C 6.258281 7.805329 5.300078 7.186037 8.665403 29 C 4.936112 6.485826 4.189621 7.491419 8.251952 30 C 6.224268 7.112440 4.234127 4.905726 6.452126 31 C 3.479287 5.101703 3.652585 8.786287 8.606713 32 H 8.587812 8.286930 5.236543 3.115764 5.787826 33 H 8.085376 7.812738 5.717904 2.784843 2.886059 34 H 10.102393 8.816398 6.546630 5.736665 6.645884 35 H 12.481562 11.684032 8.936426 4.784881 7.843823 36 H 0.970136 3.634305 4.051580 9.755011 8.257688 37 H 3.585456 0.969521 3.710078 9.407183 6.329973 38 H 5.019804 5.279998 2.297195 4.823892 4.981181 39 H 5.164449 3.908376 3.373967 6.174351 2.736084 40 H 4.362055 4.106961 2.776269 5.772263 3.603378 41 H 2.626499 2.721291 2.092010 8.550113 7.234777 42 H 4.376421 2.524639 2.061531 7.080542 4.522696 43 H 2.079889 3.314719 2.672952 7.700448 6.114709 44 H 2.908886 2.085579 3.291891 8.285227 5.349023 45 H 6.939627 7.572423 4.657100 3.887864 5.871028 46 H 3.262560 4.893975 4.088382 9.716832 9.220585 16 17 18 19 20 16 O 0.000000 17 O 8.108058 0.000000 18 N 7.351013 4.605323 0.000000 19 N 5.854503 4.077981 2.490410 0.000000 20 N 6.440163 2.308537 4.099607 2.382711 0.000000 21 N 8.329554 3.062104 2.256148 3.570403 3.772525 22 C 7.056694 7.812012 4.353478 3.844254 6.099905 23 C 7.584930 6.012575 1.445716 3.185236 5.242436 24 C 7.268557 7.669340 3.547729 3.914659 6.285508 25 C 8.762749 6.677833 2.520721 3.908562 5.899280 26 C 8.746418 7.979293 3.695431 4.675588 6.907259 27 C 6.702008 3.604697 1.376149 1.370148 2.739246 28 C 7.286216 1.217354 3.611041 2.861705 1.432941 29 C 7.364339 2.386548 2.219013 2.415810 2.427560 30 C 5.743824 3.472699 3.659432 1.379709 1.288406 31 C 8.284450 4.271966 1.396655 3.546843 4.502564 32 H 1.935512 6.638154 5.944822 4.099603 4.728437 33 H 6.435655 8.156719 6.914732 4.852761 5.904139 34 H 2.707325 9.956676 7.962994 7.045562 8.321390 35 H 2.755337 10.420718 9.969841 8.232521 8.626196 36 H 10.214888 6.477747 3.071844 4.906247 6.338746 37 H 9.632412 9.697765 5.182431 6.400663 8.693698 38 H 5.461471 5.081132 2.803117 1.014478 3.280691 39 H 7.725219 8.872923 5.362775 4.921046 7.133451 40 H 7.489962 7.252735 4.167878 3.481522 5.566167 41 H 7.981490 6.622889 2.067583 4.125808 6.081945 42 H 7.194262 8.504119 4.292029 4.729752 7.110104 43 H 8.684064 6.203804 2.669050 3.429379 5.282891 44 H 9.385974 8.542310 4.538926 5.220499 7.380567 45 H 5.315839 4.365270 4.542823 2.073375 2.059876 46 H 9.039987 5.193674 2.157549 4.539715 5.582050 21 22 23 24 25 21 N 0.000000 22 C 6.457821 0.000000 23 C 3.626092 3.465482 0.000000 24 C 5.788768 1.524539 2.339778 0.000000 25 C 4.380617 3.287731 1.543076 2.391166 0.000000 26 C 5.779242 2.559735 2.370988 1.553524 1.536438 27 C 2.263785 4.457329 2.550950 4.089084 3.413306 28 C 2.584620 6.609993 4.965827 6.495165 5.665535 29 C 1.384759 5.810084 3.631654 5.427880 4.408942 30 C 4.076005 4.906827 4.535628 5.209492 5.185292 31 C 1.304400 5.704801 2.522223 4.817741 3.353936 32 H 6.950306 5.647748 6.267977 6.016909 7.308141 33 H 8.347216 4.105813 6.765866 5.508517 6.771231 34 H 9.402522 6.977865 7.739350 6.970332 8.883844 35 H 10.974055 8.959936 10.119785 9.443777 11.164002 36 H 3.964993 5.153684 2.811791 4.321880 1.936428 37 H 7.248289 3.842663 3.745285 2.733226 3.233834 38 H 4.349980 2.991076 3.035142 3.178514 3.745484 39 H 7.488162 1.094938 4.348705 2.162643 3.957381 40 H 6.082196 1.096066 3.504671 2.173869 3.071838 41 H 3.947448 4.234214 1.097221 2.869143 2.163420 42 H 6.545643 2.155346 3.025845 1.095996 3.266837 43 H 4.327379 3.107141 2.153358 2.727938 1.100742 44 H 6.524075 2.617851 3.340556 2.214942 2.195586 45 H 5.158636 4.871734 5.215743 5.448846 5.790061 46 H 2.132474 6.203944 2.793792 5.122540 3.498409 26 27 28 29 30 26 C 0.000000 27 C 4.512327 0.000000 28 C 6.888328 2.468978 0.000000 29 C 5.690248 1.382350 1.466090 0.000000 30 C 5.987303 2.323251 2.376390 2.708740 0.000000 31 C 4.700075 2.194902 3.577327 2.136643 4.444839 32 H 7.426851 5.119199 5.714324 5.838611 3.906365 33 H 6.534679 6.149026 7.107839 7.156838 4.798064 34 H 8.470598 7.745470 8.999164 8.671287 7.413083 35 H 10.977063 9.245009 9.661549 9.914180 7.942207 36 H 3.263404 4.006491 5.726003 4.452417 5.986771 37 H 1.952096 6.184727 8.622766 7.340236 7.749876 38 H 4.184215 2.091199 3.866135 3.331434 2.099825 39 H 2.898428 5.535973 7.676467 6.880172 5.929579 40 H 2.743006 4.108874 6.083752 5.373178 4.440586 41 H 2.742345 3.356489 5.660332 4.251854 5.453053 42 H 2.188663 4.911652 7.330433 6.244619 6.008401 43 H 2.154658 3.131579 5.180907 4.106187 4.570473 44 H 1.099262 5.198847 7.457184 6.357848 6.436501 45 H 6.380479 3.282816 3.369060 3.796818 1.089507 46 H 4.781358 3.223371 4.606696 3.195008 5.509560 31 32 33 34 35 31 C 0.000000 32 H 6.961088 0.000000 33 H 8.186448 4.883770 0.000000 34 H 8.991029 3.934032 7.330673 0.000000 35 H 10.967029 4.144475 7.388244 3.841881 0.000000 36 H 3.078407 8.716167 8.277877 10.536733 12.722429 37 H 6.030573 8.604206 7.928449 8.812462 11.775691 38 H 4.073892 3.743282 4.269187 6.376606 7.777988 39 H 6.683326 6.425063 4.326260 7.394356 9.418203 40 H 5.458461 5.886225 3.855412 7.747606 9.409169 41 H 2.691966 6.866770 7.734459 7.886984 10.566916 42 H 5.509485 6.195851 6.012896 6.492697 9.290900 43 H 3.566948 7.069216 6.075017 9.068432 11.001857 44 H 5.530748 7.989868 6.377303 9.130566 11.473193 45 H 5.457491 3.404333 3.942480 7.089985 7.260760 46 H 1.082852 7.827412 9.046808 9.514820 11.750963 36 37 38 39 40 36 H 0.000000 37 H 4.548759 0.000000 38 H 5.098513 5.815572 0.000000 39 H 5.791104 3.765293 4.061220 0.000000 40 H 4.737140 4.373719 2.817102 1.783169 0.000000 41 H 3.067881 3.560138 3.974679 5.005259 4.439878 42 H 5.136140 2.494980 3.920285 2.442521 3.071095 43 H 2.227741 4.055635 3.354119 3.832944 2.539578 44 H 3.663615 2.297785 4.714288 2.635341 2.616951 45 H 6.785166 8.109463 2.362601 5.805924 4.439106 46 H 2.915547 5.837500 4.954501 7.102160 6.040150 41 42 43 44 45 41 H 0.000000 42 H 3.228845 0.000000 43 H 3.049629 3.772324 0.000000 44 H 3.807575 2.830204 2.417087 0.000000 45 H 6.164461 6.188328 5.124322 6.729714 0.000000 46 H 2.567608 5.705809 3.963555 5.648975 6.503595 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.134244 0.173666 0.866771 2 15 0 -1.405262 -2.145899 1.420480 3 15 0 -4.649841 0.861231 -1.559240 4 8 0 -2.603976 -1.346106 0.667763 5 8 0 -4.450075 0.135957 -0.120859 6 8 0 -0.194221 -1.857377 0.398883 7 8 0 -2.027266 1.010591 0.078327 8 8 0 -0.986462 -1.186352 2.641521 9 8 0 -6.223404 1.128766 -1.603395 10 8 0 -4.475036 -0.355901 -2.580653 11 8 0 5.450129 -1.678936 -0.514807 12 8 0 3.857150 -3.473644 -1.704550 13 8 0 1.947877 -1.035801 -1.083900 14 8 0 -3.473457 0.540226 2.248437 15 8 0 -1.726066 -3.550076 1.716263 16 8 0 -3.763809 2.039880 -1.747239 17 8 0 3.277237 4.905307 1.072973 18 7 0 3.427411 0.757640 -0.922851 19 7 0 1.532878 1.247471 0.617587 20 7 0 1.575311 3.428736 1.575498 21 7 0 4.474323 2.747853 -0.740548 22 6 0 1.050062 -2.566141 0.578302 23 6 0 3.308156 -0.651529 -1.223041 24 6 0 1.875080 -2.424359 -0.695850 25 6 0 4.073589 -1.588422 -0.265218 26 6 0 3.338247 -2.914135 -0.515019 27 6 0 2.698406 1.527894 -0.045898 28 6 0 2.787730 3.802752 0.909559 29 6 0 3.341307 2.747431 0.055587 30 6 0 1.036975 2.271780 1.397631 31 6 0 4.495605 1.572169 -1.305148 32 1 0 -2.401880 1.796950 -0.393599 33 1 0 -1.616749 -1.197174 3.383966 34 1 0 -4.088307 -0.061280 -3.423376 35 1 0 -6.463297 1.980609 -1.198481 36 1 0 5.879732 -0.906523 -0.114825 37 1 0 3.449756 -4.342842 -1.840554 38 1 0 0.984717 0.419478 0.409951 39 1 0 0.843846 -3.622388 0.780059 40 1 0 1.576436 -2.135731 1.437976 41 1 0 3.673832 -0.812843 -2.244879 42 1 0 1.390054 -2.974012 -1.510612 43 1 0 3.864508 -1.262971 0.765315 44 1 0 3.441269 -3.603487 0.335014 45 1 0 0.102522 2.025864 1.900971 46 1 0 5.234394 1.212571 -2.010449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1600090 0.0768901 0.0635189 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4136.5134605938 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49501873 A.U. after 13 cycles Convg = 0.3272D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006014912 RMS 0.001101459 Step number 20 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.57D-01 RLast= 2.34D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00227 0.00485 0.00645 0.00712 0.01267 Eigenvalues --- 0.01324 0.01406 0.01758 0.02112 0.02272 Eigenvalues --- 0.02309 0.02409 0.02472 0.02570 0.02661 Eigenvalues --- 0.02762 0.02859 0.02916 0.03044 0.03335 Eigenvalues --- 0.03748 0.04391 0.04585 0.05037 0.05231 Eigenvalues --- 0.05366 0.05395 0.05408 0.05466 0.05497 Eigenvalues --- 0.05522 0.05586 0.05752 0.05871 0.05987 Eigenvalues --- 0.06201 0.07019 0.07103 0.07561 0.08274 Eigenvalues --- 0.09369 0.09635 0.11726 0.12970 0.13540 Eigenvalues --- 0.13775 0.13826 0.14070 0.14845 0.14989 Eigenvalues --- 0.15080 0.15367 0.15718 0.15936 0.15993 Eigenvalues --- 0.16001 0.16011 0.16013 0.16023 0.16082 Eigenvalues --- 0.16292 0.16374 0.17132 0.17296 0.18404 Eigenvalues --- 0.19846 0.20298 0.21294 0.21685 0.21739 Eigenvalues --- 0.21920 0.22189 0.22648 0.23324 0.23515 Eigenvalues --- 0.23902 0.24188 0.24295 0.24894 0.25013 Eigenvalues --- 0.25053 0.25417 0.26344 0.27387 0.27667 Eigenvalues --- 0.28161 0.29758 0.33912 0.34042 0.34237 Eigenvalues --- 0.34258 0.34277 0.34367 0.36499 0.38632 Eigenvalues --- 0.39598 0.40037 0.41497 0.41737 0.43992 Eigenvalues --- 0.44355 0.46167 0.47854 0.50320 0.51097 Eigenvalues --- 0.51270 0.51499 0.54462 0.55190 0.56557 Eigenvalues --- 0.57842 0.60056 0.61194 0.62434 0.64571 Eigenvalues --- 0.67415 0.76950 0.77134 0.77357 0.80268 Eigenvalues --- 0.90806 0.92859 0.93374 0.94981 0.95462 Eigenvalues --- 0.97166 0.97574 0.98552 0.99804 0.99858 Eigenvalues --- 1.00408 1.028181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.05682018 RMS(Int)= 0.00096499 Iteration 2 RMS(Cart)= 0.00284985 RMS(Int)= 0.00002169 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00002161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06491 -0.00085 0.00000 0.00088 0.00088 3.06579 R2 3.10987 -0.00601 0.00000 0.00241 0.00241 3.11228 R3 3.01616 -0.00095 0.00000 -0.00165 -0.00165 3.01451 R4 2.77631 0.00047 0.00000 -0.00009 -0.00009 2.77622 R5 3.07228 0.00091 0.00000 -0.00065 -0.00065 3.07163 R6 3.04330 -0.00381 0.00000 0.00068 0.00068 3.04398 R7 3.03950 0.00144 0.00000 -0.00152 -0.00152 3.03798 R8 2.77868 -0.00011 0.00000 -0.00006 -0.00006 2.77862 R9 3.06746 -0.00126 0.00000 -0.00217 -0.00217 3.06529 R10 3.01743 0.00004 0.00000 -0.00197 -0.00197 3.01546 R11 3.02076 -0.00211 0.00000 -0.00097 -0.00097 3.01978 R12 2.80903 -0.00108 0.00000 0.00148 0.00148 2.81051 R13 2.72722 -0.00030 0.00000 0.00067 0.00067 2.72789 R14 1.87208 -0.00257 0.00000 0.00191 0.00191 1.87399 R15 1.84052 0.00004 0.00000 -0.00007 -0.00007 1.84046 R16 1.83910 -0.00028 0.00000 -0.00019 -0.00019 1.83891 R17 1.83852 -0.00043 0.00000 -0.00017 -0.00017 1.83835 R18 2.64922 -0.00000 0.00000 0.00035 0.00035 2.64957 R19 1.83329 0.00016 0.00000 -0.00006 -0.00006 1.83323 R20 2.67067 0.00045 0.00000 0.00032 0.00032 2.67098 R21 1.83213 0.00006 0.00000 -0.00006 -0.00006 1.83207 R22 2.68407 -0.00176 0.00000 -0.00046 -0.00045 2.68362 R23 2.72800 -0.00102 0.00000 -0.00002 -0.00005 2.72795 R24 2.30047 -0.00008 0.00000 0.00025 0.00025 2.30071 R25 2.73201 0.00048 0.00000 0.00119 0.00119 2.73320 R26 2.60054 -0.00170 0.00000 0.00014 0.00014 2.60069 R27 2.63930 -0.00011 0.00000 -0.00032 -0.00032 2.63898 R28 2.58920 0.00012 0.00000 0.00022 0.00022 2.58942 R29 2.60727 0.00080 0.00000 -0.00015 -0.00015 2.60712 R30 1.91709 -0.00068 0.00000 0.00030 0.00030 1.91738 R31 2.70787 -0.00045 0.00000 -0.00074 -0.00074 2.70713 R32 2.43474 -0.00027 0.00000 0.00049 0.00049 2.43523 R33 2.61681 -0.00007 0.00000 -0.00001 -0.00001 2.61680 R34 2.46496 0.00047 0.00000 0.00028 0.00028 2.46524 R35 2.88096 -0.00182 0.00000 0.00207 0.00207 2.88303 R36 2.06913 0.00023 0.00000 -0.00035 -0.00035 2.06879 R37 2.07126 0.00037 0.00000 0.00028 0.00028 2.07155 R38 2.91599 -0.00022 0.00000 0.00039 0.00042 2.91641 R39 2.07345 0.00004 0.00000 -0.00008 -0.00008 2.07337 R40 2.93574 -0.00063 0.00000 -0.00377 -0.00380 2.93194 R41 2.07113 0.00006 0.00000 -0.00012 -0.00012 2.07101 R42 2.90345 0.00006 0.00000 -0.00073 -0.00072 2.90273 R43 2.08010 0.00017 0.00000 -0.00016 -0.00016 2.07994 R44 2.07730 0.00004 0.00000 0.00004 0.00004 2.07734 R45 2.61226 -0.00002 0.00000 0.00012 0.00011 2.61238 R46 2.77051 0.00007 0.00000 -0.00005 -0.00005 2.77045 R47 2.05887 -0.00015 0.00000 -0.00073 -0.00073 2.05815 R48 2.04629 -0.00021 0.00000 0.00008 0.00008 2.04638 A1 1.73788 0.00239 0.00000 -0.00100 -0.00100 1.73688 A2 1.77622 -0.00049 0.00000 0.00093 0.00093 1.77715 A3 2.00940 -0.00099 0.00000 -0.00096 -0.00096 2.00844 A4 1.84430 -0.00235 0.00000 -0.00220 -0.00220 1.84210 A5 1.96655 -0.00048 0.00000 0.00027 0.00027 1.96682 A6 2.08733 0.00193 0.00000 0.00234 0.00234 2.08968 A7 1.74429 -0.00144 0.00000 -0.00498 -0.00498 1.73931 A8 1.82345 0.00090 0.00000 0.00219 0.00218 1.82564 A9 1.98456 0.00022 0.00000 0.00272 0.00272 1.98727 A10 1.75065 0.00017 0.00000 -0.00074 -0.00074 1.74992 A11 2.05190 0.00035 0.00000 -0.00035 -0.00035 2.05155 A12 2.06440 -0.00030 0.00000 0.00032 0.00031 2.06471 A13 1.79327 0.00006 0.00000 0.00256 0.00255 1.79583 A14 1.78498 0.00066 0.00000 0.00192 0.00192 1.78689 A15 1.97468 -0.00142 0.00000 -0.00255 -0.00255 1.97213 A16 1.79022 -0.00052 0.00000 0.00077 0.00077 1.79099 A17 2.03874 -0.00027 0.00000 -0.00118 -0.00118 2.03756 A18 2.04625 0.00151 0.00000 -0.00061 -0.00061 2.04564 A19 2.27212 -0.00526 0.00000 -0.01088 -0.01088 2.26124 A20 2.23949 -0.00425 0.00000 -0.00766 -0.00766 2.23182 A21 2.07316 0.00087 0.00000 0.00138 0.00138 2.07454 A22 1.97065 0.00122 0.00000 0.00075 0.00075 1.97140 A23 1.98621 -0.00046 0.00000 0.00120 0.00120 1.98741 A24 1.95850 -0.00021 0.00000 -0.00066 -0.00066 1.95784 A25 1.94590 -0.00035 0.00000 -0.00146 -0.00146 1.94444 A26 1.88599 -0.00029 0.00000 -0.00021 -0.00021 1.88579 A27 1.89518 0.00001 0.00000 -0.00022 -0.00022 1.89496 A28 1.91225 -0.00017 0.00000 0.00295 0.00274 1.91500 A29 2.25776 -0.00251 0.00000 -0.00046 -0.00047 2.25729 A30 2.18305 0.00211 0.00000 -0.00111 -0.00112 2.18193 A31 1.82675 0.00040 0.00000 0.00030 0.00030 1.82704 A32 2.01261 0.00012 0.00000 -0.00017 -0.00017 2.01244 A33 2.12654 -0.00039 0.00000 0.00095 0.00095 2.12749 A34 2.12638 0.00018 0.00000 -0.00111 -0.00111 2.12527 A35 2.12205 0.00055 0.00000 -0.00036 -0.00036 2.12169 A36 1.83582 0.00004 0.00000 -0.00009 -0.00010 1.83572 A37 1.89336 -0.00213 0.00000 -0.00513 -0.00513 1.88823 A38 1.91164 0.00192 0.00000 0.00116 0.00116 1.91281 A39 1.89516 -0.00023 0.00000 -0.00095 -0.00095 1.89421 A40 1.92371 0.00007 0.00000 0.00274 0.00274 1.92645 A41 1.93811 0.00045 0.00000 0.00160 0.00159 1.93969 A42 1.90153 -0.00006 0.00000 0.00053 0.00052 1.90205 A43 1.89903 -0.00186 0.00000 -0.00122 -0.00119 1.89783 A44 1.82347 -0.00015 0.00000 0.00167 0.00161 1.82508 A45 1.95049 0.00106 0.00000 0.00009 0.00010 1.95059 A46 2.00645 0.00097 0.00000 -0.00172 -0.00169 2.00476 A47 1.88514 0.00042 0.00000 0.00105 0.00104 1.88617 A48 1.90022 -0.00040 0.00000 0.00012 0.00012 1.90034 A49 1.91920 -0.00121 0.00000 -0.00240 -0.00236 1.91684 A50 1.86193 0.00097 0.00000 -0.00178 -0.00189 1.86005 A51 1.88060 -0.00039 0.00000 -0.00075 -0.00071 1.87989 A52 1.96393 -0.00070 0.00000 0.00285 0.00290 1.96683 A53 1.91259 0.00105 0.00000 -0.00127 -0.00130 1.91129 A54 1.92328 0.00026 0.00000 0.00318 0.00319 1.92646 A55 1.99957 -0.00004 0.00000 -0.00034 -0.00031 1.99926 A56 1.96631 0.00012 0.00000 0.00096 0.00098 1.96730 A57 1.95226 0.00006 0.00000 -0.00059 -0.00060 1.95166 A58 1.75744 0.00033 0.00000 -0.00056 -0.00062 1.75681 A59 1.88325 -0.00004 0.00000 0.00104 0.00104 1.88429 A60 1.89275 -0.00043 0.00000 -0.00049 -0.00048 1.89227 A61 1.95266 0.00047 0.00000 0.00017 0.00019 1.95286 A62 1.87834 0.00106 0.00000 -0.00040 -0.00038 1.87796 A63 1.94785 -0.00031 0.00000 0.00056 0.00054 1.94839 A64 1.76977 -0.00139 0.00000 -0.00188 -0.00199 1.76778 A65 1.95625 0.00037 0.00000 0.00074 0.00078 1.95703 A66 1.95036 -0.00025 0.00000 0.00057 0.00061 1.95097 A67 2.27138 -0.00068 0.00000 0.00063 0.00063 2.27200 A68 1.86942 0.00043 0.00000 -0.00031 -0.00031 1.86911 A69 2.14199 0.00024 0.00000 -0.00030 -0.00030 2.14168 A70 2.11092 -0.00028 0.00000 0.00024 0.00024 2.11116 A71 2.18744 0.00003 0.00000 -0.00041 -0.00041 2.18703 A72 1.98482 0.00026 0.00000 0.00018 0.00018 1.98500 A73 1.91621 -0.00038 0.00000 0.00021 0.00021 1.91642 A74 2.27000 0.00081 0.00000 -0.00047 -0.00047 2.26953 A75 2.09693 -0.00044 0.00000 0.00024 0.00024 2.09718 A76 2.20748 -0.00073 0.00000 0.00042 0.00042 2.20791 A77 1.98438 -0.00005 0.00000 -0.00067 -0.00067 1.98372 A78 2.09125 0.00078 0.00000 0.00025 0.00025 2.09149 A79 1.97653 -0.00050 0.00000 -0.00007 -0.00007 1.97646 A80 2.10183 0.00039 0.00000 0.00013 0.00013 2.10196 A81 2.20480 0.00011 0.00000 -0.00009 -0.00009 2.20471 D1 -3.03175 -0.00140 0.00000 0.02412 0.02412 -3.00763 D2 1.36024 0.00054 0.00000 0.02648 0.02648 1.38672 D3 -0.92469 -0.00090 0.00000 0.02334 0.02335 -0.90134 D4 -1.89584 -0.00305 0.00000 -0.07413 -0.07413 -1.96998 D5 -0.05979 -0.00336 0.00000 -0.07403 -0.07403 -0.13381 D6 2.24942 -0.00309 0.00000 -0.07253 -0.07253 2.17689 D7 2.51335 -0.00167 0.00000 -0.03149 -0.03149 2.48186 D8 0.70545 -0.00342 0.00000 -0.03010 -0.03011 0.67535 D9 -1.53382 -0.00208 0.00000 -0.03029 -0.03029 -1.56411 D10 -1.62989 -0.00128 0.00000 -0.05414 -0.05414 -1.68402 D11 0.17588 -0.00133 0.00000 -0.05592 -0.05593 0.11996 D12 2.45137 -0.00086 0.00000 -0.05183 -0.05182 2.39955 D13 -2.97784 -0.00039 0.00000 0.03821 0.03821 -2.93963 D14 1.44052 -0.00101 0.00000 0.03732 0.03731 1.47783 D15 -0.82237 -0.00099 0.00000 0.03775 0.03775 -0.78462 D16 1.32027 0.00007 0.00000 0.02149 0.02149 1.34176 D17 3.12124 -0.00118 0.00000 0.01652 0.01652 3.13776 D18 -0.90712 -0.00078 0.00000 0.01564 0.01564 -0.89148 D19 -2.62102 -0.00142 0.00000 0.04206 0.04206 -2.57896 D20 1.81008 -0.00108 0.00000 0.03992 0.03992 1.84999 D21 -0.40722 -0.00257 0.00000 0.04085 0.04085 -0.36637 D22 1.53682 -0.00119 0.00000 0.02046 0.02046 1.55728 D23 -2.89831 -0.00062 0.00000 0.02350 0.02350 -2.87481 D24 -0.63537 0.00076 0.00000 0.02250 0.02250 -0.61287 D25 -2.59359 -0.00002 0.00000 0.02535 0.02535 -2.56824 D26 1.83515 -0.00012 0.00000 0.02183 0.02183 1.85698 D27 -0.42315 -0.00040 0.00000 0.02318 0.02318 -0.39997 D28 2.87167 0.00036 0.00000 -0.01870 -0.01870 2.85297 D29 0.77123 0.00042 0.00000 -0.01962 -0.01962 0.75162 D30 -1.30338 -0.00049 0.00000 -0.02036 -0.02036 -1.32374 D31 1.41201 -0.00017 0.00000 0.00934 0.00937 1.42138 D32 -2.87577 0.00031 0.00000 0.00906 0.00904 -2.86673 D33 -0.73819 -0.00013 0.00000 0.00868 0.00868 -0.72951 D34 -1.28471 -0.00056 0.00000 -0.00332 -0.00337 -1.28808 D35 3.06900 0.00027 0.00000 -0.00096 -0.00091 3.06809 D36 0.92311 0.00006 0.00000 -0.00175 -0.00175 0.92136 D37 -2.63044 0.00007 0.00000 0.02637 0.02638 -2.60406 D38 -0.47925 0.00014 0.00000 0.02465 0.02468 -0.45458 D39 1.57265 0.00011 0.00000 0.02581 0.02581 1.59846 D40 2.18580 -0.00147 0.00000 -0.03052 -0.03053 2.15527 D41 0.05130 -0.00051 0.00000 -0.03147 -0.03150 0.01980 D42 -2.01370 -0.00113 0.00000 -0.03387 -0.03387 -2.04756 D43 0.55309 -0.00127 0.00000 -0.00967 -0.00969 0.54340 D44 -1.48427 -0.00039 0.00000 -0.00987 -0.00986 -1.49413 D45 2.67359 -0.00084 0.00000 -0.00966 -0.00966 2.66393 D46 -2.80739 -0.00121 0.00000 -0.01839 -0.01841 -2.82580 D47 1.43844 -0.00033 0.00000 -0.01860 -0.01858 1.41986 D48 -0.68689 -0.00078 0.00000 -0.01838 -0.01838 -0.70527 D49 -0.21109 -0.00010 0.00000 -0.00806 -0.00807 -0.21916 D50 2.96102 -0.00002 0.00000 -0.00860 -0.00860 2.95242 D51 3.11523 -0.00041 0.00000 -0.00058 -0.00058 3.11466 D52 0.00416 -0.00033 0.00000 -0.00111 -0.00111 0.00306 D53 -2.96507 0.00048 0.00000 0.00601 0.00601 -2.95907 D54 0.18434 0.00034 0.00000 0.00916 0.00916 0.19350 D55 0.00209 0.00014 0.00000 -0.00098 -0.00098 0.00111 D56 -3.13168 0.00001 0.00000 0.00217 0.00217 -3.12951 D57 -3.10423 0.00010 0.00000 -0.00180 -0.00180 -3.10603 D58 0.00268 0.00000 0.00000 -0.00119 -0.00119 0.00149 D59 -0.16006 -0.00040 0.00000 -0.00376 -0.00376 -0.16381 D60 2.94686 -0.00050 0.00000 -0.00315 -0.00315 2.94371 D61 -0.02797 -0.00016 0.00000 0.00121 0.00122 -0.02675 D62 3.12640 -0.00037 0.00000 0.00098 0.00098 3.12739 D63 -2.97216 0.00042 0.00000 0.00292 0.00292 -2.96925 D64 0.18221 0.00020 0.00000 0.00268 0.00268 0.18489 D65 3.12515 -0.00031 0.00000 -0.00201 -0.00201 3.12315 D66 -0.02052 0.00022 0.00000 -0.00066 -0.00066 -0.02118 D67 0.03786 0.00003 0.00000 -0.00027 -0.00027 0.03759 D68 -3.11721 0.00026 0.00000 -0.00003 -0.00003 -3.11725 D69 0.00987 -0.00032 0.00000 -0.00327 -0.00327 0.00660 D70 -3.12220 -0.00005 0.00000 -0.00110 -0.00110 -3.12329 D71 -0.00734 0.00011 0.00000 0.00261 0.00261 -0.00473 D72 3.12588 0.00025 0.00000 -0.00076 -0.00076 3.12513 D73 0.87625 -0.00149 0.00000 -0.01935 -0.01931 0.85695 D74 2.94913 -0.00153 0.00000 -0.02138 -0.02142 2.92771 D75 -1.18780 -0.00092 0.00000 -0.01624 -0.01625 -1.20404 D76 2.96918 -0.00041 0.00000 -0.01946 -0.01942 2.94976 D77 -1.24113 -0.00046 0.00000 -0.02149 -0.02153 -1.26266 D78 0.90512 0.00016 0.00000 -0.01635 -0.01636 0.88876 D79 -1.20510 -0.00014 0.00000 -0.01592 -0.01587 -1.22097 D80 0.86778 -0.00018 0.00000 -0.01794 -0.01798 0.84980 D81 3.01404 0.00043 0.00000 -0.01281 -0.01281 3.00123 D82 2.82348 0.00089 0.00000 -0.00737 -0.00738 2.81610 D83 0.70882 0.00056 0.00000 -0.00799 -0.00801 0.70081 D84 -1.27284 0.00090 0.00000 -0.00756 -0.00756 -1.28040 D85 -1.37977 -0.00097 0.00000 -0.00870 -0.00870 -1.38847 D86 2.78875 -0.00130 0.00000 -0.00932 -0.00933 2.77942 D87 0.80709 -0.00096 0.00000 -0.00889 -0.00889 0.79821 D88 0.73736 -0.00006 0.00000 -0.00842 -0.00842 0.72894 D89 -1.37730 -0.00040 0.00000 -0.00905 -0.00905 -1.38635 D90 2.92423 -0.00005 0.00000 -0.00862 -0.00860 2.91562 D91 -1.60350 -0.00011 0.00000 0.02667 0.02668 -1.57682 D92 0.39387 0.00056 0.00000 0.02527 0.02527 0.41914 D93 2.47644 -0.00036 0.00000 0.02519 0.02518 2.50162 D94 2.57358 0.00117 0.00000 0.02911 0.02912 2.60270 D95 -1.71223 0.00184 0.00000 0.02772 0.02771 -1.68452 D96 0.37034 0.00092 0.00000 0.02763 0.02763 0.39796 D97 0.43332 0.00011 0.00000 0.02644 0.02643 0.45975 D98 2.43070 0.00078 0.00000 0.02504 0.02501 2.45571 D99 -1.76992 -0.00014 0.00000 0.02496 0.02493 -1.74499 D100 -0.73478 -0.00023 0.00000 -0.01134 -0.01134 -0.74612 D101 -2.78686 -0.00054 0.00000 -0.01050 -0.01049 -2.79735 D102 1.40956 -0.00006 0.00000 -0.01055 -0.01054 1.39902 D103 1.40331 -0.00002 0.00000 -0.01162 -0.01161 1.39169 D104 -0.64877 -0.00033 0.00000 -0.01078 -0.01076 -0.65953 D105 -2.73554 0.00015 0.00000 -0.01083 -0.01081 -2.74635 D106 -2.90545 -0.00007 0.00000 -0.01089 -0.01090 -2.91635 D107 1.32566 -0.00038 0.00000 -0.01005 -0.01005 1.31561 D108 -0.76111 0.00010 0.00000 -0.01010 -0.01010 -0.77120 D109 -0.00880 0.00041 0.00000 0.00273 0.00273 -0.00607 D110 3.12436 0.00018 0.00000 0.00081 0.00081 3.12517 D111 -3.12266 0.00051 0.00000 0.00223 0.00223 -3.12043 D112 0.01051 0.00027 0.00000 0.00031 0.00031 0.01081 D113 -0.01686 -0.00012 0.00000 -0.00031 -0.00031 -0.01717 D114 3.13510 0.00018 0.00000 0.00205 0.00205 3.13715 D115 3.12902 -0.00068 0.00000 -0.00173 -0.00172 3.12730 D116 -0.00221 -0.00038 0.00000 0.00064 0.00064 -0.00157 Item Value Threshold Converged? Maximum Force 0.006015 0.002500 NO RMS Force 0.001101 0.001667 YES Maximum Displacement 0.337351 0.010000 NO RMS Displacement 0.056460 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.938189 0.000000 3 P 2.936628 5.371416 0.000000 4 O 1.622345 1.625437 3.777021 0.000000 5 O 1.646948 4.102076 1.622082 2.495571 0.000000 6 O 3.621186 1.610804 5.637588 2.472849 4.739552 7 O 1.595211 3.492649 3.086676 2.497441 2.581714 8 O 3.083611 1.607630 5.932975 2.558123 4.613773 9 O 4.057853 6.581254 1.595711 4.957213 2.516459 10 O 3.755033 5.448766 1.598000 3.952398 2.509251 11 O 8.900560 7.116693 10.507640 8.115315 10.067035 12 O 8.311231 6.270824 9.609732 7.185012 9.187958 13 O 5.598254 4.315550 6.930796 4.856987 6.574149 14 O 1.469114 3.468569 3.969226 2.609698 2.595655 15 O 4.054293 1.470380 6.274644 2.595722 4.929871 16 O 3.251462 5.785056 1.487259 4.342426 2.593828 17 O 7.894306 8.346838 9.191638 8.480617 9.090157 18 N 6.813628 6.047671 8.108874 6.520505 7.918321 19 N 4.742914 4.457470 6.508938 4.779166 6.066925 20 N 5.679653 6.191927 7.320553 6.287370 6.989002 21 N 8.156374 7.864114 9.332147 8.217155 9.283736 22 C 5.032017 2.631224 7.050763 3.846142 6.176668 23 C 6.832922 5.579875 8.145597 6.207149 7.867940 24 C 5.876645 3.909794 7.421976 4.783629 6.848627 25 C 7.517768 5.735837 9.193893 6.714240 8.692004 26 C 7.325753 5.182093 8.957917 6.241745 8.374683 27 C 6.019330 5.611993 7.500250 5.986076 7.237483 28 C 6.873507 7.175160 8.289748 7.348661 8.111542 29 C 6.966243 6.852350 8.323169 7.150192 8.169648 30 C 4.614781 4.920754 6.463851 5.060807 5.996201 31 C 8.038782 7.424896 9.183048 7.861872 9.115386 32 H 2.182184 4.456888 2.652909 3.317082 2.638583 33 H 3.224602 2.190934 6.143022 2.906301 4.694509 34 H 4.404537 6.015541 2.152867 4.606396 3.321976 35 H 4.300949 7.036241 2.159968 5.438023 2.946032 36 H 9.135914 7.512248 10.805014 8.491655 10.373604 37 H 8.454140 6.270954 9.703951 7.197230 9.240384 38 H 4.114206 3.566457 5.939845 3.913127 5.409441 39 H 5.501805 2.761688 7.523307 4.114856 6.544368 40 H 5.317528 2.992567 7.598286 4.334318 6.654228 41 H 7.567957 6.392969 8.570360 6.913288 8.450106 42 H 6.013815 4.126402 7.227046 4.801302 6.750256 43 H 7.152303 5.346064 9.107326 6.432109 8.469982 44 H 7.635127 5.191630 9.502718 6.459961 8.756221 45 H 3.763846 4.325086 5.867911 4.358945 5.224624 46 H 8.904876 8.145262 9.926406 8.618380 9.914537 6 7 8 9 10 6 O 0.000000 7 O 3.461779 0.000000 8 O 2.470206 3.506470 0.000000 9 O 7.065278 4.515470 7.110287 0.000000 10 O 5.520135 3.852202 6.385024 2.492755 0.000000 11 O 5.692406 8.009359 7.180282 12.090117 10.248055 12 O 4.844360 7.666251 6.925888 11.127607 8.993727 13 O 2.714134 4.682463 4.749836 8.510176 6.649198 14 O 4.476044 2.650918 3.035819 4.728649 5.020678 15 O 2.635774 4.861953 2.643434 7.313020 6.155317 16 O 5.784041 2.707702 6.080184 2.625672 2.634148 17 O 7.527910 6.571815 7.450659 10.501897 9.925205 18 N 4.600101 5.562998 5.941753 9.693168 8.113482 19 N 3.459001 3.565532 3.953707 8.020657 6.901659 20 N 5.587704 4.488584 5.237360 8.642001 8.121004 21 N 6.579439 6.756223 7.432996 10.848225 9.578587 22 C 1.443537 4.801192 3.233950 8.489877 6.827712 23 C 4.012828 5.781402 5.786593 9.738824 7.911023 24 C 2.405446 5.321641 4.585242 8.938468 7.004848 25 C 4.297098 6.684699 5.845899 10.766098 8.969080 26 C 3.794158 6.735068 5.653248 10.483619 8.537537 27 C 4.389583 4.732432 5.219921 9.043543 7.764277 28 C 6.315000 5.551038 6.351623 9.668671 8.946234 29 C 5.725301 5.600346 6.282067 9.812317 8.723165 30 C 4.313243 3.472544 4.063436 7.855144 7.161783 31 C 5.995225 6.695187 7.225023 10.748988 9.221998 32 H 4.381022 0.991671 4.464848 4.035894 3.629416 33 H 3.371522 3.963217 0.973928 7.151964 6.723110 34 H 5.844435 4.171095 6.940781 3.055950 0.972815 35 H 7.564015 4.715354 7.366062 0.973111 3.361614 36 H 6.129739 8.169937 7.381775 12.390569 10.669411 37 H 4.963643 7.959719 7.096067 11.169431 8.977232 38 H 2.473215 3.069630 3.333154 7.475771 6.196254 39 H 2.083821 5.536886 3.592030 8.873501 7.189905 40 H 2.071545 5.036617 3.026370 9.036723 7.567557 41 H 4.788068 6.472391 6.757353 10.156410 8.180968 42 H 2.723555 5.549730 5.118327 8.699391 6.586348 43 H 4.073374 6.387920 5.188173 10.656191 9.053175 44 H 4.040015 7.228842 5.596064 10.984931 9.120993 45 H 4.063389 2.858275 3.334884 7.176875 6.694846 46 H 6.640564 7.576379 8.072277 11.500146 9.828972 11 12 13 14 15 11 O 0.000000 12 O 2.683889 0.000000 13 O 3.605962 3.139681 0.000000 14 O 9.629215 9.271589 6.595470 0.000000 15 O 7.716866 6.557114 5.238748 4.432527 0.000000 16 O 10.099027 9.525833 6.628575 4.217941 6.927515 17 O 7.115806 8.838233 6.456572 8.077617 9.717005 18 N 3.196306 4.318093 2.329864 7.610310 7.158376 19 N 5.036812 5.740761 2.871219 5.301738 5.801165 20 N 6.755786 7.964848 5.205944 5.805054 7.587140 21 N 4.533946 6.322179 4.562806 8.763840 9.087783 22 C 4.603865 3.739387 2.430114 5.757647 3.144977 23 C 2.479053 2.905978 1.420111 7.740534 6.480767 24 C 3.655464 2.457677 1.443571 6.814457 4.464247 25 C 1.402094 2.381205 2.345445 8.263189 6.403702 26 C 2.447207 1.413424 2.401829 8.154607 5.563590 27 C 4.261332 5.386322 2.861940 6.653033 6.873565 28 C 6.264228 7.796450 5.297303 7.146731 8.542051 29 C 4.939380 6.478256 4.187521 7.472767 8.150748 30 C 6.240958 7.100641 4.228638 4.867271 6.324730 31 C 3.470957 5.098853 3.653980 8.792547 8.543917 32 H 8.639529 8.341527 5.303609 3.129300 5.789848 33 H 8.078065 7.838673 5.723216 2.755363 2.881679 34 H 10.132077 8.895209 6.572734 5.726539 6.795638 35 H 12.529680 11.740871 8.995652 4.733803 7.843759 36 H 0.970104 3.639539 4.055753 9.778744 8.215217 37 H 3.589256 0.969490 3.692810 9.435956 6.355956 38 H 5.043385 5.270398 2.292063 4.830860 4.899407 39 H 5.164773 3.938014 3.372909 6.168192 2.715927 40 H 4.332063 4.108170 2.783623 5.819187 3.593924 41 H 2.623741 2.716110 2.091838 8.584677 7.225850 42 H 4.388829 2.532328 2.060938 7.091557 4.506159 43 H 2.079571 3.315109 2.679303 7.726327 6.064854 44 H 2.905318 2.086115 3.295973 8.327134 5.350521 45 H 6.959058 7.558988 4.650386 3.836284 5.733876 46 H 3.245836 4.895159 4.091603 9.730766 9.174146 16 17 18 19 20 16 O 0.000000 17 O 8.018451 0.000000 18 N 7.404118 4.604998 0.000000 19 N 5.821460 4.078182 2.490944 0.000000 20 N 6.325482 2.308457 4.099933 2.383122 0.000000 21 N 8.342620 3.061242 2.256076 3.570562 3.772132 22 C 7.148868 7.746565 4.321360 3.794169 6.036613 23 C 7.678155 6.012103 1.446346 3.186581 5.243073 24 C 7.385794 7.648359 3.542022 3.892937 6.261088 25 C 8.848723 6.672428 2.520081 3.920237 5.902955 26 C 8.856188 7.968785 3.692910 4.674415 6.900522 27 C 6.703276 3.604839 1.376225 1.370262 2.739598 28 C 7.210550 1.217485 3.611023 2.861754 1.432550 29 C 7.343858 2.386383 2.218870 2.415764 2.427350 30 C 5.645864 3.472694 3.659604 1.379627 1.288668 31 C 8.336631 4.271410 1.396487 3.547197 4.502586 32 H 1.882304 6.591885 5.975986 4.087522 4.667700 33 H 6.382995 8.002887 6.861224 4.769678 5.755986 34 H 2.701114 9.787925 7.915530 6.933945 8.148786 35 H 2.747169 10.377077 10.003876 8.205272 8.557580 36 H 10.286856 6.485506 3.080382 4.932517 6.359113 37 H 9.763930 9.687817 5.176614 6.386640 8.679883 38 H 5.448637 5.081055 2.805021 1.014636 3.280613 39 H 7.808397 8.805150 5.339244 4.868315 7.062859 40 H 7.571836 7.183456 4.130024 3.452741 5.514149 41 H 8.097602 6.625078 2.068853 4.123125 6.081767 42 H 7.330876 8.492650 4.300303 4.701181 7.083382 43 H 8.747018 6.191305 2.665473 3.449482 5.287334 44 H 9.495529 8.532362 4.538546 5.230421 7.380652 45 H 5.181668 4.365175 4.542513 2.072557 2.059931 46 H 9.117372 5.192965 2.157511 4.540164 5.582071 21 22 23 24 25 21 N 0.000000 22 C 6.409621 0.000000 23 C 3.625853 3.452372 0.000000 24 C 5.778846 1.525633 2.341828 0.000000 25 C 4.370952 3.269307 1.543300 2.387368 0.000000 26 C 5.771152 2.561438 2.370256 1.551515 1.536056 27 C 2.263993 4.408890 2.551308 4.072659 3.416404 28 C 2.584306 6.546857 4.965746 6.473954 5.663022 29 C 1.384752 5.754647 3.631418 5.411243 4.404778 30 C 4.075584 4.849006 4.536477 5.184676 5.194170 31 C 1.304548 5.668595 2.521904 4.813889 3.343235 32 H 6.956451 5.703099 6.321905 6.082213 7.362343 33 H 8.246809 4.122824 6.750741 5.522694 6.766184 34 H 9.310097 7.081533 7.746745 7.055853 8.916540 35 H 10.993695 9.003637 10.174005 9.500887 11.209630 36 H 3.962035 5.128422 2.815940 4.319202 1.936429 37 H 7.244784 3.862479 3.737963 2.733513 3.233211 38 H 4.350746 2.960017 3.039321 3.162354 3.766380 39 H 7.447340 1.094755 4.345501 2.165452 3.952142 40 H 6.020033 1.096216 3.486631 2.176087 3.044517 41 H 3.952302 4.236761 1.097180 2.883766 2.163677 42 H 6.555373 2.155305 3.041080 1.095931 3.272516 43 H 4.307303 3.074470 2.154276 2.718161 1.100657 44 H 6.513131 2.626629 3.342199 2.213729 2.195696 45 H 5.157803 4.817414 5.216296 5.422137 5.801969 46 H 2.132598 6.177374 2.793634 5.125709 3.484635 26 27 28 29 30 26 C 0.000000 27 C 4.507865 0.000000 28 C 6.879286 2.469179 0.000000 29 C 5.682088 1.382411 1.466061 0.000000 30 C 5.983524 2.323150 2.376031 2.708274 0.000000 31 C 4.693934 2.195079 3.577259 2.136676 4.444747 32 H 7.489730 5.123940 5.675293 5.829230 3.854296 33 H 6.558474 6.065759 6.966536 7.045029 4.672653 34 H 8.548553 7.652507 8.843706 8.555193 7.257655 35 H 11.031257 9.245889 9.623236 9.909060 7.877841 36 H 3.262663 4.023656 5.738156 4.461201 6.012114 37 H 1.952074 6.174389 8.611848 7.331599 7.734483 38 H 4.191228 2.091972 3.866014 3.331748 2.099252 39 H 2.913392 5.491200 7.611356 6.827916 5.863367 40 H 2.740364 4.063098 6.020184 5.312435 4.404216 41 H 2.746768 3.356069 5.661861 4.253976 5.450939 42 H 2.189164 4.901327 7.316056 6.239516 5.974979 43 H 2.153900 3.134664 5.173574 4.095767 4.585512 44 H 1.099283 5.199751 7.450698 6.351023 6.443211 45 H 6.378033 3.282139 3.368459 3.795953 1.089123 46 H 4.776776 3.223593 4.606597 3.195062 5.509533 31 32 33 34 35 31 C 0.000000 32 H 6.988156 0.000000 33 H 8.114889 4.857192 0.000000 34 H 8.936489 3.832671 7.369871 0.000000 35 H 11.008219 4.135370 7.339626 3.841644 0.000000 36 H 3.070717 8.763211 8.253562 10.547188 12.764598 37 H 6.028869 8.663195 7.970100 8.919263 11.837668 38 H 4.075298 3.745682 4.228326 6.284506 7.756580 39 H 6.657466 6.463551 4.338831 7.517699 9.441706 40 H 5.406917 5.953026 3.888356 7.838042 9.458516 41 H 2.697568 6.925700 7.729093 7.906643 10.638461 42 H 5.527750 6.257951 6.019145 6.603289 9.350389 43 H 3.546999 7.118280 6.060044 9.089947 11.033441 44 H 5.521328 8.060515 6.422033 9.228689 11.528161 45 H 5.456938 3.328975 3.813311 6.921784 7.166654 46 H 1.082895 7.865242 8.988195 9.484586 11.810320 36 37 38 39 40 36 H 0.000000 37 H 4.552210 0.000000 38 H 5.130028 5.802673 0.000000 39 H 5.780029 3.807263 4.023785 0.000000 40 H 4.695817 4.385971 2.824987 1.783473 0.000000 41 H 3.068796 3.558028 3.971419 5.020463 4.431839 42 H 5.147606 2.498543 3.887104 2.439149 3.071506 43 H 2.224681 4.055812 3.389775 3.810358 2.497501 44 H 3.657746 2.297655 4.736871 2.655655 2.625073 45 H 6.813563 8.091534 2.360972 5.736816 4.418364 46 H 2.895228 5.840975 4.956107 7.088923 5.993418 41 42 43 44 45 41 H 0.000000 42 H 3.264572 0.000000 43 H 3.049637 3.767245 0.000000 44 H 3.811018 2.822149 2.419886 0.000000 45 H 6.160691 6.144748 5.146057 6.740924 0.000000 46 H 2.575499 5.736539 3.940049 5.638005 6.503116 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.133583 0.091010 0.848222 2 15 0 -1.318437 -2.146591 1.423846 3 15 0 -4.678156 0.814081 -1.542436 4 8 0 -2.527115 -1.398590 0.635406 5 8 0 -4.433180 0.002413 -0.159565 6 8 0 -0.105743 -1.845662 0.407232 7 8 0 -2.061448 0.992523 0.085006 8 8 0 -0.939346 -1.148129 2.625445 9 8 0 -6.262698 1.000524 -1.569956 10 8 0 -4.440203 -0.314216 -2.648749 11 8 0 5.504624 -1.565867 -0.514172 12 8 0 3.958666 -3.395298 -1.725145 13 8 0 1.989472 -1.028036 -1.112007 14 8 0 -3.509367 0.418692 2.230144 15 8 0 -1.600492 -3.552653 1.748578 16 8 0 -3.856990 2.049922 -1.644036 17 8 0 3.098654 4.929075 1.117312 18 7 0 3.406856 0.811185 -0.920826 19 7 0 1.461774 1.233098 0.576988 20 7 0 1.425102 3.402620 1.562431 21 7 0 4.394584 2.826524 -0.691293 22 6 0 1.143025 -2.547649 0.584978 23 6 0 3.337907 -0.599356 -1.233131 24 6 0 1.953148 -2.411258 -0.700578 25 6 0 4.124442 -1.515911 -0.272367 26 6 0 3.428162 -2.860821 -0.529040 27 6 0 2.635822 1.551347 -0.053842 28 6 0 2.642617 3.815768 0.930634 29 6 0 3.244045 2.785724 0.078210 30 6 0 0.921443 2.234316 1.357357 31 6 0 4.461895 1.657961 -1.267292 32 1 0 -2.472201 1.750720 -0.404720 33 1 0 -1.567686 -1.170127 3.369247 34 1 0 -4.052823 0.059237 -3.459205 35 1 0 -6.544217 1.817626 -1.122701 36 1 0 5.910223 -0.786538 -0.102788 37 1 0 3.577588 -4.275601 -1.865701 38 1 0 0.938336 0.395496 0.344777 39 1 0 0.943899 -3.602455 0.799971 40 1 0 1.673811 -2.104456 1.435587 41 1 0 3.719952 -0.741448 -2.251785 42 1 0 1.470062 -2.984316 -1.500138 43 1 0 3.900747 -1.199520 0.757828 44 1 0 3.554495 -3.553274 0.315337 45 1 0 -0.017679 1.957759 1.834595 46 1 0 5.226211 1.327099 -1.959400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1614030 0.0771096 0.0637992 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4144.1134939663 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49607540 A.U. after 12 cycles Convg = 0.9097D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005438494 RMS 0.000816827 Step number 21 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00154 0.00432 0.00601 0.00725 0.01232 Eigenvalues --- 0.01316 0.01412 0.01691 0.02027 0.02285 Eigenvalues --- 0.02301 0.02408 0.02454 0.02572 0.02596 Eigenvalues --- 0.02722 0.02861 0.02905 0.02999 0.03407 Eigenvalues --- 0.03715 0.04309 0.04469 0.04602 0.05186 Eigenvalues --- 0.05319 0.05392 0.05400 0.05466 0.05510 Eigenvalues --- 0.05534 0.05573 0.05755 0.05856 0.05989 Eigenvalues --- 0.06096 0.06330 0.07100 0.07539 0.08177 Eigenvalues --- 0.09197 0.09602 0.11698 0.12948 0.13511 Eigenvalues --- 0.13726 0.13849 0.14059 0.14846 0.15047 Eigenvalues --- 0.15147 0.15309 0.15673 0.15819 0.15989 Eigenvalues --- 0.16002 0.16012 0.16015 0.16024 0.16107 Eigenvalues --- 0.16269 0.16533 0.17076 0.17311 0.18235 Eigenvalues --- 0.19831 0.20277 0.21153 0.21580 0.21690 Eigenvalues --- 0.21845 0.22006 0.22564 0.23036 0.23553 Eigenvalues --- 0.23696 0.24275 0.24622 0.24869 0.25008 Eigenvalues --- 0.25155 0.25394 0.26958 0.27355 0.27806 Eigenvalues --- 0.28594 0.31183 0.33913 0.34045 0.34223 Eigenvalues --- 0.34259 0.34277 0.34366 0.36276 0.38500 Eigenvalues --- 0.39436 0.39781 0.41472 0.41722 0.43556 Eigenvalues --- 0.44224 0.46022 0.47548 0.50171 0.51096 Eigenvalues --- 0.51264 0.51498 0.54513 0.54766 0.56086 Eigenvalues --- 0.56751 0.59818 0.61301 0.61867 0.64595 Eigenvalues --- 0.67242 0.76945 0.77212 0.77313 0.79787 Eigenvalues --- 0.89727 0.92705 0.93166 0.94442 0.95420 Eigenvalues --- 0.96117 0.97159 0.98361 0.99765 0.99870 Eigenvalues --- 1.00293 1.025211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.09882 -2.09882 Cosine: 0.960 > 0.500 Length: 1.042 GDIIS step was calculated using 2 of the last 20 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.08387275 RMS(Int)= 0.00358084 Iteration 2 RMS(Cart)= 0.00906688 RMS(Int)= 0.00003262 Iteration 3 RMS(Cart)= 0.00008194 RMS(Int)= 0.00002267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06579 -0.00078 0.00053 0.00148 0.00200 3.06779 R2 3.11228 -0.00544 0.00144 0.00477 0.00622 3.11850 R3 3.01451 -0.00132 -0.00099 -0.00352 -0.00451 3.01000 R4 2.77622 0.00073 -0.00005 0.00056 0.00051 2.77674 R5 3.07163 0.00184 -0.00039 0.00006 -0.00033 3.07130 R6 3.04398 -0.00340 0.00041 0.00105 0.00146 3.04543 R7 3.03798 0.00165 -0.00091 0.00214 0.00123 3.03921 R8 2.77862 0.00002 -0.00004 0.00046 0.00043 2.77904 R9 3.06529 -0.00111 -0.00130 -0.00388 -0.00518 3.06011 R10 3.01546 0.00029 -0.00118 0.00062 -0.00056 3.01489 R11 3.01978 -0.00181 -0.00058 0.00003 -0.00056 3.01923 R12 2.81051 -0.00071 0.00089 0.00208 0.00297 2.81348 R13 2.72789 0.00005 0.00040 0.00035 0.00075 2.72864 R14 1.87399 -0.00111 0.00114 0.00454 0.00569 1.87967 R15 1.84046 0.00020 -0.00004 0.00130 0.00126 1.84172 R16 1.83891 -0.00010 -0.00011 0.00069 0.00057 1.83949 R17 1.83835 -0.00028 -0.00010 0.00074 0.00064 1.83899 R18 2.64957 -0.00002 0.00021 0.00026 0.00047 2.65004 R19 1.83323 0.00016 -0.00004 0.00017 0.00013 1.83336 R20 2.67098 0.00038 0.00019 0.00017 0.00036 2.67134 R21 1.83207 0.00009 -0.00004 0.00013 0.00009 1.83216 R22 2.68362 -0.00123 -0.00027 -0.00020 -0.00045 2.68317 R23 2.72795 -0.00064 -0.00003 0.00026 0.00020 2.72815 R24 2.30071 -0.00004 0.00015 -0.00007 0.00008 2.30080 R25 2.73320 0.00067 0.00071 0.00077 0.00149 2.73468 R26 2.60069 -0.00135 0.00009 -0.00086 -0.00077 2.59992 R27 2.63898 -0.00005 -0.00019 0.00011 -0.00009 2.63889 R28 2.58942 0.00012 0.00013 0.00030 0.00043 2.58985 R29 2.60712 0.00097 -0.00009 0.00097 0.00088 2.60799 R30 1.91738 -0.00057 0.00018 0.00067 0.00085 1.91824 R31 2.70713 -0.00057 -0.00044 0.00082 0.00038 2.70751 R32 2.43523 -0.00035 0.00030 -0.00041 -0.00011 2.43511 R33 2.61680 -0.00021 -0.00001 0.00021 0.00020 2.61701 R34 2.46524 0.00025 0.00017 -0.00018 -0.00001 2.46522 R35 2.88303 -0.00158 0.00124 -0.00136 -0.00012 2.88291 R36 2.06879 0.00022 -0.00021 0.00026 0.00005 2.06883 R37 2.07155 0.00020 0.00017 0.00003 0.00020 2.07175 R38 2.91641 -0.00018 0.00025 0.00016 0.00045 2.91686 R39 2.07337 0.00000 -0.00005 -0.00008 -0.00012 2.07325 R40 2.93194 -0.00037 -0.00228 -0.00028 -0.00258 2.92935 R41 2.07101 0.00004 -0.00007 0.00014 0.00007 2.07108 R42 2.90273 -0.00010 -0.00043 -0.00048 -0.00091 2.90182 R43 2.07994 0.00014 -0.00010 0.00011 0.00001 2.07995 R44 2.07734 0.00005 0.00002 0.00032 0.00034 2.07769 R45 2.61238 0.00022 0.00007 0.00018 0.00025 2.61263 R46 2.77045 0.00005 -0.00003 0.00046 0.00042 2.77087 R47 2.05815 -0.00018 -0.00044 0.00007 -0.00037 2.05778 R48 2.04638 -0.00023 0.00005 0.00020 0.00025 2.04662 A1 1.73688 0.00131 -0.00060 -0.00496 -0.00556 1.73131 A2 1.77715 0.00060 0.00056 0.00779 0.00835 1.78549 A3 2.00844 -0.00105 -0.00058 -0.00561 -0.00621 2.00224 A4 1.84210 -0.00200 -0.00132 -0.00249 -0.00380 1.83830 A5 1.96682 0.00014 0.00016 0.00219 0.00234 1.96916 A6 2.08968 0.00101 0.00141 0.00222 0.00363 2.09331 A7 1.73931 -0.00055 -0.00299 -0.00031 -0.00329 1.73602 A8 1.82564 0.00067 0.00131 -0.00318 -0.00187 1.82377 A9 1.98727 -0.00017 0.00163 0.00335 0.00497 1.99225 A10 1.74992 0.00034 -0.00044 0.00252 0.00208 1.75200 A11 2.05155 -0.00003 -0.00021 -0.00365 -0.00386 2.04769 A12 2.06471 -0.00021 0.00019 0.00090 0.00108 2.06579 A13 1.79583 0.00046 0.00153 0.00595 0.00748 1.80330 A14 1.78689 0.00028 0.00115 -0.00074 0.00041 1.78730 A15 1.97213 -0.00120 -0.00153 -0.00170 -0.00324 1.96890 A16 1.79099 -0.00040 0.00046 -0.00113 -0.00068 1.79032 A17 2.03756 -0.00003 -0.00071 -0.00038 -0.00109 2.03648 A18 2.04564 0.00095 -0.00037 -0.00119 -0.00156 2.04408 A19 2.26124 -0.00362 -0.00653 -0.01007 -0.01660 2.24464 A20 2.23182 -0.00357 -0.00460 0.00067 -0.00392 2.22790 A21 2.07454 0.00033 0.00083 0.00048 0.00131 2.07585 A22 1.97140 0.00027 0.00045 -0.00240 -0.00194 1.96946 A23 1.98741 -0.00060 0.00072 -0.00337 -0.00265 1.98476 A24 1.95784 -0.00012 -0.00040 0.00058 0.00018 1.95803 A25 1.94444 -0.00009 -0.00088 0.00074 -0.00014 1.94430 A26 1.88579 -0.00026 -0.00012 -0.00060 -0.00073 1.88506 A27 1.89496 0.00005 -0.00013 -0.00000 -0.00013 1.89482 A28 1.91500 -0.00021 0.00165 0.00005 0.00147 1.91647 A29 2.25729 -0.00167 -0.00028 -0.00171 -0.00200 2.25529 A30 2.18193 0.00139 -0.00067 0.00207 0.00139 2.18332 A31 1.82704 0.00026 0.00018 -0.00005 0.00012 1.82717 A32 2.01244 0.00010 -0.00010 -0.00057 -0.00068 2.01175 A33 2.12749 -0.00033 0.00057 -0.00087 -0.00032 2.12717 A34 2.12527 0.00018 -0.00067 -0.00022 -0.00090 2.12437 A35 2.12169 0.00055 -0.00021 0.00020 -0.00001 2.12168 A36 1.83572 0.00002 -0.00006 -0.00001 -0.00007 1.83565 A37 1.88823 -0.00135 -0.00308 0.00137 -0.00171 1.88653 A38 1.91281 0.00116 0.00070 0.00066 0.00136 1.91417 A39 1.89421 -0.00004 -0.00057 -0.00044 -0.00101 1.89320 A40 1.92645 -0.00015 0.00164 -0.00271 -0.00106 1.92539 A41 1.93969 0.00039 0.00095 0.00096 0.00191 1.94160 A42 1.90205 0.00001 0.00031 0.00021 0.00052 1.90256 A43 1.89783 -0.00092 -0.00072 -0.00055 -0.00124 1.89660 A44 1.82508 -0.00003 0.00097 0.00005 0.00095 1.82602 A45 1.95059 0.00050 0.00006 -0.00025 -0.00018 1.95041 A46 2.00476 0.00015 -0.00101 -0.00080 -0.00179 2.00298 A47 1.88617 0.00034 0.00062 0.00006 0.00068 1.88685 A48 1.90034 -0.00002 0.00007 0.00146 0.00154 1.90188 A49 1.91684 -0.00092 -0.00142 -0.00114 -0.00251 1.91433 A50 1.86005 0.00072 -0.00113 0.00053 -0.00072 1.85932 A51 1.87989 -0.00019 -0.00043 0.00047 0.00008 1.87997 A52 1.96683 -0.00049 0.00174 -0.00135 0.00045 1.96727 A53 1.91129 0.00079 -0.00078 0.00185 0.00103 1.91232 A54 1.92646 0.00007 0.00191 -0.00036 0.00157 1.92803 A55 1.99926 0.00004 -0.00019 0.00073 0.00057 1.99984 A56 1.96730 -0.00001 0.00059 -0.00071 -0.00009 1.96721 A57 1.95166 0.00005 -0.00036 0.00017 -0.00020 1.95146 A58 1.75681 0.00029 -0.00037 0.00100 0.00056 1.75737 A59 1.88429 -0.00012 0.00063 -0.00097 -0.00034 1.88396 A60 1.89227 -0.00025 -0.00029 -0.00022 -0.00050 1.89176 A61 1.95286 0.00024 0.00012 0.00043 0.00057 1.95342 A62 1.87796 0.00075 -0.00023 0.00097 0.00076 1.87872 A63 1.94839 -0.00022 0.00032 0.00019 0.00049 1.94888 A64 1.76778 -0.00097 -0.00119 -0.00057 -0.00186 1.76592 A65 1.95703 0.00033 0.00047 0.00002 0.00052 1.95756 A66 1.95097 -0.00016 0.00036 -0.00109 -0.00069 1.95029 A67 2.27200 -0.00036 0.00038 -0.00090 -0.00053 2.27147 A68 1.86911 0.00028 -0.00019 0.00037 0.00018 1.86929 A69 2.14168 0.00008 -0.00018 0.00065 0.00047 2.14215 A70 2.11116 -0.00025 0.00014 -0.00032 -0.00018 2.11097 A71 2.18703 0.00001 -0.00025 0.00047 0.00022 2.18725 A72 1.98500 0.00025 0.00011 -0.00014 -0.00004 1.98496 A73 1.91642 -0.00027 0.00012 -0.00036 -0.00024 1.91618 A74 2.26953 0.00060 -0.00028 0.00063 0.00035 2.26988 A75 2.09718 -0.00033 0.00015 -0.00027 -0.00013 2.09705 A76 2.20791 -0.00064 0.00025 0.00012 0.00038 2.20829 A77 1.98372 -0.00001 -0.00040 -0.00085 -0.00125 1.98247 A78 2.09149 0.00066 0.00015 0.00071 0.00086 2.09235 A79 1.97646 -0.00028 -0.00004 0.00006 0.00002 1.97648 A80 2.10196 0.00025 0.00008 0.00002 0.00010 2.10206 A81 2.20471 0.00003 -0.00005 -0.00010 -0.00016 2.20455 D1 -3.00763 -0.00108 0.01447 -0.00628 0.00817 -2.99946 D2 1.38672 0.00052 0.01589 -0.00421 0.01168 1.39841 D3 -0.90134 -0.00056 0.01401 -0.00950 0.00453 -0.89680 D4 -1.96998 -0.00231 -0.04448 -0.05534 -0.09983 -2.06980 D5 -0.13381 -0.00172 -0.04442 -0.04930 -0.09371 -0.22753 D6 2.17689 -0.00191 -0.04352 -0.04675 -0.09026 2.08663 D7 2.48186 -0.00119 -0.01889 -0.04282 -0.06174 2.42012 D8 0.67535 -0.00224 -0.01806 -0.03940 -0.05746 0.61789 D9 -1.56411 -0.00136 -0.01817 -0.04191 -0.06006 -1.62418 D10 -1.68402 -0.00137 -0.03248 -0.07606 -0.10855 -1.79257 D11 0.11996 -0.00102 -0.03356 -0.07424 -0.10780 0.01216 D12 2.39955 -0.00088 -0.03109 -0.07320 -0.10428 2.29526 D13 -2.93963 0.00018 0.02293 0.01693 0.03985 -2.89978 D14 1.47783 -0.00046 0.02239 0.01973 0.04211 1.51995 D15 -0.78462 -0.00045 0.02265 0.01890 0.04156 -0.74306 D16 1.34176 -0.00056 0.01290 -0.01172 0.00118 1.34294 D17 3.13776 -0.00088 0.00991 -0.01204 -0.00213 3.13562 D18 -0.89148 -0.00077 0.00939 -0.01414 -0.00475 -0.89623 D19 -2.57896 -0.00083 0.02524 0.07953 0.10478 -2.47418 D20 1.84999 -0.00062 0.02395 0.07921 0.10315 1.95315 D21 -0.36637 -0.00128 0.02451 0.08220 0.10671 -0.25966 D22 1.55728 -0.00096 0.01228 -0.00130 0.01098 1.56826 D23 -2.87481 -0.00065 0.01410 -0.00065 0.01345 -2.86136 D24 -0.61287 0.00024 0.01350 -0.00344 0.01006 -0.60281 D25 -2.56824 0.00017 0.01521 0.01342 0.02863 -2.53961 D26 1.85698 -0.00028 0.01310 0.00764 0.02074 1.87772 D27 -0.39997 -0.00057 0.01391 0.00994 0.02385 -0.37612 D28 2.85297 0.00011 -0.01122 -0.02663 -0.03786 2.81511 D29 0.75162 0.00043 -0.01177 -0.02456 -0.03633 0.71529 D30 -1.32374 -0.00023 -0.01222 -0.02493 -0.03714 -1.36088 D31 1.42138 -0.00018 0.00562 -0.00990 -0.00426 1.41712 D32 -2.86673 0.00021 0.00542 -0.00862 -0.00322 -2.86994 D33 -0.72951 -0.00009 0.00521 -0.00930 -0.00409 -0.73360 D34 -1.28808 -0.00042 -0.00202 0.00449 0.00242 -1.28566 D35 3.06809 0.00020 -0.00055 0.00443 0.00393 3.07202 D36 0.92136 0.00004 -0.00105 0.00501 0.00396 0.92532 D37 -2.60406 0.00048 0.01583 0.00380 0.01964 -2.58442 D38 -0.45458 0.00015 0.01481 0.00259 0.01741 -0.43716 D39 1.59846 0.00035 0.01549 0.00423 0.01971 1.61817 D40 2.15527 -0.00103 -0.01832 -0.00410 -0.02242 2.13285 D41 0.01980 -0.00035 -0.01890 -0.00213 -0.02106 -0.00126 D42 -2.04756 -0.00071 -0.02032 -0.00223 -0.02255 -2.07011 D43 0.54340 -0.00057 -0.00581 0.01670 0.01087 0.55427 D44 -1.49413 0.00001 -0.00591 0.01752 0.01162 -1.48251 D45 2.66393 -0.00031 -0.00579 0.01612 0.01033 2.67426 D46 -2.82580 -0.00065 -0.01105 0.01875 0.00769 -2.81811 D47 1.41986 -0.00007 -0.01115 0.01957 0.00844 1.42830 D48 -0.70527 -0.00039 -0.01103 0.01817 0.00715 -0.69812 D49 -0.21916 0.00003 -0.00484 0.00805 0.00321 -0.21595 D50 2.95242 -0.00005 -0.00516 0.00369 -0.00147 2.95095 D51 3.11466 -0.00007 -0.00035 0.00604 0.00569 3.12035 D52 0.00306 -0.00016 -0.00066 0.00168 0.00102 0.00407 D53 -2.95907 0.00035 0.00360 -0.00377 -0.00017 -2.95923 D54 0.19350 0.00029 0.00549 -0.00210 0.00340 0.19689 D55 0.00111 0.00002 -0.00059 -0.00240 -0.00299 -0.00189 D56 -3.12951 -0.00004 0.00130 -0.00073 0.00057 -3.12894 D57 -3.10603 -0.00002 -0.00108 -0.00013 -0.00121 -3.10724 D58 0.00149 0.00008 -0.00071 0.00481 0.00410 0.00559 D59 -0.16381 -0.00031 -0.00225 -0.00923 -0.01148 -0.17530 D60 2.94371 -0.00021 -0.00189 -0.00428 -0.00618 2.93753 D61 -0.02675 -0.00011 0.00073 -0.00317 -0.00244 -0.02920 D62 3.12739 -0.00028 0.00059 -0.00192 -0.00133 3.12606 D63 -2.96925 0.00024 0.00175 0.00599 0.00774 -2.96151 D64 0.18489 0.00007 0.00161 0.00724 0.00885 0.19374 D65 3.12315 -0.00012 -0.00120 -0.00466 -0.00587 3.11728 D66 -0.02118 0.00017 -0.00040 -0.00024 -0.00064 -0.02181 D67 0.03759 -0.00002 -0.00016 0.00098 0.00082 0.03841 D68 -3.11725 0.00015 -0.00002 -0.00035 -0.00037 -3.11762 D69 0.00660 -0.00023 -0.00196 -0.00089 -0.00285 0.00376 D70 -3.12329 -0.00012 -0.00066 -0.00098 -0.00164 -3.12493 D71 -0.00473 0.00013 0.00157 0.00204 0.00361 -0.00112 D72 3.12513 0.00019 -0.00046 0.00025 -0.00020 3.12492 D73 0.85695 -0.00063 -0.01158 0.00426 -0.00728 0.84967 D74 2.92771 -0.00066 -0.01285 0.00330 -0.00959 2.91813 D75 -1.20404 -0.00033 -0.00975 0.00326 -0.00650 -1.21054 D76 2.94976 -0.00014 -0.01165 0.00431 -0.00730 2.94245 D77 -1.26266 -0.00017 -0.01292 0.00335 -0.00961 -1.27227 D78 0.88876 0.00016 -0.00982 0.00330 -0.00652 0.88224 D79 -1.22097 0.00002 -0.00952 0.00338 -0.00610 -1.22706 D80 0.84980 -0.00000 -0.01079 0.00242 -0.00841 0.84139 D81 3.00123 0.00033 -0.00769 0.00237 -0.00532 2.99591 D82 2.81610 0.00053 -0.00443 -0.00140 -0.00584 2.81026 D83 0.70081 0.00033 -0.00481 -0.00156 -0.00638 0.69443 D84 -1.28040 0.00053 -0.00454 -0.00141 -0.00595 -1.28636 D85 -1.38847 -0.00055 -0.00522 -0.00249 -0.00772 -1.39619 D86 2.77942 -0.00074 -0.00560 -0.00265 -0.00826 2.77116 D87 0.79821 -0.00054 -0.00533 -0.00251 -0.00783 0.79038 D88 0.72894 -0.00003 -0.00505 -0.00186 -0.00691 0.72204 D89 -1.38635 -0.00022 -0.00543 -0.00202 -0.00745 -1.39380 D90 2.91562 -0.00002 -0.00516 -0.00187 -0.00702 2.90860 D91 -1.57682 -0.00013 0.01601 -0.00011 0.01591 -1.56091 D92 0.41914 0.00031 0.01516 0.00087 0.01602 0.43516 D93 2.50162 -0.00029 0.01511 -0.00073 0.01438 2.51600 D94 2.60270 0.00082 0.01748 0.00174 0.01922 2.62193 D95 -1.68452 0.00126 0.01662 0.00272 0.01934 -1.66519 D96 0.39796 0.00066 0.01658 0.00113 0.01769 0.41566 D97 0.45975 0.00010 0.01586 0.00056 0.01641 0.47615 D98 2.45571 0.00054 0.01501 0.00154 0.01652 2.47222 D99 -1.74499 -0.00006 0.01496 -0.00005 0.01488 -1.73012 D100 -0.74612 -0.00022 -0.00681 -0.00011 -0.00692 -0.75305 D101 -2.79735 -0.00034 -0.00630 -0.00071 -0.00699 -2.80434 D102 1.39902 -0.00009 -0.00633 0.00009 -0.00623 1.39279 D103 1.39169 -0.00000 -0.00697 0.00102 -0.00594 1.38576 D104 -0.65953 -0.00012 -0.00646 0.00043 -0.00601 -0.66554 D105 -2.74635 0.00013 -0.00649 0.00122 -0.00524 -2.75159 D106 -2.91635 -0.00009 -0.00654 0.00031 -0.00624 -2.92259 D107 1.31561 -0.00021 -0.00603 -0.00028 -0.00631 1.30930 D108 -0.77120 0.00004 -0.00606 0.00051 -0.00554 -0.77675 D109 -0.00607 0.00024 0.00164 -0.00056 0.00108 -0.00499 D110 3.12517 0.00016 0.00049 -0.00047 0.00001 3.12518 D111 -3.12043 0.00018 0.00134 -0.00449 -0.00315 -3.12358 D112 0.01081 0.00009 0.00018 -0.00440 -0.00422 0.00659 D113 -0.01717 -0.00002 -0.00019 0.00663 0.00645 -0.01072 D114 3.13715 0.00009 0.00123 0.00653 0.00776 -3.13827 D115 3.12730 -0.00033 -0.00103 0.00199 0.00095 3.12825 D116 -0.00157 -0.00022 0.00038 0.00189 0.00227 0.00070 Item Value Threshold Converged? Maximum Force 0.005438 0.002500 NO RMS Force 0.000817 0.001667 YES Maximum Displacement 0.547265 0.010000 NO RMS Displacement 0.083473 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.927402 0.000000 3 P 2.934309 5.413865 0.000000 4 O 1.623406 1.625263 3.818614 0.000000 5 O 1.650237 4.096387 1.619343 2.493007 0.000000 6 O 3.667775 1.611574 5.716733 2.469863 4.751279 7 O 1.592825 3.495544 3.087400 2.504867 2.578746 8 O 3.054480 1.608279 5.908404 2.556648 4.601128 9 O 4.034060 6.605502 1.595412 4.987093 2.521547 10 O 3.806273 5.598098 1.597706 4.074857 2.507291 11 O 8.985131 7.108978 10.588637 8.099514 10.082991 12 O 8.374731 6.269076 9.712938 7.160252 9.178777 13 O 5.692282 4.311709 7.020732 4.840225 6.589435 14 O 1.469385 3.442998 3.935872 2.605686 2.600691 15 O 4.020337 1.470605 6.338831 2.599937 4.919456 16 O 3.223898 5.789127 1.488829 4.351824 2.590013 17 O 7.967725 8.290265 9.152322 8.445246 9.122214 18 N 6.911483 6.023248 8.163617 6.495581 7.941125 19 N 4.839694 4.408611 6.542632 4.753977 6.106956 20 N 5.755516 6.129375 7.295416 6.256551 7.032710 21 N 8.249032 7.827798 9.349982 8.186155 9.308128 22 C 5.079585 2.633250 7.134365 3.839830 6.184235 23 C 6.928700 5.570061 8.227755 6.188411 7.886056 24 C 5.941334 3.904173 7.519347 4.762621 6.849131 25 C 7.599801 5.727592 9.272480 6.698312 8.706884 26 C 7.392638 5.181080 9.052268 6.224898 8.377304 27 C 6.115222 5.573266 7.532841 5.958683 7.268017 28 C 6.954364 7.120098 8.270115 7.315885 8.147365 29 C 7.057047 6.808191 8.332486 7.119342 8.200263 30 C 4.699549 4.858796 6.462636 5.033123 6.043152 31 C 8.135487 7.398488 9.225910 7.834253 9.136661 32 H 2.180943 4.453559 2.599118 3.308211 2.613009 33 H 3.156683 2.190289 6.087357 2.903770 4.668654 34 H 4.443024 6.164480 2.152750 4.720106 3.313209 35 H 4.254975 7.019861 2.160041 5.439697 2.957319 36 H 9.223806 7.501232 10.873128 8.476441 10.394519 37 H 8.504613 6.271298 9.811312 7.169895 9.220793 38 H 4.212445 3.522056 5.991667 3.889214 5.445195 39 H 5.514833 2.752565 7.603579 4.095769 6.530415 40 H 5.383342 3.011583 7.673400 4.349937 6.684272 41 H 7.667907 6.389953 8.667592 6.896265 8.467178 42 H 6.060486 4.109941 7.335458 4.763436 6.730439 43 H 7.229996 5.334096 9.169580 6.419268 8.489531 44 H 7.694517 5.197990 9.596114 6.451614 8.761698 45 H 3.842207 4.254510 5.862821 4.334093 5.280529 46 H 9.001984 8.125984 9.978922 8.591936 9.931454 6 7 8 9 10 6 O 0.000000 7 O 3.556729 0.000000 8 O 2.473437 3.419810 0.000000 9 O 7.127374 4.496846 7.075005 0.000000 10 O 5.668261 3.901536 6.457090 2.491618 0.000000 11 O 5.674664 8.161290 7.215553 12.162750 10.323374 12 O 4.845746 7.839962 6.964630 11.210666 9.117264 13 O 2.705646 4.871015 4.780384 8.589352 6.722526 14 O 4.530891 2.651837 3.040674 4.651961 5.043036 15 O 2.633551 4.864712 2.645043 7.352648 6.363206 16 O 5.859226 2.679413 5.986694 2.625857 2.633964 17 O 7.459749 6.573192 7.396347 10.495410 9.803845 18 N 4.562663 5.712369 5.944990 9.753467 8.111982 19 N 3.391600 3.662916 3.920714 8.065632 6.897688 20 N 5.514199 4.476254 5.170318 8.646764 8.041105 21 N 6.530058 6.857685 7.415724 10.884720 9.513239 22 C 1.443935 4.909382 3.264427 8.553408 6.980550 23 C 3.994482 5.957661 5.811181 9.815832 7.962078 24 C 2.404228 5.484038 4.615678 9.015672 7.134690 25 C 4.278105 6.834035 5.880693 10.834806 9.049542 26 C 3.791329 6.891237 5.695705 10.559132 8.662281 27 C 4.334454 4.844855 5.202025 9.088474 7.740346 28 C 6.247231 5.574303 6.300702 9.677849 8.853609 29 C 5.666721 5.679750 6.252473 9.842334 8.659080 30 C 4.238969 3.488469 3.999234 7.876478 7.121248 31 C 5.956945 6.831765 7.223333 10.802936 9.190864 32 H 4.459678 0.994679 4.392960 3.979718 3.585352 33 H 3.374195 3.827309 0.974594 7.083266 6.780264 34 H 6.003450 4.208697 6.990885 3.064156 0.973152 35 H 7.604566 4.674836 7.286144 0.973415 3.359429 36 H 6.104961 8.307781 7.412949 12.454919 10.722357 37 H 4.971528 8.129296 7.135944 11.252022 9.122744 38 H 2.406887 3.200494 3.312477 7.530346 6.225851 39 H 2.085156 5.620745 3.609924 8.927329 7.370292 40 H 2.071237 5.127331 3.082258 9.097658 7.704922 41 H 4.781838 6.669025 6.784678 10.248274 8.234530 42 H 2.726036 5.721659 5.133829 8.781734 6.735543 43 H 4.044720 6.506441 5.221793 10.710602 9.126959 44 H 4.042981 7.366063 5.649717 11.056803 9.267546 45 H 3.986301 2.826466 3.248084 7.194708 6.669879 46 H 6.611551 7.727338 8.079839 11.561251 9.805697 11 12 13 14 15 11 O 0.000000 12 O 2.687502 0.000000 13 O 3.606151 3.129383 0.000000 14 O 9.775853 9.356528 6.739595 0.000000 15 O 7.685730 6.533971 5.217238 4.336866 0.000000 16 O 10.227957 9.697710 6.779698 4.164367 6.950893 17 O 7.119348 8.835622 6.455633 8.309321 9.651777 18 N 3.200051 4.317383 2.329279 7.801225 7.119810 19 N 5.025671 5.723782 2.871203 5.510963 5.740359 20 N 6.748442 7.951879 5.205625 6.038628 7.515893 21 N 4.543351 6.326949 4.561647 8.980219 9.040189 22 C 4.590006 3.743909 2.428003 5.816110 3.127951 23 C 2.479915 2.903006 1.419871 7.902138 6.453309 24 C 3.653999 2.457141 1.443676 6.899819 4.436656 25 C 1.402341 2.381619 2.346306 8.403271 6.372460 26 C 2.446928 1.413613 2.400149 8.249784 5.537832 27 C 4.258774 5.378766 2.861548 6.861116 6.822297 28 C 6.263009 7.790252 5.296710 7.378132 8.477571 29 C 4.940922 6.475299 4.186871 7.694369 8.095637 30 C 6.229972 7.083505 4.228693 5.096484 6.253980 31 C 3.481943 5.105738 3.652874 8.994078 8.504832 32 H 8.802074 8.511942 5.486458 3.153172 5.785093 33 H 8.119919 7.877122 5.753718 2.696280 2.883130 34 H 10.221185 9.068036 6.664204 5.737726 7.016724 35 H 12.613433 11.829077 9.090084 4.626251 7.828387 36 H 0.970173 3.642445 4.055731 9.943637 8.181748 37 H 3.593027 0.969540 3.680747 9.491676 6.335574 38 H 5.033140 5.251265 2.292253 5.017516 4.842757 39 H 5.156814 3.951368 3.370340 6.164546 2.684686 40 H 4.309387 4.108912 2.785575 5.918498 3.591912 41 H 2.623896 2.718741 2.091455 8.743905 7.207238 42 H 4.395731 2.537308 2.061113 7.138672 4.467851 43 H 2.079653 3.315772 2.683107 7.871483 6.028931 44 H 2.901787 2.086759 3.298591 8.406225 5.328826 45 H 6.943784 7.536385 4.649732 4.068695 5.655954 46 H 3.264415 4.909326 4.090353 9.925008 9.142339 16 17 18 19 20 16 O 0.000000 17 O 7.960110 0.000000 18 N 7.511729 4.605274 0.000000 19 N 5.863809 4.078950 2.490471 0.000000 20 N 6.264925 2.308553 4.099766 2.383713 0.000000 21 N 8.398259 3.062117 2.256044 3.571008 3.772663 22 C 7.239461 7.697191 4.295506 3.740016 5.979309 23 C 7.822778 6.012694 1.447132 3.183835 5.241728 24 C 7.530444 7.633181 3.537385 3.869559 6.238764 25 C 8.969483 6.668691 2.519499 3.904719 5.890551 26 C 8.996890 7.961151 3.691505 4.654381 6.883056 27 C 6.764150 3.605195 1.375816 1.370490 2.739769 28 C 7.179537 1.217529 3.611035 2.862500 1.432751 29 C 7.372173 2.386759 2.218794 2.416388 2.427676 30 C 5.617898 3.472709 3.659263 1.380091 1.288607 31 C 8.434908 4.272114 1.396441 3.547139 4.502817 32 H 1.811364 6.634417 6.142619 4.211548 4.703038 33 H 6.241415 7.959403 6.871091 4.748880 5.701250 34 H 2.695898 9.592843 7.900387 6.896952 8.003038 35 H 2.744381 10.408858 10.093929 8.268800 8.587390 36 H 10.394684 6.488989 3.081505 4.922030 6.352203 37 H 9.940431 9.682211 5.174477 6.366298 8.663042 38 H 5.517709 5.081109 2.804991 1.015087 3.280773 39 H 7.891848 8.752761 5.317709 4.811043 6.998316 40 H 7.635252 7.127236 4.097311 3.395693 5.452345 41 H 8.277288 6.627246 2.069976 4.124801 6.084142 42 H 7.505175 8.484577 4.305672 4.682455 7.065299 43 H 8.829230 6.180550 2.660994 3.426558 5.266651 44 H 9.618977 8.522083 4.536963 5.207767 7.359040 45 H 5.126592 4.365470 4.541431 2.071982 2.060221 46 H 9.237667 5.193833 2.157639 4.540134 5.582448 21 22 23 24 25 21 N 0.000000 22 C 6.376353 0.000000 23 C 3.627086 3.440933 0.000000 24 C 5.773186 1.525571 2.342933 0.000000 25 C 4.372807 3.253958 1.543537 2.384113 0.000000 26 C 5.771813 2.560624 2.370620 1.550147 1.535576 27 C 2.264001 4.367274 2.550446 4.058513 3.408782 28 C 2.584817 6.496157 4.965521 6.457100 5.655653 29 C 1.384860 5.711910 3.631571 5.398873 4.400139 30 C 4.075878 4.790205 4.534333 5.159879 5.178903 31 C 1.304541 5.644201 2.523476 4.812748 3.347367 32 H 7.088055 5.802254 6.504130 6.235519 7.518062 33 H 8.238864 4.151316 6.778646 5.550506 6.806064 34 H 9.204327 7.254684 7.808072 7.221199 9.010092 35 H 11.071086 9.046341 10.272197 9.575801 11.285636 36 H 3.969315 5.109488 2.814426 4.316055 1.936211 37 H 7.248020 3.872885 3.734465 2.732039 3.233505 38 H 4.351070 2.908915 3.037047 3.137825 3.752505 39 H 7.417896 1.094780 4.338788 2.164646 3.941527 40 H 5.977107 1.096323 3.470424 2.177480 3.023487 41 H 3.953394 4.236759 1.097115 2.894184 2.164977 42 H 6.560883 2.156034 3.051195 1.095968 3.275287 43 H 4.303339 3.049278 2.154235 2.710973 1.100663 44 H 6.512554 2.630237 3.343360 2.213027 2.194919 45 H 5.157802 4.754647 5.212726 5.393029 5.783223 46 H 2.132622 6.162310 2.796036 5.130746 3.494626 26 27 28 29 30 26 C 0.000000 27 C 4.497888 0.000000 28 C 6.868315 2.469398 0.000000 29 C 5.675173 1.382543 1.466284 0.000000 30 C 5.962623 2.323232 2.376150 2.708503 0.000000 31 C 4.697825 2.194826 3.577588 2.136699 4.444738 32 H 7.643610 5.262298 5.740544 5.942875 3.915873 33 H 6.601823 6.057603 6.927100 7.026046 4.622899 34 H 8.706863 7.597022 8.686891 8.444000 7.164304 35 H 11.104840 9.318811 9.666674 9.974429 7.917162 36 H 3.262431 4.020263 5.736486 4.461452 6.002030 37 H 1.952187 6.164519 8.602644 7.326366 7.713222 38 H 4.171057 2.092373 3.866322 3.332207 2.099539 39 H 2.916623 5.450529 7.557563 6.785807 5.796649 40 H 2.738441 4.015332 5.962335 5.261438 4.343033 41 H 2.752511 3.357570 5.664138 4.255818 5.453175 42 H 2.189123 4.894957 7.306289 6.236052 5.952956 43 H 2.153111 3.120894 5.158410 4.084174 4.562183 44 H 1.099464 5.188558 7.436593 6.342091 6.418242 45 H 6.352006 3.281618 3.368741 3.795949 1.088930 46 H 4.787562 3.223449 4.607069 3.195198 5.509641 31 32 33 34 35 31 C 0.000000 32 H 7.147702 0.000000 33 H 8.120738 4.738269 0.000000 34 H 8.883171 3.771248 7.400451 0.000000 35 H 11.100042 4.079224 7.214535 3.845307 0.000000 36 H 3.078102 8.916184 8.293839 10.601505 12.842619 37 H 6.034616 8.825679 8.008017 9.125995 11.919770 38 H 4.075448 3.885943 4.217207 6.294871 7.823634 39 H 6.638874 6.538625 4.353214 7.730350 9.463598 40 H 5.372857 6.042388 3.946411 7.978289 9.497243 41 H 2.698274 7.128243 7.758188 7.981073 10.758511 42 H 5.538809 6.417432 6.028272 6.811655 9.431298 43 H 3.546096 7.246537 6.101687 9.164252 11.088565 44 H 5.524389 8.196098 6.477834 9.407152 11.587504 45 H 5.456381 3.352218 3.742387 6.843334 7.192588 46 H 1.083027 8.035989 9.002274 9.448286 11.911403 36 37 38 39 40 36 H 0.000000 37 H 4.555720 0.000000 38 H 5.121319 5.779608 0.000000 39 H 5.766705 3.828087 3.969210 0.000000 40 H 4.667341 4.393971 2.779231 1.783911 0.000000 41 H 3.063903 3.560941 3.973383 5.027395 4.423478 42 H 5.152721 2.497985 3.864056 2.436904 3.072820 43 H 2.225299 4.056324 3.371429 3.787877 2.465776 44 H 3.655814 2.299550 4.715559 2.661082 2.630678 45 H 6.800060 8.063903 2.360168 5.661074 4.357254 46 H 2.908890 5.854499 4.956266 7.082025 5.968016 41 42 43 44 45 41 H 0.000000 42 H 3.289247 0.000000 43 H 3.049813 3.762974 0.000000 44 H 3.815931 2.817160 2.420119 0.000000 45 H 6.162101 6.115317 5.119679 6.709825 0.000000 46 H 2.575173 5.755208 3.945526 5.648422 6.502625 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.202388 -0.035390 -0.836304 2 15 0 1.261912 -2.159993 -1.375096 3 15 0 4.716378 0.838867 1.520321 4 8 0 2.469107 -1.454480 -0.546597 5 8 0 4.427157 -0.141791 0.264562 6 8 0 0.032311 -1.825027 -0.388664 7 8 0 2.171932 1.011139 -0.219840 8 8 0 0.952115 -1.141507 -2.580615 9 8 0 6.307988 0.946410 1.543814 10 8 0 4.413082 -0.107199 2.771574 11 8 0 -5.562074 -1.492840 0.502584 12 8 0 -4.049700 -3.338342 1.739320 13 8 0 -2.045745 -1.010513 1.140641 14 8 0 3.686672 0.136268 -2.212928 15 8 0 1.501138 -3.574287 -1.699475 16 8 0 3.960942 2.119208 1.438740 17 8 0 -3.011439 4.940954 -1.166449 18 7 0 -3.424643 0.852976 0.913514 19 7 0 -1.467339 1.210715 -0.584294 20 7 0 -1.376740 3.368003 -1.594237 21 7 0 -4.365518 2.887385 0.657250 22 6 0 -1.219536 -2.521061 -0.571324 23 6 0 -3.387363 -0.556375 1.239906 24 6 0 -2.026511 -2.390416 0.716733 25 6 0 -4.178641 -1.464656 0.274811 26 6 0 -3.506008 -2.818914 0.542284 27 6 0 -2.634054 1.565119 0.041338 28 6 0 -2.585725 3.817267 -0.970305 29 6 0 -3.213834 2.811299 -0.108043 30 6 0 -0.901405 2.190634 -1.374312 31 6 0 -4.462584 1.726564 1.244532 32 1 0 2.619736 1.745219 0.280146 33 1 0 1.603139 -1.181575 -3.304767 34 1 0 4.023032 0.393680 3.509142 35 1 0 6.634660 1.683947 0.998963 36 1 0 -5.950478 -0.706830 0.087172 37 1 0 -3.680610 -4.222492 1.887839 38 1 0 -0.960868 0.366761 -0.336038 39 1 0 -1.026004 -3.575480 -0.793335 40 1 0 -1.747974 -2.068859 -1.418785 41 1 0 -3.785079 -0.682034 2.254644 42 1 0 -1.548815 -2.976390 1.510198 43 1 0 -3.939834 -1.155547 -0.754209 44 1 0 -3.640096 -3.513559 -0.299329 45 1 0 0.031575 1.885459 -1.845676 46 1 0 -5.236798 1.421173 1.937551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1623484 0.0761919 0.0631408 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4138.6674153565 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49692235 A.U. after 17 cycles Convg = 0.8615D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004812080 RMS 0.000651751 Step number 22 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.26D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00258 0.00416 0.00618 0.00764 0.01172 Eigenvalues --- 0.01314 0.01407 0.01634 0.01971 0.02261 Eigenvalues --- 0.02294 0.02398 0.02453 0.02563 0.02583 Eigenvalues --- 0.02711 0.02862 0.02909 0.02969 0.03408 Eigenvalues --- 0.03667 0.04114 0.04409 0.04613 0.05195 Eigenvalues --- 0.05299 0.05401 0.05417 0.05468 0.05512 Eigenvalues --- 0.05553 0.05577 0.05759 0.05837 0.05977 Eigenvalues --- 0.06069 0.06563 0.07107 0.07553 0.08181 Eigenvalues --- 0.09382 0.09605 0.11697 0.12942 0.13492 Eigenvalues --- 0.13718 0.13872 0.14152 0.14845 0.15039 Eigenvalues --- 0.15196 0.15283 0.15611 0.15716 0.15999 Eigenvalues --- 0.16002 0.16011 0.16015 0.16024 0.16101 Eigenvalues --- 0.16292 0.16443 0.17256 0.17345 0.18282 Eigenvalues --- 0.19578 0.20218 0.21026 0.21491 0.21699 Eigenvalues --- 0.21963 0.22015 0.22562 0.23355 0.23538 Eigenvalues --- 0.23910 0.24313 0.24873 0.24995 0.25083 Eigenvalues --- 0.25321 0.25680 0.27335 0.27705 0.28397 Eigenvalues --- 0.28524 0.32824 0.33913 0.34065 0.34247 Eigenvalues --- 0.34263 0.34277 0.34366 0.36380 0.38509 Eigenvalues --- 0.39669 0.39779 0.41468 0.41714 0.43960 Eigenvalues --- 0.44535 0.46049 0.48163 0.50243 0.51099 Eigenvalues --- 0.51344 0.51498 0.54510 0.55366 0.56212 Eigenvalues --- 0.56706 0.59748 0.61529 0.62730 0.65021 Eigenvalues --- 0.67248 0.76944 0.77223 0.77318 0.79608 Eigenvalues --- 0.90042 0.92700 0.93342 0.94408 0.95477 Eigenvalues --- 0.95954 0.97299 0.98344 0.99778 0.99895 Eigenvalues --- 1.00315 1.024701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.15003 -0.63611 0.34021 -0.94096 -0.28036 DIIS coeff's: 0.03855 0.82768 -0.53532 -0.11683 0.37296 DIIS coeff's: -0.07777 0.22049 0.00751 -0.38777 0.22940 DIIS coeff's: -0.16537 0.01481 -0.22405 0.20554 -0.02934 DIIS coeff's: -0.01331 Cosine: 0.356 > 0.000 Length: 3.294 GDIIS step was calculated using 21 of the last 21 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.13946960 RMS(Int)= 0.00528717 Iteration 2 RMS(Cart)= 0.01450507 RMS(Int)= 0.00034999 Iteration 3 RMS(Cart)= 0.00019068 RMS(Int)= 0.00034614 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034614 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06779 -0.00093 0.00135 0.00011 0.00146 3.06926 R2 3.11850 -0.00481 -0.00042 0.00009 -0.00033 3.11816 R3 3.01000 -0.00158 -0.00229 -0.00229 -0.00459 3.00542 R4 2.77674 0.00115 0.00109 0.00126 0.00235 2.77908 R5 3.07130 0.00226 0.00341 0.00159 0.00500 3.07630 R6 3.04543 -0.00358 -0.00053 -0.00163 -0.00216 3.04328 R7 3.03921 0.00144 0.00114 0.00094 0.00208 3.04128 R8 2.77904 -0.00007 0.00050 0.00010 0.00059 2.77963 R9 3.06011 -0.00021 -0.00157 -0.00088 -0.00245 3.05767 R10 3.01489 0.00010 -0.00121 0.00029 -0.00091 3.01398 R11 3.01923 -0.00202 -0.00175 -0.00126 -0.00301 3.01622 R12 2.81348 -0.00100 0.00192 0.00004 0.00196 2.81544 R13 2.72864 0.00009 0.00353 0.00037 0.00390 2.73254 R14 1.87967 -0.00054 0.00283 0.00216 0.00499 1.88466 R15 1.84172 0.00011 0.00074 0.00083 0.00157 1.84329 R16 1.83949 -0.00030 0.00030 0.00008 0.00038 1.83987 R17 1.83899 -0.00057 0.00017 -0.00014 0.00003 1.83903 R18 2.65004 -0.00017 0.00120 -0.00000 0.00119 2.65123 R19 1.83336 0.00012 0.00020 0.00010 0.00030 1.83366 R20 2.67134 0.00015 0.00129 0.00010 0.00138 2.67272 R21 1.83216 0.00006 0.00020 -0.00016 0.00004 1.83221 R22 2.68317 -0.00084 -0.00110 0.00031 -0.00105 2.68212 R23 2.72815 -0.00037 0.00267 -0.00016 0.00193 2.73008 R24 2.30080 -0.00011 0.00090 -0.00030 0.00060 2.30140 R25 2.73468 0.00046 0.00480 0.00116 0.00596 2.74065 R26 2.59992 -0.00092 -0.00224 -0.00017 -0.00240 2.59751 R27 2.63889 -0.00007 -0.00053 0.00026 -0.00026 2.63864 R28 2.58985 0.00011 0.00000 0.00038 0.00034 2.59019 R29 2.60799 0.00083 0.00219 0.00137 0.00353 2.61153 R30 1.91824 -0.00078 0.00014 -0.00023 -0.00009 1.91814 R31 2.70751 -0.00071 -0.00150 -0.00060 -0.00206 2.70545 R32 2.43511 -0.00036 0.00064 -0.00059 0.00006 2.43517 R33 2.61701 -0.00027 -0.00082 -0.00020 -0.00103 2.61597 R34 2.46522 0.00024 0.00086 -0.00009 0.00077 2.46599 R35 2.88291 -0.00109 0.00193 -0.00230 -0.00037 2.88254 R36 2.06883 0.00014 0.00027 -0.00011 0.00017 2.06900 R37 2.07175 0.00003 -0.00037 -0.00011 -0.00047 2.07128 R38 2.91686 -0.00013 -0.00007 0.00112 0.00147 2.91833 R39 2.07325 -0.00005 -0.00088 -0.00001 -0.00089 2.07236 R40 2.92935 -0.00013 -0.00874 0.00116 -0.00767 2.92168 R41 2.07108 -0.00006 -0.00010 -0.00051 -0.00061 2.07047 R42 2.90182 -0.00004 -0.00335 0.00017 -0.00272 2.89909 R43 2.07995 0.00010 -0.00002 -0.00025 -0.00027 2.07968 R44 2.07769 -0.00003 0.00013 -0.00015 -0.00002 2.07767 R45 2.61263 0.00015 0.00151 -0.00022 0.00127 2.61390 R46 2.77087 -0.00012 -0.00033 0.00029 -0.00000 2.77087 R47 2.05778 -0.00013 -0.00140 0.00040 -0.00099 2.05679 R48 2.04662 -0.00031 -0.00030 0.00013 -0.00017 2.04645 A1 1.73131 -0.00008 -0.00223 -0.00653 -0.00880 1.72251 A2 1.78549 0.00119 0.00955 0.00566 0.01524 1.80074 A3 2.00224 -0.00095 -0.00824 -0.00318 -0.01141 1.99083 A4 1.83830 0.00008 -0.00287 0.00482 0.00200 1.84029 A5 1.96916 0.00036 0.00261 0.00296 0.00555 1.97471 A6 2.09331 -0.00044 0.00102 -0.00376 -0.00269 2.09062 A7 1.73602 -0.00020 -0.00445 -0.00084 -0.00531 1.73071 A8 1.82377 0.00031 0.00426 -0.00078 0.00340 1.82716 A9 1.99225 0.00000 0.00109 0.00128 0.00223 1.99448 A10 1.75200 0.00054 0.00246 0.00226 0.00477 1.75676 A11 2.04769 -0.00007 -0.00306 0.00025 -0.00276 2.04493 A12 2.06579 -0.00046 -0.00007 -0.00203 -0.00218 2.06361 A13 1.80330 0.00049 0.00528 0.00499 0.01019 1.81350 A14 1.78730 -0.00007 0.00444 -0.00602 -0.00165 1.78565 A15 1.96890 -0.00044 -0.00607 0.00061 -0.00544 1.96346 A16 1.79032 -0.00028 -0.00156 0.00080 -0.00085 1.78947 A17 2.03648 -0.00029 -0.00039 -0.00053 -0.00085 2.03563 A18 2.04408 0.00062 -0.00018 0.00007 -0.00006 2.04402 A19 2.24464 -0.00344 -0.02706 -0.00697 -0.03404 2.21060 A20 2.22790 -0.00032 -0.01531 0.00930 -0.00601 2.22188 A21 2.07585 -0.00031 -0.00051 -0.00026 -0.00076 2.07509 A22 1.96946 0.00021 -0.00062 0.00005 -0.00057 1.96888 A23 1.98476 -0.00089 -0.00118 -0.00504 -0.00622 1.97854 A24 1.95803 -0.00000 0.00004 0.00064 0.00068 1.95870 A25 1.94430 -0.00004 0.00195 -0.00160 0.00035 1.94465 A26 1.88506 -0.00012 -0.00134 0.00034 -0.00099 1.88407 A27 1.89482 0.00002 -0.00085 0.00004 -0.00081 1.89401 A28 1.91647 -0.00011 0.00712 0.00038 0.00358 1.92005 A29 2.25529 -0.00122 0.00089 -0.00101 -0.00015 2.25514 A30 2.18332 0.00101 -0.00465 0.00230 -0.00241 2.18091 A31 1.82717 0.00020 0.00164 -0.00093 0.00060 1.82776 A32 2.01175 0.00019 0.00087 -0.00001 0.00099 2.01274 A33 2.12717 -0.00028 -0.00164 0.00003 -0.00129 2.12588 A34 2.12437 0.00004 -0.00133 -0.00092 -0.00196 2.12241 A35 2.12168 0.00054 0.00106 0.00051 0.00159 2.12327 A36 1.83565 0.00008 0.00022 -0.00006 0.00006 1.83571 A37 1.88653 -0.00065 -0.00441 0.00149 -0.00291 1.88362 A38 1.91417 0.00066 -0.00017 -0.00115 -0.00117 1.91300 A39 1.89320 -0.00016 -0.00051 -0.00204 -0.00270 1.89050 A40 1.92539 0.00001 -0.00324 0.00134 -0.00174 1.92365 A41 1.94160 0.00015 0.00634 -0.00015 0.00606 1.94766 A42 1.90256 -0.00001 0.00186 0.00042 0.00229 1.90486 A43 1.89660 -0.00069 -0.00090 0.00016 -0.00019 1.89641 A44 1.82602 -0.00002 0.00519 0.00231 0.00616 1.83218 A45 1.95041 0.00044 0.00012 -0.00194 -0.00156 1.94885 A46 2.00298 0.00020 -0.00696 0.00015 -0.00621 1.99677 A47 1.88685 0.00015 -0.00033 -0.00107 -0.00164 1.88520 A48 1.90188 -0.00006 0.00297 0.00038 0.00350 1.90538 A49 1.91433 -0.00032 0.00234 0.00058 0.00341 1.91774 A50 1.85932 0.00043 -0.00330 -0.00019 -0.00498 1.85434 A51 1.87997 -0.00026 -0.00154 -0.00146 -0.00249 1.87748 A52 1.96727 -0.00065 -0.00291 0.00267 0.00057 1.96784 A53 1.91232 0.00057 -0.00190 -0.00249 -0.00482 1.90751 A54 1.92803 0.00022 0.00738 0.00080 0.00824 1.93627 A55 1.99984 -0.00003 -0.00162 0.00202 0.00078 2.00062 A56 1.96721 0.00004 0.00101 -0.00010 0.00113 1.96834 A57 1.95146 -0.00000 -0.00089 -0.00220 -0.00323 1.94823 A58 1.75737 0.00022 0.00100 -0.00010 0.00021 1.75758 A59 1.88396 -0.00001 0.00048 0.00102 0.00156 1.88551 A60 1.89176 -0.00020 0.00020 -0.00045 -0.00005 1.89171 A61 1.95342 0.00016 -0.00142 0.00107 -0.00018 1.95324 A62 1.87872 0.00050 0.00008 -0.00076 -0.00058 1.87814 A63 1.94888 -0.00016 -0.00006 0.00022 -0.00002 1.94886 A64 1.76592 -0.00069 -0.00331 -0.00034 -0.00444 1.76148 A65 1.95756 0.00024 0.00248 0.00029 0.00313 1.96068 A66 1.95029 -0.00007 0.00182 -0.00059 0.00163 1.95191 A67 2.27147 -0.00015 0.00090 -0.00040 0.00056 2.27202 A68 1.86929 0.00019 -0.00066 0.00088 0.00018 1.86947 A69 2.14215 -0.00004 -0.00003 -0.00048 -0.00059 2.14156 A70 2.11097 -0.00023 -0.00022 0.00010 -0.00020 2.11077 A71 2.18725 -0.00004 -0.00086 0.00016 -0.00078 2.18647 A72 1.98496 0.00028 0.00124 -0.00025 0.00097 1.98594 A73 1.91618 -0.00020 0.00009 -0.00040 -0.00036 1.91582 A74 2.26988 0.00047 0.00090 -0.00012 0.00083 2.27071 A75 2.09705 -0.00028 -0.00103 0.00052 -0.00049 2.09656 A76 2.20829 -0.00070 -0.00213 -0.00040 -0.00257 2.20571 A77 1.98247 0.00010 -0.00070 -0.00073 -0.00139 1.98108 A78 2.09235 0.00060 0.00282 0.00113 0.00400 2.09635 A79 1.97648 -0.00027 -0.00084 0.00051 -0.00047 1.97601 A80 2.10206 0.00024 0.00199 -0.00061 0.00130 2.10336 A81 2.20455 0.00003 -0.00094 0.00003 -0.00098 2.20357 D1 -2.99946 0.00051 0.03610 0.01264 0.04866 -2.95080 D2 1.39841 0.00016 0.03742 0.00804 0.04546 1.44386 D3 -0.89680 0.00044 0.03401 0.01060 0.04470 -0.85211 D4 -2.06980 -0.00191 -0.12481 -0.02610 -0.15091 -2.22072 D5 -0.22753 -0.00065 -0.11605 -0.02105 -0.13711 -0.36463 D6 2.08663 -0.00090 -0.11498 -0.01981 -0.13477 1.95186 D7 2.42012 -0.00041 -0.05194 -0.01242 -0.06434 2.35578 D8 0.61789 -0.00074 -0.05182 -0.00867 -0.06055 0.55734 D9 -1.62418 -0.00096 -0.05374 -0.01440 -0.06811 -1.69228 D10 -1.79257 -0.00088 -0.09833 -0.02529 -0.12366 -1.91623 D11 0.01216 -0.00031 -0.09600 -0.02333 -0.11945 -0.10729 D12 2.29526 -0.00066 -0.09237 -0.02570 -0.11791 2.17735 D13 -2.89978 0.00010 0.06092 0.01061 0.07145 -2.82832 D14 1.51995 -0.00029 0.05703 0.01111 0.06812 1.58806 D15 -0.74306 -0.00008 0.05706 0.01174 0.06890 -0.67416 D16 1.34294 -0.00073 0.01577 -0.01005 0.00570 1.34865 D17 3.13562 -0.00070 0.01281 -0.01044 0.00237 3.13800 D18 -0.89623 -0.00065 0.01086 -0.00958 0.00127 -0.89496 D19 -2.47418 -0.00063 0.05488 0.02205 0.07705 -2.39713 D20 1.95315 -0.00045 0.05393 0.02158 0.07543 2.02858 D21 -0.25966 -0.00091 0.05457 0.02528 0.07981 -0.17984 D22 1.56826 -0.00065 0.02208 -0.00423 0.01782 1.58608 D23 -2.86136 -0.00067 0.02772 -0.00892 0.01886 -2.84250 D24 -0.60281 -0.00029 0.02603 -0.00853 0.01747 -0.58534 D25 -2.53961 -0.00005 0.03310 0.00353 0.03669 -2.50291 D26 1.87772 -0.00047 0.02686 -0.00023 0.02657 1.90429 D27 -0.37612 -0.00029 0.02870 -0.00025 0.02846 -0.34766 D28 2.81511 0.00021 -0.03673 -0.00866 -0.04555 2.76957 D29 0.71529 0.00020 -0.03058 -0.01052 -0.04101 0.67428 D30 -1.36088 -0.00008 -0.03241 -0.00916 -0.04151 -1.40239 D31 1.41712 -0.00013 0.00442 -0.00215 0.00249 1.41962 D32 -2.86994 0.00015 0.00532 -0.00100 0.00406 -2.86588 D33 -0.73360 -0.00009 0.00570 -0.00332 0.00241 -0.73119 D34 -1.28566 -0.00032 -0.00586 -0.00121 -0.00750 -1.29316 D35 3.07202 0.00015 -0.00138 -0.00091 -0.00184 3.07018 D36 0.92532 -0.00000 -0.00365 0.00021 -0.00347 0.92185 D37 -2.58442 0.00031 0.06047 0.00908 0.06973 -2.51469 D38 -0.43716 0.00017 0.05482 0.01066 0.06582 -0.37135 D39 1.61817 0.00030 0.06143 0.01149 0.07283 1.69099 D40 2.13285 -0.00105 -0.06968 -0.00809 -0.07798 2.05487 D41 -0.00126 -0.00035 -0.06553 -0.01154 -0.07758 -0.07884 D42 -2.07011 -0.00070 -0.07161 -0.01162 -0.08332 -2.15343 D43 0.55427 -0.00055 -0.01776 0.00344 -0.01482 0.53945 D44 -1.48251 -0.00017 -0.01938 0.00034 -0.01865 -1.50116 D45 2.67426 -0.00033 -0.01836 0.00054 -0.01779 2.65647 D46 -2.81811 -0.00057 -0.03244 0.00564 -0.02725 -2.84536 D47 1.42830 -0.00018 -0.03406 0.00253 -0.03109 1.39721 D48 -0.69812 -0.00035 -0.03304 0.00274 -0.03022 -0.72835 D49 -0.21595 -0.00004 -0.00821 0.00253 -0.00566 -0.22161 D50 2.95095 -0.00009 -0.01618 0.00264 -0.01351 2.93744 D51 3.12035 -0.00016 0.00487 0.00032 0.00516 3.12551 D52 0.00407 -0.00020 -0.00310 0.00043 -0.00270 0.00137 D53 -2.95923 0.00039 0.01186 -0.00239 0.00956 -2.94967 D54 0.19689 0.00020 0.01531 0.00234 0.01771 0.21460 D55 -0.00189 0.00018 0.00044 -0.00075 -0.00035 -0.00223 D56 -3.12894 -0.00001 0.00389 0.00398 0.00780 -3.12114 D57 -3.10724 -0.00001 -0.00142 0.00254 0.00115 -3.10609 D58 0.00559 0.00004 0.00761 0.00244 0.01008 0.01567 D59 -0.17530 -0.00026 -0.00828 -0.00224 -0.01050 -0.18580 D60 2.93753 -0.00021 0.00075 -0.00234 -0.00157 2.93596 D61 -0.02920 -0.00010 -0.00418 -0.00457 -0.00876 -0.03795 D62 3.12606 -0.00032 -0.00823 -0.00439 -0.01264 3.11342 D63 -2.96151 0.00019 0.00265 0.00007 0.00278 -2.95873 D64 0.19374 -0.00003 -0.00139 0.00025 -0.00110 0.19264 D65 3.11728 0.00007 0.00131 0.00288 0.00418 3.12145 D66 -0.02181 0.00006 0.00534 -0.00006 0.00528 -0.01653 D67 0.03841 0.00004 -0.00246 0.00341 0.00095 0.03936 D68 -3.11762 0.00028 0.00179 0.00321 0.00502 -3.11259 D69 0.00376 -0.00006 -0.00441 -0.00044 -0.00488 -0.00112 D70 -3.12493 0.00000 -0.00194 -0.00093 -0.00289 -3.12782 D71 -0.00112 -0.00008 0.00244 0.00074 0.00320 0.00208 D72 3.12492 0.00012 -0.00115 -0.00432 -0.00548 3.11944 D73 0.84967 -0.00043 0.02348 -0.00073 0.02341 0.87308 D74 2.91813 -0.00051 0.01915 0.00112 0.01980 2.93792 D75 -1.21054 -0.00026 0.02511 0.00219 0.02729 -1.18325 D76 2.94245 -0.00002 0.01904 -0.00042 0.01920 2.96165 D77 -1.27227 -0.00010 0.01471 0.00143 0.01558 -1.25669 D78 0.88224 0.00015 0.02067 0.00250 0.02308 0.90532 D79 -1.22706 0.00008 0.02349 0.00092 0.02497 -1.20209 D80 0.84139 -0.00001 0.01916 0.00277 0.02136 0.86275 D81 2.99591 0.00025 0.02511 0.00384 0.02885 3.02476 D82 2.81026 0.00041 -0.02057 -0.00468 -0.02537 2.78489 D83 0.69443 0.00023 -0.02159 -0.00550 -0.02726 0.66716 D84 -1.28636 0.00037 -0.02251 -0.00531 -0.02783 -1.31419 D85 -1.39619 -0.00035 -0.02202 -0.00285 -0.02493 -1.42112 D86 2.77116 -0.00052 -0.02304 -0.00367 -0.02682 2.74434 D87 0.79038 -0.00039 -0.02396 -0.00349 -0.02739 0.76299 D88 0.72204 -0.00006 -0.02496 -0.00386 -0.02869 0.69335 D89 -1.39380 -0.00023 -0.02597 -0.00467 -0.03057 -1.42437 D90 2.90860 -0.00010 -0.02689 -0.00449 -0.03114 2.87746 D91 -1.56091 0.00004 0.05179 0.00816 0.06003 -1.50088 D92 0.43516 0.00030 0.04964 0.00753 0.05694 0.49210 D93 2.51600 -0.00007 0.05095 0.00678 0.05769 2.57369 D94 2.62193 0.00053 0.05272 0.00599 0.05877 2.68070 D95 -1.66519 0.00080 0.05057 0.00537 0.05568 -1.60950 D96 0.41566 0.00042 0.05189 0.00461 0.05644 0.47209 D97 0.47615 0.00009 0.05192 0.00673 0.05850 0.53466 D98 2.47222 0.00035 0.04977 0.00611 0.05541 2.52764 D99 -1.73012 -0.00002 0.05109 0.00535 0.05617 -1.67395 D100 -0.75305 -0.00021 -0.02006 -0.00237 -0.02248 -0.77552 D101 -2.80434 -0.00026 -0.01713 -0.00312 -0.02001 -2.82435 D102 1.39279 -0.00011 -0.01894 -0.00300 -0.02186 1.37094 D103 1.38576 -0.00009 -0.02090 -0.00008 -0.02087 1.36489 D104 -0.66554 -0.00014 -0.01796 -0.00083 -0.01840 -0.68394 D105 -2.75159 0.00001 -0.01978 -0.00071 -0.02025 -2.77184 D106 -2.92259 -0.00008 -0.01976 0.00085 -0.01907 -2.94165 D107 1.30930 -0.00013 -0.01683 0.00010 -0.01660 1.29270 D108 -0.77675 0.00002 -0.01864 0.00022 -0.01845 -0.79520 D109 -0.00499 0.00017 0.00479 -0.00001 0.00477 -0.00022 D110 3.12518 0.00012 0.00258 0.00042 0.00302 3.12821 D111 -3.12358 0.00013 -0.00244 0.00008 -0.00238 -3.12595 D112 0.00659 0.00008 -0.00465 0.00051 -0.00413 0.00247 D113 -0.01072 -0.00021 -0.00039 -0.00433 -0.00473 -0.01544 D114 -3.13827 -0.00014 0.00230 -0.00485 -0.00256 -3.14083 D115 3.12825 -0.00020 -0.00466 -0.00124 -0.00589 3.12236 D116 0.00070 -0.00014 -0.00197 -0.00177 -0.00372 -0.00303 Item Value Threshold Converged? Maximum Force 0.004812 0.002500 NO RMS Force 0.000652 0.001667 YES Maximum Displacement 0.635812 0.010000 NO RMS Displacement 0.145620 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.906064 0.000000 3 P 2.928643 5.473416 0.000000 4 O 1.624180 1.627910 3.873914 0.000000 5 O 1.650061 4.079907 1.618049 2.484093 0.000000 6 O 3.711301 1.610432 5.868751 2.465455 4.777114 7 O 1.590397 3.513498 3.106054 2.518891 2.578654 8 O 3.020259 1.609378 5.891869 2.562977 4.575619 9 O 4.014554 6.608047 1.594929 5.003883 2.530272 10 O 3.836078 5.766817 1.596113 4.201717 2.503374 11 O 9.099786 7.082765 10.856031 8.085888 10.159121 12 O 8.419369 6.264455 9.903076 7.109909 9.163878 13 O 5.822915 4.327477 7.290758 4.850855 6.679597 14 O 1.470627 3.378258 3.882685 2.597840 2.606313 15 O 3.967656 1.470919 6.392247 2.604338 4.882544 16 O 3.197938 5.847784 1.489868 4.404909 2.585090 17 O 8.073539 8.121504 9.420017 8.394049 9.282936 18 N 7.049048 5.964078 8.473176 6.485457 8.071629 19 N 4.940432 4.286645 6.746145 4.700068 6.195982 20 N 5.833585 5.953852 7.477995 6.185385 7.143992 21 N 8.389847 7.723260 9.689666 8.166907 9.474955 22 C 5.125061 2.633399 7.293682 3.827951 6.199965 23 C 7.060087 5.554560 8.521292 6.188601 7.989375 24 C 5.998006 3.893894 7.716378 4.727427 6.861866 25 C 7.709018 5.701910 9.523520 6.684274 8.776753 26 C 7.460444 5.173602 9.253968 6.193277 8.392065 27 C 6.238419 5.470474 7.804296 5.925883 7.391512 28 C 7.060149 6.959825 8.526038 7.263452 8.292720 29 C 7.183376 6.682665 8.628207 7.085000 8.350137 30 C 4.772479 4.694242 6.616861 4.956568 6.125787 31 C 8.282633 7.327578 9.573823 7.827907 9.294396 32 H 2.180310 4.463305 2.571897 3.303129 2.594552 33 H 3.081192 2.187820 6.008337 2.909173 4.616509 34 H 4.457143 6.351215 2.151551 4.849553 3.300518 35 H 4.225355 6.984336 2.160202 5.435715 2.975672 36 H 9.353571 7.463485 11.155891 8.468617 10.493572 37 H 8.525470 6.278048 9.969318 7.111116 9.173407 38 H 4.314451 3.442674 6.170657 3.845113 5.510925 39 H 5.509460 2.737861 7.722038 4.059162 6.499220 40 H 5.462458 3.029309 7.837152 4.370160 6.733813 41 H 7.807804 6.402571 8.989135 6.912212 8.581873 42 H 6.052914 4.067916 7.489643 4.672675 6.675651 43 H 7.345195 5.293935 9.407546 6.409941 8.568533 44 H 7.761432 5.203951 9.777104 6.429277 8.768746 45 H 3.872521 4.076187 5.926879 4.231599 5.314975 46 H 9.155989 8.077036 10.347289 8.597316 10.094109 6 7 8 9 10 6 O 0.000000 7 O 3.680598 0.000000 8 O 2.478311 3.360809 0.000000 9 O 7.225398 4.516773 7.025559 0.000000 10 O 5.884164 3.913653 6.527092 2.489151 0.000000 11 O 5.652232 8.419070 7.254029 12.388225 10.572426 12 O 4.845991 8.035697 7.024844 11.333117 9.326102 13 O 2.719635 5.134794 4.830377 8.820683 6.966758 14 O 4.546565 2.648712 3.002738 4.572676 5.044795 15 O 2.630614 4.870448 2.644546 7.324138 6.581444 16 O 6.065756 2.701301 5.933014 2.625626 2.633410 17 O 7.313651 6.708555 7.170346 10.838656 9.950876 18 N 4.501437 5.969347 5.891391 10.060867 8.352800 19 N 3.258191 3.854324 3.806397 8.276015 7.024595 20 N 5.356763 4.572095 4.946976 8.885520 8.119206 21 N 6.434780 7.091028 7.284303 11.259538 9.754230 22 C 1.445999 5.059287 3.311842 8.647344 7.206954 23 C 3.977407 6.223234 5.825164 10.081896 8.217709 24 C 2.403178 5.679316 4.657335 9.148962 7.364282 25 C 4.253889 7.083065 5.919549 11.040815 9.289731 26 C 3.789976 7.105473 5.764375 10.693872 8.887352 27 C 4.228042 5.069470 5.095630 9.371098 7.928109 28 C 6.103351 5.724700 6.093719 9.991135 8.997134 29 C 5.548795 5.887480 6.098958 10.173225 8.853698 30 C 4.083183 3.597394 3.806925 8.064694 7.186800 31 C 5.890878 7.090677 7.140824 11.166101 9.457497 32 H 4.571647 0.997319 4.344193 3.990408 3.493806 33 H 3.376867 3.709978 0.975425 6.969312 6.809935 34 H 6.261307 4.203211 7.050195 3.073573 0.973170 35 H 7.689787 4.701248 7.200185 0.973618 3.355214 36 H 6.070672 8.573415 7.434824 12.707123 10.972921 37 H 4.984761 8.303363 7.210947 11.329645 9.318631 38 H 2.298133 3.403949 3.274386 7.699471 6.343132 39 H 2.086184 5.726697 3.645637 8.962622 7.596784 40 H 2.070876 5.286623 3.161496 9.207768 7.919189 41 H 4.795470 6.940403 6.811839 10.546490 8.515738 42 H 2.706808 5.866190 5.136748 8.861638 6.943408 43 H 4.004648 6.751321 5.256825 10.905660 9.356383 44 H 4.055840 7.578073 5.756634 11.158780 9.489119 45 H 3.824032 2.845527 3.044340 7.295816 6.660888 46 H 6.568644 7.998256 8.020732 11.942074 10.099537 11 12 13 14 15 11 O 0.000000 12 O 2.697440 0.000000 13 O 3.607249 3.087419 0.000000 14 O 9.891302 9.386706 6.871689 0.000000 15 O 7.605094 6.507171 5.211246 4.195289 0.000000 16 O 10.657060 10.050199 7.197072 4.067283 6.995873 17 O 7.131394 8.821183 6.456376 8.467585 9.442471 18 N 3.211159 4.309966 2.331249 7.955351 7.032038 19 N 5.057524 5.694401 2.865374 5.655982 5.595327 20 N 6.777795 7.926880 5.202478 6.184673 7.309730 21 N 4.543099 6.327053 4.565197 9.147497 8.900616 22 C 4.549459 3.755357 2.431573 5.831950 3.100201 23 C 2.481719 2.888005 1.419314 8.037997 6.409470 24 C 3.650712 2.454152 1.444697 6.936638 4.400790 25 C 1.402972 2.380505 2.352064 8.511685 6.295679 26 C 2.447136 1.414345 2.393178 8.302858 5.487094 27 C 4.281345 5.360827 2.859354 7.015959 6.690217 28 C 6.280955 7.772858 5.296014 7.535419 8.281389 29 C 4.954665 6.463675 4.187984 7.857013 7.936131 30 C 6.266762 7.055401 4.225058 5.237948 6.067347 31 C 3.474443 5.109467 3.657204 9.157831 8.402485 32 H 9.095587 8.710579 5.759778 3.176367 5.780835 33 H 8.160313 7.934916 5.803444 2.598079 2.876912 34 H 10.556969 9.388208 6.982862 5.717422 7.267858 35 H 12.873159 11.971449 9.352738 4.519325 7.737316 36 H 0.970334 3.651076 4.062915 10.081553 8.083831 37 H 3.599604 0.969563 3.640437 9.490946 6.327843 38 H 5.069331 5.218276 2.286005 5.159971 4.746326 39 H 5.106184 3.977001 3.374009 6.106807 2.637718 40 H 4.252982 4.126340 2.782573 5.985137 3.571929 41 H 2.619690 2.723985 2.089526 8.885163 7.205285 42 H 4.420281 2.556720 2.059931 7.100824 4.415890 43 H 2.077864 3.316584 2.705019 7.990403 5.922807 44 H 2.893456 2.087378 3.308213 8.454125 5.273159 45 H 6.985992 7.501956 4.641966 4.194001 5.463752 46 H 3.244118 4.926725 4.096902 10.089608 9.064643 16 17 18 19 20 16 O 0.000000 17 O 8.324921 0.000000 18 N 7.979952 4.604793 0.000000 19 N 6.181950 4.078733 2.489802 0.000000 20 N 6.521607 2.307719 4.098963 2.383879 0.000000 21 N 8.891512 3.062032 2.255915 3.570780 3.771981 22 C 7.477160 7.543509 4.217936 3.622715 5.833652 23 C 8.276297 6.013718 1.450288 3.185626 5.243356 24 C 7.857082 7.580880 3.522089 3.815027 6.178273 25 C 9.370210 6.656581 2.517766 3.920855 5.896189 26 C 9.343167 7.934269 3.685886 4.640494 6.861388 27 C 7.175914 3.605581 1.374545 1.370670 2.740257 28 C 7.541841 1.217846 3.610337 2.861946 1.431660 29 C 7.804833 2.386558 2.218468 2.416746 2.427538 30 C 5.849985 3.472827 3.660566 1.381961 1.288637 31 C 8.947913 4.272390 1.396306 3.546854 4.502459 32 H 1.807894 6.897752 6.458203 4.463180 4.914320 33 H 6.094469 7.732696 6.823673 4.653774 5.486781 34 H 2.690728 9.730361 8.199740 7.039147 8.060301 35 H 2.739985 10.832764 10.453079 8.527797 8.892527 36 H 10.836488 6.507853 3.093728 4.969715 6.397537 37 H 10.257254 9.661622 5.167044 6.328833 8.628527 38 H 5.808483 5.080558 2.804263 1.015038 3.280318 39 H 8.079556 8.579852 5.243924 4.686632 6.831931 40 H 7.863238 6.919915 3.974806 3.268461 5.280473 41 H 8.769025 6.630052 2.071153 4.118654 6.081218 42 H 7.799348 8.451402 4.322240 4.614760 6.997746 43 H 9.198984 6.147165 2.648196 3.456497 5.270948 44 H 9.933519 8.492032 4.533762 5.212184 7.347682 45 H 5.228196 4.366571 4.540945 2.072280 2.062163 46 H 9.778700 5.193551 2.158227 4.540037 5.581804 21 22 23 24 25 21 N 0.000000 22 C 6.261511 0.000000 23 C 3.628581 3.408050 0.000000 24 C 5.747527 1.525375 2.346260 0.000000 25 C 4.354788 3.209475 1.544313 2.375506 0.000000 26 C 5.755614 2.557554 2.370314 1.546087 1.534134 27 C 2.263817 4.254537 2.552082 4.018288 3.413132 28 C 2.584823 6.348695 4.966664 6.404334 5.649542 29 C 1.384314 5.582786 3.633329 5.358379 4.392309 30 C 4.077270 4.658974 4.538135 5.100209 5.195413 31 C 1.304948 5.556226 2.524587 4.801327 3.327831 32 H 7.418496 5.947415 6.801488 6.430219 7.794932 33 H 8.111426 4.192455 6.794909 5.586278 6.845826 34 H 9.486114 7.542145 8.141882 7.539584 9.330411 35 H 11.515159 9.129096 10.577615 9.718594 11.520130 36 H 3.963741 5.052601 2.816747 4.308770 1.936218 37 H 7.247491 3.905983 3.722769 2.732488 3.231966 38 H 4.350356 2.832794 3.039976 3.091830 3.780917 39 H 7.299522 1.094868 4.310878 2.163281 3.887465 40 H 5.797943 1.096072 3.409435 2.181447 2.966953 41 H 3.959785 4.240606 1.096646 2.930635 2.167896 42 H 6.577145 2.152099 3.084694 1.095647 3.286610 43 H 4.256889 2.979160 2.155976 2.693010 1.100521 44 H 6.488376 2.643271 3.347313 2.211640 2.194795 45 H 5.158263 4.634981 5.214770 5.328866 5.806338 46 H 2.132389 6.096479 2.797966 5.136557 3.472163 26 27 28 29 30 26 C 0.000000 27 C 4.484188 0.000000 28 C 6.844244 2.469628 0.000000 29 C 5.656125 1.383217 1.466283 0.000000 30 C 5.947031 2.325697 2.376257 2.710455 0.000000 31 C 4.687656 2.194222 3.577755 2.136625 4.446462 32 H 7.865276 5.559963 6.009316 6.250377 4.116979 33 H 6.666967 5.962618 6.725396 6.880176 4.450427 34 H 9.026220 7.817270 8.827428 8.661783 7.216487 35 H 11.254328 9.657136 10.053084 10.372313 8.160265 36 H 3.261461 4.053153 5.764447 4.481189 6.056893 37 H 1.952311 6.142294 8.578675 7.310862 7.674630 38 H 4.167886 2.091766 3.865314 3.332086 2.100089 39 H 2.905392 5.335475 7.394171 6.649305 5.647227 40 H 2.750502 3.863472 5.767182 5.078326 4.204073 41 H 2.771786 3.354695 5.664847 4.257868 5.449518 42 H 2.191265 4.868549 7.266846 6.219810 5.873305 43 H 2.151706 3.121196 5.137108 4.057919 4.589281 44 H 1.099454 5.183208 7.414123 6.323028 6.419988 45 H 6.338241 3.282468 3.369404 3.797176 1.088404 46 H 4.785439 3.222903 4.606849 3.194753 5.511309 31 32 33 34 35 31 C 0.000000 32 H 7.484197 0.000000 33 H 8.042349 4.632592 0.000000 34 H 9.209773 3.648596 7.408898 0.000000 35 H 11.524117 4.127836 7.047799 3.848454 0.000000 36 H 3.059511 9.229077 8.319432 10.928726 13.134885 37 H 6.039967 8.992433 8.079285 9.440546 12.009798 38 H 4.074813 4.112757 4.194329 6.433024 8.032702 39 H 6.553290 6.637221 4.379563 8.028397 9.471217 40 H 5.223915 6.204714 4.024295 8.234756 9.599194 41 H 2.705774 7.429250 7.786559 8.353450 11.099274 42 H 5.575312 6.554994 6.021225 7.132402 9.516565 43 H 3.500800 7.524161 6.139207 9.458133 11.308451 44 H 5.506003 8.412569 6.580925 9.719187 11.695373 45 H 5.456600 3.458690 3.563669 6.806199 7.340426 46 H 1.082935 8.378708 8.945388 9.815471 12.352407 36 37 38 39 40 36 H 0.000000 37 H 4.561738 0.000000 38 H 5.172870 5.738239 0.000000 39 H 5.695942 3.882987 3.886964 0.000000 40 H 4.586061 4.439573 2.726642 1.785233 0.000000 41 H 3.052786 3.573148 3.964041 5.045887 4.390257 42 H 5.173343 2.509312 3.785538 2.438534 3.073919 43 H 2.221421 4.056572 3.427787 3.696715 2.379194 44 H 3.648311 2.298431 4.739574 2.646988 2.684869 45 H 6.863041 8.016462 2.358611 5.516392 4.257594 46 H 2.864791 5.876331 4.955839 7.022456 5.839097 41 42 43 44 45 41 H 0.000000 42 H 3.375008 0.000000 43 H 3.049788 3.753296 0.000000 44 H 3.832087 2.800747 2.425874 0.000000 45 H 6.154031 6.011708 5.163584 6.720540 0.000000 46 H 2.587073 5.820399 3.896251 5.632750 6.502705 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.253083 -0.061840 -0.797563 2 15 0 1.170195 -1.982774 -1.443162 3 15 0 4.938540 0.716500 1.467470 4 8 0 2.389113 -1.410556 -0.528341 5 8 0 4.448914 -0.305904 0.312897 6 8 0 -0.057649 -1.700440 -0.440077 7 8 0 2.335433 1.084470 -0.186617 8 8 0 0.919363 -0.841010 -2.549308 9 8 0 6.529416 0.612217 1.422332 10 8 0 4.577097 -0.079741 2.802737 11 8 0 -5.632042 -1.552165 0.482900 12 8 0 -4.069616 -3.391477 1.687865 13 8 0 -2.132054 -1.039869 1.189923 14 8 0 3.758232 0.062180 -2.173132 15 8 0 1.357365 -3.367548 -1.902479 16 8 0 4.353699 2.077603 1.309149 17 8 0 -3.091687 4.921869 -1.095156 18 7 0 -3.518317 0.819264 0.951973 19 7 0 -1.506857 1.217641 -0.460274 20 7 0 -1.408750 3.383541 -1.451298 21 7 0 -4.481848 2.839063 0.667063 22 6 0 -1.308111 -2.394446 -0.653656 23 6 0 -3.478458 -0.596766 1.262784 24 6 0 -2.081663 -2.383307 0.660977 25 6 0 -4.247354 -1.490837 0.265620 26 6 0 -3.549978 -2.837992 0.494550 27 6 0 -2.703318 1.549606 0.120257 28 6 0 -2.652693 3.806018 -0.882291 29 6 0 -3.299088 2.786237 -0.050303 30 6 0 -0.920717 2.214022 -1.217559 31 6 0 -4.584786 1.672412 1.242578 32 1 0 2.847983 1.735070 0.368953 33 1 0 1.581876 -0.843826 -3.265215 34 1 0 4.268868 0.521825 3.502861 35 1 0 6.924358 1.266048 0.818630 36 1 0 -6.032274 -0.762306 0.086058 37 1 0 -3.685445 -4.273092 1.811233 38 1 0 -0.995435 0.382924 -0.191951 39 1 0 -1.107909 -3.424499 -0.966139 40 1 0 -1.857290 -1.877847 -1.449207 41 1 0 -3.896448 -0.735433 2.267119 42 1 0 -1.558986 -3.007946 1.393832 43 1 0 -4.011455 -1.146439 -0.752658 44 1 0 -3.682757 -3.517563 -0.359471 45 1 0 0.040266 1.928650 -1.641468 46 1 0 -5.379903 1.352860 1.904714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1681756 0.0729055 0.0613476 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4128.0708371349 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49733938 A.U. after 13 cycles Convg = 0.3622D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004424035 RMS 0.000706558 Step number 23 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.18D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00258 0.00457 0.00624 0.00827 0.01159 Eigenvalues --- 0.01313 0.01414 0.01619 0.01976 0.02279 Eigenvalues --- 0.02297 0.02406 0.02418 0.02557 0.02667 Eigenvalues --- 0.02712 0.02873 0.02934 0.02999 0.03407 Eigenvalues --- 0.03666 0.04192 0.04402 0.04608 0.05146 Eigenvalues --- 0.05283 0.05391 0.05402 0.05467 0.05510 Eigenvalues --- 0.05536 0.05602 0.05762 0.05860 0.06001 Eigenvalues --- 0.06064 0.07160 0.07280 0.07589 0.08177 Eigenvalues --- 0.09467 0.09759 0.11703 0.12888 0.13463 Eigenvalues --- 0.13679 0.13844 0.14106 0.14889 0.14950 Eigenvalues --- 0.15254 0.15447 0.15635 0.15823 0.15983 Eigenvalues --- 0.16000 0.16015 0.16020 0.16024 0.16099 Eigenvalues --- 0.16249 0.16739 0.17274 0.17368 0.18216 Eigenvalues --- 0.19545 0.20146 0.20989 0.21498 0.21667 Eigenvalues --- 0.22024 0.22063 0.22494 0.23361 0.23667 Eigenvalues --- 0.23896 0.24329 0.24904 0.24978 0.25068 Eigenvalues --- 0.25262 0.25440 0.27310 0.27643 0.28471 Eigenvalues --- 0.29514 0.33009 0.33915 0.34065 0.34233 Eigenvalues --- 0.34264 0.34286 0.34371 0.36380 0.38569 Eigenvalues --- 0.39584 0.39770 0.41396 0.41701 0.43757 Eigenvalues --- 0.44357 0.45991 0.48052 0.50271 0.51099 Eigenvalues --- 0.51311 0.51499 0.54509 0.55377 0.56379 Eigenvalues --- 0.56667 0.59767 0.61497 0.62594 0.64635 Eigenvalues --- 0.67192 0.76939 0.77198 0.77288 0.79613 Eigenvalues --- 0.89041 0.92702 0.93385 0.94270 0.95509 Eigenvalues --- 0.95858 0.97298 0.98337 0.99763 0.99894 Eigenvalues --- 1.00314 1.023991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.873 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.69342 0.30658 Cosine: 0.873 > 0.500 Length: 1.145 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.04277698 RMS(Int)= 0.00042754 Iteration 2 RMS(Cart)= 0.00094642 RMS(Int)= 0.00004050 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06926 -0.00038 -0.00045 -0.00024 -0.00069 3.06857 R2 3.11816 -0.00442 0.00010 -0.00327 -0.00317 3.11499 R3 3.00542 -0.00112 0.00141 -0.00555 -0.00415 3.00127 R4 2.77908 0.00085 -0.00072 0.00167 0.00095 2.78003 R5 3.07630 0.00251 -0.00153 0.00156 0.00002 3.07633 R6 3.04328 -0.00233 0.00066 -0.00313 -0.00247 3.04081 R7 3.04128 0.00003 -0.00064 0.00263 0.00200 3.04328 R8 2.77963 -0.00011 -0.00018 0.00020 0.00002 2.77965 R9 3.05767 -0.00054 0.00075 -0.00350 -0.00275 3.05491 R10 3.01398 -0.00015 0.00028 0.00041 0.00069 3.01467 R11 3.01622 -0.00077 0.00092 -0.00256 -0.00163 3.01458 R12 2.81544 -0.00138 -0.00060 -0.00069 -0.00129 2.81415 R13 2.73254 -0.00010 -0.00120 0.00165 0.00045 2.73299 R14 1.88466 -0.00170 -0.00153 -0.00027 -0.00180 1.88286 R15 1.84329 0.00009 -0.00048 0.00119 0.00071 1.84400 R16 1.83987 -0.00038 -0.00012 -0.00007 -0.00018 1.83969 R17 1.83903 -0.00063 -0.00001 -0.00021 -0.00022 1.83880 R18 2.65123 -0.00041 -0.00037 0.00054 0.00017 2.65141 R19 1.83366 0.00001 -0.00009 0.00031 0.00022 1.83389 R20 2.67272 -0.00023 -0.00042 0.00057 0.00014 2.67287 R21 1.83221 0.00006 -0.00001 0.00011 0.00009 1.83230 R22 2.68212 -0.00001 0.00032 0.00032 0.00063 2.68275 R23 2.73008 -0.00019 -0.00059 0.00240 0.00185 2.73193 R24 2.30140 -0.00032 -0.00018 0.00020 0.00002 2.30141 R25 2.74065 0.00044 -0.00183 0.00332 0.00149 2.74213 R26 2.59751 0.00033 0.00074 -0.00189 -0.00116 2.59636 R27 2.63864 0.00003 0.00008 0.00006 0.00014 2.63877 R28 2.59019 -0.00001 -0.00010 0.00002 -0.00008 2.59011 R29 2.61153 -0.00012 -0.00108 0.00258 0.00150 2.61302 R30 1.91814 -0.00062 0.00003 -0.00019 -0.00016 1.91799 R31 2.70545 -0.00052 0.00063 -0.00122 -0.00059 2.70485 R32 2.43517 -0.00073 -0.00002 -0.00062 -0.00064 2.43453 R33 2.61597 -0.00029 0.00032 -0.00037 -0.00005 2.61592 R34 2.46599 -0.00005 -0.00024 0.00033 0.00010 2.46609 R35 2.88254 -0.00039 0.00011 0.00009 0.00021 2.88275 R36 2.06900 -0.00008 -0.00005 0.00018 0.00013 2.06913 R37 2.07128 -0.00021 0.00015 -0.00049 -0.00034 2.07094 R38 2.91833 0.00004 -0.00045 -0.00033 -0.00083 2.91750 R39 2.07236 0.00001 0.00027 -0.00046 -0.00019 2.07217 R40 2.92168 0.00050 0.00235 -0.00311 -0.00072 2.92096 R41 2.07047 -0.00004 0.00019 0.00019 0.00037 2.07085 R42 2.89909 0.00042 0.00084 -0.00142 -0.00060 2.89849 R43 2.07968 -0.00003 0.00008 -0.00008 0.00000 2.07969 R44 2.07767 -0.00007 0.00001 0.00008 0.00009 2.07776 R45 2.61390 0.00013 -0.00039 0.00029 -0.00010 2.61380 R46 2.77087 -0.00020 0.00000 0.00005 0.00006 2.77093 R47 2.05679 0.00016 0.00030 -0.00099 -0.00069 2.05610 R48 2.04645 -0.00022 0.00005 -0.00003 0.00003 2.04648 A1 1.72251 -0.00080 0.00270 -0.00114 0.00157 1.72407 A2 1.80074 0.00203 -0.00467 0.01075 0.00607 1.80681 A3 1.99083 0.00006 0.00350 -0.00617 -0.00268 1.98815 A4 1.84029 -0.00067 -0.00061 -0.00347 -0.00410 1.83620 A5 1.97471 0.00196 -0.00170 0.00540 0.00370 1.97841 A6 2.09062 -0.00235 0.00082 -0.00444 -0.00362 2.08700 A7 1.73071 -0.00009 0.00163 -0.00107 0.00056 1.73127 A8 1.82716 -0.00095 -0.00104 -0.00212 -0.00316 1.82400 A9 1.99448 0.00079 -0.00069 0.00224 0.00155 1.99603 A10 1.75676 0.00042 -0.00146 0.00393 0.00247 1.75923 A11 2.04493 -0.00007 0.00085 -0.00106 -0.00022 2.04471 A12 2.06361 -0.00020 0.00067 -0.00182 -0.00115 2.06246 A13 1.81350 0.00055 -0.00312 0.00549 0.00236 1.81586 A14 1.78565 -0.00036 0.00051 -0.00301 -0.00250 1.78315 A15 1.96346 -0.00078 0.00167 -0.00414 -0.00248 1.96098 A16 1.78947 -0.00015 0.00026 -0.00211 -0.00185 1.78762 A17 2.03563 0.00117 0.00026 0.00193 0.00219 2.03782 A18 2.04402 -0.00045 0.00002 0.00188 0.00190 2.04592 A19 2.21060 -0.00181 0.01044 -0.01844 -0.00800 2.20260 A20 2.22188 -0.00205 0.00184 0.00537 0.00721 2.22910 A21 2.07509 0.00023 0.00023 0.00715 0.00739 2.08248 A22 1.96888 -0.00154 0.00018 0.00116 0.00134 1.97022 A23 1.97854 -0.00093 0.00191 -0.00705 -0.00514 1.97340 A24 1.95870 -0.00004 -0.00021 0.00091 0.00070 1.95941 A25 1.94465 0.00009 -0.00011 0.00148 0.00137 1.94602 A26 1.88407 0.00004 0.00030 -0.00100 -0.00069 1.88337 A27 1.89401 0.00018 0.00025 -0.00058 -0.00033 1.89368 A28 1.92005 0.00040 -0.00110 0.00010 -0.00060 1.91945 A29 2.25514 0.00035 0.00005 0.00084 0.00090 2.25604 A30 2.18091 -0.00010 0.00074 -0.00100 -0.00026 2.18065 A31 1.82776 -0.00023 -0.00018 0.00038 0.00019 1.82795 A32 2.01274 0.00008 -0.00030 -0.00041 -0.00076 2.01198 A33 2.12588 -0.00004 0.00040 -0.00280 -0.00246 2.12342 A34 2.12241 -0.00005 0.00060 -0.00163 -0.00109 2.12132 A35 2.12327 0.00017 -0.00049 0.00085 0.00038 2.12365 A36 1.83571 0.00005 -0.00002 0.00018 0.00016 1.83587 A37 1.88362 -0.00018 0.00089 -0.00218 -0.00130 1.88232 A38 1.91300 0.00038 0.00036 -0.00112 -0.00077 1.91224 A39 1.89050 -0.00031 0.00083 0.00027 0.00109 1.89160 A40 1.92365 -0.00000 0.00053 -0.00360 -0.00307 1.92058 A41 1.94766 0.00019 -0.00186 0.00575 0.00389 1.95156 A42 1.90486 -0.00007 -0.00070 0.00084 0.00014 1.90499 A43 1.89641 0.00015 0.00006 0.00457 0.00456 1.90097 A44 1.83218 -0.00023 -0.00189 0.00028 -0.00149 1.83069 A45 1.94885 0.00001 0.00048 -0.00126 -0.00079 1.94805 A46 1.99677 0.00054 0.00190 -0.00067 0.00118 1.99795 A47 1.88520 -0.00033 0.00050 -0.00342 -0.00290 1.88231 A48 1.90538 -0.00013 -0.00107 0.00061 -0.00047 1.90490 A49 1.91774 0.00057 -0.00104 0.00533 0.00421 1.92195 A50 1.85434 -0.00015 0.00153 -0.00278 -0.00106 1.85328 A51 1.87748 -0.00035 0.00076 -0.00280 -0.00209 1.87539 A52 1.96784 -0.00040 -0.00017 0.00146 0.00119 1.96903 A53 1.90751 0.00004 0.00148 -0.00336 -0.00184 1.90567 A54 1.93627 0.00029 -0.00253 0.00211 -0.00044 1.93583 A55 2.00062 -0.00016 -0.00024 0.00076 0.00047 2.00108 A56 1.96834 -0.00010 -0.00035 -0.00001 -0.00040 1.96794 A57 1.94823 0.00005 0.00099 -0.00013 0.00088 1.94911 A58 1.75758 0.00014 -0.00006 -0.00109 -0.00105 1.75654 A59 1.88551 0.00003 -0.00048 0.00020 -0.00028 1.88523 A60 1.89171 0.00005 0.00002 0.00019 0.00020 1.89191 A61 1.95324 -0.00003 0.00006 -0.00152 -0.00149 1.95175 A62 1.87814 -0.00004 0.00018 0.00025 0.00038 1.87852 A63 1.94886 0.00000 0.00001 0.00001 0.00005 1.94891 A64 1.76148 -0.00022 0.00136 -0.00172 -0.00019 1.76129 A65 1.96068 0.00010 -0.00096 0.00223 0.00121 1.96189 A66 1.95191 0.00018 -0.00050 0.00055 -0.00001 1.95190 A67 2.27202 0.00025 -0.00017 -0.00059 -0.00076 2.27126 A68 1.86947 0.00001 -0.00006 0.00043 0.00036 1.86983 A69 2.14156 -0.00026 0.00018 0.00026 0.00046 2.14201 A70 2.11077 -0.00014 0.00006 -0.00026 -0.00028 2.11049 A71 2.18647 0.00007 0.00024 -0.00023 -0.00007 2.18640 A72 1.98594 0.00007 -0.00030 0.00041 0.00005 1.98598 A73 1.91582 0.00002 0.00011 -0.00044 -0.00034 1.91548 A74 2.27071 0.00004 -0.00025 0.00075 0.00049 2.27120 A75 2.09656 -0.00006 0.00015 -0.00038 -0.00022 2.09634 A76 2.20571 -0.00000 0.00079 -0.00094 -0.00014 2.20557 A77 1.98108 0.00009 0.00043 -0.00105 -0.00062 1.98046 A78 2.09635 -0.00009 -0.00123 0.00199 0.00076 2.09711 A79 1.97601 0.00015 0.00014 -0.00054 -0.00040 1.97560 A80 2.10336 -0.00005 -0.00040 0.00099 0.00060 2.10395 A81 2.20357 -0.00010 0.00030 -0.00047 -0.00016 2.20340 D1 -2.95080 -0.00014 -0.01492 0.00203 -0.01286 -2.96366 D2 1.44386 0.00032 -0.01394 0.00348 -0.01046 1.43340 D3 -0.85211 0.00171 -0.01370 0.00501 -0.00872 -0.86082 D4 -2.22072 0.00173 0.04627 -0.02457 0.02170 -2.19902 D5 -0.36463 0.00346 0.04203 -0.01435 0.02769 -0.33694 D6 1.95186 0.00128 0.04132 -0.01901 0.02229 1.97415 D7 2.35578 0.00133 0.01972 -0.01828 0.00144 2.35722 D8 0.55734 0.00172 0.01856 -0.01962 -0.00104 0.55630 D9 -1.69228 0.00151 0.02088 -0.02028 0.00058 -1.69170 D10 -1.91623 -0.00032 0.03791 -0.05468 -0.01677 -1.93300 D11 -0.10729 -0.00012 0.03662 -0.05134 -0.01471 -0.12201 D12 2.17735 -0.00059 0.03615 -0.05384 -0.01769 2.15966 D13 -2.82832 -0.00120 -0.02191 -0.00478 -0.02668 -2.85501 D14 1.58806 -0.00028 -0.02088 -0.00320 -0.02408 1.56398 D15 -0.67416 -0.00031 -0.02112 -0.00334 -0.02446 -0.69863 D16 1.34865 -0.00071 -0.00175 -0.03193 -0.03367 1.31498 D17 3.13800 -0.00091 -0.00073 -0.03238 -0.03311 3.10489 D18 -0.89496 -0.00079 -0.00039 -0.03170 -0.03209 -0.92704 D19 -2.39713 0.00135 -0.02362 0.05933 0.03570 -2.36143 D20 2.02858 0.00146 -0.02312 0.06091 0.03779 2.06636 D21 -0.17984 0.00271 -0.02447 0.06303 0.03856 -0.14128 D22 1.58608 -0.00050 -0.00546 -0.01780 -0.02326 1.56281 D23 -2.84250 -0.00077 -0.00578 -0.02005 -0.02583 -2.86833 D24 -0.58534 -0.00067 -0.00536 -0.01796 -0.02332 -0.60866 D25 -2.50291 0.00023 -0.01125 -0.00080 -0.01205 -2.51496 D26 1.90429 -0.00020 -0.00815 -0.00512 -0.01327 1.89102 D27 -0.34766 -0.00131 -0.00872 -0.00723 -0.01595 -0.36362 D28 2.76957 -0.00029 0.01396 -0.01684 -0.00288 2.76669 D29 0.67428 -0.00040 0.01257 -0.01052 0.00205 0.67632 D30 -1.40239 -0.00034 0.01273 -0.01105 0.00168 -1.40072 D31 1.41962 -0.00002 -0.00076 -0.01068 -0.01147 1.40814 D32 -2.86588 -0.00001 -0.00125 -0.01157 -0.01279 -2.87867 D33 -0.73119 0.00002 -0.00074 -0.01143 -0.01217 -0.74336 D34 -1.29316 -0.00016 0.00230 -0.00683 -0.00445 -1.29761 D35 3.07018 0.00014 0.00056 -0.00419 -0.00371 3.06647 D36 0.92185 -0.00005 0.00106 -0.00505 -0.00398 0.91787 D37 -2.51469 -0.00049 -0.02138 0.01296 -0.00842 -2.52311 D38 -0.37135 0.00009 -0.02018 0.01478 -0.00543 -0.37678 D39 1.69099 -0.00019 -0.02233 0.01503 -0.00729 1.68371 D40 2.05487 -0.00039 0.02391 -0.01780 0.00611 2.06099 D41 -0.07884 -0.00015 0.02378 -0.02091 0.00291 -0.07593 D42 -2.15343 -0.00023 0.02554 -0.02050 0.00503 -2.14840 D43 0.53945 -0.00010 0.00454 -0.00580 -0.00121 0.53824 D44 -1.50116 -0.00024 0.00572 -0.00885 -0.00317 -1.50433 D45 2.65647 -0.00019 0.00545 -0.00667 -0.00122 2.65525 D46 -2.84536 0.00002 0.00835 -0.00438 0.00402 -2.84135 D47 1.39721 -0.00012 0.00953 -0.00744 0.00205 1.39926 D48 -0.72835 -0.00007 0.00927 -0.00526 0.00400 -0.72434 D49 -0.22161 0.00007 0.00173 -0.00201 -0.00028 -0.22189 D50 2.93744 0.00014 0.00414 -0.00863 -0.00448 2.93296 D51 3.12551 -0.00003 -0.00158 -0.00303 -0.00462 3.12089 D52 0.00137 0.00003 0.00083 -0.00965 -0.00882 -0.00745 D53 -2.94967 -0.00009 -0.00293 0.00493 0.00200 -2.94767 D54 0.21460 -0.00016 -0.00543 0.00616 0.00073 0.21534 D55 -0.00223 0.00008 0.00011 0.00616 0.00627 0.00404 D56 -3.12114 0.00001 -0.00239 0.00740 0.00501 -3.11614 D57 -3.10609 0.00016 -0.00035 0.00446 0.00410 -3.10199 D58 0.01567 0.00008 -0.00309 0.01197 0.00888 0.02455 D59 -0.18580 0.00013 0.00322 -0.01951 -0.01628 -0.20208 D60 2.93596 0.00006 0.00048 -0.01200 -0.01150 2.92446 D61 -0.03795 -0.00009 0.00269 -0.01193 -0.00924 -0.04719 D62 3.11342 -0.00010 0.00388 -0.01223 -0.00836 3.10506 D63 -2.95873 -0.00007 -0.00085 0.01215 0.01130 -2.94743 D64 0.19264 -0.00008 0.00034 0.01184 0.01219 0.20483 D65 3.12145 0.00019 -0.00128 -0.01015 -0.01143 3.11003 D66 -0.01653 0.00007 -0.00162 0.01211 0.01049 -0.00604 D67 0.03936 0.00001 -0.00029 -0.00058 -0.00086 0.03850 D68 -3.11259 0.00002 -0.00154 -0.00027 -0.00181 -3.11440 D69 -0.00112 0.00017 0.00150 -0.00637 -0.00488 -0.00600 D70 -3.12782 0.00010 0.00089 -0.00099 -0.00011 -3.12793 D71 0.00208 -0.00015 -0.00098 0.00005 -0.00093 0.00115 D72 3.11944 -0.00008 0.00168 -0.00125 0.00043 3.11987 D73 0.87308 -0.00041 -0.00718 0.01539 0.00814 0.88122 D74 2.93792 -0.00046 -0.00607 0.01640 0.01040 2.94832 D75 -1.18325 -0.00034 -0.00837 0.01766 0.00930 -1.17395 D76 2.96165 -0.00006 -0.00589 0.01061 0.00465 2.96630 D77 -1.25669 -0.00011 -0.00478 0.01162 0.00691 -1.24978 D78 0.90532 0.00001 -0.00707 0.01288 0.00581 0.91113 D79 -1.20209 -0.00003 -0.00766 0.01306 0.00532 -1.19677 D80 0.86275 -0.00008 -0.00655 0.01407 0.00758 0.87033 D81 3.02476 0.00004 -0.00885 0.01533 0.00649 3.03125 D82 2.78489 -0.00012 0.00778 -0.00290 0.00491 2.78979 D83 0.66716 -0.00001 0.00836 -0.00256 0.00584 0.67301 D84 -1.31419 -0.00014 0.00853 -0.00236 0.00618 -1.30801 D85 -1.42112 0.00022 0.00764 0.00254 0.01019 -1.41093 D86 2.74434 0.00032 0.00822 0.00288 0.01113 2.75547 D87 0.76299 0.00020 0.00840 0.00308 0.01146 0.77445 D88 0.69335 0.00006 0.00879 -0.00188 0.00690 0.70025 D89 -1.42437 0.00017 0.00937 -0.00154 0.00784 -1.41653 D90 2.87746 0.00004 0.00955 -0.00135 0.00817 2.88563 D91 -1.50088 0.00026 -0.01840 0.01962 0.00119 -1.49969 D92 0.49210 0.00007 -0.01746 0.01840 0.00094 0.49304 D93 2.57369 0.00020 -0.01769 0.01904 0.00136 2.57505 D94 2.68070 -0.00012 -0.01802 0.01403 -0.00400 2.67670 D95 -1.60950 -0.00030 -0.01707 0.01281 -0.00425 -1.61375 D96 0.47209 -0.00018 -0.01730 0.01346 -0.00383 0.46826 D97 0.53466 -0.00010 -0.01794 0.01579 -0.00213 0.53252 D98 2.52764 -0.00028 -0.01699 0.01457 -0.00238 2.52526 D99 -1.67395 -0.00015 -0.01722 0.01521 -0.00196 -1.67591 D100 -0.77552 -0.00010 0.00689 -0.01266 -0.00576 -0.78128 D101 -2.82435 0.00005 0.00613 -0.01027 -0.00415 -2.82850 D102 1.37094 -0.00002 0.00670 -0.01213 -0.00545 1.36549 D103 1.36489 -0.00026 0.00640 -0.01243 -0.00605 1.35884 D104 -0.68394 -0.00010 0.00564 -0.01004 -0.00444 -0.68838 D105 -2.77184 -0.00017 0.00621 -0.01190 -0.00574 -2.77758 D106 -2.94165 -0.00014 0.00585 -0.01262 -0.00675 -2.94841 D107 1.29270 0.00002 0.00509 -0.01023 -0.00515 1.28756 D108 -0.79520 -0.00005 0.00566 -0.01209 -0.00644 -0.80164 D109 -0.00022 -0.00013 -0.00146 0.01027 0.00881 0.00859 D110 3.12821 -0.00006 -0.00093 0.00552 0.00460 3.13280 D111 -3.12595 -0.00007 0.00073 0.00427 0.00500 -3.12095 D112 0.00247 -0.00001 0.00127 -0.00047 0.00079 0.00326 D113 -0.01544 -0.00011 0.00145 0.00607 0.00752 -0.00792 D114 -3.14083 -0.00019 0.00079 0.01193 0.01271 -3.12812 D115 3.12236 0.00001 0.00181 -0.01732 -0.01551 3.10685 D116 -0.00303 -0.00008 0.00114 -0.01146 -0.01032 -0.01335 Item Value Threshold Converged? Maximum Force 0.004424 0.002500 NO RMS Force 0.000707 0.001667 YES Maximum Displacement 0.194757 0.010000 NO RMS Displacement 0.042951 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.899886 0.000000 3 P 2.931041 5.463247 0.000000 4 O 1.623817 1.627922 3.866218 0.000000 5 O 1.648384 4.079256 1.616591 2.484209 0.000000 6 O 3.715369 1.609126 5.852912 2.465062 4.774512 7 O 1.588203 3.506599 3.100233 2.522943 2.571560 8 O 3.005751 1.610434 5.871258 2.560687 4.565192 9 O 4.004591 6.610326 1.595292 5.007713 2.531742 10 O 3.851598 5.769913 1.595249 4.203326 2.499046 11 O 9.102727 7.093068 10.818988 8.088746 10.148315 12 O 8.426280 6.262140 9.889601 7.110753 9.165987 13 O 5.833575 4.334307 7.258833 4.851254 6.669512 14 O 1.471129 3.369527 3.897073 2.595693 2.608452 15 O 3.957642 1.470929 6.391254 2.605655 4.888233 16 O 3.197901 5.810022 1.489187 4.375214 2.581165 17 O 8.115430 8.190457 9.353212 8.432480 9.270939 18 N 7.070614 5.995720 8.423516 6.498689 8.057355 19 N 4.964137 4.343921 6.687667 4.727573 6.180535 20 N 5.870278 6.028063 7.408248 6.225803 7.129415 21 N 8.422231 7.770466 9.630778 8.189963 9.460597 22 C 5.126501 2.638156 7.281072 3.834462 6.203353 23 C 7.071559 5.567639 8.481491 6.191340 7.976211 24 C 6.005238 3.894585 7.701922 4.730449 6.863583 25 C 7.711683 5.712689 9.487288 6.686978 8.765947 26 C 7.465358 5.177413 9.236741 6.197665 8.393303 27 C 6.265148 5.519155 7.747775 5.949215 7.377134 28 C 7.100802 7.025932 8.465232 7.301024 8.283132 29 C 7.218081 6.737849 8.569901 7.114109 8.338178 30 C 4.802006 4.767726 6.547179 4.994229 6.108132 31 C 8.308492 7.363012 9.519331 7.842999 9.278840 32 H 2.178511 4.456598 2.568528 3.306757 2.586807 33 H 3.031162 2.185666 5.961037 2.887308 4.577868 34 H 4.483326 6.354626 2.151603 4.852014 3.300087 35 H 4.196262 6.966621 2.160928 5.422629 2.966676 36 H 9.352815 7.478103 11.105249 8.470070 10.474373 37 H 8.535223 6.272701 9.970129 7.114605 9.185039 38 H 4.329416 3.497966 6.110120 3.867304 5.490670 39 H 5.518337 2.745749 7.731133 4.077279 6.521057 40 H 5.449639 3.034957 7.805101 4.369007 6.721818 41 H 7.821772 6.409092 8.952995 6.911455 8.569436 42 H 6.064812 4.061255 7.489156 4.675186 6.685603 43 H 7.339520 5.306636 9.361842 6.410373 8.550814 44 H 7.764949 5.210277 9.766823 6.438167 8.776168 45 H 3.895906 4.157443 5.849849 4.272125 5.292067 46 H 9.179320 8.104968 10.294411 8.607381 10.077451 6 7 8 9 10 6 O 0.000000 7 O 3.694546 0.000000 8 O 2.480654 3.326577 0.000000 9 O 7.222545 4.488177 7.005553 0.000000 10 O 5.891980 3.958306 6.525484 2.486915 0.000000 11 O 5.659210 8.424259 7.262947 12.363788 10.573456 12 O 4.842582 8.061476 7.020891 11.341974 9.346148 13 O 2.727902 5.162864 4.842334 8.800768 6.967574 14 O 4.551933 2.644442 2.997954 4.564057 5.056111 15 O 2.629317 4.863088 2.644568 7.342894 6.585768 16 O 6.011552 2.669139 5.889504 2.627135 2.633618 17 O 7.365786 6.714175 7.265956 10.750887 9.912429 18 N 4.530345 5.993574 5.936441 10.013222 8.336147 19 N 3.309049 3.851749 3.878566 8.216591 6.999421 20 N 5.412565 4.558384 5.048333 8.800043 8.079785 21 N 6.473533 7.115253 7.353101 11.192625 9.726033 22 C 1.446237 5.062479 3.305193 8.652338 7.223704 23 C 3.989947 6.246574 5.845407 10.051384 8.212022 24 C 2.402324 5.700957 4.654986 9.153164 7.381857 25 C 4.261292 7.087653 5.928920 11.017535 9.289868 26 C 3.790810 7.119523 5.762746 10.696436 8.904241 27 C 4.271009 5.083503 5.160774 9.312249 7.904306 28 C 6.154789 5.732364 6.184234 9.914484 8.966749 29 C 5.594247 5.904514 6.175407 10.105898 8.826936 30 C 4.140299 3.575085 3.905759 7.986535 7.149242 31 C 5.921124 7.118388 7.194540 11.109535 9.434405 32 H 4.583892 0.996364 4.309177 3.953176 3.552286 33 H 3.376981 3.638146 0.975801 6.919483 6.778720 34 H 6.267685 4.264480 7.053969 3.066279 0.973051 35 H 7.666162 4.642816 7.156973 0.973521 3.356418 36 H 6.079804 8.567759 7.450020 12.665546 10.960559 37 H 4.979192 8.335154 7.202071 11.356975 9.351792 38 H 2.353846 3.397182 3.337643 7.644185 6.314951 39 H 2.085896 5.736430 3.635430 8.994963 7.631783 40 H 2.071741 5.263087 3.151780 9.189211 7.919945 41 H 4.802630 6.976475 6.828861 10.520134 8.512341 42 H 2.699768 5.902930 5.129751 8.883808 6.972626 43 H 4.011404 6.736119 5.265539 10.870735 9.347533 44 H 4.057045 7.584187 5.751454 11.170744 9.512378 45 H 3.881967 2.790219 3.155606 7.210976 6.615940 46 H 6.592355 8.030041 8.066986 11.888883 10.077520 11 12 13 14 15 11 O 0.000000 12 O 2.699826 0.000000 13 O 3.607339 3.084814 0.000000 14 O 9.903948 9.390075 6.891532 0.000000 15 O 7.626067 6.508935 5.220680 4.170156 0.000000 16 O 10.561454 9.981669 7.114819 4.104454 6.968907 17 O 7.122807 8.818358 6.463454 8.568579 9.521309 18 N 3.207582 4.304605 2.335975 8.003410 7.068537 19 N 5.055924 5.700228 2.871607 5.716899 5.659493 20 N 6.773735 7.931063 5.209325 6.281108 7.394114 21 N 4.535873 6.318152 4.570317 9.220473 8.953766 22 C 4.551483 3.754232 2.436039 5.830919 3.115618 23 C 2.481789 2.882589 1.419650 8.063982 6.426967 24 C 3.650637 2.452661 1.445676 6.942432 4.406575 25 C 1.403063 2.380632 2.350626 8.524038 6.317093 26 C 2.446613 1.414421 2.392682 8.306925 5.499590 27 C 4.277750 5.360810 2.866185 7.078329 6.745417 28 C 6.270566 7.770520 5.303492 7.629608 8.355792 29 C 4.946044 6.459520 4.194950 7.935300 7.998058 30 C 6.266666 7.063662 4.231795 5.320857 6.149639 31 C 3.470599 5.099079 3.660720 9.215694 8.442539 32 H 9.095973 8.739897 5.784574 3.172159 5.775421 33 H 8.181143 7.938753 5.814244 2.553189 2.882868 34 H 10.550303 9.399744 6.978277 5.745231 7.270095 35 H 12.823296 11.957919 9.312854 4.495290 7.737304 36 H 0.970451 3.652033 4.058252 10.096938 8.112194 37 H 3.600194 0.969611 3.640415 9.490822 6.323984 38 H 5.075213 5.230432 2.291177 5.205721 4.808454 39 H 5.101949 3.969818 3.376540 6.104169 2.658529 40 H 4.262322 4.132988 2.788127 5.976205 3.595582 41 H 2.621578 2.711785 2.089191 8.911407 7.212162 42 H 4.419942 2.553685 2.059390 7.104577 4.408649 43 H 2.078551 3.317326 2.699990 7.997961 5.951060 44 H 2.890459 2.087515 3.308906 8.453168 5.292315 45 H 6.988908 7.514068 4.647023 4.278584 5.554979 46 H 3.243964 4.912515 4.098681 10.141527 9.095868 16 17 18 19 20 16 O 0.000000 17 O 8.212438 0.000000 18 N 7.877316 4.604526 0.000000 19 N 6.067698 4.078890 2.488766 0.000000 20 N 6.400380 2.307264 4.098121 2.384207 0.000000 21 N 8.782372 3.062458 2.255720 3.570569 3.771705 22 C 7.416050 7.577088 4.236391 3.658212 5.871992 23 C 8.183511 6.014164 1.451075 3.185700 5.243740 24 C 7.791225 7.594629 3.528872 3.832442 6.195962 25 C 9.277177 6.657863 2.519003 3.924688 5.900053 26 C 9.270352 7.941208 3.688050 4.653246 6.874050 27 C 7.065116 3.605393 1.373932 1.370626 2.739967 28 C 7.431985 1.217855 3.609954 2.862158 1.431347 29 C 7.694901 2.386548 2.218228 2.416961 2.427339 30 C 5.724805 3.472220 3.659931 1.382753 1.288298 31 C 8.842163 4.272785 1.396379 3.546397 4.502144 32 H 1.774463 6.868037 6.469045 4.434887 4.859489 33 H 6.032244 7.833653 6.869510 4.720001 5.589100 34 H 2.695432 9.683791 8.175726 7.006890 8.013212 35 H 2.748717 10.724171 10.385517 8.445793 8.783766 36 H 10.726305 6.491437 3.082574 4.960444 6.385614 37 H 10.203798 9.662887 5.164249 6.339790 8.638160 38 H 5.691701 5.078822 2.801829 1.014954 3.279491 39 H 8.039972 8.616196 5.258782 4.725091 6.876560 40 H 7.780952 6.955716 3.998857 3.302339 5.317898 41 H 8.682570 6.628057 2.069640 4.116941 6.079114 42 H 7.749883 8.462708 4.324951 4.630686 7.014219 43 H 9.096183 6.154819 2.653441 3.461015 5.278603 44 H 9.866579 8.505384 4.538873 5.231610 7.368552 45 H 5.095454 4.365847 4.539553 2.072271 2.062000 46 H 9.675626 5.193903 2.158665 4.539530 5.581391 21 22 23 24 25 21 N 0.000000 22 C 6.285601 0.000000 23 C 3.628972 3.414746 0.000000 24 C 5.755241 1.525484 2.346845 0.000000 25 C 4.356048 3.212622 1.543875 2.374781 0.000000 26 C 5.757194 2.558339 2.368704 1.545707 1.533815 27 C 2.263475 4.283893 2.552791 4.031589 3.416170 28 C 2.585120 6.380787 4.966715 6.417903 5.648697 29 C 1.384285 5.611498 3.633686 5.369947 4.392488 30 C 4.076969 4.699821 4.539093 5.120169 5.201731 31 C 1.304999 5.574896 2.525185 4.806085 3.330209 32 H 7.421887 5.950451 6.819114 6.452840 7.794578 33 H 8.183622 4.195684 6.817515 5.588822 6.865450 34 H 9.449414 7.553932 8.129622 7.550821 9.323390 35 H 11.429255 9.109618 10.526434 9.700266 11.472127 36 H 3.949193 5.056861 2.811263 4.307542 1.935919 37 H 7.240786 3.904200 3.719214 2.732708 3.231775 38 H 4.347680 2.876838 3.040478 3.115139 3.790946 39 H 7.320735 1.094936 4.313026 2.161201 3.885715 40 H 5.829226 1.095892 3.421785 2.184176 2.977460 41 H 3.956856 4.242439 1.096545 2.927134 2.167087 42 H 6.579994 2.150994 3.082329 1.095845 3.285277 43 H 4.266720 2.980702 2.155386 2.689555 1.100524 44 H 6.494140 2.644755 3.346884 2.212196 2.194539 45 H 5.157364 4.678639 5.215229 5.350524 5.814573 46 H 2.132361 6.110291 2.798915 5.137751 3.475717 26 27 28 29 30 26 C 0.000000 27 C 4.492329 0.000000 28 C 6.850243 2.469453 0.000000 29 C 5.660826 1.383163 1.466312 0.000000 30 C 5.963188 2.325768 2.375941 2.710444 0.000000 31 C 4.687559 2.193958 3.578024 2.136773 4.446177 32 H 7.879707 5.552076 5.984009 6.241981 4.056352 33 H 6.675829 6.026626 6.818562 6.958185 4.544126 34 H 9.035396 7.785755 8.789763 8.627212 7.171461 35 H 11.232544 9.577288 9.954903 10.284468 8.058303 36 H 3.262160 4.041483 5.745278 4.463898 6.049188 37 H 1.952194 6.146095 8.580786 7.310297 7.688720 38 H 4.188238 2.090265 3.864198 3.330510 2.100118 39 H 2.900650 5.364250 7.428635 6.677526 5.695172 40 H 2.758293 3.896126 5.799869 5.110673 4.242778 41 H 2.765376 3.352939 5.663427 4.256122 5.447855 42 H 2.190759 4.878585 7.279003 6.228443 5.892185 43 H 2.151575 3.128175 5.140482 4.063696 4.597963 44 H 1.099502 5.196508 7.425622 6.332518 6.444967 45 H 6.357951 3.281914 3.368978 3.796719 1.088040 46 H 4.782559 3.222698 4.607110 3.194868 5.510925 31 32 33 34 35 31 C 0.000000 32 H 7.496940 0.000000 33 H 8.098868 4.558550 0.000000 34 H 9.178390 3.729394 7.384627 0.000000 35 H 11.448852 4.058150 6.974785 3.850294 0.000000 36 H 3.049309 9.214502 8.347730 10.907978 13.067393 37 H 6.031131 9.030900 8.078011 9.465002 12.014784 38 H 4.071957 4.083988 4.247897 6.396888 7.955562 39 H 6.567399 6.649765 4.383398 8.056578 9.478569 40 H 5.251178 6.178072 4.030106 8.231640 9.553745 41 H 2.702287 7.463331 7.804367 8.343617 11.054612 42 H 5.574383 6.597108 6.015754 7.154593 9.518080 43 H 3.511536 7.501140 6.161618 9.442734 11.246921 44 H 5.509259 8.419364 6.591328 9.734254 11.681058 45 H 5.455542 3.361954 3.666910 6.754239 7.230226 46 H 1.082950 8.399188 8.995279 9.785020 12.281437 36 37 38 39 40 36 H 0.000000 37 H 4.562159 0.000000 38 H 5.171443 5.756149 0.000000 39 H 5.696017 3.874535 3.934464 0.000000 40 H 4.598679 4.444530 2.767277 1.785230 0.000000 41 H 3.049011 3.562490 3.960999 5.041449 4.399280 42 H 5.171057 2.509185 3.805766 2.436359 3.075195 43 H 2.225231 4.056780 3.438515 3.695709 2.388088 44 H 3.650599 2.297028 4.768548 2.642576 2.693485 45 H 6.858831 8.035306 2.358501 5.571669 4.296479 46 H 2.861204 5.862332 4.952759 7.030005 5.863465 41 42 43 44 45 41 H 0.000000 42 H 3.367068 0.000000 43 H 3.049729 3.750078 0.000000 44 H 3.826045 2.801838 2.427794 0.000000 45 H 6.151486 6.033100 5.173490 6.751009 0.000000 46 H 2.583151 5.814641 3.908699 5.632384 6.501455 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.270977 -0.111900 -0.804531 2 15 0 1.197545 -2.054972 -1.383053 3 15 0 4.888180 0.791936 1.466754 4 8 0 2.402738 -1.443980 -0.475128 5 8 0 4.439731 -0.282563 0.345276 6 8 0 -0.043080 -1.743688 -0.406713 7 8 0 2.346723 1.071289 -0.286643 8 8 0 0.960283 -0.952890 -2.533106 9 8 0 6.482435 0.750356 1.427016 10 8 0 4.558437 0.019713 2.823132 11 8 0 -5.631048 -1.529161 0.462336 12 8 0 -4.086626 -3.354759 1.715735 13 8 0 -2.134199 -1.024843 1.190764 14 8 0 3.803130 -0.070839 -2.175425 15 8 0 1.395296 -3.453973 -1.792102 16 8 0 4.246935 2.120961 1.266318 17 8 0 -3.083763 4.923623 -1.152380 18 7 0 -3.517939 0.838710 0.927678 19 7 0 -1.497362 1.227941 -0.472225 20 7 0 -1.394393 3.386547 -1.479328 21 7 0 -4.480936 2.855561 0.622354 22 6 0 -1.301965 -2.421936 -0.623018 23 6 0 -3.479550 -0.575522 1.250313 24 6 0 -2.087388 -2.377977 0.683994 25 6 0 -4.243779 -1.478785 0.258536 26 6 0 -3.557104 -2.826022 0.515472 27 6 0 -2.698352 1.563528 0.096650 28 6 0 -2.648841 3.807352 -0.933399 29 6 0 -3.296920 2.796059 -0.092357 30 6 0 -0.904371 2.221646 -1.229137 31 6 0 -4.584758 1.694585 1.209192 32 1 0 2.848667 1.754201 0.237213 33 1 0 1.651900 -0.963550 -3.221393 34 1 0 4.236186 0.628239 3.510649 35 1 0 6.852222 1.385998 0.789082 36 1 0 -6.020860 -0.737152 0.059170 37 1 0 -3.711419 -4.237957 1.854759 38 1 0 -0.982409 0.402880 -0.182000 39 1 0 -1.113611 -3.460884 -0.912834 40 1 0 -1.833644 -1.912994 -1.434976 41 1 0 -3.904000 -0.703072 2.253301 42 1 0 -1.574704 -2.991905 1.433076 43 1 0 -3.994503 -1.150911 -0.762009 44 1 0 -3.689766 -3.519904 -0.327044 45 1 0 0.063377 1.936726 -1.636708 46 1 0 -5.381316 1.381478 1.872697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1667838 0.0733187 0.0613079 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4126.2953811899 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49768162 A.U. after 12 cycles Convg = 0.7140D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003322330 RMS 0.000540497 Step number 24 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.39D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00233 0.00435 0.00629 0.00862 0.01120 Eigenvalues --- 0.01313 0.01414 0.01633 0.01965 0.02269 Eigenvalues --- 0.02288 0.02346 0.02411 0.02522 0.02678 Eigenvalues --- 0.02797 0.02873 0.02969 0.03168 0.03499 Eigenvalues --- 0.03802 0.04145 0.04361 0.04713 0.05150 Eigenvalues --- 0.05288 0.05396 0.05401 0.05469 0.05514 Eigenvalues --- 0.05585 0.05656 0.05767 0.05926 0.06001 Eigenvalues --- 0.06409 0.06589 0.07281 0.07569 0.08169 Eigenvalues --- 0.09463 0.09789 0.11697 0.12901 0.13439 Eigenvalues --- 0.13697 0.13848 0.14191 0.14879 0.14943 Eigenvalues --- 0.15167 0.15435 0.15592 0.15806 0.15905 Eigenvalues --- 0.16001 0.16013 0.16018 0.16021 0.16094 Eigenvalues --- 0.16333 0.16664 0.17285 0.17378 0.18212 Eigenvalues --- 0.19588 0.20164 0.21036 0.21526 0.21655 Eigenvalues --- 0.22022 0.22282 0.22537 0.23410 0.23713 Eigenvalues --- 0.23903 0.24350 0.24907 0.24982 0.25081 Eigenvalues --- 0.25281 0.25732 0.27159 0.27441 0.27912 Eigenvalues --- 0.28822 0.33911 0.34007 0.34204 0.34251 Eigenvalues --- 0.34273 0.34365 0.35569 0.36416 0.38240 Eigenvalues --- 0.39205 0.39796 0.41430 0.41702 0.43004 Eigenvalues --- 0.44210 0.45975 0.48095 0.50134 0.51100 Eigenvalues --- 0.51345 0.51499 0.54475 0.55341 0.56035 Eigenvalues --- 0.56682 0.59786 0.61439 0.62900 0.65221 Eigenvalues --- 0.66840 0.76307 0.76978 0.77270 0.79613 Eigenvalues --- 0.84035 0.92528 0.93761 0.93955 0.95480 Eigenvalues --- 0.96116 0.97626 0.98337 0.99706 0.99925 Eigenvalues --- 1.00362 1.026081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.74145 0.37257 0.46048 -1.84589 0.67320 DIIS coeff's: 0.37696 0.20956 -0.27982 0.56997 -0.23190 DIIS coeff's: -0.15095 0.06323 0.23416 -0.08137 0.00127 DIIS coeff's: -0.12413 0.01121 Cosine: 0.264 > 0.000 Length: 4.007 GDIIS step was calculated using 17 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.06314605 RMS(Int)= 0.00129185 Iteration 2 RMS(Cart)= 0.00204473 RMS(Int)= 0.00023157 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00023157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06857 -0.00035 -0.00171 0.00003 -0.00168 3.06689 R2 3.11499 -0.00302 -0.00663 -0.00471 -0.01134 3.10366 R3 3.00127 -0.00001 0.00225 -0.00262 -0.00037 3.00090 R4 2.78003 0.00080 0.00049 0.00144 0.00193 2.78196 R5 3.07633 0.00332 0.00229 0.00437 0.00666 3.08299 R6 3.04081 -0.00245 -0.00266 -0.00355 -0.00621 3.03460 R7 3.04328 -0.00024 0.00015 0.00017 0.00032 3.04360 R8 2.77965 -0.00007 -0.00022 0.00008 -0.00014 2.77951 R9 3.05491 0.00108 0.00351 -0.00052 0.00299 3.05790 R10 3.01467 -0.00030 0.00011 -0.00039 -0.00028 3.01438 R11 3.01458 -0.00068 -0.00095 -0.00165 -0.00260 3.01198 R12 2.81415 -0.00043 -0.00160 -0.00116 -0.00275 2.81140 R13 2.73299 -0.00060 0.00037 0.00083 0.00120 2.73420 R14 1.88286 -0.00005 -0.00208 -0.00222 -0.00430 1.87855 R15 1.84400 0.00016 -0.00090 0.00113 0.00024 1.84423 R16 1.83969 -0.00023 -0.00051 -0.00014 -0.00065 1.83904 R17 1.83880 -0.00048 -0.00080 -0.00049 -0.00129 1.83751 R18 2.65141 -0.00051 -0.00085 -0.00019 -0.00105 2.65036 R19 1.83389 -0.00003 0.00000 0.00008 0.00008 1.83397 R20 2.67287 -0.00015 0.00042 -0.00022 0.00020 2.67307 R21 1.83230 -0.00000 -0.00002 0.00001 -0.00001 1.83229 R22 2.68275 -0.00069 -0.00035 -0.00013 -0.00045 2.68230 R23 2.73193 -0.00098 0.00003 -0.00027 -0.00051 2.73143 R24 2.30141 -0.00034 0.00025 -0.00023 0.00002 2.30143 R25 2.74213 -0.00066 0.00069 0.00141 0.00210 2.74424 R26 2.59636 0.00028 0.00073 -0.00082 -0.00009 2.59627 R27 2.63877 -0.00006 -0.00026 0.00020 -0.00005 2.63872 R28 2.59011 0.00024 0.00063 -0.00056 0.00006 2.59017 R29 2.61302 -0.00049 0.00044 0.00065 0.00109 2.61411 R30 1.91799 -0.00054 -0.00121 -0.00056 -0.00177 1.91622 R31 2.70485 -0.00009 -0.00129 -0.00113 -0.00242 2.70244 R32 2.43453 -0.00041 0.00030 -0.00115 -0.00085 2.43368 R33 2.61592 -0.00009 -0.00095 -0.00033 -0.00129 2.61463 R34 2.46609 0.00015 -0.00004 0.00037 0.00033 2.46642 R35 2.88275 -0.00093 -0.00066 -0.00259 -0.00325 2.87950 R36 2.06913 -0.00001 0.00015 -0.00003 0.00012 2.06925 R37 2.07094 -0.00017 -0.00077 -0.00010 -0.00087 2.07007 R38 2.91750 -0.00011 0.00047 -0.00076 -0.00001 2.91749 R39 2.07217 0.00009 -0.00008 -0.00012 -0.00020 2.07197 R40 2.92096 0.00097 -0.00104 0.00149 0.00025 2.92121 R41 2.07085 -0.00018 -0.00053 -0.00018 -0.00071 2.07014 R42 2.89849 0.00046 -0.00059 0.00024 -0.00021 2.89828 R43 2.07969 0.00003 0.00014 -0.00019 -0.00005 2.07964 R44 2.07776 -0.00014 -0.00052 -0.00009 -0.00061 2.07715 R45 2.61380 0.00001 0.00114 -0.00007 0.00106 2.61486 R46 2.77093 -0.00020 -0.00064 0.00003 -0.00061 2.77032 R47 2.05610 0.00048 -0.00016 0.00048 0.00032 2.05642 R48 2.04648 -0.00025 -0.00069 -0.00008 -0.00077 2.04571 A1 1.72407 -0.00065 -0.00018 0.00164 0.00145 1.72552 A2 1.80681 0.00008 0.00401 -0.00267 0.00139 1.80820 A3 1.98815 0.00029 -0.00052 0.00085 0.00038 1.98853 A4 1.83620 0.00131 0.00375 0.00087 0.00464 1.84083 A5 1.97841 0.00034 0.00067 0.00460 0.00530 1.98371 A6 2.08700 -0.00123 -0.00643 -0.00462 -0.01103 2.07597 A7 1.73127 -0.00034 0.00230 -0.00305 -0.00074 1.73053 A8 1.82400 -0.00030 0.00278 0.00135 0.00411 1.82811 A9 1.99603 0.00046 -0.00479 0.00224 -0.00259 1.99344 A10 1.75923 0.00020 0.00156 -0.00014 0.00149 1.76072 A11 2.04471 0.00012 0.00033 0.00155 0.00186 2.04657 A12 2.06246 -0.00021 -0.00087 -0.00227 -0.00317 2.05929 A13 1.81586 -0.00010 -0.00120 -0.00008 -0.00129 1.81457 A14 1.78315 -0.00009 -0.00070 -0.00125 -0.00196 1.78119 A15 1.96098 0.00052 -0.00007 -0.00093 -0.00102 1.95997 A16 1.78762 0.00005 0.00056 -0.00131 -0.00074 1.78688 A17 2.03782 -0.00029 0.00189 -0.00067 0.00123 2.03904 A18 2.04592 -0.00011 -0.00079 0.00382 0.00304 2.04896 A19 2.20260 -0.00110 -0.00023 -0.00704 -0.00727 2.19533 A20 2.22910 0.00130 -0.00413 0.00576 0.00163 2.23073 A21 2.08248 -0.00088 -0.00244 0.00174 -0.00070 2.08178 A22 1.97022 -0.00060 -0.00494 0.00390 -0.00104 1.96918 A23 1.97340 -0.00056 -0.00004 -0.00615 -0.00619 1.96721 A24 1.95941 0.00018 0.00042 0.00076 0.00118 1.96058 A25 1.94602 0.00018 0.00184 -0.00055 0.00129 1.94731 A26 1.88337 0.00014 0.00025 0.00018 0.00042 1.88380 A27 1.89368 0.00020 0.00079 0.00041 0.00121 1.89489 A28 1.91945 0.00012 0.00232 0.00110 0.00105 1.92050 A29 2.25604 -0.00106 0.00133 -0.00120 0.00014 2.25618 A30 2.18065 0.00110 -0.00346 0.00230 -0.00119 2.17946 A31 1.82795 -0.00005 -0.00002 -0.00042 -0.00044 1.82751 A32 2.01198 0.00003 0.00176 -0.00033 0.00145 2.01343 A33 2.12342 0.00003 -0.00062 -0.00024 -0.00078 2.12265 A34 2.12132 0.00001 -0.00055 0.00067 0.00017 2.12149 A35 2.12365 0.00025 0.00100 0.00045 0.00142 2.12507 A36 1.83587 0.00010 -0.00004 0.00003 -0.00000 1.83587 A37 1.88232 -0.00042 -0.00226 -0.00163 -0.00388 1.87844 A38 1.91224 0.00055 0.00005 0.00169 0.00176 1.91400 A39 1.89160 -0.00028 -0.00031 -0.00203 -0.00236 1.88923 A40 1.92058 0.00042 0.00169 0.00014 0.00187 1.92245 A41 1.95156 -0.00023 -0.00029 0.00162 0.00131 1.95287 A42 1.90499 -0.00004 0.00102 0.00018 0.00121 1.90620 A43 1.90097 -0.00098 -0.00124 0.00271 0.00184 1.90281 A44 1.83069 0.00030 0.00376 -0.00009 0.00290 1.83359 A45 1.94805 0.00011 -0.00114 -0.00221 -0.00321 1.94484 A46 1.99795 0.00036 -0.00247 -0.00083 -0.00295 1.99500 A47 1.88231 0.00037 0.00099 -0.00114 -0.00028 1.88202 A48 1.90490 -0.00015 0.00002 0.00150 0.00159 1.90649 A49 1.92195 -0.00055 -0.00092 0.00233 0.00180 1.92375 A50 1.85328 0.00024 -0.00055 -0.00116 -0.00285 1.85043 A51 1.87539 -0.00015 -0.00073 -0.00334 -0.00369 1.87170 A52 1.96903 0.00005 -0.00161 0.00225 0.00114 1.97017 A53 1.90567 0.00032 0.00036 -0.00187 -0.00177 1.90390 A54 1.93583 0.00006 0.00342 0.00159 0.00513 1.94096 A55 2.00108 0.00009 -0.00046 0.00019 0.00008 2.00116 A56 1.96794 0.00021 0.00108 -0.00012 0.00124 1.96918 A57 1.94911 -0.00001 -0.00116 -0.00027 -0.00156 1.94755 A58 1.75654 -0.00006 0.00022 0.00037 -0.00010 1.75644 A59 1.88523 -0.00008 0.00067 0.00003 0.00072 1.88596 A60 1.89191 -0.00017 -0.00019 -0.00016 -0.00024 1.89167 A61 1.95175 0.00004 -0.00104 -0.00104 -0.00195 1.94980 A62 1.87852 0.00027 -0.00095 -0.00090 -0.00166 1.87687 A63 1.94891 -0.00010 -0.00056 0.00136 0.00061 1.94952 A64 1.76129 -0.00058 -0.00231 -0.00059 -0.00385 1.75743 A65 1.96189 0.00029 0.00200 0.00122 0.00363 1.96551 A66 1.95190 0.00005 0.00266 -0.00039 0.00266 1.95455 A67 2.27126 -0.00008 0.00197 -0.00077 0.00123 2.27249 A68 1.86983 0.00003 -0.00071 0.00077 0.00007 1.86991 A69 2.14201 0.00005 -0.00127 0.00003 -0.00127 2.14074 A70 2.11049 -0.00010 -0.00028 -0.00012 -0.00033 2.11016 A71 2.18640 0.00013 -0.00053 0.00039 -0.00006 2.18634 A72 1.98598 0.00001 0.00080 -0.00014 0.00070 1.98669 A73 1.91548 -0.00004 0.00039 -0.00040 0.00002 1.91550 A74 2.27120 0.00027 -0.00013 0.00048 0.00038 2.27158 A75 2.09634 -0.00023 -0.00024 -0.00005 -0.00030 2.09604 A76 2.20557 -0.00011 -0.00205 0.00002 -0.00204 2.20353 A77 1.98046 0.00015 0.00032 0.00073 0.00107 1.98152 A78 2.09711 -0.00004 0.00173 -0.00075 0.00100 2.09811 A79 1.97560 -0.00003 0.00041 0.00002 0.00039 1.97599 A80 2.10395 -0.00001 0.00037 0.00009 0.00041 2.10436 A81 2.20340 0.00004 -0.00068 -0.00013 -0.00086 2.20254 D1 -2.96366 0.00160 0.00945 0.02500 0.03447 -2.92919 D2 1.43340 0.00040 0.00455 0.02422 0.02879 1.46219 D3 -0.86082 0.00174 0.01003 0.03179 0.04178 -0.81905 D4 -2.19902 0.00022 0.04322 -0.02087 0.02238 -2.17664 D5 -0.33694 0.00040 0.04847 -0.02296 0.02548 -0.31146 D6 1.97415 0.00011 0.04358 -0.02486 0.01872 1.99287 D7 2.35722 0.00052 0.03612 -0.00590 0.03030 2.38753 D8 0.55630 0.00080 0.03391 -0.00705 0.02681 0.58311 D9 -1.69170 0.00007 0.03454 -0.01061 0.02390 -1.66780 D10 -1.93300 0.00019 0.05059 -0.02543 0.02522 -1.90778 D11 -0.12201 0.00022 0.05377 -0.02619 0.02752 -0.09449 D12 2.15966 0.00004 0.05124 -0.02644 0.02480 2.18446 D13 -2.85501 -0.00057 -0.01216 0.00963 -0.00253 -2.85754 D14 1.56398 -0.00021 -0.01596 0.00900 -0.00697 1.55701 D15 -0.69863 -0.00018 -0.01635 0.01104 -0.00530 -0.70392 D16 1.31498 -0.00043 -0.00204 -0.01896 -0.02097 1.29401 D17 3.10489 -0.00081 0.00166 -0.02190 -0.02025 3.08464 D18 -0.92704 -0.00063 0.00283 -0.02150 -0.01869 -0.94573 D19 -2.36143 0.00042 -0.06608 0.03490 -0.03117 -2.39260 D20 2.06636 0.00042 -0.06610 0.03673 -0.02936 2.03700 D21 -0.14128 0.00031 -0.06459 0.03342 -0.03119 -0.17247 D22 1.56281 -0.00041 -0.00384 -0.01510 -0.01893 1.54389 D23 -2.86833 -0.00052 -0.00477 -0.01689 -0.02165 -2.88998 D24 -0.60866 -0.00081 -0.00397 -0.01340 -0.01739 -0.62605 D25 -2.51496 -0.00056 -0.01156 -0.00549 -0.01703 -2.53199 D26 1.89102 -0.00045 -0.01021 -0.00464 -0.01485 1.87616 D27 -0.36362 -0.00004 -0.01267 -0.00534 -0.01800 -0.38162 D28 2.76669 0.00041 0.02439 -0.01552 0.00882 2.77551 D29 0.67632 -0.00016 0.02352 -0.01569 0.00786 0.68418 D30 -1.40072 -0.00027 0.02247 -0.01569 0.00678 -1.39393 D31 1.40814 -0.00004 0.00393 -0.00167 0.00248 1.41063 D32 -2.87867 0.00009 0.00466 -0.00115 0.00328 -2.87539 D33 -0.74336 0.00001 0.00434 -0.00164 0.00271 -0.74065 D34 -1.29761 -0.00030 -0.00972 -0.00198 -0.01217 -1.30977 D35 3.06647 0.00022 -0.00596 -0.00031 -0.00579 3.06068 D36 0.91787 0.00003 -0.00828 -0.00008 -0.00838 0.90950 D37 -2.52311 -0.00002 0.02778 0.00259 0.03045 -2.49266 D38 -0.37678 0.00005 0.02636 0.00301 0.02963 -0.34714 D39 1.68371 0.00010 0.02804 0.00361 0.03158 1.71529 D40 2.06099 -0.00027 -0.03482 -0.00036 -0.03522 2.02577 D41 -0.07593 -0.00017 -0.03197 -0.00371 -0.03588 -0.11181 D42 -2.14840 -0.00029 -0.03528 -0.00327 -0.03852 -2.18692 D43 0.53824 0.00013 -0.00456 0.00376 -0.00107 0.53717 D44 -1.50433 0.00022 -0.00696 0.00253 -0.00417 -1.50850 D45 2.65525 -0.00010 -0.00606 0.00200 -0.00405 2.65120 D46 -2.84135 0.00006 -0.01811 0.00802 -0.01037 -2.85172 D47 1.39926 0.00015 -0.02051 0.00679 -0.01347 1.38580 D48 -0.72434 -0.00017 -0.01961 0.00625 -0.01335 -0.73769 D49 -0.22189 0.00045 -0.00393 0.00515 0.00129 -0.22060 D50 2.93296 0.00062 -0.00393 0.00309 -0.00078 2.93218 D51 3.12089 0.00035 0.00801 0.00122 0.00926 3.13014 D52 -0.00745 0.00052 0.00801 -0.00084 0.00718 -0.00026 D53 -2.94767 -0.00007 0.00529 -0.00223 0.00315 -2.94452 D54 0.21534 -0.00001 0.00709 -0.00124 0.00590 0.22124 D55 0.00404 -0.00029 -0.00515 0.00097 -0.00417 -0.00013 D56 -3.11614 -0.00023 -0.00336 0.00196 -0.00141 -3.11755 D57 -3.10199 0.00007 0.00317 -0.00177 0.00138 -3.10061 D58 0.02455 -0.00012 0.00318 0.00057 0.00374 0.02829 D59 -0.20208 0.00039 0.00641 -0.00123 0.00523 -0.19684 D60 2.92446 0.00019 0.00642 0.00111 0.00759 2.93205 D61 -0.04719 0.00016 -0.00169 -0.00040 -0.00210 -0.04929 D62 3.10506 0.00011 -0.00534 0.00029 -0.00507 3.09999 D63 -2.94743 -0.00016 -0.00507 -0.00081 -0.00580 -2.95323 D64 0.20483 -0.00021 -0.00872 -0.00011 -0.00878 0.19605 D65 3.11003 0.00096 0.01785 0.00727 0.02510 3.13513 D66 -0.00604 -0.00051 -0.00195 0.00192 -0.00005 -0.00609 D67 0.03850 0.00019 0.00122 -0.00093 0.00031 0.03881 D68 -3.11440 0.00024 0.00508 -0.00165 0.00346 -3.11094 D69 -0.00600 0.00041 0.00527 0.00011 0.00537 -0.00063 D70 -3.12793 0.00018 0.00027 -0.00204 -0.00177 -3.12970 D71 0.00115 -0.00007 -0.00000 -0.00067 -0.00068 0.00047 D72 3.11987 -0.00013 -0.00191 -0.00173 -0.00360 3.11627 D73 0.88122 -0.00076 0.02215 -0.00778 0.01479 0.89601 D74 2.94832 -0.00079 0.01973 -0.00621 0.01315 2.96147 D75 -1.17395 -0.00045 0.02326 -0.00396 0.01927 -1.15467 D76 2.96630 -0.00010 0.02188 -0.00663 0.01566 2.98197 D77 -1.24978 -0.00013 0.01946 -0.00506 0.01402 -1.23576 D78 0.91113 0.00021 0.02299 -0.00281 0.02015 0.93128 D79 -1.19677 -0.00001 0.02419 -0.00521 0.01939 -1.17738 D80 0.87033 -0.00004 0.02177 -0.00364 0.01774 0.88808 D81 3.03125 0.00030 0.02530 -0.00139 0.02387 3.05512 D82 2.78979 0.00033 -0.00875 -0.00083 -0.00970 2.78009 D83 0.67301 0.00007 -0.00998 -0.00102 -0.01118 0.66182 D84 -1.30801 0.00031 -0.01008 -0.00102 -0.01113 -1.31914 D85 -1.41093 -0.00049 -0.00909 0.00198 -0.00714 -1.41807 D86 2.75547 -0.00075 -0.01032 0.00179 -0.00862 2.74685 D87 0.77445 -0.00050 -0.01042 0.00179 -0.00857 0.76588 D88 0.70025 0.00012 -0.00945 0.00106 -0.00834 0.69192 D89 -1.41653 -0.00014 -0.01068 0.00086 -0.00982 -1.42635 D90 2.88563 0.00010 -0.01078 0.00086 -0.00976 2.87587 D91 -1.49969 0.00001 0.02683 0.00442 0.03135 -1.46834 D92 0.49304 0.00004 0.02409 0.00268 0.02668 0.51972 D93 2.57505 -0.00011 0.02680 0.00244 0.02919 2.60425 D94 2.67670 0.00050 0.02930 0.00099 0.03035 2.70705 D95 -1.61375 0.00052 0.02655 -0.00075 0.02568 -1.58807 D96 0.46826 0.00037 0.02926 -0.00100 0.02819 0.49645 D97 0.53252 0.00000 0.02745 0.00060 0.02797 0.56049 D98 2.52526 0.00003 0.02470 -0.00114 0.02330 2.54856 D99 -1.67591 -0.00012 0.02741 -0.00138 0.02581 -1.65010 D100 -0.78128 -0.00007 -0.01091 -0.00339 -0.01433 -0.79561 D101 -2.82850 0.00005 -0.00829 -0.00163 -0.00978 -2.83828 D102 1.36549 0.00003 -0.01057 -0.00255 -0.01301 1.35248 D103 1.35884 0.00011 -0.01079 -0.00300 -0.01368 1.34516 D104 -0.68838 0.00022 -0.00817 -0.00123 -0.00913 -0.69751 D105 -2.77758 0.00020 -0.01045 -0.00215 -0.01236 -2.78993 D106 -2.94841 -0.00007 -0.01003 -0.00285 -0.01301 -2.96141 D107 1.28756 0.00005 -0.00741 -0.00109 -0.00845 1.27910 D108 -0.80164 0.00002 -0.00969 -0.00200 -0.01168 -0.81332 D109 0.00859 -0.00060 -0.00852 0.00049 -0.00803 0.00056 D110 3.13280 -0.00039 -0.00412 0.00240 -0.00171 3.13109 D111 -3.12095 -0.00044 -0.00859 -0.00137 -0.00993 -3.13088 D112 0.00326 -0.00023 -0.00419 0.00053 -0.00361 -0.00035 D113 -0.00792 -0.00077 -0.01204 -0.00501 -0.01706 -0.02498 D114 -3.12812 -0.00102 -0.01748 -0.00734 -0.02483 3.13024 D115 3.10685 0.00078 0.00878 0.00061 0.00937 3.11622 D116 -0.01335 0.00053 0.00333 -0.00172 0.00159 -0.01175 Item Value Threshold Converged? Maximum Force 0.003322 0.002500 NO RMS Force 0.000540 0.001667 YES Maximum Displacement 0.362087 0.010000 NO RMS Displacement 0.063352 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.896870 0.000000 3 P 2.928232 5.458673 0.000000 4 O 1.622929 1.631446 3.854997 0.000000 5 O 1.642384 4.073405 1.618171 2.480501 0.000000 6 O 3.697167 1.605841 5.859794 2.464497 4.782192 7 O 1.588009 3.520733 3.098954 2.523470 2.571130 8 O 3.003013 1.610603 5.879402 2.567686 4.553609 9 O 4.010287 6.603386 1.595142 4.999984 2.531596 10 O 3.831554 5.743776 1.593871 4.167894 2.497238 11 O 9.066449 7.069960 10.851526 8.079422 10.164790 12 O 8.395812 6.262631 9.888483 7.106577 9.179185 13 O 5.809386 4.334292 7.293409 4.857909 6.702037 14 O 1.472151 3.347350 3.907259 2.596088 2.608662 15 O 3.962686 1.470856 6.372940 2.606442 4.875329 16 O 3.198808 5.818999 1.487729 4.371675 2.580437 17 O 8.016836 8.093137 9.416619 8.372287 9.249855 18 N 7.012901 5.953239 8.473168 6.478985 8.074869 19 N 4.885610 4.271044 6.718982 4.679214 6.165020 20 N 5.765065 5.930737 7.442650 6.156276 7.087686 21 N 8.346868 7.704513 9.697013 8.156496 9.470972 22 C 5.109581 2.635276 7.289316 3.835300 6.211790 23 C 7.033437 5.549246 8.522562 6.187338 8.003580 24 C 5.979237 3.889112 7.711841 4.727120 6.878837 25 C 7.677359 5.690460 9.516428 6.677780 8.780861 26 C 7.442901 5.173524 9.249494 6.195724 8.408427 27 C 6.191161 5.454963 7.792436 5.911399 7.375933 28 C 7.001356 6.934635 8.512579 7.240818 8.257113 29 C 7.133657 6.662855 8.623111 7.069539 8.332150 30 C 4.701837 4.675271 6.572622 4.926381 6.068157 31 C 8.246529 7.313752 9.583430 7.822268 9.301222 32 H 2.175953 4.473196 2.584253 3.313947 2.596223 33 H 3.019419 2.181810 5.944887 2.880258 4.538323 34 H 4.471195 6.341153 2.150724 4.824991 3.302950 35 H 4.202091 6.959778 2.161322 5.415946 2.957804 36 H 9.310855 7.445213 11.144711 8.455842 10.488089 37 H 8.517913 6.288849 9.964857 7.120320 9.203740 38 H 4.267985 3.441303 6.138311 3.830501 5.486023 39 H 5.511694 2.747758 7.733749 4.081750 6.529171 40 H 5.425788 3.027039 7.812704 4.365596 6.720466 41 H 7.789937 6.404806 9.000533 6.919135 8.610742 42 H 6.027562 4.049130 7.476438 4.658930 6.689868 43 H 7.302669 5.271915 9.390353 6.393519 8.555642 44 H 7.757558 5.216483 9.779552 6.443001 8.791290 45 H 3.787041 4.061170 5.856632 4.192533 5.231584 46 H 9.125517 8.066416 10.363691 8.596237 10.110902 6 7 8 9 10 6 O 0.000000 7 O 3.680165 0.000000 8 O 2.479777 3.375737 0.000000 9 O 7.228795 4.494192 7.002802 0.000000 10 O 5.892524 3.940920 6.519671 2.484986 0.000000 11 O 5.647920 8.391808 7.228409 12.393998 10.632946 12 O 4.838751 8.002893 7.015762 11.349678 9.353147 13 O 2.731917 5.119486 4.833456 8.838099 7.026411 14 O 4.504682 2.636627 2.937041 4.592029 5.050697 15 O 2.627896 4.877599 2.642147 7.322793 6.533749 16 O 6.018936 2.673353 5.923357 2.626771 2.633632 17 O 7.310332 6.680876 7.125140 10.791105 10.048968 18 N 4.504400 5.938388 5.867718 10.057833 8.439251 19 N 3.260564 3.813811 3.785313 8.233011 7.069237 20 N 5.356152 4.530281 4.916129 8.808929 8.166989 21 N 6.435192 7.061349 7.248049 11.248323 9.865149 22 C 1.446874 5.049173 3.300078 8.659598 7.226872 23 C 3.980380 6.197052 5.809480 10.093016 8.291049 24 C 2.398024 5.660407 4.645762 9.166862 7.397842 25 C 4.250030 7.058213 5.898472 11.043799 9.340884 26 C 3.789841 7.089044 5.758338 10.711153 8.921964 27 C 4.229897 5.033685 5.069035 9.345086 8.001438 28 C 6.101370 5.690581 6.054402 9.940206 9.079163 29 C 5.549353 5.854391 6.064282 10.144054 8.944984 30 C 4.085248 3.548495 3.784681 7.989337 7.215575 31 C 5.892702 7.061861 7.110532 11.168295 9.565452 32 H 4.586649 0.994087 4.348124 3.968107 3.567180 33 H 3.373236 3.686006 0.975926 6.889789 6.744380 34 H 6.279925 4.256062 7.070184 3.058109 0.972367 35 H 7.667755 4.653836 7.152479 0.973176 3.356977 36 H 6.063584 8.539754 7.402563 12.699296 11.033224 37 H 4.986042 8.283581 7.215328 11.363205 9.343013 38 H 2.311046 3.363681 3.274756 7.661872 6.369901 39 H 2.087759 5.731226 3.634843 8.997899 7.618523 40 H 2.070231 5.257423 3.139657 9.191207 7.926550 41 H 4.803703 6.916035 6.801329 10.573920 8.605712 42 H 2.683645 5.836472 5.114566 8.880846 6.961449 43 H 3.993674 6.724129 5.226348 10.890600 9.393645 44 H 4.066239 7.579129 5.767444 11.182459 9.516528 45 H 3.827936 2.782907 3.038298 7.192703 6.650684 46 H 6.571832 7.971548 7.992546 11.956994 10.216110 11 12 13 14 15 11 O 0.000000 12 O 2.705509 0.000000 13 O 3.607003 3.061911 0.000000 14 O 9.808184 9.335701 6.824987 0.000000 15 O 7.602252 6.524069 5.226177 4.178568 0.000000 16 O 10.584757 9.956902 7.127666 4.110666 6.968051 17 O 7.120119 8.807329 6.467615 8.336910 9.412447 18 N 3.209042 4.296337 2.338230 7.867666 7.029098 19 N 5.062107 5.685740 2.876460 5.550091 5.585681 20 N 6.780438 7.918222 5.212914 6.050918 7.287947 21 N 4.531783 6.312910 4.573804 9.040388 8.886035 22 C 4.531727 3.758895 2.435923 5.781567 3.115983 23 C 2.481392 2.871466 1.419413 7.968148 6.414084 24 C 3.649333 2.451241 1.445408 6.886623 4.407650 25 C 1.402508 2.379184 2.353049 8.433873 6.293686 26 C 2.447073 1.414528 2.390019 8.250806 5.498803 27 C 4.281951 5.349414 2.869279 6.913456 6.680798 28 C 6.275959 7.760875 5.306678 7.407823 8.257096 29 C 4.949755 6.451616 4.198610 7.743639 7.919971 30 C 6.275214 7.050131 4.236978 5.109854 6.052066 31 C 3.463402 5.094460 3.663465 9.063800 8.395132 32 H 9.089598 8.702250 5.770301 3.153243 5.789931 33 H 8.149784 7.939231 5.804576 2.487211 2.880802 34 H 10.633761 9.407448 7.050211 5.744749 7.227396 35 H 12.839038 11.956502 9.336694 4.521739 7.721181 36 H 0.970495 3.656932 4.061186 9.983953 8.075161 37 H 3.602730 0.969605 3.622721 9.462249 6.358216 38 H 5.077962 5.211405 2.295551 5.075397 4.752650 39 H 5.074970 3.982904 3.378193 6.077232 2.663796 40 H 4.235459 4.141294 2.780204 5.905678 3.591241 41 H 2.620171 2.706597 2.086672 8.827128 7.219478 42 H 4.431598 2.564218 2.056172 7.053144 4.409327 43 H 2.076969 3.317181 2.708981 7.896356 5.907465 44 H 2.887181 2.087777 3.314571 8.417272 5.294655 45 H 6.999627 7.499680 4.652455 4.057279 5.452582 46 H 3.230771 4.912288 4.101347 10.002742 9.061641 16 17 18 19 20 16 O 0.000000 17 O 8.297552 0.000000 18 N 7.910603 4.604751 0.000000 19 N 6.110776 4.077422 2.489465 0.000000 20 N 6.467530 2.305918 4.097884 2.383096 0.000000 21 N 8.839303 3.062121 2.256130 3.570061 3.770314 22 C 7.424760 7.510757 4.200525 3.608018 5.812974 23 C 8.202942 6.014554 1.452188 3.187753 5.244862 24 C 7.787609 7.572667 3.521625 3.811890 6.172969 25 C 9.299485 6.649995 2.517531 3.927663 5.901277 26 C 9.273826 7.929730 3.685888 4.648161 6.867453 27 C 7.108575 3.605490 1.373887 1.370660 2.739861 28 C 7.497498 1.217865 3.609920 2.860677 1.430068 29 C 7.750398 2.386227 2.218700 2.416642 2.426556 30 C 5.780866 3.471444 3.661600 1.383328 1.287847 31 C 8.887316 4.272589 1.396352 3.546315 4.501052 32 H 1.789761 6.873969 6.449751 4.434138 4.866938 33 H 6.050224 7.672476 6.797738 4.622996 5.438640 34 H 2.700695 9.890974 8.314856 7.120314 8.162666 35 H 2.754364 10.734777 10.407430 8.445194 8.770366 36 H 10.761136 6.490296 3.085456 4.971032 6.397134 37 H 10.174710 9.652758 5.158897 6.327175 8.626225 38 H 5.726351 5.078083 2.801565 1.014018 3.278212 39 H 8.046077 8.537973 5.223292 4.670492 6.806436 40 H 7.795702 6.858730 3.937397 3.235225 5.239215 41 H 8.693901 6.630166 2.070315 4.117479 6.078706 42 H 7.716086 8.446659 4.329293 4.604214 6.986028 43 H 9.131355 6.138503 2.648390 3.466174 5.279153 44 H 9.881511 8.495401 4.539711 5.235748 7.370034 45 H 5.146690 4.365197 4.541511 2.073620 2.062329 46 H 9.717412 5.193011 2.158548 4.539577 5.579819 21 22 23 24 25 21 N 0.000000 22 C 6.234589 0.000000 23 C 3.629741 3.397404 0.000000 24 C 5.743852 1.523764 2.347296 0.000000 25 C 4.348121 3.191513 1.543870 2.371016 0.000000 26 C 5.750728 2.557992 2.368521 1.545838 1.533704 27 C 2.263392 4.234706 2.553847 4.015286 3.416154 28 C 2.584439 6.320688 4.967834 6.397677 5.647934 29 C 1.383605 5.557458 3.635243 5.354264 4.390856 30 C 4.077479 4.645988 4.541981 5.098014 5.205883 31 C 1.305174 5.533761 2.525370 4.799746 3.320887 32 H 7.407219 5.953039 6.800775 6.435671 7.790862 33 H 8.069291 4.194284 6.781589 5.581665 6.838043 34 H 9.641983 7.569342 8.230589 7.574755 9.396987 35 H 11.455588 9.111722 10.550113 9.705594 11.485671 36 H 3.943712 5.029204 2.812315 4.304230 1.935747 37 H 7.237286 3.923458 3.712413 2.737543 3.230955 38 H 4.347364 2.835648 3.041041 3.094148 3.792191 39 H 7.265395 1.095001 4.297560 2.161096 3.857700 40 H 5.744830 1.095432 3.387891 2.183235 2.950399 41 H 3.959928 4.239328 1.096439 2.940270 2.168175 42 H 6.583789 2.147908 3.094625 1.095469 3.290171 43 H 4.248969 2.947241 2.155905 2.680339 1.100497 44 H 6.486817 2.655991 3.349439 2.214637 2.196087 45 H 5.158078 4.631546 5.218646 5.328344 5.821419 46 H 2.131708 6.077103 2.799031 5.137650 3.464118 26 27 28 29 30 26 C 0.000000 27 C 4.487432 0.000000 28 C 6.843954 2.469436 0.000000 29 C 5.655883 1.383723 1.465989 0.000000 30 C 5.958287 2.327349 2.375355 2.711348 0.000000 31 C 4.682434 2.193529 3.577428 2.136358 4.447126 32 H 7.870475 5.540193 5.979560 6.230415 4.065786 33 H 6.676200 5.929850 6.672665 6.837128 4.411048 34 H 9.063595 7.927998 8.965586 8.800291 7.291708 35 H 11.239665 9.588091 9.953965 10.296175 8.043343 36 H 3.262263 4.049189 5.754455 4.470225 6.062823 37 H 1.953086 6.136846 8.572112 7.303939 7.676247 38 H 4.181327 2.089081 3.862444 3.329787 2.099966 39 H 2.895248 5.312363 7.359208 6.617960 5.631699 40 H 2.766294 3.821355 5.713197 5.027153 4.174474 41 H 2.771750 3.352931 5.663739 4.257309 5.448995 42 H 2.194292 4.866375 7.260920 6.219878 5.860649 43 H 2.151280 3.126151 5.135609 4.056583 4.603991 44 H 1.099178 5.197551 7.424599 6.331302 6.449704 45 H 6.354488 3.283646 3.368558 3.797750 1.088210 46 H 4.779089 3.222065 4.605843 3.193817 5.511716 31 32 33 34 35 31 C 0.000000 32 H 7.478274 0.000000 33 H 8.009337 4.588126 0.000000 34 H 9.352674 3.754753 7.373537 0.000000 35 H 11.480210 4.071788 6.945559 3.849671 0.000000 36 H 3.039066 9.213993 8.301957 11.011823 13.084802 37 H 6.028871 8.997229 8.098208 9.449413 12.015327 38 H 4.071891 4.086087 4.183062 6.485463 7.960120 39 H 6.525044 6.656788 4.388496 8.051927 9.479425 40 H 5.178492 6.184321 4.024945 8.257084 9.549529 41 H 2.705785 7.433708 7.776489 8.452806 11.087501 42 H 5.586299 6.554483 6.001397 7.142054 9.507809 43 H 3.493211 7.512908 6.125625 9.518228 11.255828 44 H 5.502349 8.430696 6.614260 9.749653 11.690039 45 H 5.456793 3.383647 3.533376 6.840735 7.199230 46 H 1.082543 8.377637 8.916121 9.962303 12.321064 36 37 38 39 40 36 H 0.000000 37 H 4.564509 0.000000 38 H 5.178284 5.739569 0.000000 39 H 5.658587 3.906398 3.891200 0.000000 40 H 4.559266 4.470213 2.718288 1.785673 0.000000 41 H 3.046912 3.562246 3.960727 5.044992 4.376692 42 H 5.180372 2.522767 3.774220 2.441701 3.073670 43 H 2.222876 4.057485 3.443914 3.648404 2.347100 44 H 3.648122 2.295747 4.771885 2.638410 2.728382 45 H 6.875114 8.021653 2.359246 5.512482 4.245326 46 H 2.840563 5.864543 4.953202 6.997202 5.798731 41 42 43 44 45 41 H 0.000000 42 H 3.400043 0.000000 43 H 3.049933 3.744158 0.000000 44 H 3.831069 2.798057 2.433422 0.000000 45 H 6.152541 5.994369 5.184964 6.759403 0.000000 46 H 2.588547 5.838121 3.887631 5.623852 6.502673 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.222579 -0.038010 0.794476 2 15 0 -1.164889 -1.967877 1.452792 3 15 0 -4.942215 0.682475 -1.463465 4 8 0 -2.387877 -1.404761 0.531481 5 8 0 -4.454684 -0.286506 -0.262687 6 8 0 0.056000 -1.710055 0.442009 7 8 0 -2.316781 1.085989 0.132714 8 8 0 -0.906608 -0.810781 2.542958 9 8 0 -6.533718 0.653069 -1.359862 10 8 0 -4.666814 -0.217287 -2.749936 11 8 0 5.629955 -1.546008 -0.454156 12 8 0 4.068952 -3.383664 -1.681376 13 8 0 2.135887 -1.057443 -1.204666 14 8 0 -3.665269 0.132648 2.188079 15 8 0 -1.358801 -3.342722 1.938196 16 8 0 -4.290469 2.018795 -1.410414 17 8 0 3.072254 4.917724 1.086762 18 7 0 3.514694 0.814516 -0.955702 19 7 0 1.483416 1.221406 0.424799 20 7 0 1.370500 3.393331 1.399038 21 7 0 4.479198 2.832432 -0.659277 22 6 0 1.320091 -2.374196 0.675323 23 6 0 3.480094 -0.604953 -1.260270 24 6 0 2.084163 -2.388235 -0.642954 25 6 0 4.243291 -1.490094 -0.251512 26 6 0 3.553494 -2.840510 -0.481303 27 6 0 2.688050 1.549492 -0.140820 28 6 0 2.628165 3.806947 0.858393 29 6 0 3.284809 2.785111 0.037544 30 6 0 0.882164 2.225383 1.162445 31 6 0 4.587962 1.664248 -1.231112 32 1 0 -2.842905 1.744561 -0.394245 33 1 0 -1.598994 -0.779018 3.229998 34 1 0 -4.383165 0.320835 -3.508530 35 1 0 -6.877785 1.335857 -0.757791 36 1 0 6.021360 -0.748138 -0.064200 37 1 0 3.697577 -4.271001 -1.803227 38 1 0 0.974092 0.390057 0.146088 39 1 0 1.140406 -3.398538 1.018053 40 1 0 1.858671 -1.822806 1.453700 41 1 0 3.908739 -0.744446 -2.259762 42 1 0 1.550796 -3.022533 -1.359362 43 1 0 3.996057 -1.142217 0.762860 44 1 0 3.694308 -3.524303 0.367691 45 1 0 -0.090463 1.947029 1.563340 46 1 0 5.391986 1.342895 -1.880864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1691476 0.0731940 0.0615762 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4134.4756018809 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49789655 A.U. after 17 cycles Convg = 0.8769D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002530497 RMS 0.000376700 Step number 25 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.42D+00 RLast= 1.96D-01 DXMaxT set to 5.87D-01 Eigenvalues --- 0.00194 0.00455 0.00657 0.00919 0.01117 Eigenvalues --- 0.01312 0.01416 0.01615 0.01734 0.02040 Eigenvalues --- 0.02285 0.02313 0.02417 0.02508 0.02676 Eigenvalues --- 0.02703 0.02875 0.02986 0.03099 0.03305 Eigenvalues --- 0.03795 0.04012 0.04370 0.04723 0.05058 Eigenvalues --- 0.05252 0.05384 0.05406 0.05483 0.05516 Eigenvalues --- 0.05566 0.05606 0.05753 0.05910 0.05983 Eigenvalues --- 0.06173 0.06587 0.07315 0.07591 0.08157 Eigenvalues --- 0.09366 0.09772 0.11691 0.12904 0.13549 Eigenvalues --- 0.13753 0.13922 0.14166 0.14899 0.14996 Eigenvalues --- 0.15302 0.15589 0.15640 0.15731 0.15956 Eigenvalues --- 0.16002 0.16013 0.16019 0.16036 0.16101 Eigenvalues --- 0.16370 0.16674 0.17190 0.17375 0.18098 Eigenvalues --- 0.20014 0.20377 0.21478 0.21517 0.21696 Eigenvalues --- 0.22043 0.22235 0.22680 0.23394 0.23813 Eigenvalues --- 0.23913 0.24326 0.24932 0.24973 0.25074 Eigenvalues --- 0.25205 0.25309 0.26079 0.27302 0.27934 Eigenvalues --- 0.28832 0.33911 0.34027 0.34208 0.34247 Eigenvalues --- 0.34269 0.34364 0.35686 0.37526 0.38889 Eigenvalues --- 0.39498 0.40911 0.41571 0.41686 0.43574 Eigenvalues --- 0.44502 0.46140 0.48270 0.50068 0.51099 Eigenvalues --- 0.51345 0.51500 0.54520 0.55538 0.56670 Eigenvalues --- 0.57686 0.59934 0.61366 0.63449 0.65167 Eigenvalues --- 0.67544 0.76670 0.76972 0.77347 0.79632 Eigenvalues --- 0.81230 0.92801 0.93730 0.94077 0.95421 Eigenvalues --- 0.96251 0.98145 0.98692 0.99737 1.00105 Eigenvalues --- 1.00592 1.032951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.645 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.94094 0.47301 -0.41395 Cosine: 0.993 > 0.840 Length: 0.940 GDIIS step was calculated using 3 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.14179046 RMS(Int)= 0.00687605 Iteration 2 RMS(Cart)= 0.01977661 RMS(Int)= 0.00008272 Iteration 3 RMS(Cart)= 0.00035220 RMS(Int)= 0.00002340 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002340 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06689 0.00041 -0.00018 -0.00016 -0.00034 3.06655 R2 3.10366 -0.00100 -0.00064 -0.00871 -0.00936 3.09430 R3 3.00090 0.00058 -0.00169 -0.00938 -0.01108 2.98982 R4 2.78196 0.00028 0.00028 0.00448 0.00476 2.78672 R5 3.08299 0.00253 -0.00038 0.01062 0.01023 3.09322 R6 3.03460 0.00011 -0.00065 -0.00819 -0.00884 3.02576 R7 3.04360 -0.00091 0.00081 0.00234 0.00315 3.04675 R8 2.77951 0.00004 0.00002 0.00053 0.00055 2.78006 R9 3.05790 0.00117 -0.00132 -0.00415 -0.00546 3.05244 R10 3.01438 -0.00020 0.00030 -0.00119 -0.00089 3.01349 R11 3.01198 0.00024 -0.00052 -0.00561 -0.00613 3.00585 R12 2.81140 0.00067 -0.00037 0.00027 -0.00010 2.81130 R13 2.73420 -0.00023 0.00011 0.00171 0.00182 2.73602 R14 1.87855 0.00079 -0.00049 0.00261 0.00212 1.88067 R15 1.84423 0.00031 0.00028 0.00266 0.00294 1.84717 R16 1.83904 0.00010 -0.00004 -0.00056 -0.00060 1.83844 R17 1.83751 0.00017 -0.00002 -0.00135 -0.00136 1.83614 R18 2.65036 -0.00007 0.00013 -0.00092 -0.00078 2.64957 R19 1.83397 -0.00008 0.00009 0.00031 0.00039 1.83436 R20 2.67307 -0.00017 0.00005 0.00033 0.00038 2.67344 R21 1.83229 -0.00003 0.00004 0.00012 0.00016 1.83245 R22 2.68230 0.00022 0.00029 -0.00085 -0.00055 2.68175 R23 2.73143 -0.00005 0.00080 0.00016 0.00094 2.73236 R24 2.30143 -0.00005 0.00001 -0.00013 -0.00013 2.30130 R25 2.74424 -0.00040 0.00049 0.00305 0.00354 2.74778 R26 2.59627 0.00063 -0.00047 -0.00122 -0.00169 2.59458 R27 2.63872 0.00006 0.00006 -0.00021 -0.00015 2.63857 R28 2.59017 0.00005 -0.00004 0.00044 0.00041 2.59058 R29 2.61411 -0.00076 0.00055 0.00191 0.00247 2.61658 R30 1.91622 0.00023 0.00004 -0.00166 -0.00162 1.91460 R31 2.70244 0.00019 -0.00010 -0.00273 -0.00283 2.69961 R32 2.43368 -0.00005 -0.00021 -0.00184 -0.00205 2.43163 R33 2.61463 0.00007 0.00005 -0.00153 -0.00147 2.61316 R34 2.46642 -0.00025 0.00002 0.00033 0.00035 2.46677 R35 2.87950 0.00041 0.00028 -0.00358 -0.00330 2.87620 R36 2.06925 -0.00010 0.00005 0.00005 0.00010 2.06935 R37 2.07007 -0.00005 -0.00009 -0.00135 -0.00144 2.06863 R38 2.91749 0.00013 -0.00034 -0.00018 -0.00049 2.91700 R39 2.07197 0.00002 -0.00007 -0.00055 -0.00061 2.07136 R40 2.92121 0.00048 -0.00031 0.00118 0.00084 2.92206 R41 2.07014 -0.00001 0.00020 -0.00086 -0.00066 2.06947 R42 2.89828 0.00026 -0.00024 0.00046 0.00023 2.89851 R43 2.07964 -0.00003 0.00000 -0.00014 -0.00013 2.07951 R44 2.07715 -0.00005 0.00007 -0.00062 -0.00055 2.07660 R45 2.61486 0.00002 -0.00010 0.00138 0.00127 2.61613 R46 2.77032 -0.00006 0.00006 -0.00087 -0.00081 2.76951 R47 2.05642 0.00008 -0.00030 -0.00030 -0.00061 2.05581 R48 2.04571 0.00005 0.00006 -0.00103 -0.00098 2.04473 A1 1.72552 0.00031 0.00056 -0.00831 -0.00778 1.71774 A2 1.80820 -0.00108 0.00243 0.01539 0.01784 1.82604 A3 1.98853 0.00036 -0.00113 -0.01065 -0.01175 1.97678 A4 1.84083 0.00027 -0.00197 0.00700 0.00503 1.84587 A5 1.98371 -0.00080 0.00122 0.00888 0.01008 1.99379 A6 2.07597 0.00083 -0.00085 -0.01079 -0.01161 2.06436 A7 1.73053 0.00029 0.00028 -0.00287 -0.00259 1.72794 A8 1.82811 -0.00052 -0.00155 -0.00305 -0.00460 1.82351 A9 1.99344 -0.00005 0.00080 0.00487 0.00566 1.99909 A10 1.76072 -0.00033 0.00093 0.00771 0.00865 1.76937 A11 2.04657 -0.00027 -0.00020 -0.00558 -0.00578 2.04079 A12 2.05929 0.00076 -0.00029 -0.00111 -0.00140 2.05789 A13 1.81457 -0.00048 0.00106 0.00939 0.01044 1.82501 A14 1.78119 0.00019 -0.00092 -0.00286 -0.00377 1.77742 A15 1.95997 0.00067 -0.00097 -0.00132 -0.00229 1.95768 A16 1.78688 0.00021 -0.00072 -0.00289 -0.00360 1.78328 A17 2.03904 -0.00037 0.00083 -0.00282 -0.00199 2.03706 A18 2.04896 -0.00023 0.00061 0.00135 0.00195 2.05091 A19 2.19533 0.00105 -0.00288 -0.03508 -0.03797 2.15736 A20 2.23073 0.00073 0.00289 0.01153 0.01442 2.24516 A21 2.08178 -0.00114 0.00310 -0.00276 0.00034 2.08212 A22 1.96918 -0.00027 0.00062 -0.00328 -0.00267 1.96651 A23 1.96721 0.00052 -0.00176 -0.01385 -0.01561 1.95160 A24 1.96058 0.00016 0.00022 0.00445 0.00467 1.96525 A25 1.94731 0.00025 0.00049 0.00390 0.00439 1.95171 A26 1.88380 0.00013 -0.00031 0.00034 0.00002 1.88382 A27 1.89489 0.00006 -0.00021 0.00101 0.00080 1.89569 A28 1.92050 0.00020 -0.00031 0.00079 0.00029 1.92079 A29 2.25618 0.00062 0.00036 -0.00020 0.00017 2.25635 A30 2.17946 -0.00050 -0.00004 0.00055 0.00052 2.17998 A31 1.82751 -0.00010 0.00010 -0.00013 -0.00002 1.82749 A32 2.01343 -0.00019 -0.00040 0.00010 -0.00038 2.01305 A33 2.12265 0.00033 -0.00097 -0.00053 -0.00160 2.12105 A34 2.12149 -0.00010 -0.00046 -0.00239 -0.00294 2.11855 A35 2.12507 -0.00014 0.00007 0.00195 0.00202 2.12709 A36 1.83587 0.00004 0.00007 0.00018 0.00025 1.83612 A37 1.87844 0.00072 -0.00031 0.00057 0.00026 1.87870 A38 1.91400 -0.00029 -0.00042 0.00225 0.00182 1.91582 A39 1.88923 -0.00030 0.00059 -0.00689 -0.00629 1.88295 A40 1.92245 -0.00008 -0.00138 -0.00199 -0.00337 1.91908 A41 1.95287 -0.00006 0.00153 0.00509 0.00663 1.95950 A42 1.90620 0.00000 -0.00001 0.00087 0.00086 1.90706 A43 1.90281 0.00005 0.00178 0.00296 0.00476 1.90758 A44 1.83359 -0.00001 -0.00079 0.00406 0.00321 1.83681 A45 1.94484 -0.00006 -0.00014 -0.00461 -0.00474 1.94010 A46 1.99500 0.00032 0.00066 -0.00074 -0.00007 1.99493 A47 1.88202 -0.00017 -0.00118 -0.00347 -0.00466 1.87737 A48 1.90649 -0.00013 -0.00029 0.00175 0.00146 1.90795 A49 1.92375 0.00028 0.00164 0.00789 0.00956 1.93331 A50 1.85043 -0.00018 -0.00027 -0.00292 -0.00330 1.84713 A51 1.87170 0.00002 -0.00065 -0.00729 -0.00788 1.86382 A52 1.97017 0.00009 0.00043 -0.00097 -0.00051 1.96967 A53 1.90390 -0.00015 -0.00066 -0.00326 -0.00393 1.89997 A54 1.94096 -0.00006 -0.00049 0.00640 0.00592 1.94688 A55 2.00116 0.00003 0.00019 0.00048 0.00070 2.00186 A56 1.96918 -0.00005 -0.00024 0.00056 0.00035 1.96953 A57 1.94755 0.00002 0.00046 -0.00226 -0.00181 1.94573 A58 1.75644 -0.00008 -0.00043 0.00030 -0.00018 1.75625 A59 1.88596 -0.00002 -0.00016 0.00105 0.00090 1.88686 A60 1.89167 0.00009 0.00010 0.00016 0.00026 1.89193 A61 1.94980 -0.00000 -0.00050 -0.00221 -0.00269 1.94711 A62 1.87687 -0.00017 0.00025 -0.00117 -0.00090 1.87596 A63 1.94952 0.00001 -0.00002 0.00007 0.00004 1.94956 A64 1.75743 0.00011 0.00015 -0.00350 -0.00345 1.75398 A65 1.96551 -0.00006 0.00028 0.00412 0.00444 1.96995 A66 1.95455 0.00011 -0.00016 0.00218 0.00206 1.95661 A67 2.27249 0.00016 -0.00039 0.00031 -0.00009 2.27240 A68 1.86991 -0.00019 0.00015 0.00021 0.00035 1.87026 A69 2.14074 0.00003 0.00026 -0.00048 -0.00022 2.14052 A70 2.11016 0.00014 -0.00010 -0.00072 -0.00084 2.10932 A71 2.18634 0.00008 -0.00003 0.00024 0.00019 2.18653 A72 1.98669 -0.00021 -0.00002 0.00049 0.00044 1.98712 A73 1.91550 0.00012 -0.00014 -0.00033 -0.00048 1.91502 A74 2.27158 -0.00020 0.00018 0.00104 0.00122 2.27281 A75 2.09604 0.00008 -0.00007 -0.00063 -0.00070 2.09534 A76 2.20353 0.00044 0.00006 -0.00167 -0.00161 2.20192 A77 1.98152 -0.00013 -0.00032 -0.00036 -0.00068 1.98084 A78 2.09811 -0.00031 0.00025 0.00205 0.00230 2.10041 A79 1.97599 0.00014 -0.00019 0.00008 -0.00012 1.97588 A80 2.10436 -0.00016 0.00022 0.00081 0.00103 2.10540 A81 2.20254 0.00002 -0.00002 -0.00101 -0.00103 2.20152 D1 -2.92919 0.00060 -0.00736 0.06293 0.05553 -2.87366 D2 1.46219 0.00049 -0.00603 0.05431 0.04828 1.51047 D3 -0.81905 0.00002 -0.00608 0.06358 0.05755 -0.76150 D4 -2.17664 0.00015 0.00766 -0.10715 -0.09950 -2.27615 D5 -0.31146 -0.00083 0.00996 -0.09181 -0.08187 -0.39334 D6 1.99287 -0.00011 0.00812 -0.09352 -0.08537 1.90750 D7 2.38753 -0.00003 -0.00119 -0.05022 -0.05137 2.33615 D8 0.58311 -0.00009 -0.00201 -0.04868 -0.05074 0.53238 D9 -1.66780 0.00011 -0.00117 -0.05896 -0.06013 -1.72793 D10 -1.90778 -0.00081 -0.00843 -0.14925 -0.15768 -2.06546 D11 -0.09449 -0.00119 -0.00772 -0.14268 -0.15039 -0.24488 D12 2.18446 -0.00065 -0.00879 -0.14308 -0.15186 2.03260 D13 -2.85754 -0.00044 -0.01090 0.03450 0.02360 -2.83394 D14 1.55701 0.00011 -0.00956 0.03665 0.02709 1.58411 D15 -0.70392 -0.00043 -0.00981 0.03550 0.02570 -0.67822 D16 1.29401 -0.00095 -0.01270 -0.06887 -0.08156 1.21245 D17 3.08464 -0.00088 -0.01251 -0.07030 -0.08282 3.00182 D18 -0.94573 -0.00100 -0.01218 -0.07195 -0.08413 -1.02987 D19 -2.39260 0.00023 0.01662 0.13840 0.15501 -2.23759 D20 2.03700 0.00008 0.01738 0.13965 0.15704 2.19404 D21 -0.17247 -0.00015 0.01780 0.14067 0.15847 -0.01400 D22 1.54389 -0.00048 -0.00851 -0.03690 -0.04540 1.49848 D23 -2.88998 -0.00035 -0.00941 -0.03809 -0.04751 -2.93750 D24 -0.62605 -0.00073 -0.00863 -0.04071 -0.04934 -0.67539 D25 -2.53199 -0.00072 -0.00398 0.00025 -0.00373 -2.53572 D26 1.87616 -0.00033 -0.00462 -0.00805 -0.01267 1.86349 D27 -0.38162 0.00014 -0.00554 -0.00281 -0.00835 -0.38997 D28 2.77551 -0.00041 -0.00171 -0.07047 -0.07218 2.70333 D29 0.68418 -0.00057 0.00038 -0.06970 -0.06932 0.61487 D30 -1.39393 -0.00023 0.00029 -0.06797 -0.06768 -1.46161 D31 1.41063 0.00006 -0.00490 -0.01361 -0.01849 1.39214 D32 -2.87539 -0.00006 -0.00549 -0.01251 -0.01802 -2.89341 D33 -0.74065 0.00004 -0.00520 -0.01358 -0.01878 -0.75943 D34 -1.30977 0.00005 -0.00112 -0.00750 -0.00866 -1.31843 D35 3.06068 0.00001 -0.00119 -0.00170 -0.00285 3.05783 D36 0.90950 -0.00003 -0.00115 -0.00368 -0.00483 0.90466 D37 -2.49266 -0.00050 -0.00528 0.02841 0.02312 -2.46955 D38 -0.34714 -0.00010 -0.00400 0.03152 0.02755 -0.31960 D39 1.71529 -0.00028 -0.00488 0.03362 0.02873 1.74402 D40 2.02577 0.00029 0.00461 -0.03482 -0.03020 1.99557 D41 -0.11181 0.00014 0.00332 -0.03636 -0.03304 -0.14485 D42 -2.18692 0.00028 0.00436 -0.03865 -0.03431 -2.22123 D43 0.53717 0.00013 -0.00044 0.01175 0.01130 0.54847 D44 -1.50850 -0.00009 -0.00107 0.00506 0.00401 -1.50449 D45 2.65120 -0.00001 -0.00027 0.00584 0.00557 2.65677 D46 -2.85172 0.00023 0.00227 0.01309 0.01536 -2.83636 D47 1.38580 0.00001 0.00164 0.00640 0.00806 1.39386 D48 -0.73769 0.00009 0.00245 0.00718 0.00962 -0.72807 D49 -0.22060 0.00003 -0.00019 0.01550 0.01531 -0.20528 D50 2.93218 0.00012 -0.00181 0.01062 0.00881 2.94099 D51 3.13014 0.00002 -0.00246 0.01429 0.01183 -3.14121 D52 -0.00026 0.00010 -0.00408 0.00940 0.00532 0.00506 D53 -2.94452 -0.00025 0.00064 -0.00551 -0.00487 -2.94940 D54 0.22124 -0.00020 -0.00004 -0.00056 -0.00061 0.22063 D55 -0.00013 -0.00006 0.00284 -0.00448 -0.00164 -0.00177 D56 -3.11755 -0.00001 0.00216 0.00047 0.00263 -3.11493 D57 -3.10061 0.00005 0.00162 0.00468 0.00629 -3.09432 D58 0.02829 -0.00005 0.00345 0.01023 0.01368 0.04197 D59 -0.19684 0.00018 -0.00705 -0.00848 -0.01552 -0.21237 D60 2.93205 0.00008 -0.00521 -0.00293 -0.00814 2.92392 D61 -0.04929 0.00006 -0.00370 -0.00764 -0.01133 -0.06063 D62 3.09999 0.00015 -0.00316 -0.00963 -0.01279 3.08720 D63 -2.95323 -0.00014 0.00502 0.00523 0.01025 -2.94298 D64 0.19605 -0.00004 0.00556 0.00324 0.00880 0.20485 D65 3.13513 0.00005 -0.00621 0.03035 0.02413 -3.12393 D66 -0.00609 0.00005 0.00435 -0.00171 0.00264 -0.00345 D67 0.03881 -0.00006 -0.00038 0.00365 0.00327 0.04207 D68 -3.11094 -0.00016 -0.00095 0.00575 0.00480 -3.10614 D69 -0.00063 0.00007 -0.00234 0.00850 0.00616 0.00553 D70 -3.12970 -0.00001 0.00006 0.00087 0.00092 -3.12878 D71 0.00047 -0.00001 -0.00035 -0.00240 -0.00275 -0.00228 D72 3.11627 -0.00006 0.00039 -0.00765 -0.00726 3.10901 D73 0.89601 -0.00001 0.00250 0.00379 0.00631 0.90232 D74 2.96147 0.00001 0.00353 0.00482 0.00832 2.96979 D75 -1.15467 -0.00011 0.00271 0.00999 0.01269 -1.14198 D76 2.98197 0.00003 0.00100 0.00571 0.00674 2.98871 D77 -1.23576 0.00004 0.00203 0.00674 0.00875 -1.22701 D78 0.93128 -0.00008 0.00122 0.01191 0.01312 0.94440 D79 -1.17738 -0.00006 0.00106 0.00889 0.00998 -1.16740 D80 0.88808 -0.00005 0.00209 0.00992 0.01199 0.90007 D81 3.05512 -0.00017 0.00128 0.01509 0.01636 3.07148 D82 2.78009 -0.00012 0.00260 -0.01264 -0.01005 2.77004 D83 0.66182 -0.00003 0.00308 -0.01375 -0.01069 0.65113 D84 -1.31914 -0.00009 0.00321 -0.01443 -0.01122 -1.33036 D85 -1.41807 0.00012 0.00464 -0.00667 -0.00203 -1.42011 D86 2.74685 0.00021 0.00512 -0.00779 -0.00268 2.74417 D87 0.76588 0.00015 0.00525 -0.00846 -0.00320 0.76268 D88 0.69192 0.00001 0.00335 -0.01036 -0.00701 0.68491 D89 -1.42635 0.00011 0.00382 -0.01147 -0.00765 -1.43400 D90 2.87587 0.00005 0.00396 -0.01215 -0.00818 2.86769 D91 -1.46834 0.00002 -0.00136 0.02937 0.02801 -1.44033 D92 0.51972 -0.00012 -0.00119 0.02537 0.02418 0.54390 D93 2.60425 0.00005 -0.00116 0.02775 0.02658 2.63082 D94 2.70705 -0.00025 -0.00345 0.02214 0.01870 2.72575 D95 -1.58807 -0.00039 -0.00327 0.01815 0.01487 -1.57320 D96 0.49645 -0.00022 -0.00325 0.02052 0.01727 0.51372 D97 0.56049 -0.00009 -0.00254 0.02231 0.01976 0.58025 D98 2.54856 -0.00022 -0.00236 0.01831 0.01593 2.56449 D99 -1.65010 -0.00006 -0.00234 0.02068 0.01832 -1.63178 D100 -0.79561 0.00008 -0.00154 -0.01216 -0.01370 -0.80931 D101 -2.83828 0.00009 -0.00114 -0.00769 -0.00883 -2.84711 D102 1.35248 0.00005 -0.00149 -0.01148 -0.01295 1.33953 D103 1.34516 0.00005 -0.00170 -0.01112 -0.01281 1.33234 D104 -0.69751 0.00006 -0.00130 -0.00665 -0.00794 -0.70545 D105 -2.78993 0.00002 -0.00165 -0.01044 -0.01206 -2.80200 D106 -2.96141 0.00002 -0.00203 -0.00977 -0.01180 -2.97322 D107 1.27910 0.00003 -0.00163 -0.00530 -0.00693 1.27217 D108 -0.81332 -0.00001 -0.00198 -0.00908 -0.01106 -0.82437 D109 0.00056 -0.00011 0.00412 -0.01142 -0.00729 -0.00673 D110 3.13109 -0.00004 0.00200 -0.00466 -0.00266 3.12843 D111 -3.13088 -0.00004 0.00266 -0.01586 -0.01320 3.13910 D112 -0.00035 0.00003 0.00054 -0.00910 -0.00856 -0.00892 D113 -0.02498 0.00006 0.00412 -0.02108 -0.01696 -0.04193 D114 3.13024 -0.00003 0.00673 -0.02938 -0.02265 3.10758 D115 3.11622 0.00006 -0.00697 0.01262 0.00565 3.12187 D116 -0.01175 -0.00003 -0.00437 0.00432 -0.00005 -0.01180 Item Value Threshold Converged? Maximum Force 0.002530 0.002500 NO RMS Force 0.000377 0.001667 YES Maximum Displacement 0.678156 0.010000 NO RMS Displacement 0.145145 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.872814 0.000000 3 P 2.931428 5.491679 0.000000 4 O 1.622749 1.636860 3.887168 0.000000 5 O 1.637433 4.050382 1.615280 2.468323 0.000000 6 O 3.757205 1.601162 6.000886 2.462390 4.814866 7 O 1.582147 3.539054 3.133962 2.536328 2.567430 8 O 2.966927 1.612269 5.854523 2.568739 4.522115 9 O 3.961518 6.578897 1.594671 5.005984 2.539225 10 O 3.894764 5.901397 1.590626 4.287157 2.488660 11 O 9.196330 7.070659 11.094522 8.070864 10.236582 12 O 8.473063 6.237361 10.114477 7.066577 9.201903 13 O 5.967040 4.346076 7.554915 4.853067 6.790800 14 O 1.474669 3.271008 3.884898 2.588066 2.615002 15 O 3.889334 1.471147 6.373218 2.616070 4.817767 16 O 3.200567 5.834791 1.487677 4.377863 2.575971 17 O 8.246329 8.130693 9.623342 8.406780 9.416690 18 N 7.212291 5.971036 8.750934 6.485288 8.200867 19 N 5.096445 4.299663 6.943871 4.707641 6.303832 20 N 5.984986 5.971845 7.612568 6.195545 7.241811 21 N 8.571158 7.731815 9.970889 8.172814 9.621068 22 C 5.160976 2.632246 7.437686 3.831749 6.236002 23 C 7.199400 5.556573 8.795657 6.181882 8.101416 24 C 6.060474 3.869316 7.916875 4.699379 6.912648 25 C 7.802873 5.692558 9.745935 6.670093 8.848933 26 C 7.525582 5.160766 9.458009 6.173810 8.442135 27 C 6.404145 5.482018 8.043978 5.930138 7.514446 28 C 7.227415 6.972741 8.719218 7.272273 8.413890 29 C 7.358534 6.695598 8.869559 7.092839 8.482906 30 C 4.918773 4.713889 6.749145 4.965934 6.214908 31 C 8.458005 7.333990 9.872855 7.830125 9.438187 32 H 2.169684 4.483309 2.595304 3.309005 2.577513 33 H 2.853019 2.174020 5.773960 2.830885 4.401876 34 H 4.551420 6.536326 2.150193 4.960741 3.297035 35 H 4.098148 6.851451 2.163758 5.360802 2.947438 36 H 9.454523 7.454875 11.383538 8.454160 10.570748 37 H 8.571276 6.258721 10.177119 7.075941 9.207743 38 H 4.462403 3.462512 6.363392 3.851944 5.609615 39 H 5.511440 2.725769 7.850765 4.072190 6.521601 40 H 5.491853 3.051270 7.945450 4.380181 6.756996 41 H 7.963950 6.411450 9.305655 6.911605 8.715814 42 H 6.070041 3.995138 7.671987 4.596427 6.688938 43 H 7.422050 5.281616 9.589048 6.395367 8.622330 44 H 7.817594 5.210850 9.959284 6.430817 8.811612 45 H 3.991775 4.101398 5.986457 4.239321 5.369856 46 H 9.331206 8.082894 10.666531 8.598321 10.242024 6 7 8 9 10 6 O 0.000000 7 O 3.844887 0.000000 8 O 2.486288 3.297224 0.000000 9 O 7.319168 4.470918 6.917045 0.000000 10 O 6.153060 4.072617 6.606310 2.478489 0.000000 11 O 5.641258 8.691875 7.302840 12.592483 10.964330 12 O 4.837531 8.296182 7.054042 11.522892 9.698486 13 O 2.745493 5.470630 4.914577 9.063545 7.358183 14 O 4.523367 2.624609 2.906017 4.479816 5.070055 15 O 2.619461 4.867678 2.642736 7.248733 6.683788 16 O 6.165773 2.686693 5.868476 2.624715 2.632340 17 O 7.285952 6.881052 7.230581 11.029009 10.200748 18 N 4.495425 6.289995 5.963948 10.320317 8.740979 19 N 3.237365 4.102750 3.882460 8.443969 7.307176 20 N 5.330270 4.693804 5.020553 8.998268 8.299554 21 N 6.421012 7.383673 7.356702 11.529804 10.121452 22 C 1.447838 5.225025 3.324218 8.747375 7.508934 23 C 3.979369 6.547705 5.891400 10.335677 8.624519 24 C 2.397594 5.927085 4.679844 9.318056 7.721717 25 C 4.243674 7.348807 5.972049 11.227022 9.661057 26 C 3.790604 7.357598 5.806691 10.861651 9.251407 27 C 4.213611 5.351808 5.173063 9.587890 8.258277 28 C 6.078637 5.911495 6.164482 10.167110 9.244303 29 C 5.532237 6.146688 6.175362 10.397262 9.170734 30 C 4.059441 3.742349 3.885537 8.169794 7.378071 31 C 5.883125 7.413909 7.212575 11.453835 9.860512 32 H 4.741564 0.995209 4.277905 3.936824 3.642869 33 H 3.370338 3.444829 0.977483 6.652104 6.693371 34 H 6.602486 4.420006 7.182511 3.048030 0.971645 35 H 7.690973 4.570657 6.981038 0.972861 3.356729 36 H 6.053891 8.831843 7.489763 12.899674 11.345631 37 H 4.991452 8.560254 7.242022 11.516571 9.691080 38 H 2.288398 3.670437 3.356951 7.862297 6.629733 39 H 2.089937 5.856765 3.620742 9.042398 7.898210 40 H 2.065915 5.405847 3.196087 9.266069 8.180790 41 H 4.811664 7.297018 6.881144 10.855116 8.967537 42 H 2.673381 6.091848 5.111052 9.021417 7.291785 43 H 3.980707 6.970936 5.306103 11.040411 9.683152 44 H 4.073902 7.807839 5.815930 11.293130 9.833953 45 H 3.799492 2.885743 3.126668 7.328074 6.773600 46 H 6.566354 8.337531 8.091687 12.255488 10.531183 11 12 13 14 15 11 O 0.000000 12 O 2.711179 0.000000 13 O 3.606974 3.040532 0.000000 14 O 9.930652 9.355444 6.977266 0.000000 15 O 7.566812 6.453372 5.203038 3.994370 0.000000 16 O 10.903755 10.262373 7.463501 4.119371 6.952247 17 O 7.124091 8.802249 6.476972 8.749743 9.448227 18 N 3.211418 4.289724 2.343494 8.121350 7.020367 19 N 5.052478 5.671157 2.890530 5.849994 5.600829 20 N 6.781561 7.909067 5.223228 6.455964 7.331974 21 N 4.541315 6.311430 4.579071 9.372376 8.894415 22 C 4.517063 3.759752 2.442956 5.778255 3.096999 23 C 2.481379 2.861606 1.419122 8.144872 6.387226 24 C 3.648298 2.449546 1.445903 6.918770 4.351930 25 C 1.402094 2.378654 2.355497 8.550278 6.262165 26 C 2.447118 1.414726 2.387800 8.283709 5.445729 27 C 4.281746 5.340663 2.879370 7.214129 6.690087 28 C 6.282948 7.755941 5.315848 7.800643 8.291939 29 C 4.957215 6.447896 4.207580 8.091437 7.939754 30 C 6.272522 7.039335 4.250482 5.479696 6.089922 31 C 3.471984 5.092461 3.666062 9.348663 8.389529 32 H 9.422032 9.019445 6.137053 3.162624 5.769758 33 H 8.250893 7.982670 5.875810 2.316721 2.897647 34 H 11.078013 9.885882 7.485890 5.785369 7.420378 35 H 13.001272 12.082430 9.536809 4.344054 7.544596 36 H 0.970703 3.659952 4.058254 10.143342 8.055010 37 H 3.606078 0.969691 3.604729 9.436190 6.278795 38 H 5.066712 5.194305 2.309341 5.321556 4.757114 39 H 5.052714 3.984272 3.382116 5.982323 2.622250 40 H 4.221854 4.149408 2.789172 5.946802 3.612791 41 H 2.619541 2.701386 2.082874 9.005384 7.187683 42 H 4.441059 2.572939 2.050525 7.023405 4.311764 43 H 2.075299 3.317804 2.718168 8.019296 5.891916 44 H 2.882993 2.087755 3.320273 8.411546 5.249986 45 H 6.994681 7.486238 4.664775 4.438475 5.499474 46 H 3.245184 4.914718 4.100888 10.268298 9.048074 16 17 18 19 20 16 O 0.000000 17 O 8.542510 0.000000 18 N 8.273099 4.604539 0.000000 19 N 6.379964 4.076367 2.488799 0.000000 20 N 6.652371 2.303979 4.095904 2.382346 0.000000 21 N 9.196862 3.062797 2.256128 3.569715 3.768540 22 C 7.591843 7.482232 4.183133 3.575873 5.785663 23 C 8.559765 6.016292 1.454062 3.187123 5.244986 24 C 8.046997 7.563969 3.519036 3.797681 6.161509 25 C 9.596203 6.651880 2.518809 3.917681 5.901350 26 C 9.544763 7.930109 3.686851 4.638394 6.865758 27 C 7.427668 3.605236 1.372993 1.370875 2.738790 28 C 7.746286 1.217798 3.609131 2.860122 1.428570 29 C 8.063614 2.385896 2.218812 2.417278 2.425293 30 C 5.973101 3.469665 3.661720 1.384637 1.286762 31 C 9.269745 4.273173 1.396271 3.545795 4.499218 32 H 1.792439 7.121449 6.839021 4.740568 5.063380 33 H 5.834989 7.806990 6.900600 4.724142 5.566434 34 H 2.705039 10.051703 8.704696 7.404802 8.296516 35 H 2.768587 11.013033 10.669502 8.648181 8.980460 36 H 11.072957 6.489881 3.077844 4.957375 6.395945 37 H 10.462909 9.649011 5.154512 6.315421 8.619044 38 H 5.993458 5.075552 2.800263 1.013161 3.275090 39 H 8.173080 8.505095 5.204518 4.636474 6.775699 40 H 7.938155 6.818724 3.911177 3.189362 5.202732 41 H 9.097545 6.627357 2.068277 4.118968 6.075675 42 H 7.971859 8.437606 4.332660 4.588393 6.968991 43 H 9.380263 6.139681 2.648852 3.451634 5.279732 44 H 10.111325 8.502279 4.544271 5.231106 7.377171 45 H 5.258924 4.363624 4.540653 2.074057 2.062441 46 H 10.122202 5.192865 2.158670 4.538933 5.577284 21 22 23 24 25 21 N 0.000000 22 C 6.214418 0.000000 23 C 3.632149 3.387929 0.000000 24 C 5.741492 1.522018 2.347706 0.000000 25 C 4.354491 3.176920 1.543609 2.368060 0.000000 26 C 5.755529 2.556485 2.368230 1.546285 1.533824 27 C 2.262924 4.211001 2.554851 4.007794 3.415201 28 C 2.584078 6.295687 4.969613 6.389856 5.652723 29 C 1.382825 5.535634 3.638022 5.349568 4.396463 30 C 4.077467 4.617762 4.543304 5.085844 5.202864 31 C 1.305360 5.516995 2.527310 4.799306 3.326458 32 H 7.780895 6.129076 7.181359 6.712261 8.105972 33 H 8.196177 4.231199 6.866495 5.614448 6.932354 34 H 9.962871 7.930902 8.671606 8.005796 9.822610 35 H 11.761346 9.126112 10.774577 9.803260 11.629087 36 H 3.944706 5.012916 2.804102 4.300927 1.935549 37 H 7.236843 3.933523 3.705674 2.740112 3.230910 38 H 4.345911 2.804413 3.039470 3.078011 3.780160 39 H 7.242828 1.095052 4.286229 2.157154 3.836504 40 H 5.714579 1.094671 3.374713 2.185801 2.938481 41 H 3.955191 4.239678 1.096114 2.950783 2.168782 42 H 6.586649 2.143230 3.102618 1.095118 3.293998 43 H 4.255645 2.924356 2.156300 2.673147 1.100428 44 H 6.496196 2.663695 3.351543 2.217951 2.197436 45 H 5.157540 4.603440 5.218532 5.313568 5.816332 46 H 2.130879 6.065333 2.801464 5.141267 3.473240 26 27 28 29 30 26 C 0.000000 27 C 4.485930 0.000000 28 C 6.846555 2.469139 0.000000 29 C 5.659702 1.384397 1.465560 0.000000 30 C 5.953969 2.328362 2.374423 2.712042 0.000000 31 C 4.686811 2.192740 3.577002 2.136075 4.447270 32 H 8.156563 5.891731 6.242896 6.566613 4.281307 33 H 6.738247 6.043086 6.806936 6.965930 4.524887 34 H 9.508127 8.246585 9.148650 9.073670 7.467360 35 H 11.334826 9.834571 10.210304 10.569731 8.226848 36 H 3.264310 4.042688 5.757955 4.471797 6.057711 37 H 1.953859 6.130447 8.568707 7.301825 7.667740 38 H 4.169084 2.087660 3.859566 3.328580 2.098773 39 H 2.886621 5.286964 7.331142 6.593777 5.600204 40 H 2.775020 3.786818 5.678712 4.995251 4.136012 41 H 2.776547 3.351282 5.660112 4.254143 5.449921 42 H 2.198673 4.860125 7.250771 6.216187 5.842341 43 H 2.151530 3.124407 5.141794 4.063223 4.599336 44 H 1.098889 5.201930 7.435557 6.341868 6.452873 45 H 6.347614 3.283791 3.367715 3.797966 1.087889 46 H 4.787022 3.220984 4.604564 3.192680 5.511462 31 32 33 34 35 31 C 0.000000 32 H 7.878973 0.000000 33 H 8.124080 4.353935 0.000000 34 H 9.733868 3.859719 7.336007 0.000000 35 H 11.778906 4.006124 6.610257 3.856493 0.000000 36 H 3.035878 9.540141 8.422331 11.426882 13.255508 37 H 6.027972 9.294442 8.126565 9.934663 12.112701 38 H 4.070655 4.394647 4.256782 6.801034 8.140252 39 H 6.506421 6.783418 4.394201 8.413663 9.432131 40 H 5.152627 6.335138 4.112812 8.579120 9.551933 41 H 2.700528 7.853416 7.853825 8.937254 11.358619 42 H 5.593655 6.821209 5.983501 7.593742 9.592878 43 H 3.498420 7.779873 6.237633 9.896954 11.359255 44 H 5.509540 8.673131 6.688009 10.176386 11.730359 45 H 5.456137 3.499641 3.632798 6.960223 7.327525 46 H 1.082027 8.795359 9.027225 10.376618 12.632892 36 37 38 39 40 36 H 0.000000 37 H 4.567280 0.000000 38 H 5.163721 5.725628 0.000000 39 H 5.636160 3.919030 3.860097 0.000000 40 H 4.543392 4.488290 2.676283 1.785639 0.000000 41 H 3.032261 3.560652 3.963812 5.045441 4.370485 42 H 5.185709 2.533740 3.754972 2.438067 3.072914 43 H 2.226342 4.058871 3.427212 3.616742 2.325780 44 H 3.652574 2.294949 4.764679 2.633209 2.754381 45 H 6.869184 8.010470 2.357366 5.480541 4.209749 46 H 2.840821 5.867313 4.952203 6.984077 5.779149 41 42 43 44 45 41 H 0.000000 42 H 3.424487 0.000000 43 H 3.049871 3.739540 0.000000 44 H 3.834501 2.798522 2.439008 0.000000 45 H 6.153161 5.969918 5.178376 6.760500 0.000000 46 H 2.582593 5.852219 3.896091 5.633022 6.501627 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.312201 -0.126709 -0.768488 2 15 0 1.157221 -1.936610 -1.345882 3 15 0 5.106013 0.727445 1.386954 4 8 0 2.339486 -1.362951 -0.369933 5 8 0 4.466466 -0.352957 0.370665 6 8 0 -0.106683 -1.642560 -0.407905 7 8 0 2.517043 1.166730 -0.323595 8 8 0 0.983577 -0.802288 -2.478389 9 8 0 6.681634 0.577411 1.192317 10 8 0 4.873909 0.027153 2.796142 11 8 0 -5.694037 -1.598662 0.368842 12 8 0 -4.120922 -3.408408 1.633999 13 8 0 -2.232709 -1.059964 1.228654 14 8 0 3.807977 -0.199471 -2.155413 15 8 0 1.350213 -3.326605 -1.787405 16 8 0 4.534673 2.087274 1.193008 17 8 0 -3.202547 4.920483 -1.061507 18 7 0 -3.633301 0.796878 0.941521 19 7 0 -1.584365 1.237880 -0.400679 20 7 0 -1.470756 3.425906 -1.336207 21 7 0 -4.617591 2.804764 0.642052 22 6 0 -1.358333 -2.320470 -0.672564 23 6 0 -3.583686 -0.625606 1.238798 24 6 0 -2.138899 -2.374110 0.632955 25 6 0 -4.304083 -1.516298 0.204185 26 6 0 -3.595806 -2.855814 0.442217 27 6 0 -2.799896 1.549355 0.151379 28 6 0 -2.742648 3.819410 -0.818272 29 6 0 -3.406220 2.781428 -0.024463 30 6 0 -0.974927 2.260751 -1.107459 31 6 0 -4.723765 1.629619 1.200376 32 1 0 3.085817 1.814651 0.173533 33 1 0 1.757263 -0.762595 -3.074466 34 1 0 4.687447 0.675535 3.495374 35 1 0 7.020386 1.115904 0.456294 36 1 0 -6.088059 -0.796913 -0.010905 37 1 0 -3.739813 -4.291109 1.760076 38 1 0 -1.069206 0.413027 -0.116564 39 1 0 -1.160825 -3.335857 -1.031896 40 1 0 -1.887113 -1.758906 -1.449316 41 1 0 -4.039497 -0.773631 2.224594 42 1 0 -1.596262 -3.005792 1.344156 43 1 0 -4.037987 -1.156518 -0.801147 44 1 0 -3.710973 -3.541444 -0.408785 45 1 0 0.010506 1.998705 -1.486609 46 1 0 -5.536187 1.293989 1.831331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1723544 0.0702363 0.0590260 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4112.0062865600 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49807015 A.U. after 17 cycles Convg = 0.8828D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004014998 RMS 0.000778690 Step number 26 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.14D-01 RLast= 5.01D-01 DXMaxT set to 5.87D-01 Eigenvalues --- 0.00246 0.00438 0.00661 0.00955 0.01050 Eigenvalues --- 0.01296 0.01375 0.01432 0.01708 0.02031 Eigenvalues --- 0.02283 0.02313 0.02424 0.02493 0.02665 Eigenvalues --- 0.02687 0.02880 0.02977 0.03174 0.03340 Eigenvalues --- 0.03906 0.04172 0.04378 0.04857 0.05069 Eigenvalues --- 0.05215 0.05348 0.05411 0.05478 0.05513 Eigenvalues --- 0.05531 0.05614 0.05741 0.05861 0.05949 Eigenvalues --- 0.05983 0.06879 0.07362 0.07629 0.08155 Eigenvalues --- 0.09385 0.09865 0.11703 0.12891 0.13552 Eigenvalues --- 0.13892 0.13928 0.14225 0.14896 0.14966 Eigenvalues --- 0.15297 0.15530 0.15552 0.15697 0.15967 Eigenvalues --- 0.16003 0.16011 0.16020 0.16041 0.16098 Eigenvalues --- 0.16405 0.16597 0.17252 0.17377 0.18106 Eigenvalues --- 0.20065 0.20631 0.21486 0.21544 0.21693 Eigenvalues --- 0.22099 0.22257 0.22679 0.23412 0.23804 Eigenvalues --- 0.23916 0.24336 0.24928 0.24988 0.25073 Eigenvalues --- 0.25272 0.25890 0.27278 0.27858 0.28545 Eigenvalues --- 0.30280 0.33911 0.34027 0.34203 0.34246 Eigenvalues --- 0.34269 0.34368 0.35672 0.37699 0.38785 Eigenvalues --- 0.39609 0.40594 0.41557 0.41700 0.44023 Eigenvalues --- 0.44984 0.46467 0.48382 0.50084 0.51099 Eigenvalues --- 0.51459 0.51503 0.54554 0.55591 0.56698 Eigenvalues --- 0.57553 0.60024 0.61529 0.63738 0.65944 Eigenvalues --- 0.67626 0.76196 0.76991 0.77272 0.79617 Eigenvalues --- 0.80646 0.92976 0.93745 0.94209 0.95415 Eigenvalues --- 0.97190 0.98270 0.99119 0.99741 1.00222 Eigenvalues --- 1.00696 1.039811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.74040 -0.10282 0.37125 -0.38991 -0.09281 DIIS coeff's: 0.60917 -0.50127 0.25354 -0.20710 0.27619 DIIS coeff's: -0.05144 0.12456 -0.13174 -0.02679 0.24245 DIIS coeff's: 0.03718 -0.04111 -0.35015 0.26058 -0.10414 DIIS coeff's: -0.02538 0.13277 0.00081 -0.00488 -0.01935 Cosine: 0.238 > 0.000 Length: 6.166 GDIIS step was calculated using 25 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.13646807 RMS(Int)= 0.00677534 Iteration 2 RMS(Cart)= 0.01590558 RMS(Int)= 0.00035761 Iteration 3 RMS(Cart)= 0.00028892 RMS(Int)= 0.00033907 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00033907 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06655 0.00045 -0.00185 -0.00045 -0.00230 3.06425 R2 3.09430 -0.00017 -0.00389 -0.00246 -0.00635 3.08795 R3 2.98982 0.00401 0.00875 0.00004 0.00879 2.99861 R4 2.78672 0.00013 -0.00284 0.00086 -0.00198 2.78474 R5 3.09322 0.00256 -0.00427 0.00432 0.00005 3.09327 R6 3.02576 0.00278 0.00113 -0.00058 0.00055 3.02631 R7 3.04675 -0.00193 -0.00522 0.00034 -0.00488 3.04187 R8 2.78006 0.00002 -0.00076 -0.00007 -0.00083 2.77923 R9 3.05244 0.00217 0.00624 0.00050 0.00674 3.05918 R10 3.01349 0.00039 -0.00092 0.00060 -0.00032 3.01317 R11 3.00585 0.00146 0.00209 -0.00036 0.00174 3.00758 R12 2.81130 0.00089 -0.00239 0.00004 -0.00235 2.80895 R13 2.73602 -0.00006 -0.00244 0.00071 -0.00173 2.73428 R14 1.88067 0.00051 -0.00655 0.00103 -0.00551 1.87516 R15 1.84717 0.00119 -0.00247 0.00131 -0.00116 1.84601 R16 1.83844 0.00038 0.00000 -0.00019 -0.00019 1.83825 R17 1.83614 0.00077 0.00022 -0.00004 0.00017 1.83632 R18 2.64957 0.00019 -0.00099 0.00064 -0.00035 2.64923 R19 1.83436 -0.00022 -0.00059 0.00016 -0.00043 1.83393 R20 2.67344 -0.00024 -0.00161 0.00061 -0.00100 2.67244 R21 1.83245 -0.00013 -0.00041 0.00016 -0.00025 1.83220 R22 2.68175 -0.00037 0.00023 0.00002 0.00006 2.68181 R23 2.73236 -0.00062 -0.00155 0.00010 -0.00087 2.73149 R24 2.30130 0.00019 0.00022 -0.00018 0.00004 2.30135 R25 2.74778 -0.00151 -0.00309 0.00017 -0.00292 2.74486 R26 2.59458 0.00055 0.00309 -0.00108 0.00196 2.59654 R27 2.63857 0.00000 0.00088 -0.00044 0.00040 2.63897 R28 2.59058 0.00021 0.00056 -0.00079 -0.00027 2.59031 R29 2.61658 -0.00139 -0.00171 -0.00040 -0.00214 2.61444 R30 1.91460 0.00112 0.00051 -0.00016 0.00035 1.91495 R31 2.69961 0.00148 -0.00037 0.00028 -0.00006 2.69955 R32 2.43163 0.00075 0.00139 -0.00051 0.00088 2.43251 R33 2.61316 0.00080 0.00127 -0.00054 0.00079 2.61395 R34 2.46677 0.00003 -0.00169 0.00091 -0.00076 2.46601 R35 2.87620 0.00108 0.00371 -0.00294 0.00077 2.87697 R36 2.06935 -0.00020 -0.00010 -0.00006 -0.00016 2.06919 R37 2.06863 0.00025 0.00076 -0.00019 0.00058 2.06920 R38 2.91700 0.00015 -0.00052 0.00074 -0.00049 2.91651 R39 2.07136 0.00012 0.00085 -0.00014 0.00070 2.07206 R40 2.92206 0.00029 0.00146 0.00075 0.00275 2.92481 R41 2.06947 0.00013 0.00078 -0.00051 0.00027 2.06975 R42 2.89851 0.00055 0.00234 -0.00031 0.00183 2.90034 R43 2.07951 0.00007 0.00001 0.00011 0.00012 2.07963 R44 2.07660 -0.00001 0.00014 -0.00002 0.00011 2.07671 R45 2.61613 -0.00072 -0.00106 0.00028 -0.00077 2.61536 R46 2.76951 0.00036 0.00131 -0.00080 0.00054 2.77005 R47 2.05581 0.00088 0.00115 -0.00050 0.00065 2.05646 R48 2.04473 0.00041 0.00104 -0.00060 0.00044 2.04518 A1 1.71774 0.00229 0.01122 0.00318 0.01422 1.73197 A2 1.82604 -0.00209 -0.01538 -0.00144 -0.01708 1.80897 A3 1.97678 0.00068 0.01336 -0.00195 0.01143 1.98821 A4 1.84587 -0.00185 -0.00603 0.00189 -0.00448 1.84139 A5 1.99379 -0.00063 -0.00719 0.00114 -0.00593 1.98786 A6 2.06436 0.00153 0.00442 -0.00199 0.00245 2.06681 A7 1.72794 -0.00069 0.00240 -0.00362 -0.00155 1.72639 A8 1.82351 -0.00049 0.00554 -0.00016 0.00502 1.82853 A9 1.99909 0.00042 -0.00906 0.00200 -0.00704 1.99205 A10 1.76937 -0.00049 -0.00661 0.00298 -0.00386 1.76550 A11 2.04079 0.00050 0.00640 -0.00001 0.00643 2.04722 A12 2.05789 0.00043 0.00243 -0.00148 0.00100 2.05889 A13 1.82501 -0.00024 -0.01287 0.00316 -0.00993 1.81508 A14 1.77742 -0.00003 0.00281 -0.00176 0.00088 1.77830 A15 1.95768 -0.00055 0.00200 -0.00163 0.00049 1.95817 A16 1.78328 0.00034 0.00159 0.00213 0.00343 1.78671 A17 2.03706 0.00011 0.00385 -0.00160 0.00226 2.03932 A18 2.05091 0.00035 0.00138 0.00019 0.00161 2.05252 A19 2.15736 0.00215 0.03582 -0.00260 0.03322 2.19058 A20 2.24516 -0.00376 -0.01100 -0.00142 -0.01242 2.23273 A21 2.08212 0.00073 0.00354 0.00298 0.00651 2.08863 A22 1.96651 0.00064 0.00127 -0.00000 0.00127 1.96778 A23 1.95160 0.00091 0.01229 -0.00266 0.00963 1.96124 A24 1.96525 0.00010 -0.00236 0.00110 -0.00126 1.96399 A25 1.95171 0.00010 -0.00207 0.00222 0.00015 1.95186 A26 1.88382 0.00014 0.00076 -0.00026 0.00050 1.88432 A27 1.89569 -0.00009 0.00082 -0.00072 0.00011 1.89580 A28 1.92079 0.00016 -0.00291 0.00077 0.00104 1.92183 A29 2.25635 -0.00126 0.00157 0.00033 0.00228 2.25862 A30 2.17998 0.00111 -0.00223 0.00136 -0.00058 2.17940 A31 1.82749 0.00019 0.00016 -0.00083 -0.00054 1.82695 A32 2.01305 -0.00020 -0.00004 -0.00013 0.00017 2.01322 A33 2.12105 0.00034 0.00221 -0.00024 0.00250 2.12354 A34 2.11855 -0.00011 0.00299 0.00002 0.00349 2.12204 A35 2.12709 -0.00046 -0.00044 -0.00030 -0.00075 2.12634 A36 1.83612 0.00008 0.00054 -0.00093 -0.00040 1.83572 A37 1.87870 0.00077 -0.00470 0.00216 -0.00254 1.87616 A38 1.91582 -0.00004 0.00021 -0.00031 -0.00013 1.91569 A39 1.88295 -0.00051 0.00511 -0.00201 0.00315 1.88610 A40 1.91908 0.00064 0.00274 0.00236 0.00508 1.92416 A41 1.95950 -0.00089 -0.00139 -0.00364 -0.00504 1.95446 A42 1.90706 0.00001 -0.00188 0.00137 -0.00053 1.90653 A43 1.90758 -0.00160 -0.00287 0.00213 -0.00096 1.90662 A44 1.83681 -0.00002 -0.00216 -0.00026 -0.00172 1.83508 A45 1.94010 0.00061 0.00375 -0.00179 0.00181 1.94191 A46 1.99493 0.00121 0.00025 0.00063 0.00047 1.99540 A47 1.87737 0.00039 0.00358 -0.00075 0.00295 1.88031 A48 1.90795 -0.00060 -0.00252 -0.00003 -0.00258 1.90538 A49 1.93331 -0.00089 -0.00656 -0.00070 -0.00774 1.92558 A50 1.84713 0.00025 0.00163 0.00011 0.00345 1.85058 A51 1.86382 0.00020 0.00317 0.00251 0.00511 1.86893 A52 1.96967 0.00018 0.00194 0.00056 0.00173 1.97140 A53 1.89997 0.00052 0.00556 -0.00277 0.00318 1.90315 A54 1.94688 -0.00029 -0.00594 0.00050 -0.00575 1.94113 A55 2.00186 0.00006 -0.00093 0.00024 -0.00102 2.00084 A56 1.96953 0.00024 0.00022 -0.00069 -0.00076 1.96877 A57 1.94573 0.00013 0.00122 0.00035 0.00172 1.94746 A58 1.75625 -0.00003 0.00038 0.00105 0.00215 1.75841 A59 1.88686 -0.00013 -0.00069 -0.00045 -0.00128 1.88558 A60 1.89193 -0.00032 -0.00024 -0.00049 -0.00090 1.89103 A61 1.94711 0.00027 0.00078 0.00063 0.00097 1.94808 A62 1.87596 0.00035 0.00049 0.00036 0.00061 1.87657 A63 1.94956 -0.00010 -0.00044 0.00053 0.00040 1.94996 A64 1.75398 -0.00040 0.00222 0.00054 0.00429 1.75827 A65 1.96995 -0.00003 -0.00231 -0.00051 -0.00328 1.96667 A66 1.95661 -0.00010 -0.00035 -0.00156 -0.00256 1.95405 A67 2.27240 -0.00061 0.00142 -0.00090 0.00062 2.27302 A68 1.87026 -0.00002 -0.00119 0.00083 -0.00041 1.86985 A69 2.14052 0.00062 -0.00033 0.00006 -0.00029 2.14023 A70 2.10932 0.00031 0.00123 -0.00019 0.00109 2.11041 A71 2.18653 0.00007 -0.00064 0.00027 -0.00032 2.18621 A72 1.98712 -0.00035 -0.00070 0.00003 -0.00056 1.98656 A73 1.91502 -0.00000 0.00071 -0.00005 0.00067 1.91568 A74 2.27281 0.00009 -0.00144 0.00016 -0.00127 2.27154 A75 2.09534 -0.00009 0.00070 -0.00009 0.00061 2.09595 A76 2.20192 0.00047 0.00090 0.00031 0.00113 2.20305 A77 1.98084 -0.00010 0.00072 0.00072 0.00147 1.98231 A78 2.10041 -0.00037 -0.00159 -0.00103 -0.00260 2.09780 A79 1.97588 -0.00026 -0.00022 0.00096 0.00070 1.97657 A80 2.10540 -0.00006 -0.00131 -0.00062 -0.00183 2.10357 A81 2.20152 0.00032 0.00154 -0.00035 0.00128 2.20280 D1 -2.87366 0.00104 -0.03603 0.03059 -0.00503 -2.87869 D2 1.51047 0.00278 -0.02824 0.02789 -0.00056 1.50991 D3 -0.76150 0.00195 -0.03110 0.03297 0.00168 -0.75983 D4 -2.27615 0.00098 0.13894 -0.01832 0.12053 -2.15562 D5 -0.39334 -0.00092 0.12412 -0.01830 0.10603 -0.28730 D6 1.90750 -0.00094 0.11952 -0.01846 0.10094 2.00844 D7 2.33615 0.00018 0.08100 -0.00591 0.07522 2.41138 D8 0.53238 -0.00097 0.07670 -0.00951 0.06716 0.59953 D9 -1.72793 0.00039 0.08894 -0.01126 0.07758 -1.65035 D10 -2.06546 0.00125 0.17281 -0.02018 0.15251 -1.91295 D11 -0.24488 0.00041 0.16711 -0.01817 0.14909 -0.09579 D12 2.03260 0.00089 0.16820 -0.01879 0.14937 2.18197 D13 -2.83394 -0.00096 -0.04867 0.00466 -0.04372 -2.87766 D14 1.58411 -0.00016 -0.05249 0.00508 -0.04769 1.53642 D15 -0.67822 -0.00067 -0.05472 0.00455 -0.05019 -0.72841 D16 1.21245 0.00006 0.03898 -0.01935 0.01943 1.23188 D17 3.00182 -0.00096 0.03997 -0.02232 0.01789 3.01970 D18 -1.02987 -0.00041 0.04470 -0.02083 0.02382 -1.00604 D19 -2.23759 0.00004 -0.18104 0.02781 -0.15303 -2.39062 D20 2.19404 -0.00024 -0.17908 0.02518 -0.15409 2.03995 D21 -0.01400 -0.00034 -0.18392 0.02702 -0.15690 -0.17091 D22 1.49848 -0.00067 0.01130 -0.01517 -0.00400 1.49448 D23 -2.93750 -0.00066 0.01040 -0.01541 -0.00490 -2.94240 D24 -0.67539 0.00015 0.01616 -0.01450 0.00169 -0.67370 D25 -2.53572 -0.00008 -0.02602 -0.00212 -0.02793 -2.56366 D26 1.86349 0.00008 -0.01290 -0.00558 -0.01862 1.84487 D27 -0.38997 -0.00059 -0.02021 -0.00540 -0.02569 -0.41566 D28 2.70333 0.00085 0.06826 -0.00674 0.06147 2.76480 D29 0.61487 -0.00036 0.06763 -0.01071 0.05693 0.67180 D30 -1.46161 -0.00006 0.06674 -0.01100 0.05578 -1.40583 D31 1.39214 -0.00000 0.01509 -0.00048 0.01436 1.40650 D32 -2.89341 0.00016 0.01511 0.00055 0.01593 -2.87748 D33 -0.75943 0.00002 0.01585 -0.00034 0.01549 -0.74394 D34 -1.31843 -0.00005 0.00179 -0.00149 0.00097 -1.31746 D35 3.05783 0.00011 -0.00147 -0.00261 -0.00485 3.05298 D36 0.90466 0.00005 -0.00117 -0.00125 -0.00233 0.90234 D37 -2.46955 -0.00064 -0.02374 -0.00139 -0.02538 -2.49492 D38 -0.31960 -0.00009 -0.02633 0.00040 -0.02637 -0.34597 D39 1.74402 -0.00049 -0.02873 -0.00072 -0.02951 1.71451 D40 1.99557 -0.00016 0.03396 0.00176 0.03574 2.03131 D41 -0.14485 -0.00002 0.03435 0.00142 0.03595 -0.10889 D42 -2.22123 0.00009 0.03888 -0.00045 0.03833 -2.18290 D43 0.54847 -0.00053 -0.01565 -0.00634 -0.02175 0.52673 D44 -1.50449 -0.00017 -0.01121 -0.00789 -0.01920 -1.52369 D45 2.65677 -0.00048 -0.01063 -0.00772 -0.01835 2.63841 D46 -2.83636 -0.00018 -0.01361 -0.00110 -0.01456 -2.85092 D47 1.39386 0.00018 -0.00917 -0.00265 -0.01201 1.38185 D48 -0.72807 -0.00013 -0.00859 -0.00248 -0.01117 -0.73924 D49 -0.20528 0.00004 -0.01156 0.00308 -0.00830 -0.21359 D50 2.94099 0.00020 -0.00468 0.00569 0.00119 2.94217 D51 -3.14121 -0.00040 -0.01271 -0.00158 -0.01429 3.12768 D52 0.00506 -0.00024 -0.00583 0.00104 -0.00481 0.00025 D53 -2.94940 -0.00001 0.00089 -0.00303 -0.00199 -2.95139 D54 0.22063 -0.00009 -0.00562 -0.00254 -0.00805 0.21258 D55 -0.00177 0.00005 0.00286 0.00121 0.00409 0.00231 D56 -3.11493 -0.00002 -0.00364 0.00170 -0.00198 -3.11690 D57 -3.09432 0.00012 -0.00704 0.00451 -0.00254 -3.09686 D58 0.04197 -0.00007 -0.01483 0.00154 -0.01331 0.02866 D59 -0.21237 0.00026 0.02198 0.00302 0.02507 -0.18730 D60 2.92392 0.00008 0.01419 0.00005 0.01430 2.93822 D61 -0.06063 0.00003 0.01199 -0.00202 0.00994 -0.05069 D62 3.08720 0.00022 0.01239 -0.00243 0.00992 3.09712 D63 -2.94298 -0.00019 -0.01711 -0.00050 -0.01749 -2.96047 D64 0.20485 0.00001 -0.01671 -0.00091 -0.01750 0.18734 D65 -3.12393 -0.00082 -0.00991 -0.00059 -0.01051 -3.13443 D66 -0.00345 0.00057 0.00286 0.00498 0.00783 0.00438 D67 0.04207 -0.00030 -0.00640 -0.00148 -0.00784 0.03424 D68 -3.10614 -0.00051 -0.00683 -0.00104 -0.00780 -3.11395 D69 0.00553 -0.00031 -0.00516 0.00351 -0.00165 0.00388 D70 -3.12878 -0.00017 -0.00452 0.00051 -0.00398 -3.13276 D71 -0.00228 0.00016 0.00135 -0.00291 -0.00154 -0.00382 D72 3.10901 0.00023 0.00825 -0.00343 0.00487 3.11388 D73 0.90232 -0.00087 -0.00433 -0.00077 -0.00582 0.89650 D74 2.96979 -0.00105 -0.00544 -0.00074 -0.00560 2.96419 D75 -1.14198 -0.00091 -0.00774 -0.00176 -0.00945 -1.15143 D76 2.98871 -0.00009 -0.00542 0.00151 -0.00460 2.98411 D77 -1.22701 -0.00026 -0.00653 0.00153 -0.00438 -1.23139 D78 0.94440 -0.00012 -0.00883 0.00052 -0.00823 0.93617 D79 -1.16740 -0.00022 -0.00692 0.00245 -0.00514 -1.17253 D80 0.90007 -0.00040 -0.00803 0.00247 -0.00491 0.89515 D81 3.07148 -0.00026 -0.01033 0.00146 -0.00877 3.06272 D82 2.77004 0.00039 0.00747 -0.00183 0.00583 2.77587 D83 0.65113 0.00008 0.00741 -0.00179 0.00585 0.65698 D84 -1.33036 0.00050 0.00784 -0.00155 0.00635 -1.32401 D85 -1.42011 -0.00091 0.00272 0.00100 0.00374 -1.41636 D86 2.74417 -0.00121 0.00267 0.00103 0.00376 2.74793 D87 0.76268 -0.00080 0.00309 0.00128 0.00426 0.76694 D88 0.68491 -0.00002 0.00559 0.00044 0.00597 0.69088 D89 -1.43400 -0.00032 0.00554 0.00048 0.00599 -1.42802 D90 2.86769 0.00009 0.00596 0.00072 0.00648 2.87418 D91 -1.44033 -0.00032 -0.03037 -0.00338 -0.03381 -1.47415 D92 0.54390 -0.00002 -0.02834 -0.00245 -0.03054 0.51336 D93 2.63082 -0.00039 -0.02850 -0.00419 -0.03251 2.59832 D94 2.72575 0.00051 -0.02458 -0.00292 -0.02758 2.69817 D95 -1.57320 0.00081 -0.02256 -0.00199 -0.02430 -1.59750 D96 0.51372 0.00044 -0.02271 -0.00373 -0.02627 0.48745 D97 0.58025 -0.00009 -0.02870 -0.00008 -0.02868 0.55157 D98 2.56449 0.00021 -0.02668 0.00085 -0.02541 2.53908 D99 -1.63178 -0.00016 -0.02684 -0.00089 -0.02737 -1.65915 D100 -0.80931 0.00018 0.01520 0.00286 0.01813 -0.79119 D101 -2.84711 -0.00007 0.01324 0.00179 0.01490 -2.83221 D102 1.33953 0.00024 0.01477 0.00277 0.01741 1.35694 D103 1.33234 0.00035 0.01440 0.00345 0.01787 1.35022 D104 -0.70545 0.00010 0.01245 0.00238 0.01464 -0.69081 D105 -2.80200 0.00041 0.01398 0.00336 0.01716 -2.78484 D106 -2.97322 0.00008 0.01366 0.00324 0.01709 -2.95613 D107 1.27217 -0.00017 0.01171 0.00217 0.01386 1.28603 D108 -0.82437 0.00014 0.01324 0.00315 0.01638 -0.80800 D109 -0.00673 0.00035 0.00701 -0.00285 0.00418 -0.00255 D110 3.12843 0.00023 0.00641 -0.00021 0.00623 3.13467 D111 3.13910 0.00050 0.01320 -0.00047 0.01278 -3.13130 D112 -0.00892 0.00038 0.01260 0.00217 0.01483 0.00591 D113 -0.04193 0.00073 0.00682 0.00387 0.01068 -0.03126 D114 3.10758 0.00088 0.00752 0.00061 0.00814 3.11572 D115 3.12187 -0.00075 -0.00658 -0.00199 -0.00861 3.11325 D116 -0.01180 -0.00059 -0.00588 -0.00524 -0.01115 -0.02295 Item Value Threshold Converged? Maximum Force 0.004015 0.002500 NO RMS Force 0.000779 0.001667 YES Maximum Displacement 0.693168 0.010000 NO RMS Displacement 0.138177 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.896937 0.000000 3 P 2.922795 5.459786 0.000000 4 O 1.621530 1.636887 3.846673 0.000000 5 O 1.634073 4.069643 1.618849 2.479915 0.000000 6 O 3.692991 1.601454 5.884963 2.461000 4.798791 7 O 1.586797 3.547692 3.089652 2.522175 2.564045 8 O 3.001538 1.609686 5.884136 2.571708 4.539934 9 O 4.003009 6.600082 1.594501 4.999274 2.532132 10 O 3.822461 5.744907 1.591545 4.152574 2.493043 11 O 9.055410 7.083007 10.880927 8.075700 10.182997 12 O 8.387066 6.254567 9.930274 7.097457 9.208663 13 O 5.792305 4.328806 7.325285 4.838191 6.720506 14 O 1.473622 3.321866 3.912969 2.595834 2.606262 15 O 3.961053 1.470706 6.352720 2.609817 4.856088 16 O 3.194035 5.820230 1.486435 4.354243 2.578402 17 O 8.005850 8.134541 9.416532 8.372932 9.242237 18 N 6.994226 5.965443 8.496869 6.463698 8.084818 19 N 4.866397 4.302479 6.725161 4.673129 6.162489 20 N 5.750451 5.978594 7.428695 6.159013 7.071155 21 N 8.329762 7.728802 9.712215 8.145440 9.474184 22 C 5.104700 2.636711 7.317297 3.838333 6.230476 23 C 7.014093 5.550590 8.550220 6.169221 8.017740 24 C 5.970555 3.882992 7.747924 4.719381 6.904077 25 C 7.667464 5.702595 9.547721 6.675022 8.800552 26 C 7.435693 5.174218 9.286747 6.193561 8.434459 27 C 6.172788 5.479457 7.805862 5.901327 7.378315 28 C 6.986873 6.974998 8.510267 7.239114 8.248135 29 C 7.116461 6.693891 8.630488 7.061802 8.330039 30 C 4.684916 4.721282 6.562909 4.928335 6.054411 31 C 8.228051 7.328877 9.605582 7.807161 9.309610 32 H 2.172590 4.500207 2.585633 3.317500 2.594687 33 H 2.964861 2.177683 5.880441 2.850331 4.457939 34 H 4.480288 6.365623 2.151195 4.823978 3.308273 35 H 4.173712 6.930149 2.162698 5.393719 2.936522 36 H 9.300676 7.465705 11.171287 8.454809 10.503914 37 H 8.516619 6.279090 10.016226 7.117630 9.242805 38 H 4.249225 3.462156 6.154009 3.821266 5.490833 39 H 5.516552 2.750414 7.767169 4.097862 6.555691 40 H 5.409368 3.032560 7.826068 4.363333 6.722946 41 H 7.767010 6.398929 9.028034 6.893832 8.624549 42 H 6.023158 4.035744 7.519495 4.650370 6.723756 43 H 7.298923 5.297048 9.421868 6.401776 8.576136 44 H 7.753703 5.220954 9.815927 6.449315 8.817664 45 H 3.769932 4.114945 5.836079 4.200622 5.210187 46 H 9.106462 8.075363 10.390301 8.578165 10.122358 6 7 8 9 10 6 O 0.000000 7 O 3.700752 0.000000 8 O 2.480576 3.427453 0.000000 9 O 7.251842 4.477353 6.987195 0.000000 10 O 5.937743 3.945072 6.531146 2.482498 0.000000 11 O 5.654790 8.395180 7.250774 12.423085 10.705738 12 O 4.834782 8.007437 7.012808 11.400820 9.434724 13 O 2.730441 5.117137 4.844115 8.871829 7.100042 14 O 4.465725 2.629679 2.880238 4.595392 5.047276 15 O 2.624484 4.898000 2.640905 7.300700 6.499240 16 O 6.029541 2.655069 5.943509 2.625351 2.633366 17 O 7.336623 6.681152 7.201748 10.767997 10.091229 18 N 4.514299 5.933260 5.903642 10.076198 8.510231 19 N 3.286541 3.808688 3.843729 8.226816 7.115079 20 N 5.387489 4.525153 5.002222 8.772566 8.190288 21 N 6.451791 7.056074 7.303202 11.252173 9.928616 22 C 1.446920 5.066012 3.294007 8.686447 7.281027 23 C 3.982147 6.191406 5.828167 10.120793 8.364309 24 C 2.394971 5.667716 4.643654 9.207210 7.469027 25 C 4.257668 7.064062 5.917932 11.074151 9.413944 26 C 3.790261 7.097345 5.758844 10.752497 8.997072 27 C 4.248937 5.028690 5.121078 9.347822 8.059176 28 C 6.128044 5.687043 6.130370 9.917575 9.118789 29 C 5.571066 5.848838 6.127687 10.137116 8.997388 30 C 4.117746 3.542963 3.866885 7.960912 7.242121 31 C 5.903518 7.055768 7.152777 11.183977 9.636940 32 H 4.621796 0.992291 4.389801 3.951359 3.594981 33 H 3.369345 3.685808 0.976868 6.801003 6.684023 34 H 6.351747 4.284371 7.115924 3.043815 0.971736 35 H 7.663178 4.622075 7.107284 0.972762 3.360095 36 H 6.074886 8.544006 7.435196 12.722386 11.104035 37 H 4.983258 8.295089 7.206346 11.427196 9.431541 38 H 2.333336 3.361837 3.314392 7.668668 6.423815 39 H 2.088981 5.755083 3.617590 9.032945 7.672363 40 H 2.067648 5.265937 3.134348 9.197857 7.969184 41 H 4.800729 6.903942 6.815933 10.605585 8.680746 42 H 2.677866 5.843688 5.106897 8.934479 7.037259 43 H 4.009853 6.738330 5.254957 10.916737 9.464770 44 H 4.067372 7.591283 5.761191 11.222055 9.587644 45 H 3.864439 2.776079 3.130875 7.151959 6.661789 46 H 6.577842 7.964739 8.027626 11.980231 10.293555 11 12 13 14 15 11 O 0.000000 12 O 2.703250 0.000000 13 O 3.606004 3.065363 0.000000 14 O 9.755992 9.291658 6.773593 0.000000 15 O 7.631100 6.517085 5.222064 4.168540 0.000000 16 O 10.586390 9.967230 7.131775 4.122109 6.953906 17 O 7.126730 8.815223 6.472829 8.290780 9.470092 18 N 3.207616 4.301732 2.341456 7.810716 7.049562 19 N 5.074419 5.698844 2.882700 5.491731 5.628022 20 N 6.796062 7.931226 5.217787 6.002422 7.351843 21 N 4.533222 6.318189 4.577496 8.985761 8.922234 22 C 4.540586 3.756607 2.436388 5.736822 3.128805 23 C 2.480194 2.877177 1.419152 7.911642 6.421830 24 C 3.650597 2.451155 1.445444 6.842129 4.404678 25 C 1.401911 2.379565 2.353763 8.382361 6.320063 26 C 2.447178 1.414196 2.391735 8.204297 5.508874 27 C 4.289176 5.358731 2.874220 6.856495 6.716277 28 C 6.286791 7.771032 5.311806 7.357651 8.312918 29 C 4.958311 6.460622 4.203260 7.689259 7.964266 30 C 6.291637 7.064974 4.243105 5.055983 6.111290 31 C 3.459733 5.098047 3.666093 9.007458 8.419555 32 H 9.112134 8.734367 5.796212 3.137528 5.807199 33 H 8.191637 7.948006 5.809622 2.381075 2.895233 34 H 10.740610 9.516264 7.156983 5.758285 7.211502 35 H 12.839465 11.980156 9.345746 4.499276 7.674927 36 H 0.970474 3.654934 4.060305 9.931548 8.114535 37 H 3.598971 0.969558 3.630780 9.426838 6.344752 38 H 5.085501 5.222608 2.301653 5.017383 4.780386 39 H 5.082705 3.978176 3.379302 6.044230 2.679852 40 H 4.253219 4.144813 2.779762 5.843006 3.620244 41 H 2.617575 2.713749 2.084448 8.770876 7.215886 42 H 4.428669 2.561499 2.054009 7.019500 4.389728 43 H 2.076384 3.316742 2.712058 7.847032 5.952911 44 H 2.888814 2.087615 3.315085 8.371691 5.315568 45 H 7.019059 7.517232 4.659277 4.003733 5.518765 46 H 3.218410 4.911593 4.102062 9.946165 9.077973 16 17 18 19 20 16 O 0.000000 17 O 8.286372 0.000000 18 N 7.908973 4.604764 0.000000 19 N 6.098033 4.076773 2.489971 0.000000 20 N 6.441711 2.304680 4.097037 2.382419 0.000000 21 N 8.832784 3.061600 2.256490 3.569953 3.768367 22 C 7.434403 7.532974 4.209949 3.633117 5.842842 23 C 8.202258 6.015869 1.452520 3.190838 5.246904 24 C 7.796880 7.582713 3.525540 3.826264 6.187812 25 C 9.304294 6.657217 2.517687 3.941526 5.917046 26 C 9.283242 7.938139 3.688718 4.662949 6.883726 27 C 7.100675 3.605396 1.374030 1.370733 2.739009 28 C 7.481161 1.217820 3.610040 2.860196 1.428540 29 C 7.738466 2.385979 2.218983 2.416603 2.425064 30 C 5.757310 3.470290 3.661912 1.383502 1.287227 31 C 8.884320 4.271834 1.396481 3.546253 4.499083 32 H 1.779404 6.870643 6.466310 4.438153 4.851230 33 H 6.009200 7.744441 6.829964 4.666348 5.513271 34 H 2.711626 9.973802 8.425208 7.203485 8.222861 35 H 2.768574 10.691564 10.402636 8.413717 8.710948 36 H 10.761422 6.497056 3.081879 4.983521 6.414312 37 H 10.193924 9.663060 5.166853 6.343989 8.642612 38 H 5.721975 5.078254 2.802160 1.013347 3.277541 39 H 8.061510 8.561202 5.231694 4.696393 6.839410 40 H 7.794219 6.881342 3.948091 3.258062 5.269737 41 H 8.689755 6.627811 2.069384 4.116229 6.074699 42 H 7.728562 8.453486 4.329849 4.615503 6.996909 43 H 9.140227 6.149137 2.648553 3.486192 5.303003 44 H 9.891797 8.503034 4.540185 5.250917 7.388815 45 H 5.115185 4.363496 4.542375 2.074316 2.061619 46 H 9.716870 5.192211 2.157951 4.539153 5.577519 21 22 23 24 25 21 N 0.000000 22 C 6.249600 0.000000 23 C 3.630790 3.401153 0.000000 24 C 5.749608 1.522427 2.348204 0.000000 25 C 4.350913 3.200733 1.543349 2.374145 0.000000 26 C 5.755099 2.559509 2.370888 1.547743 1.534792 27 C 2.263463 4.253186 2.555755 4.024824 3.424828 28 C 2.583956 6.345158 4.969856 6.409333 5.659039 29 C 1.383242 5.578210 3.637237 5.363959 4.400116 30 C 4.076661 4.676820 4.545294 5.114652 5.223061 31 C 1.304955 5.543578 2.525737 4.802659 3.319374 32 H 7.415683 5.984718 6.820623 6.467183 7.816220 33 H 8.121935 4.203852 6.800775 5.585862 6.873189 34 H 9.746810 7.651209 8.339539 7.673828 9.503878 35 H 11.438849 9.107740 10.553115 9.717697 11.486981 36 H 3.943518 5.041890 2.809616 4.306796 1.935558 37 H 7.244274 3.920866 3.720551 2.741204 3.231572 38 H 4.347763 2.854647 3.042905 3.106602 3.801434 39 H 7.279510 1.094970 4.300777 2.161137 3.865686 40 H 5.763069 1.094976 3.394146 2.182830 2.965647 41 H 3.958231 4.240046 1.096487 2.938974 2.166932 42 H 6.585045 2.146034 3.092086 1.095262 3.290436 43 H 4.252925 2.963234 2.155161 2.686718 1.100493 44 H 6.489541 2.657433 3.350078 2.216975 2.196520 45 H 5.157357 4.666055 5.222939 5.347773 5.841411 46 H 2.131398 6.081717 2.797672 5.136547 3.456106 26 27 28 29 30 26 C 0.000000 27 C 4.496821 0.000000 28 C 6.855592 2.469476 0.000000 29 C 5.665595 1.383990 1.465846 0.000000 30 C 5.976311 2.327406 2.374305 2.710781 0.000000 31 C 4.683690 2.193264 3.576728 2.135771 4.446453 32 H 7.901035 5.549222 5.974289 6.233291 4.054288 33 H 6.693510 5.973937 6.741553 6.894637 4.475140 34 H 9.167864 8.025292 9.044946 8.893120 7.354442 35 H 11.251009 9.567375 9.909933 10.267590 7.989957 36 H 3.263045 4.056063 5.766167 4.479014 6.080310 37 H 1.953367 6.148995 8.584881 7.315238 7.694964 38 H 4.192685 2.089100 3.862336 3.329940 2.099882 39 H 2.895917 5.330617 7.384998 6.638847 5.665475 40 H 2.771782 3.840392 5.738999 5.050413 4.204033 41 H 2.774254 3.351078 5.660997 4.254840 5.446697 42 H 2.195942 4.872136 7.268574 6.224995 5.874013 43 H 2.151755 3.138548 5.151971 4.069976 4.629316 44 H 1.098948 5.205905 7.436634 6.340654 6.470090 45 H 6.376018 3.284055 3.367147 3.797211 1.088234 46 H 4.775124 3.221382 4.604955 3.192987 5.510704 31 32 33 34 35 31 C 0.000000 32 H 7.492201 0.000000 33 H 8.049947 4.568723 0.000000 34 H 9.464712 3.809390 7.346135 0.000000 35 H 11.474462 4.040058 6.826282 3.853392 0.000000 36 H 3.031975 9.234387 8.355177 11.118488 13.079326 37 H 6.034224 9.037353 8.101289 9.561801 12.051186 38 H 4.072268 4.100284 4.204351 6.575211 7.940853 39 H 6.533424 6.693377 4.395751 8.129180 9.482071 40 H 5.191580 6.202474 4.044898 8.331745 9.523279 41 H 2.704935 7.450891 7.788723 8.562228 11.096975 42 H 5.585007 6.589796 5.994409 7.240034 9.534933 43 H 3.491316 7.540740 6.175536 9.624295 11.250779 44 H 5.501366 8.460902 6.634808 9.848655 11.696662 45 H 5.456508 3.360901 3.600335 6.885061 7.131674 46 H 1.082261 8.394180 8.951442 10.079844 12.323438 36 37 38 39 40 36 H 0.000000 37 H 4.561129 0.000000 38 H 5.185472 5.755380 0.000000 39 H 5.670364 3.900083 3.911076 0.000000 40 H 4.581376 4.471669 2.728951 1.785484 0.000000 41 H 3.041808 3.572125 3.960030 5.045310 4.381710 42 H 5.178457 2.527466 3.786003 2.442916 3.072670 43 H 2.223612 4.057084 3.457026 3.662632 2.369283 44 H 3.650279 2.294121 4.782464 2.640314 2.732425 45 H 6.895625 8.043768 2.359749 5.552019 4.276516 46 H 2.822512 5.865354 4.953236 6.999682 5.807392 41 42 43 44 45 41 H 0.000000 42 H 3.393596 0.000000 43 H 3.048644 3.749165 0.000000 44 H 3.833088 2.803622 2.431603 0.000000 45 H 6.150983 6.011358 5.213788 6.784740 0.000000 46 H 2.587986 5.832880 3.878464 5.617239 6.502073 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.203411 -0.043929 0.777792 2 15 0 -1.171730 -2.008645 1.413722 3 15 0 -4.960336 0.698842 -1.436759 4 8 0 -2.376140 -1.406979 0.482705 5 8 0 -4.458657 -0.272807 -0.243073 6 8 0 0.062723 -1.732344 0.431665 7 8 0 -2.313253 1.086527 0.108751 8 8 0 -0.927754 -0.888289 2.543485 9 8 0 -6.548241 0.699481 -1.291877 10 8 0 -4.735409 -0.215278 -2.720039 11 8 0 5.644418 -1.528939 -0.451486 12 8 0 4.093049 -3.374248 -1.674455 13 8 0 2.148045 -1.053972 -1.195159 14 8 0 -3.602209 0.119655 2.186963 15 8 0 -1.386838 -3.395642 1.852978 16 8 0 -4.283000 2.021631 -1.406197 17 8 0 3.061438 4.930394 1.096260 18 7 0 3.520978 0.825305 -0.938665 19 7 0 1.479280 1.233241 0.426990 20 7 0 1.353461 3.410417 1.386153 21 7 0 4.477992 2.847423 -0.643856 22 6 0 1.329748 -2.388536 0.671741 23 6 0 3.489490 -0.593735 -1.247126 24 6 0 2.101385 -2.388007 -0.640646 25 6 0 4.258765 -1.479565 -0.244405 26 6 0 3.574261 -2.833768 -0.475000 27 6 0 2.687192 1.561310 -0.131786 28 6 0 2.615840 3.822088 0.859225 29 6 0 3.278492 2.800301 0.043414 30 6 0 0.869473 2.240606 1.153234 31 6 0 4.592547 1.678128 -1.211777 32 1 0 -2.852887 1.760696 -0.380055 33 1 0 -1.664018 -0.839296 3.183631 34 1 0 -4.489101 0.310241 -3.499420 35 1 0 -6.863902 1.361277 -0.652618 36 1 0 6.033785 -0.729373 -0.063019 37 1 0 3.731527 -4.265898 -1.794058 38 1 0 0.976703 0.396567 0.154472 39 1 0 1.156596 -3.415753 1.009088 40 1 0 1.855544 -1.834875 1.456579 41 1 0 3.917330 -0.727582 -2.247786 42 1 0 1.575249 -3.019190 -1.364792 43 1 0 4.013357 -1.135948 0.771857 44 1 0 3.717451 -3.516488 0.374162 45 1 0 -0.106646 1.963845 1.546741 46 1 0 5.400650 1.356609 -1.855892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1690831 0.0732220 0.0612505 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4133.0079573317 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49808240 A.U. after 17 cycles Convg = 0.8803D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004564631 RMS 0.000776809 Step number 27 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.42D+00 RLast= 4.87D-01 DXMaxT set to 8.30D-01 Eigenvalues --- 0.00241 0.00440 0.00651 0.00750 0.01059 Eigenvalues --- 0.01250 0.01335 0.01436 0.01701 0.02038 Eigenvalues --- 0.02281 0.02312 0.02422 0.02459 0.02611 Eigenvalues --- 0.02680 0.02876 0.02965 0.03175 0.03334 Eigenvalues --- 0.03849 0.04204 0.04375 0.04880 0.05009 Eigenvalues --- 0.05302 0.05352 0.05414 0.05485 0.05511 Eigenvalues --- 0.05612 0.05707 0.05742 0.05852 0.05941 Eigenvalues --- 0.06042 0.06846 0.07348 0.07621 0.08159 Eigenvalues --- 0.09438 0.09957 0.11704 0.12932 0.13552 Eigenvalues --- 0.13817 0.14012 0.14216 0.14919 0.15014 Eigenvalues --- 0.15404 0.15540 0.15611 0.15825 0.15995 Eigenvalues --- 0.16004 0.16019 0.16024 0.16052 0.16143 Eigenvalues --- 0.16460 0.16811 0.17276 0.17426 0.18061 Eigenvalues --- 0.20081 0.20636 0.21429 0.21576 0.21765 Eigenvalues --- 0.22071 0.22273 0.22581 0.23467 0.23714 Eigenvalues --- 0.23922 0.24386 0.24933 0.24981 0.25105 Eigenvalues --- 0.25362 0.25660 0.27308 0.27730 0.28724 Eigenvalues --- 0.29801 0.33911 0.34046 0.34225 0.34254 Eigenvalues --- 0.34268 0.34372 0.36157 0.38143 0.39543 Eigenvalues --- 0.39775 0.41372 0.41686 0.42267 0.44163 Eigenvalues --- 0.45851 0.48260 0.49786 0.51095 0.51236 Eigenvalues --- 0.51500 0.53238 0.55021 0.55633 0.56639 Eigenvalues --- 0.58587 0.60231 0.61866 0.63797 0.66719 Eigenvalues --- 0.71629 0.76966 0.77150 0.78165 0.79620 Eigenvalues --- 0.81589 0.93369 0.94072 0.94219 0.95412 Eigenvalues --- 0.97047 0.98337 0.99526 0.99774 1.00266 Eigenvalues --- 1.01238 1.130831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.19813 0.80915 -1.96264 0.53621 0.24129 DIIS coeff's: -0.66104 0.65299 -0.03666 0.19728 -0.28546 DIIS coeff's: 0.44201 -0.33676 0.17362 -0.12139 0.00271 DIIS coeff's: 0.22800 -0.08197 0.13324 -0.50658 0.52077 DIIS coeff's: -0.21769 -0.01435 0.10388 -0.03088 0.05137 DIIS coeff's: -0.03523 Cosine: 0.050 > 0.000 Length: 7.032 GDIIS step was calculated using 26 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.04925255 RMS(Int)= 0.00083020 Iteration 2 RMS(Cart)= 0.00108060 RMS(Int)= 0.00052258 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00052257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06425 0.00040 -0.00048 -0.00149 -0.00196 3.06228 R2 3.08795 0.00360 -0.00717 -0.00102 -0.00819 3.07976 R3 2.99861 0.00170 -0.00030 0.00124 0.00094 2.99956 R4 2.78474 0.00000 0.00165 0.00031 0.00197 2.78671 R5 3.09327 0.00118 0.00570 0.00343 0.00913 3.10239 R6 3.02631 0.00253 -0.00372 0.00061 -0.00311 3.02320 R7 3.04187 -0.00101 -0.00002 -0.00056 -0.00059 3.04128 R8 2.77923 0.00031 0.00001 -0.00005 -0.00004 2.77919 R9 3.05918 0.00248 0.00188 0.00097 0.00285 3.06203 R10 3.01317 0.00022 0.00050 0.00051 0.00100 3.01418 R11 3.00758 0.00129 -0.00120 0.00001 -0.00119 3.00639 R12 2.80895 0.00162 -0.00121 -0.00033 -0.00154 2.80741 R13 2.73428 -0.00009 -0.00048 0.00073 0.00026 2.73454 R14 1.87516 0.00192 -0.00121 -0.00063 -0.00184 1.87332 R15 1.84601 0.00019 0.00142 0.00084 0.00226 1.84827 R16 1.83825 0.00051 0.00035 -0.00029 0.00006 1.83831 R17 1.83632 0.00078 0.00010 0.00001 0.00011 1.83643 R18 2.64923 0.00032 -0.00219 0.00167 -0.00052 2.64871 R19 1.83393 -0.00005 -0.00027 0.00021 -0.00005 1.83388 R20 2.67244 0.00001 -0.00103 0.00014 -0.00089 2.67155 R21 1.83220 -0.00002 -0.00037 0.00030 -0.00007 1.83213 R22 2.68181 -0.00027 -0.00002 0.00037 0.00010 2.68191 R23 2.73149 -0.00033 -0.00078 -0.00001 -0.00019 2.73131 R24 2.30135 0.00022 -0.00036 0.00004 -0.00032 2.30103 R25 2.74486 -0.00095 -0.00284 0.00114 -0.00169 2.74317 R26 2.59654 0.00018 0.00181 -0.00153 0.00023 2.59677 R27 2.63897 -0.00006 0.00126 -0.00078 0.00043 2.63940 R28 2.59031 -0.00004 0.00106 -0.00123 -0.00021 2.59010 R29 2.61444 -0.00096 0.00035 -0.00067 -0.00034 2.61410 R30 1.91495 0.00077 0.00018 -0.00037 -0.00019 1.91476 R31 2.69955 0.00106 -0.00038 0.00078 0.00044 2.69999 R32 2.43251 0.00062 -0.00040 -0.00003 -0.00042 2.43209 R33 2.61395 0.00041 0.00088 -0.00067 0.00027 2.61422 R34 2.46601 0.00004 -0.00148 0.00112 -0.00034 2.46567 R35 2.87697 0.00091 0.00110 -0.00282 -0.00172 2.87525 R36 2.06919 -0.00005 -0.00004 0.00014 0.00010 2.06929 R37 2.06920 0.00030 -0.00049 0.00046 -0.00003 2.06917 R38 2.91651 0.00011 -0.00114 0.00140 -0.00051 2.91600 R39 2.07206 0.00007 0.00058 -0.00019 0.00039 2.07245 R40 2.92481 -0.00012 0.00481 -0.00122 0.00422 2.92903 R41 2.06975 0.00009 0.00011 -0.00011 0.00001 2.06975 R42 2.90034 -0.00019 0.00270 -0.00120 0.00129 2.90163 R43 2.07963 0.00010 0.00020 0.00012 0.00032 2.07995 R44 2.07671 0.00003 -0.00020 -0.00002 -0.00022 2.07649 R45 2.61536 -0.00021 -0.00069 0.00018 -0.00050 2.61486 R46 2.77005 0.00012 0.00099 -0.00080 0.00022 2.77027 R47 2.05646 0.00013 0.00147 -0.00052 0.00095 2.05741 R48 2.04518 0.00027 0.00071 -0.00062 0.00010 2.04527 A1 1.73197 0.00022 0.00249 0.00252 0.00485 1.73682 A2 1.80897 -0.00248 -0.00110 -0.00088 -0.00225 1.80672 A3 1.98821 0.00033 0.00131 -0.00191 -0.00058 1.98763 A4 1.84139 0.00187 0.00157 0.00368 0.00491 1.84630 A5 1.98786 -0.00254 -0.00108 -0.00097 -0.00191 1.98594 A6 2.06681 0.00234 -0.00189 -0.00153 -0.00345 2.06335 A7 1.72639 0.00102 0.00110 -0.00269 -0.00187 1.72452 A8 1.82853 -0.00034 -0.00223 0.00179 -0.00072 1.82781 A9 1.99205 -0.00063 -0.00357 0.00063 -0.00286 1.98919 A10 1.76550 -0.00118 0.00222 0.00173 0.00369 1.76919 A11 2.04722 -0.00037 -0.00050 -0.00048 -0.00097 2.04625 A12 2.05889 0.00140 0.00346 -0.00098 0.00256 2.06144 A13 1.81508 -0.00115 -0.00332 0.00219 -0.00128 1.81379 A14 1.77830 0.00035 -0.00106 -0.00259 -0.00375 1.77455 A15 1.95817 0.00163 0.00279 -0.00205 0.00085 1.95902 A16 1.78671 0.00018 -0.00212 0.00126 -0.00106 1.78565 A17 2.03932 -0.00089 -0.00031 0.00173 0.00141 2.04073 A18 2.05252 -0.00018 0.00326 -0.00057 0.00272 2.05524 A19 2.19058 0.00191 0.00664 -0.00151 0.00513 2.19570 A20 2.23273 0.00456 0.01092 -0.00037 0.01055 2.24328 A21 2.08863 -0.00167 0.00107 0.00692 0.00799 2.09663 A22 1.96778 0.00098 -0.00056 0.00319 0.00263 1.97041 A23 1.96124 0.00145 -0.00193 0.00003 -0.00190 1.95934 A24 1.96399 0.00011 0.00215 0.00017 0.00232 1.96631 A25 1.95186 0.00019 0.00171 0.00193 0.00365 1.95550 A26 1.88432 0.00005 0.00119 -0.00075 0.00044 1.88477 A27 1.89580 -0.00007 0.00194 -0.00169 0.00024 1.89604 A28 1.92183 -0.00016 -0.00615 0.00083 -0.00040 1.92144 A29 2.25862 -0.00038 0.00172 -0.00085 0.00130 2.25993 A30 2.17940 0.00009 -0.00075 0.00231 0.00192 2.18132 A31 1.82695 0.00029 0.00006 -0.00053 -0.00036 1.82658 A32 2.01322 -0.00012 -0.00166 0.00098 -0.00032 2.01290 A33 2.12354 0.00020 0.00135 -0.00235 -0.00046 2.12308 A34 2.12204 -0.00005 -0.00002 0.00151 0.00202 2.12405 A35 2.12634 -0.00037 0.00083 -0.00077 0.00005 2.12639 A36 1.83572 0.00010 0.00061 -0.00046 0.00010 1.83582 A37 1.87616 0.00131 0.00095 0.00250 0.00346 1.87962 A38 1.91569 -0.00051 0.00058 -0.00102 -0.00047 1.91522 A39 1.88610 -0.00029 -0.00045 0.00030 -0.00014 1.88596 A40 1.92416 -0.00024 -0.00244 0.00112 -0.00130 1.92286 A41 1.95446 -0.00040 0.00328 -0.00492 -0.00163 1.95283 A42 1.90653 0.00013 -0.00189 0.00201 0.00014 1.90667 A43 1.90662 -0.00074 -0.00111 0.00113 -0.00053 1.90609 A44 1.83508 0.00008 -0.00157 -0.00119 -0.00124 1.83384 A45 1.94191 0.00029 0.00180 -0.00173 -0.00029 1.94163 A46 1.99540 0.00040 0.00194 0.00065 0.00176 1.99716 A47 1.88031 0.00012 0.00020 0.00068 0.00117 1.88148 A48 1.90538 -0.00014 -0.00120 0.00032 -0.00096 1.90442 A49 1.92558 -0.00016 0.00182 -0.00101 0.00010 1.92568 A50 1.85058 0.00017 0.00029 -0.00076 0.00208 1.85266 A51 1.86893 0.00006 -0.00132 0.00393 0.00174 1.87067 A52 1.97140 -0.00003 -0.00145 0.00035 -0.00227 1.96912 A53 1.90315 0.00018 0.00494 -0.00343 0.00213 1.90528 A54 1.94113 -0.00022 -0.00442 0.00123 -0.00360 1.93753 A55 2.00084 0.00010 0.00024 0.00091 0.00035 2.00119 A56 1.96877 0.00007 -0.00019 -0.00010 -0.00093 1.96784 A57 1.94746 0.00001 0.00034 0.00058 0.00127 1.94873 A58 1.75841 -0.00019 -0.00095 -0.00014 0.00062 1.75903 A59 1.88558 -0.00000 -0.00009 -0.00030 -0.00057 1.88501 A60 1.89103 -0.00002 0.00054 -0.00113 -0.00091 1.89012 A61 1.94808 0.00020 -0.00037 0.00163 0.00079 1.94887 A62 1.87657 0.00010 0.00046 0.00088 0.00095 1.87753 A63 1.94996 -0.00005 0.00018 -0.00072 -0.00006 1.94990 A64 1.75827 -0.00007 -0.00082 0.00063 0.00222 1.76049 A65 1.96667 -0.00013 -0.00039 -0.00082 -0.00204 1.96464 A66 1.95405 -0.00003 0.00086 -0.00140 -0.00157 1.95249 A67 2.27302 -0.00023 -0.00017 -0.00067 -0.00069 2.27234 A68 1.86985 -0.00013 -0.00066 0.00106 0.00033 1.87018 A69 2.14023 0.00036 0.00069 -0.00037 0.00031 2.14053 A70 2.11041 0.00020 0.00067 -0.00067 0.00011 2.11052 A71 2.18621 0.00006 0.00018 0.00010 0.00039 2.18660 A72 1.98656 -0.00026 -0.00120 0.00058 -0.00050 1.98606 A73 1.91568 -0.00001 0.00039 -0.00051 -0.00013 1.91555 A74 2.27154 0.00000 -0.00074 0.00077 0.00009 2.27163 A75 2.09595 0.00001 0.00034 -0.00026 0.00005 2.09600 A76 2.20305 0.00039 0.00067 -0.00029 0.00031 2.20336 A77 1.98231 -0.00022 -0.00073 0.00109 0.00038 1.98269 A78 2.09780 -0.00017 0.00010 -0.00081 -0.00070 2.09711 A79 1.97657 -0.00025 -0.00028 0.00043 0.00005 1.97663 A80 2.10357 0.00008 -0.00129 0.00040 -0.00077 2.10280 A81 2.20280 0.00017 0.00148 -0.00083 0.00076 2.20356 D1 -2.87869 0.00131 0.00685 0.02922 0.03649 -2.84221 D2 1.50991 -0.00011 0.00580 0.02475 0.03034 1.54026 D3 -0.75983 -0.00141 0.00842 0.02874 0.03695 -0.72288 D4 -2.15562 -0.00102 0.04251 -0.01776 0.02467 -2.13095 D5 -0.28730 -0.00312 0.04192 -0.01690 0.02520 -0.26210 D6 2.00844 -0.00038 0.03994 -0.01660 0.02324 2.03168 D7 2.41138 -0.00064 0.01852 -0.00161 0.01703 2.42841 D8 0.59953 -0.00062 0.01623 -0.00521 0.01098 0.61051 D9 -1.65035 -0.00067 0.01797 -0.00603 0.01187 -1.63848 D10 -1.91295 -0.00112 0.01170 -0.02081 -0.00925 -1.92220 D11 -0.09579 -0.00213 0.01310 -0.01941 -0.00609 -0.10188 D12 2.18197 -0.00102 0.01347 -0.01878 -0.00539 2.17657 D13 -2.87766 -0.00021 -0.03377 0.00825 -0.02524 -2.90290 D14 1.53642 0.00015 -0.03130 0.00668 -0.02484 1.51158 D15 -0.72841 -0.00045 -0.03745 0.00685 -0.03064 -0.75905 D16 1.23188 -0.00140 -0.04918 -0.02203 -0.07137 1.16051 D17 3.01970 -0.00077 -0.04868 -0.02389 -0.07240 2.94730 D18 -1.00604 -0.00130 -0.04502 -0.02373 -0.06877 -1.07481 D19 -2.39062 -0.00057 -0.01474 0.02370 0.00908 -2.38153 D20 2.03995 -0.00054 -0.01062 0.02254 0.01178 2.05173 D21 -0.17091 -0.00148 -0.01566 0.02611 0.01047 -0.16043 D22 1.49448 -0.00017 -0.03830 -0.01295 -0.05134 1.44314 D23 -2.94240 -0.00008 -0.04146 -0.01467 -0.05607 -2.99847 D24 -0.67370 -0.00081 -0.03926 -0.01313 -0.05235 -0.72605 D25 -2.56366 -0.00134 -0.03307 -0.00322 -0.03613 -2.59979 D26 1.84487 -0.00027 -0.02811 -0.00515 -0.03336 1.81151 D27 -0.41566 0.00090 -0.02810 -0.00814 -0.03629 -0.45196 D28 2.76480 -0.00029 -0.00929 -0.01249 -0.02181 2.74299 D29 0.67180 -0.00049 -0.00730 -0.01475 -0.02204 0.64976 D30 -1.40583 -0.00018 -0.00509 -0.01677 -0.02185 -1.42768 D31 1.40650 0.00011 -0.00780 0.00328 -0.00513 1.40138 D32 -2.87748 -0.00001 -0.00902 0.00364 -0.00474 -2.88222 D33 -0.74394 0.00003 -0.00815 0.00252 -0.00566 -0.74960 D34 -1.31746 0.00006 -0.00112 -0.00140 -0.00142 -1.31888 D35 3.05298 -0.00000 -0.00034 -0.00339 -0.00492 3.04806 D36 0.90234 0.00001 -0.00189 -0.00177 -0.00357 0.89877 D37 -2.49492 -0.00038 -0.02363 0.00011 -0.02391 -2.51883 D38 -0.34597 -0.00026 -0.02279 0.00081 -0.02283 -0.36880 D39 1.71451 -0.00023 -0.02438 -0.00040 -0.02484 1.68967 D40 2.03131 0.00012 0.02846 -0.00166 0.02689 2.05820 D41 -0.10889 0.00014 0.02891 -0.00102 0.02829 -0.08060 D42 -2.18290 0.00028 0.03457 -0.00401 0.03053 -2.15236 D43 0.52673 -0.00004 -0.00369 -0.00430 -0.00743 0.51930 D44 -1.52369 0.00011 -0.00221 -0.00399 -0.00660 -1.53029 D45 2.63841 -0.00006 -0.00202 -0.00531 -0.00738 2.63103 D46 -2.85092 0.00002 0.00955 0.00165 0.01169 -2.83924 D47 1.38185 0.00018 0.01102 0.00196 0.01251 1.39436 D48 -0.73924 0.00001 0.01121 0.00064 0.01173 -0.72750 D49 -0.21359 0.00007 0.00673 0.00560 0.01245 -0.20114 D50 2.94217 0.00010 0.01194 0.00421 0.01630 2.95847 D51 3.12768 0.00001 -0.00409 0.00024 -0.00391 3.12377 D52 0.00025 0.00005 0.00112 -0.00115 -0.00006 0.00020 D53 -2.95139 -0.00013 -0.01198 -0.00231 -0.01417 -2.96556 D54 0.21258 -0.00004 -0.01416 -0.00213 -0.01619 0.19639 D55 0.00231 -0.00015 -0.00112 0.00228 0.00116 0.00347 D56 -3.11690 -0.00006 -0.00330 0.00247 -0.00086 -3.11777 D57 -3.09686 -0.00002 0.00067 0.00261 0.00332 -3.09354 D58 0.02866 -0.00007 -0.00527 0.00420 -0.00106 0.02760 D59 -0.18730 0.00008 0.00598 0.00346 0.00944 -0.17786 D60 2.93822 0.00004 0.00004 0.00505 0.00506 2.94329 D61 -0.05069 0.00007 0.00323 -0.00324 -0.00004 -0.05073 D62 3.09712 0.00016 0.00274 -0.00246 0.00026 3.09738 D63 -2.96047 -0.00007 -0.00232 -0.00353 -0.00580 -2.96627 D64 0.18734 0.00002 -0.00280 -0.00275 -0.00550 0.18184 D65 -3.13443 -0.00017 0.00743 -0.00072 0.00674 -3.12770 D66 0.00438 0.00002 0.00286 0.00283 0.00569 0.01007 D67 0.03424 -0.00005 -0.00223 -0.00038 -0.00260 0.03164 D68 -3.11395 -0.00015 -0.00173 -0.00121 -0.00291 -3.11686 D69 0.00388 -0.00015 0.00008 0.00156 0.00164 0.00551 D70 -3.13276 -0.00009 -0.00265 0.00192 -0.00071 -3.13347 D71 -0.00382 0.00019 0.00062 -0.00238 -0.00172 -0.00554 D72 3.11388 0.00009 0.00291 -0.00256 0.00041 3.11429 D73 0.89650 -0.00002 0.01511 -0.00156 0.01253 0.90903 D74 2.96419 0.00006 0.01589 -0.00299 0.01376 2.97794 D75 -1.15143 -0.00011 0.01267 -0.00371 0.00908 -1.14235 D76 2.98411 0.00001 0.01494 -0.00065 0.01330 2.99741 D77 -1.23139 0.00009 0.01572 -0.00207 0.01453 -1.21686 D78 0.93617 -0.00008 0.01250 -0.00279 0.00986 0.94603 D79 -1.17253 -0.00027 0.01312 -0.00065 0.01146 -1.16107 D80 0.89515 -0.00018 0.01389 -0.00208 0.01268 0.90784 D81 3.06272 -0.00036 0.01067 -0.00280 0.00801 3.07073 D82 2.77587 0.00028 0.00720 0.00008 0.00759 2.78346 D83 0.65698 0.00027 0.00796 -0.00016 0.00813 0.66510 D84 -1.32401 0.00037 0.00775 0.00126 0.00906 -1.31495 D85 -1.41636 -0.00035 0.00597 0.00105 0.00710 -1.40926 D86 2.74793 -0.00036 0.00673 0.00081 0.00764 2.75557 D87 0.76694 -0.00026 0.00652 0.00223 0.00857 0.77552 D88 0.69088 -0.00003 0.00662 0.00260 0.00909 0.69996 D89 -1.42802 -0.00004 0.00738 0.00236 0.00963 -1.41839 D90 2.87418 0.00006 0.00717 0.00378 0.01057 2.88474 D91 -1.47415 -0.00008 -0.02384 -0.00057 -0.02454 -1.49869 D92 0.51336 0.00007 -0.02377 0.00139 -0.02200 0.49137 D93 2.59832 -0.00007 -0.02345 -0.00026 -0.02346 2.57486 D94 2.69817 0.00003 -0.02553 0.00098 -0.02471 2.67346 D95 -1.59750 0.00018 -0.02547 0.00294 -0.02217 -1.61967 D96 0.48745 0.00004 -0.02514 0.00129 -0.02363 0.46382 D97 0.55157 -0.00002 -0.02758 0.00429 -0.02312 0.52845 D98 2.53908 0.00013 -0.02752 0.00625 -0.02058 2.51851 D99 -1.65915 -0.00001 -0.02719 0.00460 -0.02204 -1.68119 D100 -0.79119 0.00011 0.01014 0.00031 0.01051 -0.78067 D101 -2.83221 -0.00011 0.01069 -0.00212 0.00827 -2.82394 D102 1.35694 0.00010 0.01121 -0.00089 0.01008 1.36703 D103 1.35022 0.00015 0.00972 0.00126 0.01086 1.36108 D104 -0.69081 -0.00008 0.01027 -0.00117 0.00862 -0.68219 D105 -2.78484 0.00013 0.01078 0.00006 0.01043 -2.77441 D106 -2.95613 0.00006 0.00941 0.00047 0.01019 -2.94594 D107 1.28603 -0.00016 0.00997 -0.00196 0.00795 1.29398 D108 -0.80800 0.00004 0.01048 -0.00073 0.00976 -0.79824 D109 -0.00255 0.00006 -0.00079 -0.00020 -0.00097 -0.00352 D110 3.13467 0.00001 0.00160 -0.00052 0.00111 3.13578 D111 -3.13130 0.00010 0.00398 -0.00146 0.00254 -3.12876 D112 0.00591 0.00004 0.00638 -0.00178 0.00462 0.01053 D113 -0.03126 0.00012 -0.00672 0.00157 -0.00514 -0.03640 D114 3.11572 0.00019 -0.00969 0.00197 -0.00770 3.10802 D115 3.11325 -0.00008 -0.00187 -0.00217 -0.00404 3.10921 D116 -0.02295 -0.00001 -0.00484 -0.00177 -0.00660 -0.02955 Item Value Threshold Converged? Maximum Force 0.004565 0.002500 NO RMS Force 0.000777 0.001667 YES Maximum Displacement 0.217074 0.010000 NO RMS Displacement 0.049138 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.904133 0.000000 3 P 2.927733 5.465209 0.000000 4 O 1.620491 1.641716 3.842378 0.000000 5 O 1.629739 4.070640 1.620355 2.480917 0.000000 6 O 3.700344 1.599808 5.907909 2.461491 4.814899 7 O 1.587297 3.569754 3.103266 2.519514 2.565735 8 O 3.012124 1.609375 5.903820 2.574596 4.540177 9 O 3.999987 6.600959 1.595033 5.000149 2.532473 10 O 3.825866 5.744140 1.590915 4.142910 2.489940 11 O 9.084810 7.113432 10.926910 8.093281 10.219923 12 O 8.401639 6.243847 9.976584 7.097216 9.240721 13 O 5.809060 4.338012 7.366795 4.839528 6.751746 14 O 1.474663 3.316296 3.925175 2.595310 2.601791 15 O 3.962705 1.470684 6.333676 2.611528 4.840237 16 O 3.206542 5.831713 1.485618 4.344082 2.579748 17 O 8.108976 8.266051 9.487479 8.453912 9.323732 18 N 7.049948 6.026860 8.559020 6.497926 8.140806 19 N 4.944456 4.406853 6.795801 4.741500 6.235407 20 N 5.854465 6.115133 7.498451 6.247218 7.153866 21 N 8.405245 7.820441 9.775246 8.195689 9.538029 22 C 5.110979 2.641459 7.341981 3.845501 6.248780 23 C 7.045686 5.579397 8.598725 6.182224 8.056997 24 C 5.981291 3.882048 7.782193 4.721641 6.930337 25 C 7.695336 5.733698 9.592756 6.693660 8.837368 26 C 7.447296 5.175481 9.323916 6.198341 8.461452 27 C 6.245690 5.570656 7.873856 5.956543 7.445652 28 C 7.085296 7.101883 8.580252 7.317282 8.327251 29 C 7.199832 6.799562 8.697335 7.123807 8.400341 30 C 4.783703 4.852031 6.634930 5.015994 6.136799 31 C 8.289491 7.398105 9.665646 7.843126 9.365709 32 H 2.174079 4.522692 2.615272 3.320179 2.604837 33 H 2.915895 2.177003 5.833076 2.817893 4.394491 34 H 4.505771 6.390210 2.153096 4.831837 3.315580 35 H 4.146265 6.905575 2.164741 5.370934 2.913447 36 H 9.338613 7.511734 11.220442 8.480965 10.545868 37 H 8.523971 6.252815 10.060493 7.111617 9.271305 38 H 4.314202 3.542692 6.227453 3.879817 5.561308 39 H 5.527924 2.751196 7.797990 4.116381 6.581546 40 H 5.408000 3.048394 7.840615 4.367525 6.730630 41 H 7.790127 6.408852 9.070875 6.891075 8.655407 42 H 6.037041 4.026055 7.558567 4.653048 6.756376 43 H 7.331805 5.346321 9.467312 6.432090 8.615828 44 H 7.752405 5.212663 9.842058 6.449429 8.833819 45 H 3.876220 4.253056 5.908924 4.300443 5.297649 46 H 9.159805 8.129647 10.446604 8.603278 10.172144 6 7 8 9 10 6 O 0.000000 7 O 3.723886 0.000000 8 O 2.482818 3.467383 0.000000 9 O 7.272507 4.477048 6.988375 0.000000 10 O 5.973549 3.980491 6.549420 2.481368 0.000000 11 O 5.676850 8.437879 7.300779 12.468055 10.776879 12 O 4.835461 8.046724 7.012531 11.450614 9.507800 13 O 2.740470 5.149352 4.872692 8.914341 7.171444 14 O 4.454737 2.628290 2.863985 4.594227 5.048172 15 O 2.622262 4.912925 2.642638 7.280011 6.457259 16 O 6.044412 2.665898 5.985749 2.626259 2.634291 17 O 7.416346 6.760814 7.403150 10.832986 10.171834 18 N 4.560149 5.998675 6.008433 10.136050 8.595774 19 N 3.360838 3.878026 3.989377 8.291570 7.207179 20 N 5.469403 4.598881 5.204540 8.835231 8.271456 21 N 6.512931 7.131360 7.456691 11.311808 10.008048 22 C 1.447056 5.083672 3.287754 8.709998 7.323189 23 C 4.006072 6.238394 5.887074 10.169151 8.439218 24 C 2.397364 5.693869 4.648157 9.243831 7.527343 25 C 4.281151 7.103554 5.964199 11.118072 9.484460 26 C 3.794004 7.125448 5.762316 10.790912 9.060033 27 C 4.314007 5.100899 5.260826 9.411303 8.148031 28 C 6.207033 5.765769 6.324486 9.981456 9.200914 29 C 5.641080 5.925485 6.294584 10.199150 9.080451 30 C 4.198462 3.615549 4.054971 8.025608 7.329430 31 C 5.952122 7.125378 7.275925 11.241962 9.716866 32 H 4.651910 0.991316 4.424322 3.958434 3.656671 33 H 3.366488 3.663029 0.978063 6.733438 6.633804 34 H 6.416636 4.350626 7.169823 3.029739 0.971796 35 H 7.657796 4.600808 7.080605 0.972792 3.363854 36 H 6.105837 8.591003 7.506126 12.769307 11.177381 37 H 4.975036 8.329723 7.184403 11.476387 9.502566 38 H 2.396284 3.424636 3.414505 7.736868 6.523113 39 H 2.088803 5.776811 3.591126 9.064498 7.716682 40 H 2.067652 5.271000 3.136366 9.207715 8.003147 41 H 4.810311 6.949312 6.863321 10.650204 8.749363 42 H 2.678109 5.874541 5.104227 8.980467 7.098717 43 H 4.042992 6.775455 5.313989 10.958960 9.534558 44 H 4.060568 7.603895 5.739328 11.248481 9.639732 45 H 3.943004 2.839887 3.321187 7.216763 6.749076 46 H 6.615998 8.031345 8.135430 12.035725 10.369956 11 12 13 14 15 11 O 0.000000 12 O 2.698825 0.000000 13 O 3.606222 3.083948 0.000000 14 O 9.772531 9.283607 6.775665 0.000000 15 O 7.665870 6.489639 5.224369 4.168897 0.000000 16 O 10.618737 9.997853 7.154124 4.157268 6.946643 17 O 7.135642 8.827656 6.469780 8.427737 9.619082 18 N 3.204854 4.308347 2.340328 7.865493 7.108001 19 N 5.072189 5.713190 2.880197 5.569974 5.736625 20 N 6.802074 7.947008 5.213892 6.135497 7.505330 21 N 4.542790 6.325388 4.574946 9.076719 9.017589 22 C 4.555307 3.750714 2.435638 5.721716 3.146037 23 C 2.480018 2.886329 1.419207 7.933729 6.444638 24 C 3.652640 2.453312 1.445345 6.833551 4.399934 25 C 1.401637 2.380584 2.352469 8.395825 6.356694 26 C 2.446782 1.413723 2.395346 8.194219 5.510023 27 C 4.289402 5.370281 2.872344 6.933937 6.810393 28 C 6.294666 7.784509 5.308738 7.483171 8.453921 29 C 4.965294 6.471785 4.200431 7.788982 8.077088 30 C 6.293149 7.080828 4.239419 5.170502 6.253529 31 C 3.465840 5.102559 3.664525 9.075699 8.486741 32 H 9.162617 8.791650 5.841919 3.132640 5.820815 33 H 8.257409 7.956761 5.829129 2.309871 2.920407 34 H 10.848056 9.623393 7.263518 5.782238 7.188961 35 H 12.863347 12.006781 9.367351 4.471220 7.631911 36 H 0.970445 3.651001 4.057585 9.960980 8.169802 37 H 3.594442 0.969523 3.651257 9.407343 6.295556 38 H 5.074449 5.232587 2.296701 5.069551 4.859889 39 H 5.086987 3.957189 3.378895 6.029952 2.696838 40 H 4.278678 4.144570 2.772442 5.821455 3.664091 41 H 2.619627 2.717436 2.084455 8.785959 7.210515 42 H 4.419888 2.554495 2.055209 7.014309 4.364222 43 H 2.077155 3.316295 2.705636 7.866190 6.019730 44 H 2.891596 2.087068 3.311835 8.343965 5.318213 45 H 7.019491 7.534680 4.656177 4.126006 5.670631 46 H 3.223770 4.910331 4.100376 10.004517 9.125933 16 17 18 19 20 16 O 0.000000 17 O 8.347961 0.000000 18 N 7.957659 4.605087 0.000000 19 N 6.150949 4.076698 2.489583 0.000000 20 N 6.497505 2.304814 4.096815 2.382251 0.000000 21 N 8.885564 3.062261 2.256578 3.569789 3.768450 22 C 7.447165 7.592007 4.238413 3.678476 5.900991 23 C 8.235289 6.016887 1.451625 3.190051 5.247086 24 C 7.813410 7.602972 3.531634 3.845189 6.210351 25 C 9.334342 6.669953 2.518146 3.943038 5.927139 26 C 9.304158 7.953545 3.691090 4.671681 6.899221 27 C 7.154394 3.605177 1.374152 1.370622 2.738619 28 C 7.539869 1.217651 3.610306 2.860382 1.428772 29 C 7.793548 2.386178 2.219139 2.416475 2.424956 30 C 5.812184 3.470155 3.661359 1.383325 1.287006 31 C 8.933281 4.272237 1.396711 3.546008 4.498930 32 H 1.805324 6.929659 6.536182 4.496095 4.897624 33 H 5.989078 7.946243 6.926794 4.791677 5.707822 34 H 2.723661 10.079724 8.546844 7.326008 8.327771 35 H 2.786599 10.754709 10.449464 8.459972 8.763848 36 H 10.797664 6.505550 3.076656 4.977636 6.418275 37 H 10.222101 9.677634 5.174596 6.361627 8.661594 38 H 5.775560 5.079119 2.800447 1.013248 3.278308 39 H 8.080207 8.625323 5.254284 4.745018 6.906370 40 H 7.799298 6.947615 3.981962 3.293590 5.326549 41 H 8.718845 6.626228 2.069619 4.115352 6.072387 42 H 7.746338 8.465983 4.325746 4.637395 7.018784 43 H 9.171214 6.172022 2.652367 3.487634 5.319821 44 H 9.902009 8.519434 4.539720 5.253182 7.402421 45 H 5.167356 4.363514 4.542432 2.074812 2.061438 46 H 9.763094 5.193158 2.157735 4.538643 5.577463 21 22 23 24 25 21 N 0.000000 22 C 6.294324 0.000000 23 C 3.631669 3.413546 0.000000 24 C 5.761176 1.521515 2.347843 0.000000 25 C 4.363079 3.217217 1.543080 2.378582 0.000000 26 C 5.765592 2.558690 2.371816 1.549976 1.535476 27 C 2.263262 4.296577 2.555837 4.040046 3.429387 28 C 2.584243 6.402780 4.970771 6.429796 5.671013 29 C 1.383386 5.628738 3.638004 5.380363 4.411076 30 C 4.076346 4.729550 4.544684 5.136375 5.228600 31 C 1.304776 5.577150 2.526409 4.808778 3.327790 32 H 7.486832 6.009278 6.878056 6.505861 7.862939 33 H 8.271442 4.214010 6.855917 5.595316 6.931532 34 H 9.858874 7.722946 8.450769 7.762895 9.609667 35 H 11.493441 9.102659 10.584204 9.729301 11.508165 36 H 3.954541 5.064167 2.807464 4.310638 1.935593 37 H 7.252140 3.907507 3.729857 2.743981 3.232367 38 H 4.347139 2.880234 3.038232 3.117421 3.792054 39 H 7.320806 1.095022 4.306204 2.159434 3.873674 40 H 5.821041 1.094958 3.410742 2.180858 2.988754 41 H 3.956298 4.239515 1.096692 2.926926 2.166142 42 H 6.581653 2.146799 3.081391 1.095265 3.287275 43 H 4.275941 2.989842 2.154628 2.694944 1.100665 44 H 6.502157 2.648358 3.348392 2.217429 2.195921 45 H 5.157565 4.714989 5.222605 5.370253 5.845433 46 H 2.131685 6.106358 2.797402 5.136293 3.461927 26 27 28 29 30 26 C 0.000000 27 C 4.505366 0.000000 28 C 6.870734 2.469387 0.000000 29 C 5.677999 1.383726 1.465962 0.000000 30 C 5.988867 2.326926 2.374356 2.710405 0.000000 31 C 4.689536 2.193235 3.576892 2.135829 4.445964 32 H 7.941115 5.616453 6.033747 6.300132 4.101236 33 H 6.711778 6.101501 6.930861 7.054124 4.645083 34 H 9.263997 8.147278 9.153863 9.007169 7.467006 35 H 11.263331 9.617499 9.968004 10.321924 8.038618 36 H 3.263610 4.053361 5.772984 4.485201 6.078714 37 H 1.953085 6.162604 8.600671 7.328023 7.714502 38 H 4.191385 2.088656 3.863233 3.329793 2.100783 39 H 2.886380 5.372447 7.447101 6.689167 5.727182 40 H 2.773477 3.885625 5.802186 5.109198 4.248171 41 H 2.769183 3.350629 5.659267 4.253196 5.444650 42 H 2.195328 4.881789 7.282653 6.231803 5.899582 43 H 2.151800 3.147211 5.173186 4.090211 4.637678 44 H 1.098832 5.210664 7.451612 6.352810 6.478035 45 H 6.388311 3.284290 3.367460 3.797359 1.088737 46 H 4.776337 3.221237 4.605406 3.193249 5.510102 31 32 33 34 35 31 C 0.000000 32 H 7.564577 0.000000 33 H 8.168405 4.535399 0.000000 34 H 9.579851 3.903276 7.328589 0.000000 35 H 11.524572 4.026386 6.729568 3.857591 0.000000 36 H 3.038892 9.285648 8.442965 11.228292 13.106499 37 H 6.039054 9.092342 8.089267 9.665231 12.075211 38 H 4.071022 4.159599 4.281139 6.706251 7.986187 39 H 6.560500 6.722550 4.397895 8.199266 9.482360 40 H 5.237781 6.209775 4.071390 8.398136 9.503224 41 H 2.703867 7.511984 7.829726 8.668107 11.128252 42 H 5.575087 6.637192 5.992228 7.327426 9.557099 43 H 3.508027 7.579586 6.252371 9.728621 11.267799 44 H 5.508536 8.483550 6.638750 9.933195 11.692515 45 H 5.456609 3.390376 3.769079 6.993849 7.175793 46 H 1.082311 8.467815 9.056534 10.192463 12.372180 36 37 38 39 40 36 H 0.000000 37 H 4.557014 0.000000 38 H 5.170832 5.769232 0.000000 39 H 5.683723 3.869585 3.941856 0.000000 40 H 4.615933 4.462719 2.731035 1.785599 0.000000 41 H 3.043348 3.575313 3.957700 5.035408 4.390500 42 H 5.171355 2.526614 3.807735 2.446316 3.072528 43 H 2.226587 4.055920 3.441736 3.683287 2.403102 44 H 3.653708 2.292604 4.771014 2.624282 2.722219 45 H 6.892573 8.065636 2.361540 5.615022 4.308499 46 H 2.830478 5.863786 4.951412 7.015324 5.847001 41 42 43 44 45 41 H 0.000000 42 H 3.364207 0.000000 43 H 3.048943 3.754272 0.000000 44 H 3.828913 2.809594 2.426905 0.000000 45 H 6.149577 6.043470 5.218045 6.790907 0.000000 46 H 2.586453 5.813304 3.892197 5.621447 6.501992 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.226515 -0.045930 -0.778310 2 15 0 1.220757 -2.066445 -1.351410 3 15 0 4.981949 0.771714 1.417489 4 8 0 2.399119 -1.394219 -0.426852 5 8 0 4.483404 -0.227260 0.243158 6 8 0 -0.036023 -1.753124 -0.412411 7 8 0 2.331438 1.110275 -0.160621 8 8 0 0.991459 -1.016248 -2.549156 9 8 0 6.568183 0.797010 1.252111 10 8 0 4.790290 -0.132578 2.712299 11 8 0 -5.645485 -1.573840 0.441068 12 8 0 -4.079052 -3.395606 1.670342 13 8 0 -2.154931 -1.037725 1.171448 14 8 0 3.621922 0.059705 -2.195040 15 8 0 1.465538 -3.473815 -1.701129 16 8 0 4.280473 2.080688 1.377747 17 8 0 -3.163022 4.936801 -1.097219 18 7 0 -3.562300 0.814719 0.916694 19 7 0 -1.532597 1.255799 -0.455815 20 7 0 -1.434684 3.441854 -1.397461 21 7 0 -4.543022 2.828519 0.642949 22 6 0 -1.302920 -2.410291 -0.651317 23 6 0 -3.504285 -0.601735 1.228954 24 6 0 -2.090070 -2.384362 0.650501 25 6 0 -4.260932 -1.506151 0.233658 26 6 0 -3.558030 -2.849824 0.474820 27 6 0 -2.741857 1.565950 0.109960 28 6 0 -2.701204 3.834279 -0.865183 29 6 0 -3.347040 2.799770 -0.051714 30 6 0 -0.937046 2.275820 -1.175859 31 6 0 -4.640931 1.654397 1.203567 32 1 0 2.866287 1.814339 0.287641 33 1 0 1.770018 -0.949265 -3.137345 34 1 0 4.574635 0.396799 3.498200 35 1 0 6.863686 1.421237 0.567025 36 1 0 -6.046158 -0.780919 0.050554 37 1 0 -3.708393 -4.283027 1.793100 38 1 0 -1.022689 0.419802 -0.195475 39 1 0 -1.129310 -3.444325 -0.967080 40 1 0 -1.819680 -1.870488 -1.451631 41 1 0 -3.924653 -0.741378 2.232210 42 1 0 -1.570993 -2.995308 1.396765 43 1 0 -4.018975 -1.167616 -0.785318 44 1 0 -3.684105 -3.535889 -0.374209 45 1 0 0.040988 2.013536 -1.575865 46 1 0 -5.441363 1.318541 1.850025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1678038 0.0725001 0.0602779 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4118.9928387178 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49815265 A.U. after 17 cycles Convg = 0.8621D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004183284 RMS 0.000871259 Step number 28 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 2.28D-01 DXMaxT set to 8.30D-01 Eigenvalues --- 0.00223 0.00460 0.00548 0.00681 0.01044 Eigenvalues --- 0.01228 0.01321 0.01446 0.01668 0.02014 Eigenvalues --- 0.02284 0.02301 0.02412 0.02439 0.02603 Eigenvalues --- 0.02671 0.02873 0.02974 0.03183 0.03353 Eigenvalues --- 0.03824 0.04217 0.04391 0.04902 0.05085 Eigenvalues --- 0.05289 0.05337 0.05415 0.05488 0.05507 Eigenvalues --- 0.05609 0.05724 0.05759 0.05921 0.05978 Eigenvalues --- 0.06292 0.06870 0.07322 0.07603 0.08141 Eigenvalues --- 0.09358 0.09882 0.11713 0.12935 0.13504 Eigenvalues --- 0.13794 0.14029 0.14234 0.14962 0.15016 Eigenvalues --- 0.15412 0.15594 0.15657 0.15779 0.15985 Eigenvalues --- 0.16003 0.16019 0.16025 0.16054 0.16214 Eigenvalues --- 0.16399 0.16749 0.17289 0.17388 0.18035 Eigenvalues --- 0.20114 0.20579 0.21252 0.21561 0.21785 Eigenvalues --- 0.22147 0.22379 0.22583 0.23485 0.23756 Eigenvalues --- 0.23869 0.24377 0.24954 0.24989 0.25068 Eigenvalues --- 0.25397 0.25914 0.27310 0.27634 0.28628 Eigenvalues --- 0.33052 0.33911 0.34067 0.34224 0.34264 Eigenvalues --- 0.34313 0.34453 0.35652 0.38053 0.39381 Eigenvalues --- 0.39704 0.41368 0.41693 0.41856 0.44158 Eigenvalues --- 0.45795 0.48052 0.48872 0.50732 0.51102 Eigenvalues --- 0.51498 0.51702 0.54733 0.55502 0.56554 Eigenvalues --- 0.57092 0.59904 0.61526 0.63955 0.65949 Eigenvalues --- 0.69984 0.76966 0.77216 0.77649 0.79623 Eigenvalues --- 0.83881 0.93426 0.94063 0.94369 0.95420 Eigenvalues --- 0.97622 0.98302 0.99723 0.99757 1.00420 Eigenvalues --- 1.00849 1.085481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.34809 0.67677 0.60501 -0.53222 -0.06665 DIIS coeff's: -0.10242 -0.02725 0.30867 -0.20999 Cosine: 0.840 > 0.410 Length: 1.111 GDIIS step was calculated using 9 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.11897923 RMS(Int)= 0.00386903 Iteration 2 RMS(Cart)= 0.01304081 RMS(Int)= 0.00004075 Iteration 3 RMS(Cart)= 0.00013345 RMS(Int)= 0.00002111 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06228 -0.00049 0.00070 -0.00005 0.00066 3.06294 R2 3.07976 0.00418 -0.00200 -0.00548 -0.00748 3.07228 R3 2.99956 0.00170 -0.00711 0.00050 -0.00661 2.99294 R4 2.78671 -0.00001 0.00165 0.00242 0.00407 2.79078 R5 3.10239 -0.00104 0.00069 0.01032 0.01100 3.11340 R6 3.02320 0.00281 -0.00406 -0.00124 -0.00529 3.01791 R7 3.04128 -0.00130 0.00175 -0.00028 0.00147 3.04275 R8 2.77919 0.00031 0.00024 0.00003 0.00028 2.77946 R9 3.06203 0.00195 -0.00469 0.00266 -0.00203 3.05999 R10 3.01418 0.00017 -0.00152 0.00059 -0.00093 3.01324 R11 3.00639 0.00136 -0.00328 -0.00081 -0.00409 3.00230 R12 2.80741 0.00165 0.00045 0.00009 0.00054 2.80796 R13 2.73454 -0.00090 0.00086 0.00187 0.00273 2.73727 R14 1.87332 0.00137 0.00141 0.00161 0.00302 1.87633 R15 1.84827 -0.00006 0.00015 0.00266 0.00280 1.85108 R16 1.83831 0.00045 -0.00061 0.00032 -0.00029 1.83803 R17 1.83643 0.00071 -0.00116 0.00035 -0.00082 1.83561 R18 2.64871 0.00038 -0.00032 -0.00053 -0.00085 2.64786 R19 1.83388 -0.00002 0.00024 -0.00018 0.00006 1.83394 R20 2.67155 0.00018 0.00075 -0.00070 0.00005 2.67160 R21 1.83213 0.00000 0.00012 -0.00012 -0.00000 1.83213 R22 2.68191 -0.00114 -0.00041 -0.00026 -0.00066 2.68125 R23 2.73131 -0.00091 0.00053 -0.00082 -0.00031 2.73099 R24 2.30103 0.00028 0.00013 -0.00019 -0.00005 2.30097 R25 2.74317 -0.00121 0.00319 -0.00111 0.00208 2.74526 R26 2.59677 -0.00037 -0.00093 0.00086 -0.00007 2.59670 R27 2.63940 -0.00027 -0.00041 0.00022 -0.00020 2.63920 R28 2.59010 0.00022 0.00037 0.00019 0.00055 2.59065 R29 2.61410 -0.00114 0.00150 -0.00062 0.00087 2.61498 R30 1.91476 0.00075 -0.00108 0.00043 -0.00065 1.91411 R31 2.69999 0.00135 -0.00237 0.00078 -0.00159 2.69840 R32 2.43209 0.00078 -0.00099 -0.00009 -0.00108 2.43101 R33 2.61422 0.00058 -0.00116 0.00044 -0.00072 2.61350 R34 2.46567 0.00038 0.00046 -0.00029 0.00018 2.46585 R35 2.87525 0.00065 -0.00078 0.00116 0.00038 2.87563 R36 2.06929 0.00001 -0.00008 -0.00046 -0.00054 2.06875 R37 2.06917 0.00039 -0.00089 0.00022 -0.00067 2.06850 R38 2.91600 0.00001 -0.00008 0.00028 0.00023 2.91623 R39 2.07245 0.00004 -0.00059 0.00022 -0.00036 2.07208 R40 2.92903 -0.00054 -0.00214 0.00120 -0.00097 2.92806 R41 2.06975 0.00011 -0.00046 -0.00012 -0.00058 2.06917 R42 2.90163 -0.00012 -0.00056 0.00039 -0.00016 2.90147 R43 2.07995 0.00012 -0.00031 0.00033 0.00002 2.07998 R44 2.07649 0.00011 -0.00028 -0.00027 -0.00055 2.07594 R45 2.61486 -0.00038 0.00112 -0.00030 0.00082 2.61569 R46 2.77027 0.00014 -0.00075 0.00025 -0.00049 2.76978 R47 2.05741 0.00014 -0.00102 0.00094 -0.00008 2.05734 R48 2.04527 0.00022 -0.00074 0.00025 -0.00049 2.04479 A1 1.73682 0.00127 -0.00655 0.00244 -0.00412 1.73270 A2 1.80672 -0.00257 0.01088 0.00053 0.01138 1.81810 A3 1.98763 -0.00011 -0.00556 -0.00121 -0.00678 1.98085 A4 1.84630 0.00022 -0.00005 0.00049 0.00040 1.84671 A5 1.98594 -0.00239 0.00751 -0.00022 0.00733 1.99327 A6 2.06335 0.00328 -0.00587 -0.00132 -0.00719 2.05616 A7 1.72452 0.00107 -0.00085 -0.00098 -0.00183 1.72269 A8 1.82781 -0.00096 -0.00160 -0.00130 -0.00289 1.82492 A9 1.98919 -0.00023 0.00497 -0.00086 0.00409 1.99328 A10 1.76919 -0.00139 0.00247 0.00123 0.00370 1.77289 A11 2.04625 -0.00020 -0.00217 -0.00177 -0.00394 2.04231 A12 2.06144 0.00149 -0.00275 0.00319 0.00043 2.06188 A13 1.81379 -0.00115 0.00618 0.00220 0.00839 1.82218 A14 1.77455 0.00086 0.00030 -0.00306 -0.00277 1.77178 A15 1.95902 0.00106 -0.00199 -0.00122 -0.00320 1.95582 A16 1.78565 0.00003 -0.00134 0.00002 -0.00131 1.78434 A17 2.04073 -0.00092 -0.00201 0.00064 -0.00136 2.03937 A18 2.05524 0.00012 -0.00011 0.00120 0.00108 2.05632 A19 2.19570 -0.00066 -0.02561 -0.00262 -0.02822 2.16748 A20 2.24328 0.00179 0.00149 0.00049 0.00198 2.24526 A21 2.09663 -0.00204 -0.00446 0.00092 -0.00354 2.09309 A22 1.97041 0.00102 -0.00303 -0.00055 -0.00358 1.96683 A23 1.95934 0.00164 -0.00816 -0.00196 -0.01012 1.94922 A24 1.96631 0.00009 0.00133 0.00130 0.00263 1.96895 A25 1.95550 -0.00003 0.00025 0.00221 0.00246 1.95796 A26 1.88477 -0.00003 -0.00014 0.00056 0.00042 1.88519 A27 1.89604 -0.00008 0.00048 0.00032 0.00080 1.89685 A28 1.92144 -0.00029 0.00073 0.00146 0.00203 1.92347 A29 2.25993 -0.00213 -0.00054 -0.00030 -0.00082 2.25911 A30 2.18132 0.00148 -0.00127 0.00134 0.00009 2.18141 A31 1.82658 0.00064 0.00018 0.00030 0.00048 1.82706 A32 2.01290 -0.00003 0.00005 -0.00058 -0.00047 2.01244 A33 2.12308 0.00013 -0.00047 0.00140 0.00102 2.12410 A34 2.12405 -0.00011 -0.00310 0.00024 -0.00276 2.12129 A35 2.12639 -0.00028 0.00118 -0.00029 0.00088 2.12727 A36 1.83582 0.00014 0.00007 0.00030 0.00037 1.83618 A37 1.87962 0.00063 -0.00327 0.00327 -0.00000 1.87962 A38 1.91522 0.00027 0.00179 -0.00137 0.00043 1.91565 A39 1.88596 -0.00061 -0.00390 -0.00147 -0.00537 1.88059 A40 1.92286 0.00016 -0.00026 0.00190 0.00164 1.92450 A41 1.95283 -0.00051 0.00507 -0.00194 0.00312 1.95595 A42 1.90667 0.00006 0.00045 -0.00043 0.00001 1.90667 A43 1.90609 -0.00201 0.00353 -0.00287 0.00066 1.90675 A44 1.83384 0.00007 0.00283 0.00023 0.00300 1.83684 A45 1.94163 0.00089 -0.00294 0.00056 -0.00236 1.93927 A46 1.99716 0.00107 -0.00117 -0.00031 -0.00145 1.99572 A47 1.88148 0.00042 -0.00347 0.00219 -0.00128 1.88020 A48 1.90442 -0.00041 0.00124 0.00014 0.00138 1.90580 A49 1.92568 -0.00089 0.00558 -0.00286 0.00272 1.92840 A50 1.85266 0.00069 -0.00363 -0.00123 -0.00493 1.84773 A51 1.87067 -0.00018 -0.00638 0.00275 -0.00360 1.86707 A52 1.96912 -0.00027 0.00188 -0.00099 0.00092 1.97004 A53 1.90528 0.00069 -0.00404 0.00333 -0.00075 1.90453 A54 1.93753 -0.00007 0.00635 -0.00099 0.00536 1.94289 A55 2.00119 0.00002 0.00003 0.00038 0.00044 2.00163 A56 1.96784 0.00033 0.00105 -0.00006 0.00100 1.96884 A57 1.94873 0.00001 -0.00193 0.00085 -0.00109 1.94763 A58 1.75903 -0.00009 -0.00071 0.00030 -0.00046 1.75857 A59 1.88501 -0.00000 0.00111 -0.00031 0.00081 1.88582 A60 1.89012 -0.00030 0.00067 -0.00135 -0.00066 1.88946 A61 1.94887 0.00036 -0.00242 0.00089 -0.00153 1.94734 A62 1.87753 0.00063 -0.00144 0.00031 -0.00113 1.87640 A63 1.94990 -0.00017 0.00021 0.00068 0.00088 1.95077 A64 1.76049 -0.00073 -0.00381 -0.00107 -0.00493 1.75557 A65 1.96464 0.00005 0.00432 -0.00090 0.00344 1.96808 A66 1.95249 -0.00016 0.00259 -0.00003 0.00259 1.95508 A67 2.27234 -0.00056 0.00065 0.00016 0.00082 2.27316 A68 1.87018 -0.00004 -0.00008 -0.00040 -0.00048 1.86970 A69 2.14053 0.00060 -0.00052 0.00028 -0.00025 2.14028 A70 2.11052 0.00012 -0.00053 0.00029 -0.00023 2.11029 A71 2.18660 0.00004 -0.00020 0.00028 0.00009 2.18669 A72 1.98606 -0.00015 0.00063 -0.00054 0.00011 1.98617 A73 1.91555 -0.00014 -0.00012 0.00015 0.00002 1.91557 A74 2.27163 0.00041 0.00054 -0.00030 0.00024 2.27186 A75 2.09600 -0.00026 -0.00040 0.00015 -0.00025 2.09575 A76 2.20336 0.00013 -0.00116 0.00083 -0.00035 2.20302 A77 1.98269 -0.00023 -0.00048 -0.00053 -0.00100 1.98170 A78 2.09711 0.00010 0.00164 -0.00030 0.00135 2.09846 A79 1.97663 -0.00060 -0.00005 -0.00035 -0.00040 1.97623 A80 2.10280 0.00033 0.00109 -0.00054 0.00056 2.10335 A81 2.20356 0.00027 -0.00113 0.00098 -0.00014 2.20341 D1 -2.84221 0.00063 0.01481 0.06567 0.08056 -2.76165 D2 1.54026 0.00067 0.01426 0.06425 0.07848 1.61874 D3 -0.72288 -0.00148 0.01727 0.06636 0.08358 -0.63930 D4 -2.13095 -0.00178 -0.06784 -0.03260 -0.10043 -2.23138 D5 -0.26210 -0.00403 -0.05852 -0.03106 -0.08956 -0.35166 D6 2.03168 -0.00131 -0.06059 -0.03258 -0.09320 1.93848 D7 2.42841 -0.00117 -0.03451 -0.00557 -0.04008 2.38833 D8 0.61051 -0.00172 -0.03119 -0.00856 -0.03975 0.57076 D9 -1.63848 -0.00121 -0.03690 -0.00766 -0.04455 -1.68303 D10 -1.92220 -0.00072 -0.07938 -0.05351 -0.13289 -2.05509 D11 -0.10188 -0.00207 -0.07739 -0.05281 -0.13020 -0.23208 D12 2.17657 -0.00106 -0.07872 -0.05030 -0.12901 2.04757 D13 -2.90290 -0.00086 0.02815 0.01196 0.04009 -2.86281 D14 1.51158 0.00017 0.02946 0.01329 0.04276 1.55434 D15 -0.75905 -0.00048 0.03254 0.00927 0.04182 -0.71723 D16 1.16051 -0.00132 -0.00346 -0.05512 -0.05858 1.10193 D17 2.94730 -0.00087 -0.00402 -0.05612 -0.06014 2.88716 D18 -1.07481 -0.00128 -0.00673 -0.05519 -0.06191 -1.13672 D19 -2.38153 -0.00113 0.07896 0.04813 0.12709 -2.25444 D20 2.05173 -0.00110 0.07853 0.04845 0.12699 2.17871 D21 -0.16043 -0.00242 0.07958 0.04972 0.12929 -0.03114 D22 1.44314 -0.00041 0.00414 -0.03282 -0.02868 1.41446 D23 -2.99847 0.00018 0.00585 -0.03544 -0.02959 -3.02806 D24 -0.72605 -0.00029 0.00315 -0.03338 -0.03023 -0.75629 D25 -2.59979 -0.00116 0.01835 -0.01246 0.00590 -2.59389 D26 1.81151 -0.00020 0.01208 -0.01391 -0.00183 1.80968 D27 -0.45196 0.00093 0.01599 -0.01564 0.00035 -0.45161 D28 2.74299 0.00045 -0.02589 -0.02982 -0.05571 2.68728 D29 0.64976 -0.00027 -0.02465 -0.03328 -0.05794 0.59183 D30 -1.42768 -0.00014 -0.02393 -0.03111 -0.05503 -1.48271 D31 1.40138 0.00003 -0.00585 0.00242 -0.00342 1.39796 D32 -2.88222 0.00015 -0.00602 0.00302 -0.00302 -2.88524 D33 -0.74960 0.00001 -0.00581 0.00185 -0.00396 -0.75356 D34 -1.31888 -0.00016 -0.00624 -0.00384 -0.01011 -1.32899 D35 3.04806 0.00018 0.00017 -0.00318 -0.00298 3.04508 D36 0.89877 0.00006 -0.00223 -0.00379 -0.00602 0.89275 D37 -2.51883 -0.00036 0.03085 0.00979 0.04066 -2.47817 D38 -0.36880 -0.00015 0.03307 0.00797 0.04108 -0.32771 D39 1.68967 -0.00014 0.03469 0.00856 0.04327 1.73294 D40 2.05820 -0.00060 -0.03754 -0.01294 -0.05049 2.00771 D41 -0.08060 -0.00019 -0.04077 -0.00930 -0.05010 -0.13070 D42 -2.15236 -0.00038 -0.04310 -0.00890 -0.05201 -2.20438 D43 0.51930 -0.00061 0.00923 -0.00466 0.00455 0.52385 D44 -1.53029 0.00002 0.00396 -0.00277 0.00120 -1.52909 D45 2.63103 -0.00046 0.00566 -0.00435 0.00132 2.63235 D46 -2.83924 -0.00052 -0.00187 0.00476 0.00287 -2.83637 D47 1.39436 0.00011 -0.00715 0.00666 -0.00048 1.39388 D48 -0.72750 -0.00037 -0.00545 0.00508 -0.00036 -0.72787 D49 -0.20114 0.00005 -0.00016 0.00475 0.00459 -0.19655 D50 2.95847 0.00016 -0.00596 0.00270 -0.00326 2.95522 D51 3.12377 -0.00019 0.00936 -0.00334 0.00602 3.12978 D52 0.00020 -0.00008 0.00356 -0.00539 -0.00183 -0.00163 D53 -2.96556 0.00022 0.00708 -0.00252 0.00456 -2.96099 D54 0.19639 0.00016 0.01089 -0.00695 0.00394 0.20033 D55 0.00347 -0.00005 -0.00178 0.00488 0.00309 0.00656 D56 -3.11777 -0.00011 0.00203 0.00045 0.00247 -3.11530 D57 -3.09354 0.00004 0.00166 -0.00273 -0.00108 -3.09462 D58 0.02760 -0.00009 0.00824 -0.00041 0.00783 0.03543 D59 -0.17786 -0.00003 -0.01421 0.00240 -0.01181 -0.18967 D60 2.94329 -0.00017 -0.00762 0.00472 -0.00291 2.94038 D61 -0.05073 0.00003 -0.00624 0.00086 -0.00538 -0.05611 D62 3.09738 0.00003 -0.00749 0.00039 -0.00711 3.09027 D63 -2.96627 0.00007 0.00924 -0.00444 0.00480 -2.96147 D64 0.18184 0.00007 0.00798 -0.00491 0.00307 0.18491 D65 -3.12770 -0.00032 0.01250 0.00076 0.01327 -3.11443 D66 0.01007 0.00002 -0.00199 0.00974 0.00777 0.01784 D67 0.03164 0.00001 0.00335 -0.00605 -0.00269 0.02895 D68 -3.11686 0.00001 0.00468 -0.00555 -0.00087 -3.11773 D69 0.00551 -0.00019 0.00309 -0.00141 0.00168 0.00719 D70 -3.13347 -0.00002 0.00091 -0.00412 -0.00321 -3.13669 D71 -0.00554 0.00015 -0.00078 -0.00218 -0.00296 -0.00850 D72 3.11429 0.00021 -0.00480 0.00253 -0.00228 3.11201 D73 0.90903 -0.00110 -0.00765 -0.00902 -0.01664 0.89240 D74 2.97794 -0.00101 -0.00723 -0.01317 -0.02042 2.95752 D75 -1.14235 -0.00078 -0.00071 -0.01268 -0.01340 -1.15575 D76 2.99741 -0.00031 -0.00760 -0.00760 -0.01517 2.98224 D77 -1.21686 -0.00022 -0.00717 -0.01175 -0.01896 -1.23582 D78 0.94603 0.00002 -0.00066 -0.01126 -0.01193 0.93410 D79 -1.16107 -0.00046 -0.00377 -0.00815 -0.01188 -1.17295 D80 0.90784 -0.00037 -0.00334 -0.01230 -0.01566 0.89217 D81 3.07073 -0.00014 0.00317 -0.01181 -0.00864 3.06209 D82 2.78346 0.00082 -0.01108 -0.00302 -0.01410 2.76936 D83 0.66510 0.00047 -0.01190 -0.00334 -0.01523 0.64987 D84 -1.31495 0.00084 -0.01272 -0.00187 -0.01458 -1.32953 D85 -1.40926 -0.00101 -0.00548 -0.00659 -0.01207 -1.42134 D86 2.75557 -0.00136 -0.00630 -0.00691 -0.01320 2.74237 D87 0.77552 -0.00099 -0.00712 -0.00544 -0.01255 0.76296 D88 0.69996 -0.00006 -0.00983 -0.00387 -0.01369 0.68628 D89 -1.41839 -0.00041 -0.01065 -0.00419 -0.01482 -1.43321 D90 2.88474 -0.00004 -0.01147 -0.00272 -0.01417 2.87057 D91 -1.49869 -0.00012 0.03564 0.00650 0.04214 -1.45655 D92 0.49137 0.00036 0.03110 0.00665 0.03772 0.52908 D93 2.57486 -0.00023 0.03387 0.00558 0.03943 2.61429 D94 2.67346 0.00068 0.03006 0.01144 0.04151 2.71497 D95 -1.61967 0.00116 0.02552 0.01159 0.03709 -1.58258 D96 0.46382 0.00057 0.02829 0.01052 0.03880 0.50262 D97 0.52845 0.00002 0.02922 0.00856 0.03777 0.56622 D98 2.51851 0.00050 0.02468 0.00870 0.03335 2.55186 D99 -1.68119 -0.00008 0.02744 0.00763 0.03506 -1.64612 D100 -0.78067 0.00001 -0.01671 -0.00211 -0.01882 -0.79949 D101 -2.82394 -0.00030 -0.01175 -0.00274 -0.01447 -2.83842 D102 1.36703 0.00013 -0.01578 -0.00106 -0.01683 1.35019 D103 1.36108 0.00014 -0.01659 -0.00150 -0.01809 1.34299 D104 -0.68219 -0.00017 -0.01164 -0.00212 -0.01374 -0.69593 D105 -2.77441 0.00025 -0.01566 -0.00045 -0.01610 -2.79051 D106 -2.94594 -0.00001 -0.01544 -0.00218 -0.01763 -2.96356 D107 1.29398 -0.00032 -0.01049 -0.00280 -0.01328 1.28070 D108 -0.79824 0.00011 -0.01451 -0.00113 -0.01564 -0.81388 D109 -0.00352 0.00017 -0.00424 0.00442 0.00018 -0.00334 D110 3.13578 0.00002 -0.00232 0.00682 0.00450 3.14027 D111 -3.12876 0.00028 -0.00952 0.00256 -0.00695 -3.13571 D112 0.01053 0.00013 -0.00759 0.00496 -0.00263 0.00790 D113 -0.03640 0.00009 -0.00886 0.00325 -0.00561 -0.04201 D114 3.10802 0.00028 -0.01123 0.00030 -0.01093 3.09710 D115 3.10921 -0.00026 0.00638 -0.00620 0.00018 3.10939 D116 -0.02955 -0.00007 0.00401 -0.00915 -0.00514 -0.03469 Item Value Threshold Converged? Maximum Force 0.004183 0.002500 NO RMS Force 0.000871 0.001667 YES Maximum Displacement 0.633801 0.010000 NO RMS Displacement 0.118154 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.888340 0.000000 3 P 2.924589 5.499273 0.000000 4 O 1.620837 1.647538 3.878266 0.000000 5 O 1.625782 4.047468 1.619279 2.473830 0.000000 6 O 3.755028 1.597007 6.050510 2.461923 4.853577 7 O 1.583797 3.609176 3.117441 2.528304 2.560178 8 O 2.989855 1.610153 5.893006 2.576967 4.517145 9 O 3.957656 6.575679 1.594538 5.011535 2.539516 10 O 3.873847 5.888405 1.588750 4.257807 2.484628 11 O 9.169367 7.084471 11.153274 8.061742 10.279163 12 O 8.471558 6.237302 10.193570 7.073721 9.275627 13 O 5.928590 4.331363 7.616162 4.819947 6.836464 14 O 1.476815 3.249533 3.892613 2.591642 2.606350 15 O 3.904150 1.470829 6.324531 2.620098 4.771131 16 O 3.194684 5.858161 1.485906 4.354923 2.576302 17 O 8.142946 8.140122 9.616931 8.336314 9.369984 18 N 7.148081 5.968532 8.798601 6.437081 8.221640 19 N 5.011328 4.305719 6.952978 4.643527 6.283059 20 N 5.876643 5.985982 7.586444 6.122144 7.179508 21 N 8.485203 7.734418 9.996914 8.111567 9.615216 22 C 5.162719 2.637539 7.488947 3.841696 6.275888 23 C 7.154270 5.552232 8.852887 6.148676 8.140216 24 C 6.054242 3.867182 7.982581 4.699475 6.971048 25 C 7.778831 5.704946 9.806550 6.661972 8.892865 26 C 7.520658 5.167089 9.525759 6.181091 8.500959 27 C 6.323774 5.483974 8.069301 5.870420 7.509209 28 C 7.126463 6.981839 8.716401 7.202598 8.372911 29 C 7.266702 6.700289 8.883395 7.027213 8.463195 30 C 4.816541 4.727512 6.731526 4.894593 6.162535 31 C 8.385096 7.333541 9.914422 7.777365 9.451762 32 H 2.169691 4.553662 2.598296 3.315974 2.584812 33 H 2.794275 2.171988 5.699819 2.784543 4.288255 34 H 4.559448 6.565104 2.152450 4.955915 3.310018 35 H 4.060964 6.808494 2.165918 5.330879 2.909246 36 H 9.422624 7.473375 11.441555 8.442243 10.607703 37 H 8.589421 6.261852 10.269572 7.100983 9.298796 38 H 4.394468 3.459419 6.392185 3.793939 5.610122 39 H 5.527815 2.729454 7.894293 4.098710 6.559816 40 H 5.484511 3.065841 7.991767 4.384570 6.782469 41 H 7.914985 6.399291 9.363298 6.872430 8.758453 42 H 6.085395 3.995728 7.753310 4.613931 6.772726 43 H 7.400920 5.304501 9.646286 6.392958 8.658226 44 H 7.819281 5.219707 10.020317 6.448138 8.864322 45 H 3.884053 4.120228 5.951170 4.167299 5.298869 46 H 9.264146 8.079013 10.717919 8.549573 10.266864 6 7 8 9 10 6 O 0.000000 7 O 3.878584 0.000000 8 O 2.485013 3.449867 0.000000 9 O 7.362029 4.451189 6.913476 0.000000 10 O 6.220410 4.059619 6.637858 2.477988 0.000000 11 O 5.644481 8.678587 7.316261 12.647101 11.087221 12 O 4.840785 8.289783 7.048449 11.617090 9.826405 13 O 2.735412 5.434830 4.919575 9.126558 7.483364 14 O 4.462520 2.621413 2.818793 4.492774 5.059782 15 O 2.616812 4.925705 2.643780 7.194755 6.579145 16 O 6.199891 2.661324 5.956202 2.624979 2.633517 17 O 7.283979 6.818396 7.288952 10.976439 10.290806 18 N 4.489755 6.237020 5.991450 10.355886 8.874004 19 N 3.237091 4.053177 3.935278 8.427088 7.385048 20 N 5.332393 4.634178 5.093004 8.926826 8.352482 21 N 6.416578 7.313570 7.398082 11.532683 10.246201 22 C 1.448501 5.261364 3.314116 8.792132 7.580978 23 C 3.974319 6.506931 5.905848 10.391102 8.755211 24 C 2.398679 5.929531 4.677659 9.388921 7.826592 25 C 4.247555 7.341879 5.983926 11.282287 9.781095 26 C 3.793612 7.362604 5.801201 10.933636 9.363134 27 C 4.209630 5.294674 5.214510 9.590705 8.366218 28 C 6.077325 5.848813 6.223199 10.123297 9.332657 29 C 5.528711 6.079772 6.223834 10.381929 9.276481 30 C 4.062697 3.690917 3.959104 8.113793 7.429232 31 C 5.878189 7.349275 7.244513 11.481596 9.997140 32 H 4.805133 0.992912 4.412482 3.917998 3.673222 33 H 3.359868 3.514570 0.979547 6.534374 6.606006 34 H 6.715356 4.443792 7.277339 3.026635 0.971364 35 H 7.686625 4.533936 6.931722 0.972641 3.362917 36 H 6.059506 8.820306 7.511417 12.946972 11.473766 37 H 5.001189 8.569391 7.232381 11.630198 9.822821 38 H 2.283992 3.638831 3.395907 7.871404 6.717883 39 H 2.090151 5.904491 3.590435 9.083241 7.945446 40 H 2.064720 5.451857 3.192072 9.294441 8.254374 41 H 4.802643 7.239152 6.892146 10.919390 9.104110 42 H 2.684898 6.098349 5.113346 9.120507 7.403969 43 H 3.989001 6.982898 5.323251 11.082778 9.795466 44 H 4.074284 7.826855 5.795570 11.355547 9.928710 45 H 3.807589 2.848532 3.215243 7.250853 6.794779 46 H 6.559400 8.272700 8.116446 12.299114 10.680029 11 12 13 14 15 11 O 0.000000 12 O 2.706962 0.000000 13 O 3.605412 3.052479 0.000000 14 O 9.827289 9.302281 6.875761 0.000000 15 O 7.612462 6.457275 5.189495 4.024828 0.000000 16 O 10.920567 10.288306 7.476668 4.131821 6.934997 17 O 7.137825 8.814076 6.472427 8.535167 9.489336 18 N 3.210730 4.298505 2.341499 7.972698 7.034654 19 N 5.075110 5.688122 2.884170 5.675154 5.629099 20 N 6.807311 7.925905 5.216757 6.241637 7.376067 21 N 4.549908 6.322594 4.576133 9.190118 8.922352 22 C 4.528052 3.759031 2.437974 5.718610 3.120905 23 C 2.480099 2.872308 1.418856 8.027608 6.395223 24 C 3.650744 2.451631 1.445179 6.857932 4.353310 25 C 1.401189 2.379556 2.354992 8.450455 6.302476 26 C 2.447157 1.413749 2.390365 8.218168 5.470720 27 C 4.295887 5.354009 2.874305 7.042289 6.714162 28 C 6.299910 7.769516 5.311263 7.592439 8.330611 29 C 4.972576 6.460943 4.202618 7.900874 7.971031 30 C 6.297883 7.056404 4.243691 5.277313 6.129411 31 C 3.473612 5.102557 3.665062 9.187201 8.409579 32 H 9.448960 9.060884 6.157458 3.141145 5.817901 33 H 8.284807 7.993727 5.863265 2.162294 2.936580 34 H 11.259816 10.053198 7.665216 5.799903 7.348489 35 H 13.000676 12.125260 9.550256 4.314739 7.461162 36 H 0.970478 3.657425 4.059469 10.026162 8.109661 37 H 3.599482 0.969520 3.623563 9.410970 6.278080 38 H 5.079581 5.205929 2.303354 5.172554 4.766439 39 H 5.072770 3.987557 3.380109 5.951273 2.650248 40 H 4.232980 4.143945 2.783066 5.859808 3.664188 41 H 2.616851 2.712106 2.082359 8.892362 7.179971 42 H 4.435301 2.567778 2.052184 7.001421 4.296023 43 H 2.076022 3.316635 2.716595 7.912347 5.953909 44 H 2.886468 2.087470 3.317749 8.352595 5.291272 45 H 7.023658 7.505961 4.659839 4.229355 5.541740 46 H 3.232662 4.919413 4.100303 10.115922 9.061683 16 17 18 19 20 16 O 0.000000 17 O 8.525118 0.000000 18 N 8.277539 4.604699 0.000000 19 N 6.370308 4.076226 2.490290 0.000000 20 N 6.624029 2.303890 4.096176 2.381950 0.000000 21 N 9.184315 3.062143 2.256269 3.570006 3.767265 22 C 7.626816 7.498465 4.188942 3.599062 5.811016 23 C 8.568106 6.016474 1.452727 3.190569 5.246955 24 C 8.073251 7.571029 3.520923 3.809938 6.173628 25 C 9.618565 6.661657 2.517993 3.939622 5.923176 26 C 9.572139 7.938728 3.688425 4.656291 6.883887 27 C 7.422463 3.605105 1.374114 1.370915 2.738121 28 C 7.729575 1.217623 3.609942 2.860208 1.427931 29 C 8.049198 2.385971 2.219069 2.416951 2.424125 30 C 5.952491 3.469126 3.661916 1.383786 1.286433 31 C 9.264724 4.272258 1.396607 3.546720 4.498212 32 H 1.780413 7.080334 6.837828 4.731376 5.020906 33 H 5.821144 7.825143 6.905371 4.733678 5.588643 34 H 2.725042 10.232683 8.909910 7.557033 8.433759 35 H 2.795731 10.912540 10.654316 8.582971 8.862126 36 H 11.093256 6.509893 3.081777 4.986146 6.429387 37 H 10.501342 9.662867 5.166369 6.335819 8.638743 38 H 6.001990 5.078173 2.802964 1.012905 3.276351 39 H 8.205511 8.523820 5.213017 4.659761 6.803213 40 H 7.978823 6.844734 3.920319 3.227019 5.243735 41 H 9.095186 6.627191 2.069486 4.116464 6.072255 42 H 8.003741 8.441913 4.331117 4.596921 6.977372 43 H 9.411989 6.153439 2.647742 3.484066 5.312279 44 H 10.140417 8.507054 4.541062 5.247292 7.394968 45 H 5.234628 4.362896 4.542536 2.074520 2.061687 46 H 10.120139 5.192848 2.157764 4.539320 5.576415 21 22 23 24 25 21 N 0.000000 22 C 6.226171 0.000000 23 C 3.632228 3.391423 0.000000 24 C 5.745931 1.521716 2.349086 0.000000 25 C 4.360108 3.188218 1.543202 2.373273 0.000000 26 C 5.761671 2.559209 2.371392 1.549465 1.535393 27 C 2.263320 4.225342 2.556313 4.014842 3.427945 28 C 2.583805 6.313761 4.970793 6.398317 5.665977 29 C 1.383005 5.551102 3.638673 5.356285 4.408409 30 C 4.076055 4.644453 4.545585 5.098920 5.225872 31 C 1.304870 5.525142 2.527360 4.802113 3.327166 32 H 7.753110 6.193296 7.193138 6.758657 8.139900 33 H 8.209266 4.244621 6.870187 5.619311 6.959722 34 H 10.169770 8.050179 8.862706 8.154131 10.000826 35 H 11.714269 9.120706 10.778865 9.824255 11.629883 36 H 3.959728 5.027009 2.806325 4.305919 1.935504 37 H 7.249692 3.933254 3.719585 2.747470 3.231774 38 H 4.348072 2.817776 3.041539 3.085413 3.793548 39 H 7.258307 1.094737 4.293920 2.160580 3.855155 40 H 5.733577 1.094605 3.378809 2.182976 2.947852 41 H 3.956582 4.238318 1.096500 2.946774 2.167126 42 H 6.585606 2.146201 3.099287 1.094959 3.293706 43 H 4.262753 2.941537 2.155348 2.681120 1.100677 44 H 6.499252 2.662173 3.351398 2.219188 2.197472 45 H 5.157094 4.634582 5.222960 5.329966 5.843127 46 H 2.131470 6.067717 2.798854 5.139560 3.463532 26 27 28 29 30 26 C 0.000000 27 C 4.496215 0.000000 28 C 6.857786 2.469355 0.000000 29 C 5.669718 1.384162 1.465702 0.000000 30 C 5.973173 2.327221 2.373694 2.710397 0.000000 31 C 4.690178 2.193525 3.576747 2.135892 4.446339 32 H 8.202178 5.879710 6.207051 6.538038 4.255154 33 H 6.756343 6.051435 6.823923 6.979587 4.543367 34 H 9.665925 8.431906 9.324877 9.262761 7.597844 35 H 11.353660 9.787684 10.118179 10.505131 8.123921 36 H 3.264315 4.063254 5.781857 4.494656 6.089928 37 H 1.953641 6.146575 8.584610 7.316992 7.688302 38 H 4.179387 2.089216 3.862250 3.330197 2.099349 39 H 2.897387 5.303111 7.351438 6.612058 5.627835 40 H 2.770667 3.810358 5.707787 5.020817 4.179076 41 H 2.777882 3.350446 5.659598 4.253435 5.445802 42 H 2.198506 4.863309 7.256096 6.218225 5.852322 43 H 2.151247 3.142392 5.160693 4.080097 4.634158 44 H 1.098540 5.208544 7.443594 6.349000 6.471856 45 H 6.370895 3.284064 3.367090 3.797208 1.088695 46 H 4.783222 3.221347 4.604895 3.192947 5.510321 31 32 33 34 35 31 C 0.000000 32 H 7.863280 0.000000 33 H 8.133450 4.388977 0.000000 34 H 9.946385 3.929541 7.307113 0.000000 35 H 11.755991 3.969527 6.448995 3.863351 0.000000 36 H 3.042333 9.566976 8.462605 11.620594 13.246608 37 H 6.040056 9.350632 8.137956 10.097837 12.175634 38 H 4.073099 4.410769 4.252135 6.957556 8.101608 39 H 6.518418 6.851326 4.407947 8.500661 9.423839 40 H 5.165297 6.402733 4.142486 8.710162 9.527318 41 H 2.703728 7.852586 7.850280 9.129849 11.373873 42 H 5.590933 6.874984 5.987589 7.735752 9.645420 43 H 3.498602 7.824687 6.277612 10.072597 11.345515 44 H 5.509524 8.724450 6.709675 10.316105 11.737714 45 H 5.456626 3.476255 3.653016 7.057240 7.204524 46 H 1.082054 8.782423 9.033956 10.598412 12.625518 36 37 38 39 40 36 H 0.000000 37 H 4.561546 0.000000 38 H 5.181586 5.741742 0.000000 39 H 5.658085 3.920170 3.871182 0.000000 40 H 4.558688 4.480238 2.698595 1.785083 0.000000 41 H 3.034620 3.574919 3.961240 5.048186 4.371485 42 H 5.183273 2.539162 3.762416 2.442813 3.072985 43 H 2.226697 4.056911 3.447364 3.640648 2.341987 44 H 3.652174 2.291972 4.770788 2.644523 2.740416 45 H 6.904393 8.034256 2.358610 5.512177 4.257744 46 H 2.829982 5.874064 4.953843 6.990476 5.783655 41 42 43 44 45 41 H 0.000000 42 H 3.412041 0.000000 43 H 3.048717 3.745015 0.000000 44 H 3.835638 2.802019 2.433389 0.000000 45 H 6.150085 5.984303 5.217791 6.784733 0.000000 46 H 2.586516 5.844913 3.884543 5.625855 6.501858 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.258420 -0.090386 -0.740160 2 15 0 1.145169 -1.973853 -1.313946 3 15 0 5.153512 0.690831 1.345876 4 8 0 2.302638 -1.334000 -0.331481 5 8 0 4.481209 -0.346727 0.300149 6 8 0 -0.135924 -1.662463 -0.412688 7 8 0 2.490096 1.183776 -0.197386 8 8 0 0.977485 -0.895269 -2.497639 9 8 0 6.718383 0.585636 1.058364 10 8 0 5.008869 -0.100985 2.715633 11 8 0 -5.726646 -1.554069 0.356881 12 8 0 -4.181846 -3.394996 1.602764 13 8 0 -2.257557 -1.059067 1.205047 14 8 0 3.660466 -0.099031 -2.161169 15 8 0 1.376768 -3.378599 -1.683258 16 8 0 4.544754 2.043542 1.259264 17 8 0 -3.132680 4.946344 -1.044732 18 7 0 -3.634112 0.814115 0.924151 19 7 0 -1.558390 1.245187 -0.382408 20 7 0 -1.406135 3.441160 -1.292469 21 7 0 -4.583892 2.840895 0.639841 22 6 0 -1.389214 -2.337517 -0.680494 23 6 0 -3.602687 -0.607888 1.219683 24 6 0 -2.179743 -2.377856 0.619144 25 6 0 -4.337313 -1.488635 0.187171 26 6 0 -3.645192 -2.839491 0.418659 27 6 0 -2.779209 1.564556 0.153328 28 6 0 -2.685518 3.840583 -0.799896 29 6 0 -3.366214 2.806732 -0.014983 30 6 0 -0.928493 2.267584 -1.070011 31 6 0 -4.711856 1.662832 1.186174 32 1 0 3.093563 1.833438 0.249427 33 1 0 1.801878 -0.797431 -3.017559 34 1 0 4.897180 0.495546 3.474068 35 1 0 6.997133 1.114010 0.290802 36 1 0 -6.113825 -0.750298 -0.025052 37 1 0 -3.821031 -4.287416 1.718392 38 1 0 -1.063091 0.403394 -0.114005 39 1 0 -1.193327 -3.353919 -1.036873 40 1 0 -1.910675 -1.775500 -1.461758 41 1 0 -4.057522 -0.753903 2.206656 42 1 0 -1.655953 -3.016587 1.337895 43 1 0 -4.068512 -1.131312 -0.818591 44 1 0 -3.764294 -3.515576 -0.438962 45 1 0 0.059682 1.998832 -1.439524 46 1 0 -5.535501 1.330224 1.804091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1731850 0.0703429 0.0587581 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4112.5097326120 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49881080 A.U. after 12 cycles Convg = 0.9683D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006363339 RMS 0.000943641 Step number 29 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 4.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00475 0.00522 0.00679 0.01030 Eigenvalues --- 0.01257 0.01323 0.01463 0.01685 0.02015 Eigenvalues --- 0.02288 0.02300 0.02407 0.02448 0.02608 Eigenvalues --- 0.02668 0.02876 0.02968 0.03189 0.03374 Eigenvalues --- 0.03842 0.04237 0.04379 0.04890 0.05057 Eigenvalues --- 0.05298 0.05344 0.05416 0.05487 0.05509 Eigenvalues --- 0.05613 0.05717 0.05741 0.05921 0.06089 Eigenvalues --- 0.06152 0.07021 0.07378 0.07590 0.08123 Eigenvalues --- 0.09230 0.09794 0.11731 0.12878 0.13510 Eigenvalues --- 0.13783 0.14028 0.14262 0.14962 0.15031 Eigenvalues --- 0.15412 0.15562 0.15636 0.15820 0.15982 Eigenvalues --- 0.16004 0.16018 0.16031 0.16065 0.16199 Eigenvalues --- 0.16440 0.16855 0.17283 0.17371 0.18056 Eigenvalues --- 0.20087 0.20385 0.21276 0.21524 0.21793 Eigenvalues --- 0.22156 0.22546 0.22559 0.23470 0.23700 Eigenvalues --- 0.24134 0.24388 0.24955 0.24983 0.25072 Eigenvalues --- 0.25442 0.25898 0.27293 0.27599 0.28693 Eigenvalues --- 0.32923 0.33912 0.34051 0.34202 0.34258 Eigenvalues --- 0.34314 0.34411 0.35658 0.38210 0.39677 Eigenvalues --- 0.39859 0.41367 0.41659 0.41761 0.44115 Eigenvalues --- 0.45611 0.46703 0.48171 0.50410 0.51103 Eigenvalues --- 0.51407 0.51499 0.54649 0.55365 0.56546 Eigenvalues --- 0.57032 0.59876 0.61512 0.63633 0.64594 Eigenvalues --- 0.68235 0.76966 0.77172 0.77610 0.79669 Eigenvalues --- 0.85801 0.93669 0.94109 0.94529 0.95435 Eigenvalues --- 0.97820 0.98294 0.99695 0.99970 1.00408 Eigenvalues --- 1.01719 1.134671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.59717 -0.59717 Cosine: 0.932 > 0.500 Length: 1.073 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.19729334 RMS(Int)= 0.01148989 Iteration 2 RMS(Cart)= 0.04206939 RMS(Int)= 0.00030385 Iteration 3 RMS(Cart)= 0.00123584 RMS(Int)= 0.00004002 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06294 -0.00099 0.00039 -0.00411 -0.00372 3.05922 R2 3.07228 0.00636 -0.00447 -0.01300 -0.01747 3.05481 R3 2.99294 0.00287 -0.00395 -0.00063 -0.00458 2.98836 R4 2.79078 0.00010 0.00243 0.00637 0.00880 2.79958 R5 3.11340 -0.00129 0.00657 0.02135 0.02792 3.14132 R6 3.01791 0.00536 -0.00316 -0.00307 -0.00624 3.01167 R7 3.04275 -0.00251 0.00088 -0.00423 -0.00335 3.03939 R8 2.77946 0.00034 0.00016 0.00010 0.00026 2.77973 R9 3.05999 0.00259 -0.00121 0.00500 0.00378 3.06378 R10 3.01324 0.00046 -0.00056 0.00009 -0.00047 3.01277 R11 3.00230 0.00202 -0.00244 -0.00353 -0.00598 2.99633 R12 2.80796 0.00176 0.00032 -0.00077 -0.00045 2.80751 R13 2.73727 -0.00062 0.00163 0.00170 0.00333 2.74060 R14 1.87633 0.00151 0.00180 0.00117 0.00297 1.87930 R15 1.85108 0.00111 0.00168 0.00759 0.00926 1.86034 R16 1.83803 0.00069 -0.00017 0.00026 0.00009 1.83812 R17 1.83561 0.00110 -0.00049 0.00019 -0.00030 1.83531 R18 2.64786 0.00070 -0.00051 -0.00015 -0.00066 2.64720 R19 1.83394 -0.00005 0.00004 -0.00016 -0.00012 1.83382 R20 2.67160 0.00011 0.00003 -0.00146 -0.00143 2.67017 R21 1.83213 -0.00001 -0.00000 -0.00001 -0.00001 1.83212 R22 2.68125 -0.00025 -0.00040 -0.00032 -0.00070 2.68055 R23 2.73099 -0.00038 -0.00019 -0.00122 -0.00145 2.72954 R24 2.30097 0.00054 -0.00003 -0.00005 -0.00008 2.30089 R25 2.74526 -0.00091 0.00124 -0.00069 0.00056 2.74581 R26 2.59670 -0.00010 -0.00004 0.00081 0.00078 2.59748 R27 2.63920 -0.00022 -0.00012 0.00015 0.00005 2.63925 R28 2.59065 -0.00008 0.00033 -0.00045 -0.00010 2.59055 R29 2.61498 -0.00113 0.00052 -0.00138 -0.00085 2.61412 R30 1.91411 0.00126 -0.00039 0.00057 0.00018 1.91429 R31 2.69840 0.00161 -0.00095 0.00033 -0.00063 2.69777 R32 2.43101 0.00121 -0.00065 0.00004 -0.00061 2.43040 R33 2.61350 0.00056 -0.00043 0.00016 -0.00029 2.61321 R34 2.46585 0.00022 0.00011 -0.00038 -0.00028 2.46556 R35 2.87563 0.00121 0.00023 0.00106 0.00129 2.87691 R36 2.06875 0.00003 -0.00032 -0.00027 -0.00060 2.06816 R37 2.06850 0.00034 -0.00040 -0.00016 -0.00056 2.06794 R38 2.91623 0.00024 0.00014 0.00014 0.00033 2.91656 R39 2.07208 0.00001 -0.00022 0.00015 -0.00007 2.07201 R40 2.92806 -0.00079 -0.00058 0.00266 0.00204 2.93011 R41 2.06917 0.00018 -0.00035 0.00005 -0.00030 2.06887 R42 2.90147 -0.00021 -0.00009 0.00232 0.00225 2.90372 R43 2.07998 0.00001 0.00001 0.00002 0.00004 2.08002 R44 2.07594 0.00023 -0.00033 0.00020 -0.00012 2.07581 R45 2.61569 -0.00036 0.00049 -0.00016 0.00033 2.61602 R46 2.76978 0.00031 -0.00029 0.00036 0.00006 2.76984 R47 2.05734 0.00023 -0.00005 0.00138 0.00134 2.05867 R48 2.04479 0.00042 -0.00029 0.00017 -0.00012 2.04467 A1 1.73270 0.00189 -0.00246 0.01123 0.00872 1.74142 A2 1.81810 -0.00320 0.00680 -0.00119 0.00553 1.82363 A3 1.98085 -0.00013 -0.00405 -0.00829 -0.01236 1.96848 A4 1.84671 0.00065 0.00024 0.00863 0.00884 1.85555 A5 1.99327 -0.00265 0.00438 -0.00111 0.00330 1.99657 A6 2.05616 0.00320 -0.00429 -0.00595 -0.01026 2.04590 A7 1.72269 0.00021 -0.00109 -0.01028 -0.01138 1.71132 A8 1.82492 -0.00067 -0.00173 -0.00471 -0.00639 1.81852 A9 1.99328 -0.00018 0.00244 -0.00037 0.00203 1.99531 A10 1.77289 -0.00065 0.00221 0.01184 0.01402 1.78691 A11 2.04231 -0.00022 -0.00235 -0.00538 -0.00780 2.03451 A12 2.06188 0.00126 0.00026 0.00700 0.00726 2.06913 A13 1.82218 -0.00105 0.00501 0.00471 0.00972 1.83190 A14 1.77178 0.00042 -0.00165 -0.00781 -0.00946 1.76232 A15 1.95582 0.00099 -0.00191 -0.00199 -0.00392 1.95189 A16 1.78434 0.00015 -0.00078 -0.00064 -0.00141 1.78294 A17 2.03937 -0.00072 -0.00081 0.00185 0.00104 2.04041 A18 2.05632 0.00015 0.00065 0.00308 0.00371 2.06003 A19 2.16748 0.00122 -0.01685 -0.01048 -0.02733 2.14015 A20 2.24526 0.00177 0.00118 0.00557 0.00675 2.25201 A21 2.09309 -0.00127 -0.00211 0.00426 0.00215 2.09524 A22 1.96683 0.00179 -0.00214 0.00550 0.00336 1.97019 A23 1.94922 0.00150 -0.00604 -0.00861 -0.01465 1.93457 A24 1.96895 0.00021 0.00157 0.00592 0.00749 1.97644 A25 1.95796 -0.00002 0.00147 0.00590 0.00737 1.96533 A26 1.88519 -0.00005 0.00025 0.00027 0.00052 1.88571 A27 1.89685 -0.00016 0.00048 0.00057 0.00105 1.89790 A28 1.92347 -0.00024 0.00121 0.00127 0.00213 1.92560 A29 2.25911 -0.00082 -0.00049 0.00295 0.00236 2.26147 A30 2.18141 0.00050 0.00005 0.00175 0.00170 2.18311 A31 1.82706 0.00033 0.00028 -0.00062 -0.00038 1.82668 A32 2.01244 0.00006 -0.00028 0.00039 0.00009 2.01253 A33 2.12410 0.00010 0.00061 0.00251 0.00309 2.12719 A34 2.12129 -0.00014 -0.00165 0.00098 -0.00071 2.12059 A35 2.12727 -0.00062 0.00052 -0.00062 -0.00012 2.12715 A36 1.83618 -0.00003 0.00022 -0.00028 -0.00006 1.83612 A37 1.87962 0.00113 -0.00000 0.00554 0.00554 1.88515 A38 1.91565 -0.00021 0.00026 0.00091 0.00115 1.91680 A39 1.88059 -0.00049 -0.00320 -0.00644 -0.00964 1.87096 A40 1.92450 -0.00009 0.00098 -0.00006 0.00091 1.92541 A41 1.95595 -0.00049 0.00186 -0.00045 0.00142 1.95738 A42 1.90667 0.00015 0.00000 0.00043 0.00042 1.90710 A43 1.90675 -0.00111 0.00040 0.00029 0.00072 1.90747 A44 1.83684 -0.00007 0.00179 -0.00075 0.00093 1.83777 A45 1.93927 0.00057 -0.00141 -0.00065 -0.00203 1.93724 A46 1.99572 0.00084 -0.00086 0.00428 0.00347 1.99918 A47 1.88020 0.00011 -0.00077 -0.00100 -0.00179 1.87841 A48 1.90580 -0.00032 0.00083 -0.00219 -0.00135 1.90445 A49 1.92840 -0.00035 0.00163 0.00184 0.00352 1.93192 A50 1.84773 0.00039 -0.00294 0.00177 -0.00134 1.84639 A51 1.86707 -0.00002 -0.00215 -0.00017 -0.00226 1.86480 A52 1.97004 -0.00023 0.00055 -0.00488 -0.00424 1.96580 A53 1.90453 0.00034 -0.00045 0.00413 0.00364 1.90817 A54 1.94289 -0.00013 0.00320 -0.00255 0.00067 1.94356 A55 2.00163 0.00004 0.00026 -0.00020 0.00012 2.00175 A56 1.96884 0.00017 0.00060 -0.00119 -0.00055 1.96829 A57 1.94763 -0.00001 -0.00065 0.00027 -0.00040 1.94723 A58 1.75857 -0.00017 -0.00028 0.00108 0.00070 1.75927 A59 1.88582 0.00001 0.00048 -0.00044 0.00004 1.88586 A60 1.88946 -0.00006 -0.00039 0.00058 0.00021 1.88967 A61 1.94734 0.00022 -0.00091 -0.00009 -0.00098 1.94636 A62 1.87640 0.00025 -0.00067 0.00224 0.00159 1.87799 A63 1.95077 -0.00007 0.00052 -0.00023 0.00026 1.95104 A64 1.75557 -0.00010 -0.00294 0.00194 -0.00115 1.75441 A65 1.96808 -0.00015 0.00205 -0.00192 0.00019 1.96827 A66 1.95508 -0.00013 0.00155 -0.00158 0.00003 1.95511 A67 2.27316 -0.00048 0.00049 0.00028 0.00075 2.27390 A68 1.86970 -0.00001 -0.00029 0.00008 -0.00019 1.86951 A69 2.14028 0.00048 -0.00015 -0.00041 -0.00058 2.13971 A70 2.11029 0.00021 -0.00014 0.00014 0.00001 2.11029 A71 2.18669 -0.00000 0.00005 0.00010 0.00016 2.18685 A72 1.98617 -0.00021 0.00007 -0.00026 -0.00023 1.98594 A73 1.91557 -0.00005 0.00001 0.00016 0.00016 1.91573 A74 2.27186 0.00008 0.00014 -0.00027 -0.00014 2.27173 A75 2.09575 -0.00004 -0.00015 0.00010 -0.00008 2.09567 A76 2.20302 0.00031 -0.00021 0.00058 0.00037 2.20338 A77 1.98170 -0.00009 -0.00060 0.00145 0.00086 1.98255 A78 2.09846 -0.00023 0.00081 -0.00203 -0.00122 2.09725 A79 1.97623 -0.00024 -0.00024 0.00066 0.00045 1.97668 A80 2.10335 0.00013 0.00033 -0.00106 -0.00074 2.10261 A81 2.20341 0.00010 -0.00009 0.00035 0.00025 2.20366 D1 -2.76165 0.00147 0.04811 0.15827 0.20641 -2.55524 D2 1.61874 0.00100 0.04687 0.14577 0.19263 1.81137 D3 -0.63930 -0.00058 0.04991 0.16001 0.20989 -0.42941 D4 -2.23138 -0.00131 -0.05997 -0.06925 -0.12926 -2.36063 D5 -0.35166 -0.00391 -0.05348 -0.06435 -0.11780 -0.46946 D6 1.93848 -0.00111 -0.05566 -0.06587 -0.12152 1.81696 D7 2.38833 -0.00038 -0.02393 0.00335 -0.02057 2.36776 D8 0.57076 -0.00152 -0.02374 -0.01133 -0.03512 0.53564 D9 -1.68303 -0.00099 -0.02660 -0.01294 -0.03951 -1.72255 D10 -2.05509 -0.00040 -0.07936 -0.11629 -0.19567 -2.25076 D11 -0.23208 -0.00117 -0.07775 -0.10799 -0.18573 -0.41780 D12 2.04757 -0.00018 -0.07704 -0.10288 -0.17991 1.86765 D13 -2.86281 -0.00051 0.02394 0.00889 0.03275 -2.83007 D14 1.55434 0.00028 0.02554 0.01386 0.03941 1.59374 D15 -0.71723 -0.00069 0.02498 -0.00159 0.02345 -0.69378 D16 1.10193 -0.00078 -0.03498 -0.13614 -0.17111 0.93082 D17 2.88716 -0.00093 -0.03592 -0.14469 -0.18068 2.70648 D18 -1.13672 -0.00090 -0.03697 -0.13674 -0.17365 -1.31038 D19 -2.25444 -0.00114 0.07590 0.09368 0.16956 -2.08488 D20 2.17871 -0.00114 0.07583 0.09557 0.17144 2.35015 D21 -0.03114 -0.00215 0.07721 0.09806 0.17524 0.14409 D22 1.41446 -0.00016 -0.01713 -0.08412 -0.10124 1.31323 D23 -3.02806 0.00003 -0.01767 -0.09133 -0.10900 -3.13707 D24 -0.75629 -0.00015 -0.01805 -0.08647 -0.10453 -0.86082 D25 -2.59389 -0.00094 0.00352 -0.03779 -0.03425 -2.62814 D26 1.80968 0.00000 -0.00109 -0.04032 -0.04141 1.76827 D27 -0.45161 0.00072 0.00021 -0.04445 -0.04425 -0.49586 D28 2.68728 0.00015 -0.03327 -0.07725 -0.11051 2.57677 D29 0.59183 -0.00030 -0.03460 -0.08103 -0.11562 0.47620 D30 -1.48271 -0.00008 -0.03286 -0.07828 -0.11116 -1.59386 D31 1.39796 0.00010 -0.00204 0.00127 -0.00074 1.39723 D32 -2.88524 0.00002 -0.00180 0.00171 -0.00013 -2.88537 D33 -0.75356 0.00006 -0.00236 0.00180 -0.00056 -0.75412 D34 -1.32899 0.00012 -0.00604 -0.00302 -0.00913 -1.33812 D35 3.04508 0.00000 -0.00178 -0.00645 -0.00815 3.03693 D36 0.89275 0.00004 -0.00359 -0.00585 -0.00945 0.88330 D37 -2.47817 -0.00062 0.02428 -0.01817 0.00613 -2.47204 D38 -0.32771 -0.00027 0.02453 -0.01334 0.01124 -0.31648 D39 1.73294 -0.00041 0.02584 -0.01672 0.00912 1.74206 D40 2.00771 -0.00011 -0.03015 0.01474 -0.01542 1.99229 D41 -0.13070 0.00012 -0.02992 0.01848 -0.01146 -0.14216 D42 -2.20438 0.00009 -0.03106 0.02062 -0.01045 -2.21482 D43 0.52385 -0.00036 0.00272 -0.01478 -0.01211 0.51174 D44 -1.52909 -0.00003 0.00072 -0.01672 -0.01598 -1.54507 D45 2.63235 -0.00025 0.00079 -0.01600 -0.01521 2.61713 D46 -2.83637 -0.00024 0.00171 0.01345 0.01513 -2.82124 D47 1.39388 0.00009 -0.00029 0.01150 0.01126 1.40514 D48 -0.72787 -0.00013 -0.00022 0.01223 0.01203 -0.71584 D49 -0.19655 0.00001 0.00274 0.02163 0.02437 -0.17219 D50 2.95522 0.00017 -0.00195 0.02850 0.02655 2.98176 D51 3.12978 -0.00013 0.00359 -0.00237 0.00122 3.13101 D52 -0.00163 0.00003 -0.00109 0.00450 0.00341 0.00177 D53 -2.96099 -0.00019 0.00273 -0.02625 -0.02351 -2.98450 D54 0.20033 -0.00001 0.00235 -0.02393 -0.02156 0.17877 D55 0.00656 -0.00023 0.00185 -0.00346 -0.00162 0.00495 D56 -3.11530 -0.00005 0.00147 -0.00114 0.00033 -3.11497 D57 -3.09462 0.00011 -0.00064 0.00608 0.00544 -3.08918 D58 0.03543 -0.00007 0.00468 -0.00171 0.00296 0.03839 D59 -0.18967 0.00017 -0.00705 0.02401 0.01696 -0.17271 D60 2.94038 -0.00001 -0.00174 0.01622 0.01449 2.95486 D61 -0.05611 0.00002 -0.00321 0.00106 -0.00216 -0.05827 D62 3.09027 0.00011 -0.00425 0.00026 -0.00399 3.08629 D63 -2.96147 -0.00007 0.00287 -0.01707 -0.01420 -2.97567 D64 0.18491 0.00002 0.00184 -0.01786 -0.01602 0.16889 D65 -3.11443 -0.00053 0.00792 0.01279 0.02071 -3.09372 D66 0.01784 0.00008 0.00464 0.01075 0.01539 0.03322 D67 0.02895 -0.00003 -0.00161 -0.00620 -0.00780 0.02114 D68 -3.11773 -0.00012 -0.00052 -0.00535 -0.00586 -3.12359 D69 0.00719 -0.00031 0.00100 0.00209 0.00309 0.01028 D70 -3.13669 -0.00010 -0.00192 -0.00388 -0.00581 3.14069 D71 -0.00850 0.00034 -0.00177 0.00088 -0.00089 -0.00939 D72 3.11201 0.00014 -0.00136 -0.00162 -0.00298 3.10903 D73 0.89240 -0.00054 -0.00993 -0.03559 -0.04545 0.84695 D74 2.95752 -0.00043 -0.01220 -0.03527 -0.04753 2.90999 D75 -1.15575 -0.00051 -0.00800 -0.03894 -0.04695 -1.20270 D76 2.98224 -0.00015 -0.00906 -0.03115 -0.04013 2.94211 D77 -1.23582 -0.00004 -0.01132 -0.03083 -0.04221 -1.27803 D78 0.93410 -0.00013 -0.00712 -0.03450 -0.04163 0.89247 D79 -1.17295 -0.00036 -0.00709 -0.03094 -0.03796 -1.21091 D80 0.89217 -0.00025 -0.00935 -0.03063 -0.04004 0.85213 D81 3.06209 -0.00034 -0.00516 -0.03429 -0.03946 3.02263 D82 2.76936 0.00038 -0.00842 0.00161 -0.00683 2.76253 D83 0.64987 0.00027 -0.00910 0.00243 -0.00668 0.64319 D84 -1.32953 0.00040 -0.00871 0.00147 -0.00723 -1.33677 D85 -1.42134 -0.00056 -0.00721 0.00391 -0.00330 -1.42464 D86 2.74237 -0.00067 -0.00788 0.00473 -0.00316 2.73921 D87 0.76296 -0.00053 -0.00750 0.00378 -0.00371 0.75925 D88 0.68628 -0.00008 -0.00817 0.00390 -0.00426 0.68201 D89 -1.43321 -0.00019 -0.00885 0.00473 -0.00411 -1.43732 D90 2.87057 -0.00006 -0.00846 0.00377 -0.00467 2.86591 D91 -1.45655 -0.00019 0.02516 -0.01966 0.00552 -1.45103 D92 0.52908 0.00012 0.02252 -0.01614 0.00636 0.53545 D93 2.61429 -0.00016 0.02355 -0.01773 0.00581 2.62010 D94 2.71497 0.00011 0.02479 -0.02025 0.00455 2.71952 D95 -1.58258 0.00043 0.02215 -0.01673 0.00539 -1.57719 D96 0.50262 0.00015 0.02317 -0.01832 0.00484 0.50746 D97 0.56622 -0.00006 0.02255 -0.02013 0.00240 0.56863 D98 2.55186 0.00025 0.01991 -0.01661 0.00325 2.55511 D99 -1.64612 -0.00003 0.02094 -0.01820 0.00270 -1.64343 D100 -0.79949 0.00014 -0.01124 0.00999 -0.00125 -0.80074 D101 -2.83842 -0.00015 -0.00864 0.00839 -0.00023 -2.83864 D102 1.35019 0.00014 -0.01005 0.01024 0.00020 1.35039 D103 1.34299 0.00016 -0.01080 0.00985 -0.00094 1.34205 D104 -0.69593 -0.00012 -0.00821 0.00825 0.00008 -0.69585 D105 -2.79051 0.00017 -0.00962 0.01009 0.00051 -2.79000 D106 -2.96356 0.00008 -0.01053 0.01003 -0.00051 -2.96408 D107 1.28070 -0.00020 -0.00793 0.00843 0.00051 1.28121 D108 -0.81388 0.00009 -0.00934 0.01028 0.00094 -0.81294 D109 -0.00334 0.00017 0.00011 -0.00425 -0.00415 -0.00749 D110 3.14027 -0.00001 0.00268 0.00103 0.00371 -3.13920 D111 -3.13571 0.00032 -0.00415 0.00197 -0.00218 -3.13789 D112 0.00790 0.00014 -0.00157 0.00725 0.00568 0.01358 D113 -0.04201 0.00030 -0.00335 -0.00681 -0.01016 -0.05217 D114 3.09710 0.00052 -0.00653 -0.01331 -0.01983 3.07726 D115 3.10939 -0.00035 0.00011 -0.00467 -0.00456 3.10483 D116 -0.03469 -0.00012 -0.00307 -0.01117 -0.01424 -0.04893 Item Value Threshold Converged? Maximum Force 0.006363 0.002500 NO RMS Force 0.000944 0.001667 YES Maximum Displacement 1.042388 0.010000 NO RMS Displacement 0.185772 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878446 0.000000 3 P 2.922778 5.531424 0.000000 4 O 1.618868 1.662314 3.932869 0.000000 5 O 1.616538 3.999379 1.621281 2.474398 0.000000 6 O 3.829197 1.593707 6.266744 2.458718 4.913230 7 O 1.581373 3.714496 3.158709 2.530271 2.559331 8 O 2.997576 1.608378 5.917424 2.580952 4.493183 9 O 3.893460 6.483383 1.594290 5.020544 2.550453 10 O 3.923968 6.035349 1.585588 4.401928 2.474132 11 O 9.281729 7.081226 11.484461 8.011492 10.358557 12 O 8.550304 6.212813 10.494586 7.035736 9.314494 13 O 6.051437 4.308192 7.968661 4.747991 6.929930 14 O 1.481473 3.144647 3.846205 2.583247 2.605042 15 O 3.819707 1.470969 6.211391 2.634634 4.603682 16 O 3.199841 5.933795 1.485670 4.387240 2.574399 17 O 8.286704 8.143757 9.937091 8.214705 9.515890 18 N 7.294699 5.953044 9.190919 6.340042 8.350131 19 N 5.156910 4.298227 7.274939 4.537745 6.408659 20 N 6.012466 5.992437 7.857755 6.002754 7.308960 21 N 8.637506 7.727218 10.390492 7.996923 9.756998 22 C 5.230374 2.637771 7.693951 3.838606 6.307953 23 C 7.283561 5.534041 9.225020 6.071491 8.243460 24 C 6.135561 3.842695 8.256762 4.660700 7.015686 25 C 7.888805 5.700344 10.123038 6.612520 8.969580 26 C 7.602878 5.155292 9.801728 6.151788 8.543823 27 C 6.472442 5.474419 8.432086 5.762380 7.641193 28 C 7.271291 6.984292 9.038540 7.081496 8.512924 29 C 7.416564 6.696263 9.245527 6.910012 8.601902 30 C 4.956412 4.730000 7.005363 4.780505 6.288131 31 C 8.535602 7.320714 10.323417 7.673022 9.587967 32 H 2.170904 4.644286 2.628688 3.313885 2.582392 33 H 2.611043 2.163965 5.483437 2.696640 4.092655 34 H 4.641598 6.791014 2.154336 5.138641 3.311329 35 H 3.915551 6.587628 2.170659 5.240218 2.878002 36 H 9.546010 7.475939 11.782663 8.387167 10.701555 37 H 8.654983 6.238390 10.546716 7.081991 9.321521 38 H 4.537451 3.433955 6.718824 3.694830 5.731453 39 H 5.527525 2.701850 8.002404 4.094013 6.516665 40 H 5.597443 3.110751 8.226742 4.408316 6.859105 41 H 8.046400 6.376209 9.766137 6.792838 8.866213 42 H 6.146852 3.953485 8.018621 4.577535 6.796692 43 H 7.510918 5.313069 9.933638 6.352163 8.735637 44 H 7.883636 5.218795 10.247795 6.441248 8.886029 45 H 4.013253 4.126226 6.168317 4.059201 5.412745 46 H 9.413229 8.063176 11.142918 8.449895 10.401294 6 7 8 9 10 6 O 0.000000 7 O 4.126599 0.000000 8 O 2.495215 3.554898 0.000000 9 O 7.461650 4.428801 6.792081 0.000000 10 O 6.570707 4.179225 6.766731 2.473934 0.000000 11 O 5.617187 9.041863 7.408719 12.863996 11.541147 12 O 4.850108 8.643342 7.095986 11.792209 10.276016 13 O 2.723200 5.822357 5.012760 9.385601 7.944951 14 O 4.429467 2.615109 2.727956 4.339766 5.051718 15 O 2.607819 4.965074 2.648065 6.929997 6.576469 16 O 6.474688 2.698252 6.034680 2.625401 2.633509 17 O 7.205286 7.032409 7.448419 11.312842 10.595255 18 N 4.437629 6.621529 6.117197 10.685465 9.338246 19 N 3.161210 4.387118 4.080726 8.690873 7.750681 20 N 5.254370 4.829181 5.257397 9.196171 8.612517 21 N 6.352876 7.653263 7.546608 11.900891 10.673718 22 C 1.450261 5.539005 3.351931 8.856972 7.925584 23 C 3.944872 6.896688 6.009194 10.676312 9.230222 24 C 2.405478 6.264475 4.728227 9.538423 8.239438 25 C 4.219616 7.699488 6.074945 11.482966 10.219427 26 C 3.792704 7.700757 5.856961 11.075206 9.783133 27 C 4.141473 5.646511 5.357424 9.902540 8.776036 28 C 6.000221 6.093336 6.385166 10.443305 9.651108 29 C 5.457869 6.395076 6.378732 10.718638 9.662129 30 C 3.984627 3.934226 4.120189 8.359233 7.711721 31 C 5.824620 7.724244 7.378574 11.845608 10.465282 32 H 5.060169 0.994484 4.514218 3.909257 3.748902 33 H 3.340476 3.352278 0.984447 6.189121 6.494458 34 H 7.182206 4.615023 7.483399 3.007718 0.971204 35 H 7.664484 4.446827 6.678561 0.972689 3.364122 36 H 6.022235 9.181579 7.618496 13.182281 11.926031 37 H 5.028739 8.909264 7.262379 11.771328 10.260139 38 H 2.202669 4.004587 3.510785 8.120807 7.109175 39 H 2.092267 6.107501 3.563441 9.029300 8.209293 40 H 2.058945 5.758421 3.288932 9.388032 8.615494 41 H 4.786632 7.642711 6.991034 11.246191 9.612285 42 H 2.718069 6.421205 5.136131 9.262669 7.820254 43 H 3.947882 7.314838 5.423118 11.248949 10.199558 44 H 4.076041 8.131710 5.834569 11.428659 10.310257 45 H 3.734406 3.025285 3.372007 7.441687 7.016561 46 H 6.513881 8.660583 8.242349 12.677113 11.174793 11 12 13 14 15 11 O 0.000000 12 O 2.709387 0.000000 13 O 3.604368 3.046966 0.000000 14 O 9.858779 9.261729 6.926074 0.000000 15 O 7.593620 6.370719 5.110005 3.840190 0.000000 16 O 11.395832 10.726414 7.960073 4.121131 6.884165 17 O 7.168100 8.826478 6.471966 8.784103 9.521192 18 N 3.215825 4.302102 2.342035 8.096852 6.995907 19 N 5.086607 5.690935 2.887521 5.835100 5.623067 20 N 6.836744 7.935732 5.216431 6.486005 7.412229 21 N 4.577327 6.335302 4.574724 9.371369 8.912314 22 C 4.521599 3.757609 2.440886 5.667756 3.103968 23 C 2.480057 2.874443 1.418484 8.096222 6.337320 24 C 3.651024 2.451116 1.444410 6.829004 4.272792 25 C 1.400840 2.381321 2.355678 8.478270 6.279598 26 C 2.447436 1.412992 2.389432 8.185628 5.421231 27 C 4.311193 5.359697 2.875096 7.201155 6.699291 28 C 6.330528 7.781324 5.310807 7.824942 8.355430 29 C 5.000346 6.472138 4.201792 8.095116 7.972997 30 C 6.318231 7.061724 4.244601 5.493969 6.153283 31 C 3.489428 5.111946 3.664071 9.332985 8.378857 32 H 9.873850 9.459161 6.596968 3.152766 5.824019 33 H 8.388718 8.037594 5.903788 1.922008 2.998079 34 H 11.909781 10.703988 8.309274 5.819787 7.421944 35 H 13.119559 12.186518 9.726483 4.058271 7.058827 36 H 0.970416 3.659840 4.060216 10.085983 8.108414 37 H 3.599443 0.969515 3.623040 9.339995 6.181118 38 H 5.075603 5.198303 2.307682 5.291669 4.726090 39 H 5.093049 4.000569 3.379240 5.806843 2.609250 40 H 4.214328 4.127054 2.805021 5.871279 3.716245 41 H 2.614261 2.716686 2.080588 8.960592 7.101293 42 H 4.437178 2.568568 2.049736 6.939247 4.162399 43 H 2.075457 3.317946 2.721168 7.948874 5.969241 44 H 2.886832 2.086941 3.318152 8.287081 5.273211 45 H 7.042486 7.509990 4.662072 4.458315 5.575318 46 H 3.241304 4.927803 4.098340 10.246796 9.019089 16 17 18 19 20 16 O 0.000000 17 O 8.952695 0.000000 18 N 8.817781 4.604837 0.000000 19 N 6.809938 4.075091 2.491045 0.000000 20 N 6.987661 2.303564 4.096357 2.381481 0.000000 21 N 9.725817 3.062235 2.256499 3.569861 3.766602 22 C 7.922840 7.498313 4.181232 3.594485 5.815395 23 C 9.083861 6.019259 1.453022 3.192863 5.249982 24 C 8.463187 7.573476 3.519911 3.808454 6.176032 25 C 10.070196 6.683589 2.521195 3.949395 5.946782 26 C 9.974939 7.955725 3.691202 4.662491 6.901424 27 C 7.921907 3.604912 1.374526 1.370861 2.738039 28 C 8.166517 1.217581 3.610313 2.859626 1.427600 29 C 8.547348 2.386061 2.219385 2.416676 2.423693 30 C 6.321818 3.468216 3.662024 1.383335 1.286112 31 C 9.828372 4.272043 1.396631 3.546839 4.497576 32 H 1.813111 7.403958 7.307818 5.133539 5.312605 33 H 5.625534 7.937642 6.982329 4.810876 5.693243 34 H 2.741419 10.648642 9.558531 8.057709 8.787841 35 H 2.834650 11.269881 10.931977 8.800893 9.135692 36 H 11.579045 6.547529 3.087916 5.000905 6.465932 37 H 10.909831 9.675771 5.172061 6.340737 8.649584 38 H 6.442952 5.079347 2.805736 1.013000 3.276302 39 H 8.400419 8.532859 5.214880 4.653865 6.809824 40 H 8.308530 6.884289 3.932352 3.267189 5.298533 41 H 9.649977 6.622511 2.068403 4.116199 6.067338 42 H 8.381188 8.437743 4.331234 4.591176 6.970300 43 H 9.823745 6.183544 2.650647 3.498963 5.347641 44 H 10.486615 8.531554 4.543831 5.255793 7.421154 45 H 5.517426 4.362103 4.543701 2.075254 2.061283 46 H 10.705666 5.192862 2.157289 4.539336 5.575647 21 22 23 24 25 21 N 0.000000 22 C 6.224687 0.000000 23 C 3.634804 3.387305 0.000000 24 C 5.749155 1.522397 2.349897 0.000000 25 C 4.379452 3.182073 1.543378 2.373881 0.000000 26 C 5.776631 2.557068 2.373133 1.550545 1.536583 27 C 2.263470 4.220725 2.558373 4.014657 3.440451 28 C 2.583615 6.315506 4.973991 6.401225 5.689413 29 C 1.382853 5.550998 3.641662 5.359021 4.429822 30 C 4.075290 4.645775 4.547819 5.098947 5.242785 31 C 1.304719 5.520290 2.528760 4.803851 3.337652 32 H 8.199112 6.483270 7.650806 7.123998 8.550806 33 H 8.310399 4.294595 6.935215 5.652147 7.053186 34 H 10.768079 8.534995 9.531090 8.738824 10.624369 35 H 12.064780 9.056960 10.988238 9.861061 11.730827 36 H 3.994075 5.019871 2.806272 4.306516 1.935500 37 H 7.262835 3.937019 3.724733 2.751695 3.233440 38 H 4.350675 2.796243 3.041667 3.073267 3.787720 39 H 7.270519 1.094422 4.299860 2.161600 3.872046 40 H 5.758604 1.094308 3.384265 2.184357 2.934693 41 H 3.951579 4.237999 1.096463 2.950529 2.166255 42 H 6.585600 2.149344 3.102170 1.094801 3.295456 43 H 4.286884 2.933427 2.155548 2.681915 1.100697 44 H 6.519148 2.659760 3.352773 2.220233 2.198499 45 H 5.157088 4.637547 5.225896 5.329785 5.858992 46 H 2.131414 6.061528 2.798581 5.140681 3.467842 26 27 28 29 30 26 C 0.000000 27 C 4.504687 0.000000 28 C 6.875440 2.469478 0.000000 29 C 5.685440 1.384338 1.465734 0.000000 30 C 5.984975 2.326860 2.373042 2.709712 0.000000 31 C 4.698940 2.193550 3.576469 2.135600 4.445697 32 H 8.577460 6.317732 6.556773 6.954816 4.579364 33 H 6.821591 6.137357 6.932701 7.081216 4.633701 34 H 10.269185 9.000220 9.762687 9.798883 7.981593 35 H 11.376546 10.060600 10.443408 10.826018 8.348972 36 H 3.265039 4.082382 5.820011 4.529413 6.115554 37 H 1.953669 6.153879 8.597114 7.328939 7.695176 38 H 4.170063 2.090988 3.863505 3.332096 2.098616 39 H 2.915318 5.304744 7.360742 6.621671 5.626584 40 H 2.752208 3.840447 5.752248 5.056844 4.231851 41 H 2.780821 3.348201 5.654742 4.248628 5.442609 42 H 2.199827 4.859984 7.251588 6.215525 5.844256 43 H 2.152457 3.159895 5.193995 4.109610 4.660531 44 H 1.098474 5.219696 7.468962 6.370638 6.489676 45 H 6.381779 3.284669 3.366724 3.797225 1.089402 46 H 4.788580 3.221186 4.604632 3.192617 5.509534 31 32 33 34 35 31 C 0.000000 32 H 8.337468 0.000000 33 H 8.222113 4.218880 0.000000 34 H 10.603598 4.048550 7.242174 0.000000 35 H 12.083122 3.934691 5.971343 3.874881 0.000000 36 H 3.061131 9.996667 8.582817 12.265060 13.392706 37 H 6.050379 9.726787 8.169511 10.733057 12.192371 38 H 4.075979 4.825996 4.292543 7.488715 8.286675 39 H 6.527231 7.055481 4.425274 8.898832 9.222762 40 H 5.178199 6.727519 4.270604 9.207894 9.495980 41 H 2.700432 8.333011 7.903109 9.847785 11.630747 42 H 5.592761 7.225030 5.980969 8.328261 9.671952 43 H 3.509510 8.204608 6.395980 10.645404 11.408487 44 H 5.520022 9.056311 6.788419 10.870649 11.675546 45 H 5.456965 3.722155 3.730026 7.354613 7.371320 46 H 1.081993 9.270886 9.118493 11.296030 12.962314 36 37 38 39 40 36 H 0.000000 37 H 4.561671 0.000000 38 H 5.180161 5.736596 0.000000 39 H 5.678399 3.934459 3.841519 0.000000 40 H 4.543199 4.463468 2.717674 1.784853 0.000000 41 H 3.030796 3.583429 3.964550 5.056429 4.375944 42 H 5.185273 2.546189 3.750934 2.432957 3.074378 43 H 2.226598 4.057871 3.440104 3.659033 2.327633 44 H 3.652913 2.289324 4.758468 2.671437 2.709943 45 H 6.928185 8.039943 2.357700 5.506473 4.314345 46 H 2.838598 5.883406 4.956673 6.999665 5.787452 41 42 43 44 45 41 H 0.000000 42 H 3.419694 0.000000 43 H 3.047701 3.746052 0.000000 44 H 3.837995 2.802399 2.434414 0.000000 45 H 6.148427 5.975088 5.242628 6.801450 0.000000 46 H 2.583261 5.848323 3.887285 5.631733 6.502049 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.298362 -0.069912 -0.670554 2 15 0 1.123236 -1.877248 -1.207039 3 15 0 5.408871 0.636832 1.223885 4 8 0 2.180058 -1.126376 -0.166556 5 8 0 4.477577 -0.393073 0.386903 6 8 0 -0.228672 -1.541709 -0.432660 7 8 0 2.716250 1.344335 -0.268319 8 8 0 1.048991 -0.889700 -2.474366 9 8 0 6.899441 0.314751 0.758884 10 8 0 5.360700 -0.017540 2.667341 11 8 0 -5.804919 -1.637123 0.237531 12 8 0 -4.245630 -3.469192 1.483693 13 8 0 -2.371325 -1.085548 1.184984 14 8 0 3.677133 -0.268336 -2.088976 15 8 0 1.411673 -3.300595 -1.440782 16 8 0 4.947952 2.041686 1.078443 17 8 0 -3.274785 4.970440 -0.911466 18 7 0 -3.775476 0.767372 0.901833 19 7 0 -1.669798 1.270048 -0.330537 20 7 0 -1.514014 3.503282 -1.142850 21 7 0 -4.740022 2.793811 0.667348 22 6 0 -1.434463 -2.295910 -0.716393 23 6 0 -3.724376 -0.660000 1.168795 24 6 0 -2.246764 -2.385627 0.568056 25 6 0 -4.414232 -1.536804 0.102339 26 6 0 -3.696822 -2.877451 0.323865 27 6 0 -2.908201 1.555444 0.183433 28 6 0 -2.815094 3.866738 -0.681188 29 6 0 -3.503347 2.798022 0.048559 30 6 0 -1.031055 2.326148 -0.955258 31 6 0 -4.869863 1.594432 1.164261 32 1 0 3.397688 1.940046 0.143711 33 1 0 1.950172 -0.692649 -2.818140 34 1 0 5.455926 0.637860 3.377707 35 1 0 7.107364 0.656888 -0.127589 36 1 0 -6.201993 -0.834929 -0.137336 37 1 0 -3.872863 -4.358319 1.585952 38 1 0 -1.175796 0.417886 -0.093997 39 1 0 -1.171130 -3.297516 -1.070231 40 1 0 -1.970869 -1.762916 -1.507403 41 1 0 -4.202383 -0.833385 2.140226 42 1 0 -1.723210 -3.027607 1.283837 43 1 0 -4.130742 -1.153536 -0.889766 44 1 0 -3.780227 -3.538434 -0.549514 45 1 0 -0.028065 2.083902 -1.304721 46 1 0 -5.705983 1.229921 1.746279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1790499 0.0669756 0.0558907 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4089.3687545296 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49908327 A.U. after 13 cycles Convg = 0.7372D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009105926 RMS 0.001357252 Step number 30 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.75D-01 RLast= 7.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00221 0.00504 0.00508 0.00677 0.01031 Eigenvalues --- 0.01276 0.01323 0.01474 0.01727 0.02009 Eigenvalues --- 0.02289 0.02300 0.02407 0.02445 0.02607 Eigenvalues --- 0.02667 0.02876 0.02968 0.03198 0.03372 Eigenvalues --- 0.03844 0.04243 0.04382 0.04898 0.05013 Eigenvalues --- 0.05291 0.05354 0.05417 0.05493 0.05510 Eigenvalues --- 0.05619 0.05706 0.05820 0.05952 0.06080 Eigenvalues --- 0.06305 0.07095 0.07409 0.07560 0.08126 Eigenvalues --- 0.09169 0.09779 0.11777 0.12850 0.13494 Eigenvalues --- 0.13777 0.14015 0.14370 0.14977 0.15155 Eigenvalues --- 0.15440 0.15579 0.15656 0.15898 0.15977 Eigenvalues --- 0.16004 0.16019 0.16032 0.16086 0.16188 Eigenvalues --- 0.16441 0.17047 0.17234 0.17412 0.18048 Eigenvalues --- 0.20127 0.20335 0.21194 0.21522 0.21888 Eigenvalues --- 0.22198 0.22552 0.22902 0.23614 0.23692 Eigenvalues --- 0.24156 0.24395 0.24975 0.24996 0.25080 Eigenvalues --- 0.25460 0.26994 0.27279 0.27674 0.29193 Eigenvalues --- 0.31307 0.33913 0.34041 0.34230 0.34267 Eigenvalues --- 0.34288 0.34382 0.36535 0.38432 0.39611 Eigenvalues --- 0.40264 0.41352 0.41692 0.43838 0.44267 Eigenvalues --- 0.44804 0.46051 0.48074 0.50249 0.51101 Eigenvalues --- 0.51382 0.51499 0.54557 0.55368 0.56502 Eigenvalues --- 0.56839 0.59839 0.61457 0.63277 0.64356 Eigenvalues --- 0.67629 0.76964 0.77214 0.77639 0.79674 Eigenvalues --- 0.85438 0.94005 0.94144 0.94535 0.95407 Eigenvalues --- 0.97798 0.98315 0.99433 0.99959 1.00129 Eigenvalues --- 1.01627 1.041231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.75327 -0.71799 0.21533 0.74939 Cosine: 0.944 > 0.710 Length: 1.818 GDIIS step was calculated using 4 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.12803825 RMS(Int)= 0.00397482 Iteration 2 RMS(Cart)= 0.01423847 RMS(Int)= 0.00004706 Iteration 3 RMS(Cart)= 0.00009926 RMS(Int)= 0.00002510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05922 -0.00204 0.00176 -0.00042 0.00134 3.06056 R2 3.05481 0.00794 0.01766 0.00137 0.01903 3.07384 R3 2.98836 0.00317 0.00680 0.00152 0.00832 2.99669 R4 2.79958 -0.00016 -0.00757 0.00169 -0.00588 2.79370 R5 3.14132 -0.00179 -0.02434 0.00886 -0.01548 3.12584 R6 3.01167 0.00832 0.00898 0.00350 0.01248 3.02415 R7 3.03939 -0.00451 -0.00015 -0.00359 -0.00374 3.03565 R8 2.77973 0.00048 -0.00030 0.00026 -0.00004 2.77968 R9 3.06378 0.00169 -0.00111 0.00273 0.00163 3.06540 R10 3.01277 0.00080 0.00026 0.00008 0.00034 3.01311 R11 2.99633 0.00314 0.00631 0.00137 0.00768 3.00401 R12 2.80751 0.00134 0.00074 0.00133 0.00207 2.80958 R13 2.74060 -0.00113 -0.00365 -0.00064 -0.00429 2.73631 R14 1.87930 -0.00024 -0.00226 0.00230 0.00004 1.87934 R15 1.86034 0.00261 -0.00668 0.00365 -0.00303 1.85730 R16 1.83812 0.00073 0.00021 0.00046 0.00067 1.83879 R17 1.83531 0.00116 0.00078 0.00047 0.00125 1.83656 R18 2.64720 0.00098 0.00137 -0.00008 0.00128 2.64849 R19 1.83382 -0.00004 0.00001 -0.00020 -0.00019 1.83363 R20 2.67017 0.00040 0.00097 -0.00081 0.00017 2.67034 R21 1.83212 -0.00006 0.00006 -0.00004 0.00002 1.83214 R22 2.68055 -0.00015 0.00074 -0.00070 0.00001 2.68056 R23 2.72954 -0.00024 0.00080 -0.00232 -0.00151 2.72803 R24 2.30089 0.00066 0.00031 -0.00033 -0.00003 2.30087 R25 2.74581 -0.00104 -0.00088 -0.00287 -0.00375 2.74206 R26 2.59748 -0.00047 -0.00030 0.00127 0.00096 2.59844 R27 2.63925 -0.00031 -0.00015 -0.00008 -0.00025 2.63901 R28 2.59055 -0.00027 -0.00035 -0.00030 -0.00065 2.58990 R29 2.61412 -0.00127 -0.00038 -0.00287 -0.00324 2.61089 R30 1.91429 0.00149 0.00072 0.00072 0.00145 1.91574 R31 2.69777 0.00183 0.00136 0.00195 0.00331 2.70108 R32 2.43040 0.00141 0.00151 0.00020 0.00171 2.43211 R33 2.61321 0.00062 0.00056 0.00065 0.00124 2.61445 R34 2.46556 0.00029 0.00015 -0.00034 -0.00018 2.46538 R35 2.87691 0.00123 0.00061 0.00126 0.00187 2.87878 R36 2.06816 0.00002 0.00059 -0.00047 0.00012 2.06828 R37 2.06794 0.00039 0.00081 0.00066 0.00147 2.06941 R38 2.91656 0.00008 0.00008 0.00021 0.00026 2.91682 R39 2.07201 0.00006 0.00008 0.00050 0.00057 2.07259 R40 2.93011 -0.00113 -0.00273 0.00266 -0.00004 2.93006 R41 2.06887 0.00017 0.00063 -0.00005 0.00058 2.06945 R42 2.90372 -0.00062 -0.00137 0.00031 -0.00105 2.90267 R43 2.08002 0.00000 -0.00027 0.00023 -0.00004 2.07997 R44 2.07581 0.00029 0.00073 0.00000 0.00073 2.07655 R45 2.61602 -0.00043 -0.00050 -0.00031 -0.00081 2.61521 R46 2.76984 0.00031 0.00029 0.00003 0.00031 2.77015 R47 2.05867 0.00018 -0.00097 0.00122 0.00026 2.05893 R48 2.04467 0.00049 0.00043 0.00015 0.00058 2.04525 A1 1.74142 0.00346 -0.00181 0.00234 0.00057 1.74199 A2 1.82363 -0.00310 -0.01066 -0.00443 -0.01503 1.80860 A3 1.96848 0.00134 0.01003 0.00765 0.01771 1.98619 A4 1.85555 -0.00276 -0.00625 -0.00108 -0.00730 1.84824 A5 1.99657 -0.00215 -0.00645 -0.00619 -0.01268 1.98390 A6 2.04590 0.00307 0.01206 0.00170 0.01375 2.05965 A7 1.71132 -0.00195 0.00597 -0.00721 -0.00120 1.71011 A8 1.81852 0.00275 0.00491 0.01014 0.01499 1.83351 A9 1.99531 -0.00018 -0.00231 0.00076 -0.00152 1.99379 A10 1.78691 -0.00016 -0.00979 0.00001 -0.00976 1.77715 A11 2.03451 -0.00001 0.00645 -0.00643 0.00008 2.03458 A12 2.06913 -0.00046 -0.00412 0.00234 -0.00183 2.06730 A13 1.83190 -0.00088 -0.00953 -0.00125 -0.01078 1.82112 A14 1.76232 0.00083 0.00781 0.00075 0.00857 1.77089 A15 1.95189 -0.00082 0.00342 -0.00035 0.00308 1.95497 A16 1.78294 0.00011 0.00240 0.00087 0.00325 1.78618 A17 2.04041 0.00020 -0.00000 0.00064 0.00064 2.04104 A18 2.06003 0.00055 -0.00400 -0.00067 -0.00464 2.05538 A19 2.14015 0.00911 0.03013 0.02517 0.05530 2.19544 A20 2.25201 -0.00510 -0.01148 -0.00712 -0.01859 2.23341 A21 2.09524 -0.00004 -0.00311 -0.00702 -0.01013 2.08511 A22 1.97019 0.00098 0.00066 -0.00454 -0.00388 1.96631 A23 1.93457 0.00124 0.01480 0.00030 0.01510 1.94967 A24 1.97644 0.00026 -0.00613 0.00129 -0.00484 1.97160 A25 1.96533 -0.00037 -0.00692 -0.00019 -0.00711 1.95822 A26 1.88571 -0.00009 -0.00087 0.00097 0.00010 1.88581 A27 1.89790 -0.00029 -0.00122 0.00042 -0.00080 1.89710 A28 1.92560 -0.00050 -0.00219 -0.00062 -0.00289 1.92271 A29 2.26147 -0.00100 -0.00077 -0.00153 -0.00215 2.25932 A30 2.18311 0.00051 -0.00195 0.00252 0.00071 2.18382 A31 1.82668 0.00050 -0.00009 0.00055 0.00052 1.82720 A32 2.01253 0.00004 0.00067 -0.00037 0.00025 2.01277 A33 2.12719 0.00005 -0.00140 0.00293 0.00145 2.12864 A34 2.12059 -0.00007 0.00133 0.00096 0.00220 2.12279 A35 2.12715 -0.00081 -0.00086 -0.00118 -0.00201 2.12514 A36 1.83612 -0.00007 -0.00041 0.00060 0.00019 1.83631 A37 1.88515 0.00091 -0.00396 0.00624 0.00229 1.88745 A38 1.91680 -0.00021 -0.00035 0.00094 0.00062 1.91742 A39 1.87096 -0.00018 0.00766 -0.00210 0.00557 1.87652 A40 1.92541 -0.00007 -0.00083 0.00051 -0.00031 1.92510 A41 1.95738 -0.00065 -0.00214 -0.00423 -0.00639 1.95098 A42 1.90710 0.00020 -0.00021 -0.00128 -0.00149 1.90560 A43 1.90747 -0.00114 -0.00042 -0.00649 -0.00686 1.90061 A44 1.83777 -0.00001 -0.00219 -0.00253 -0.00478 1.83299 A45 1.93724 0.00062 0.00299 0.00279 0.00579 1.94303 A46 1.99918 0.00056 -0.00078 0.00301 0.00222 2.00141 A47 1.87841 0.00028 0.00081 0.00345 0.00424 1.88266 A48 1.90445 -0.00028 -0.00028 -0.00025 -0.00052 1.90393 A49 1.93192 -0.00067 -0.00357 -0.00376 -0.00731 1.92461 A50 1.84639 0.00046 0.00353 0.00065 0.00417 1.85055 A51 1.86480 0.00011 0.00273 0.00207 0.00481 1.86961 A52 1.96580 0.00002 0.00187 -0.00302 -0.00116 1.96463 A53 1.90817 0.00027 -0.00177 0.00548 0.00372 1.91189 A54 1.94356 -0.00019 -0.00264 -0.00146 -0.00410 1.93946 A55 2.00175 0.00006 -0.00072 0.00083 0.00012 2.00187 A56 1.96829 0.00016 -0.00013 0.00009 -0.00002 1.96827 A57 1.94723 -0.00001 0.00020 0.00148 0.00167 1.94891 A58 1.75927 -0.00018 -0.00019 -0.00238 -0.00260 1.75667 A59 1.88586 0.00003 -0.00036 0.00028 -0.00008 1.88578 A60 1.88967 -0.00009 0.00126 -0.00070 0.00055 1.89022 A61 1.94636 0.00036 0.00113 0.00299 0.00411 1.95047 A62 1.87799 0.00012 -0.00002 -0.00012 -0.00013 1.87786 A63 1.95104 -0.00002 -0.00086 0.00069 -0.00017 1.95087 A64 1.75441 0.00002 0.00337 -0.00222 0.00115 1.75556 A65 1.96827 -0.00022 -0.00184 -0.00136 -0.00320 1.96506 A66 1.95511 -0.00024 -0.00133 -0.00019 -0.00153 1.95358 A67 2.27390 -0.00059 -0.00046 0.00019 -0.00026 2.27364 A68 1.86951 0.00001 0.00026 -0.00056 -0.00034 1.86917 A69 2.13971 0.00058 0.00015 0.00036 0.00053 2.14024 A70 2.11029 0.00022 0.00014 -0.00016 0.00000 2.11029 A71 2.18685 0.00002 -0.00042 0.00068 0.00028 2.18713 A72 1.98594 -0.00022 0.00033 -0.00059 -0.00025 1.98569 A73 1.91573 -0.00008 0.00004 -0.00003 0.00003 1.91576 A74 2.27173 0.00011 -0.00026 -0.00026 -0.00050 2.27123 A75 2.09567 -0.00003 0.00022 0.00028 0.00052 2.09619 A76 2.20338 0.00043 0.00001 0.00187 0.00190 2.20528 A77 1.98255 -0.00015 0.00047 -0.00010 0.00035 1.98290 A78 2.09725 -0.00028 -0.00048 -0.00177 -0.00227 2.09498 A79 1.97668 -0.00036 0.00024 -0.00058 -0.00038 1.97630 A80 2.10261 0.00026 0.00022 -0.00014 0.00010 2.10272 A81 2.20366 0.00011 -0.00049 0.00083 0.00035 2.20402 D1 -2.55524 0.00067 -0.15599 0.06860 -0.08744 -2.64268 D2 1.81137 0.00331 -0.14598 0.07019 -0.07576 1.73561 D3 -0.42941 0.00083 -0.16011 0.06625 -0.09383 -0.52324 D4 -2.36063 0.00028 0.11029 -0.04260 0.06770 -2.29293 D5 -0.46946 -0.00258 0.09658 -0.04682 0.04972 -0.41974 D6 1.81696 -0.00249 0.10248 -0.05030 0.05221 1.86917 D7 2.36776 -0.00068 0.03098 -0.01071 0.02025 2.38801 D8 0.53564 -0.00237 0.03879 -0.01126 0.02755 0.56320 D9 -1.72255 0.00064 0.04384 -0.00308 0.04074 -1.68181 D10 -2.25076 0.00072 0.18341 -0.06130 0.12215 -2.12861 D11 -0.41780 0.00056 0.17599 -0.06127 0.11469 -0.30312 D12 1.86765 0.00207 0.17289 -0.04935 0.12354 1.99120 D13 -2.83007 0.00116 -0.02784 0.02434 -0.00341 -2.83347 D14 1.59374 -0.00116 -0.03236 0.01569 -0.01667 1.57708 D15 -0.69378 -0.00040 -0.02318 0.01723 -0.00604 -0.69982 D16 0.93082 0.00194 0.15221 -0.02170 0.13054 1.06136 D17 2.70648 0.00057 0.15685 -0.02659 0.13031 2.83679 D18 -1.31038 0.00008 0.15411 -0.03357 0.12048 -1.18990 D19 -2.08488 -0.00106 -0.17125 0.04941 -0.12183 -2.20671 D20 2.35015 -0.00121 -0.17363 0.04858 -0.12509 2.22506 D21 0.14409 -0.00196 -0.17581 0.04909 -0.12670 0.01739 D22 1.31323 -0.00053 0.09112 -0.02022 0.07088 1.38411 D23 -3.13707 0.00014 0.09746 -0.01949 0.07797 -3.05909 D24 -0.86082 0.00111 0.09419 -0.01918 0.07502 -0.78580 D25 -2.62814 -0.00007 0.02984 -0.00477 0.02506 -2.60308 D26 1.76827 0.00059 0.03698 -0.00390 0.03309 1.80136 D27 -0.49586 -0.00017 0.03778 -0.00502 0.03276 -0.46309 D28 2.57677 0.00041 0.09736 -0.04269 0.05465 2.63142 D29 0.47620 0.00007 0.10093 -0.04766 0.05327 0.52947 D30 -1.59386 0.00005 0.09689 -0.04544 0.05147 -1.54239 D31 1.39723 0.00012 0.00732 0.00917 0.01650 1.41373 D32 -2.88537 0.00004 0.00649 0.00672 0.01321 -2.87216 D33 -0.75412 0.00004 0.00820 0.00696 0.01516 -0.73896 D34 -1.33812 0.00017 0.01307 0.00227 0.01533 -1.32278 D35 3.03693 -0.00009 0.00857 0.00352 0.01209 3.04901 D36 0.88330 0.00015 0.01081 0.00339 0.01420 0.89751 D37 -2.47204 -0.00040 -0.02282 -0.01425 -0.03711 -2.50915 D38 -0.31648 -0.00037 -0.02530 -0.01580 -0.04109 -0.35756 D39 1.74206 -0.00040 -0.02538 -0.01612 -0.04152 1.70054 D40 1.99229 0.00017 0.03236 0.00627 0.03864 2.03093 D41 -0.14216 0.00024 0.02996 0.01169 0.04164 -0.10051 D42 -2.21482 0.00018 0.02987 0.01203 0.04191 -2.17291 D43 0.51174 -0.00051 0.00416 -0.00388 0.00029 0.51203 D44 -1.54507 -0.00005 0.00773 0.00197 0.00974 -1.53533 D45 2.61713 -0.00025 0.00801 -0.00220 0.00582 2.62295 D46 -2.82124 -0.00035 -0.01526 0.00849 -0.00679 -2.82803 D47 1.40514 0.00011 -0.01169 0.01434 0.00266 1.40779 D48 -0.71584 -0.00010 -0.01141 0.01017 -0.00126 -0.71710 D49 -0.17219 -0.00012 -0.01977 0.00968 -0.01007 -0.18225 D50 2.98176 -0.00004 -0.01562 0.01068 -0.00492 2.97684 D51 3.13101 -0.00028 -0.00317 -0.00099 -0.00417 3.12684 D52 0.00177 -0.00020 0.00097 0.00001 0.00098 0.00275 D53 -2.98450 -0.00003 0.01202 -0.00873 0.00330 -2.98120 D54 0.17877 0.00002 0.01365 -0.01414 -0.00049 0.17828 D55 0.00495 -0.00005 -0.00345 0.00084 -0.00260 0.00234 D56 -3.11497 -0.00001 -0.00182 -0.00457 -0.00639 -3.12136 D57 -3.08918 0.00004 -0.00279 -0.00445 -0.00724 -3.09642 D58 0.03839 -0.00006 -0.00749 -0.00559 -0.01309 0.02531 D59 -0.17271 0.00009 0.00014 0.01268 0.01283 -0.15988 D60 2.95486 -0.00001 -0.00456 0.01154 0.00698 2.96184 D61 -0.05827 -0.00000 0.00576 0.00607 0.01183 -0.04644 D62 3.08629 0.00009 0.00765 0.00821 0.01586 3.10215 D63 -2.97567 -0.00007 0.00322 -0.01127 -0.00806 -2.98373 D64 0.16889 0.00002 0.00511 -0.00913 -0.00402 0.16486 D65 -3.09372 -0.00084 -0.02296 0.00239 -0.02057 -3.11429 D66 0.03322 0.00010 -0.01555 -0.00257 -0.01812 0.01510 D67 0.02114 -0.00002 0.00647 -0.00193 0.00454 0.02568 D68 -3.12359 -0.00011 0.00447 -0.00420 0.00027 -3.12332 D69 0.01028 -0.00041 -0.00361 0.00129 -0.00232 0.00796 D70 3.14069 -0.00006 0.00507 -0.00016 0.00491 -3.13758 D71 -0.00939 0.00029 0.00436 -0.00131 0.00305 -0.00634 D72 3.10903 0.00024 0.00263 0.00446 0.00710 3.11613 D73 0.84695 -0.00041 0.01787 -0.03580 -0.01795 0.82900 D74 2.90999 -0.00028 0.02112 -0.03949 -0.01836 2.89164 D75 -1.20270 -0.00031 0.01770 -0.03944 -0.02174 -1.22443 D76 2.94211 -0.00015 0.01457 -0.03051 -0.01597 2.92615 D77 -1.27803 -0.00001 0.01782 -0.03420 -0.01638 -1.29441 D78 0.89247 -0.00004 0.01440 -0.03415 -0.01976 0.87271 D79 -1.21091 -0.00039 0.01224 -0.03471 -0.02248 -1.23339 D80 0.85213 -0.00025 0.01548 -0.03839 -0.02289 0.82924 D81 3.02263 -0.00029 0.01207 -0.03835 -0.02627 2.99636 D82 2.76253 0.00046 0.00960 0.01258 0.02217 2.78470 D83 0.64319 0.00035 0.01025 0.01362 0.02384 0.66703 D84 -1.33677 0.00052 0.00906 0.01534 0.02439 -1.31237 D85 -1.42464 -0.00064 0.00714 0.00453 0.01166 -1.41298 D86 2.73921 -0.00076 0.00779 0.00556 0.01333 2.75254 D87 0.75925 -0.00058 0.00660 0.00729 0.01389 0.77314 D88 0.68201 -0.00012 0.00745 0.01082 0.01827 0.70028 D89 -1.43732 -0.00023 0.00809 0.01186 0.01994 -1.41738 D90 2.86591 -0.00006 0.00690 0.01358 0.02049 2.88640 D91 -1.45103 -0.00018 -0.02362 -0.00260 -0.02622 -1.47725 D92 0.53545 0.00010 -0.02147 -0.00274 -0.02420 0.51124 D93 2.62010 -0.00027 -0.02189 -0.00488 -0.02677 2.59333 D94 2.71952 0.00034 -0.02265 0.00335 -0.01928 2.70023 D95 -1.57719 0.00061 -0.02050 0.00321 -0.01727 -1.59446 D96 0.50746 0.00025 -0.02092 0.00107 -0.01983 0.48763 D97 0.56863 0.00011 -0.01970 -0.00050 -0.02021 0.54842 D98 2.55511 0.00039 -0.01756 -0.00065 -0.01820 2.53691 D99 -1.64343 0.00002 -0.01798 -0.00278 -0.02076 -1.66418 D100 -0.80074 0.00025 0.01058 -0.00302 0.00756 -0.79318 D101 -2.83864 -0.00020 0.00782 -0.00530 0.00251 -2.83613 D102 1.35039 0.00014 0.00863 -0.00236 0.00628 1.35667 D103 1.34205 0.00029 0.00954 -0.00347 0.00608 1.34812 D104 -0.69585 -0.00016 0.00678 -0.00576 0.00103 -0.69483 D105 -2.79000 0.00019 0.00759 -0.00281 0.00479 -2.78521 D106 -2.96408 0.00021 0.00950 -0.00446 0.00504 -2.95904 D107 1.28121 -0.00024 0.00673 -0.00674 -0.00001 1.28120 D108 -0.81294 0.00011 0.00754 -0.00379 0.00375 -0.80919 D109 -0.00749 0.00039 0.00158 -0.00079 0.00079 -0.00670 D110 -3.13920 0.00008 -0.00608 0.00049 -0.00560 3.13839 D111 -3.13789 0.00047 0.00534 0.00011 0.00546 -3.13244 D112 0.01358 0.00016 -0.00232 0.00139 -0.00093 0.01265 D113 -0.05217 0.00045 0.01177 -0.00086 0.01091 -0.04126 D114 3.07726 0.00083 0.02120 -0.00244 0.01877 3.09603 D115 3.10483 -0.00054 0.00398 0.00436 0.00834 3.11316 D116 -0.04893 -0.00016 0.01342 0.00278 0.01620 -0.03273 Item Value Threshold Converged? Maximum Force 0.009106 0.002500 NO RMS Force 0.001357 0.001667 YES Maximum Displacement 0.707429 0.010000 NO RMS Displacement 0.129304 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.914197 0.000000 3 P 2.919522 5.534081 0.000000 4 O 1.619578 1.654123 3.910629 0.000000 5 O 1.626607 4.043400 1.622142 2.483241 0.000000 6 O 3.796565 1.600310 6.154876 2.456076 4.889621 7 O 1.585779 3.690328 3.123447 2.519472 2.563897 8 O 3.058315 1.606399 5.967350 2.587814 4.558455 9 O 3.935849 6.556292 1.594472 5.023589 2.540686 10 O 3.890981 5.965914 1.589653 4.331627 2.486643 11 O 9.196633 7.076043 11.268750 8.014122 10.295181 12 O 8.520760 6.234436 10.337931 7.067167 9.308445 13 O 5.952819 4.303921 7.738664 4.754546 6.850396 14 O 1.478364 3.258925 3.852594 2.596355 2.600416 15 O 3.903323 1.470945 6.284570 2.626283 4.704642 16 O 3.181565 5.917286 1.486764 4.374868 2.578689 17 O 8.135659 8.158232 9.638278 8.225751 9.357666 18 N 7.172092 5.960484 8.912574 6.353974 8.237656 19 N 5.029104 4.308752 7.034492 4.549663 6.295445 20 N 5.871827 6.002615 7.611357 6.015323 7.173395 21 N 8.495561 7.736451 10.079079 8.011144 9.617510 22 C 5.205353 2.633925 7.583669 3.830377 6.293750 23 C 7.182432 5.537007 8.977131 6.083193 8.157454 24 C 6.096656 3.859939 8.102330 4.678955 6.993269 25 C 7.806782 5.695378 9.917899 6.613726 8.908114 26 C 7.559599 5.161820 9.644861 6.162647 8.522277 27 C 6.340740 5.483441 8.160151 5.776037 7.519797 28 C 7.124558 6.996596 8.753670 7.094270 8.366233 29 C 7.274054 6.705900 8.952401 6.923612 8.463912 30 C 4.822272 4.739459 6.779230 4.792847 6.167084 31 C 8.403863 7.328502 10.020565 7.687533 9.462170 32 H 2.172318 4.627289 2.593406 3.309256 2.586765 33 H 2.818765 2.171276 5.704212 2.778548 4.284964 34 H 4.581331 6.674117 2.153810 5.041537 3.314849 35 H 4.012860 6.746752 2.167905 5.306245 2.897411 36 H 9.444893 7.462755 11.552284 8.383632 10.622099 37 H 8.640506 6.259229 10.412641 7.109837 9.331309 38 H 4.423122 3.441086 6.502649 3.706994 5.636355 39 H 5.538216 2.705916 7.934681 4.079630 6.532103 40 H 5.563570 3.086683 8.121300 4.393525 6.838295 41 H 7.941814 6.375886 9.497719 6.804737 8.773695 42 H 6.145560 4.003368 7.893070 4.625781 6.810020 43 H 7.420493 5.294982 9.736864 6.337443 8.665994 44 H 7.851681 5.213466 10.121775 6.438119 8.878143 45 H 3.890428 4.133895 5.991066 4.072436 5.308872 46 H 9.286063 8.069739 10.836622 8.465210 10.280306 6 7 8 9 10 6 O 0.000000 7 O 3.987511 0.000000 8 O 2.488966 3.600742 0.000000 9 O 7.418130 4.451101 6.925942 0.000000 10 O 6.371980 4.072393 6.745453 2.480481 0.000000 11 O 5.615424 8.790666 7.340602 12.721761 11.232246 12 O 4.853947 8.433024 7.064709 11.708552 10.016377 13 O 2.707816 5.554894 4.957892 9.211193 7.628777 14 O 4.478141 2.627191 2.853669 4.420236 5.050774 15 O 2.613564 4.976589 2.644880 7.089599 6.575810 16 O 6.335378 2.663353 6.063389 2.626991 2.634283 17 O 7.240795 6.818385 7.432635 11.026022 10.263888 18 N 4.451082 6.340878 6.074845 10.453080 8.982321 19 N 3.191281 4.136679 4.049461 8.497157 7.455346 20 N 5.288939 4.638640 5.237217 8.971126 8.341120 21 N 6.374293 7.378179 7.509661 11.619213 10.298975 22 C 1.447992 5.393392 3.326457 8.827870 7.717561 23 C 3.945118 6.625801 5.959661 10.483807 8.893323 24 C 2.406473 6.065317 4.703552 9.456185 7.985134 25 C 4.217296 7.456623 6.011400 11.351186 9.921887 26 C 3.789789 7.492057 5.811835 10.998763 9.525930 27 C 4.164971 5.378042 5.320032 9.673263 8.441570 28 C 6.033490 5.867338 6.362757 10.179730 9.329534 29 C 5.484013 6.134181 6.345105 10.456817 9.315282 30 C 4.017694 3.728618 4.097376 8.166975 7.452481 31 C 5.839317 7.438890 7.336877 11.580352 10.087059 32 H 4.918862 0.994506 4.562566 3.922833 3.654443 33 H 3.360956 3.598735 0.982842 6.479656 6.645174 34 H 6.912644 4.463658 7.416475 3.025813 0.971867 35 H 7.703886 4.525339 6.901637 0.973043 3.367696 36 H 6.020058 8.923892 7.539063 13.021865 11.608655 37 H 5.025300 8.713857 7.236075 11.714380 10.020281 38 H 2.225999 3.758299 3.474634 7.956371 6.831377 39 H 2.090780 6.002839 3.565237 9.053853 8.034833 40 H 2.061655 5.626180 3.235506 9.365668 8.417652 41 H 4.777272 7.360764 6.942018 11.024383 9.249801 42 H 2.733619 6.249001 5.147836 9.205367 7.587973 43 H 3.942792 7.082821 5.345451 11.130947 9.915297 44 H 4.065771 7.945359 5.778811 11.395611 10.083593 45 H 3.767341 2.876521 3.354315 7.295412 6.815911 46 H 6.523473 8.371079 8.197834 12.407681 10.786723 11 12 13 14 15 11 O 0.000000 12 O 2.705584 0.000000 13 O 3.605732 3.069601 0.000000 14 O 9.847422 9.328257 6.890802 0.000000 15 O 7.605295 6.413657 5.124834 4.032653 0.000000 16 O 11.103698 10.503188 7.671628 4.079843 6.930031 17 O 7.159723 8.826670 6.459229 8.592223 9.539354 18 N 3.211154 4.299406 2.334702 8.011128 7.015195 19 N 5.075238 5.698665 2.871878 5.719605 5.639616 20 N 6.818057 7.939102 5.203176 6.297201 7.422785 21 N 4.568640 6.326744 4.566324 9.237053 8.930375 22 C 4.532743 3.756266 2.434880 5.740609 3.099578 23 C 2.480829 2.875456 1.418491 8.054731 6.355721 24 C 3.651759 2.454586 1.443611 6.881631 4.306404 25 C 1.401519 2.380822 2.351501 8.470784 6.290509 26 C 2.447498 1.413082 2.392543 8.237711 5.446143 27 C 4.299962 5.360994 2.862761 7.085928 6.716576 28 C 6.317012 7.781400 5.297993 7.647384 8.371317 29 C 4.987269 6.468906 4.190122 7.949552 7.989297 30 C 6.298791 7.066349 4.228660 5.330935 6.163678 31 C 3.485203 5.102181 3.658868 9.228806 8.397906 32 H 9.586221 9.222481 6.301421 3.147035 5.850571 33 H 8.318172 8.012909 5.888936 2.168229 2.959846 34 H 11.477439 10.325958 7.883988 5.790473 7.376624 35 H 13.052554 12.185163 9.617461 4.200824 7.314660 36 H 0.970314 3.657703 4.061134 10.045613 8.109304 37 H 3.600027 0.969527 3.638226 9.432797 6.225958 38 H 5.064378 5.208652 2.292281 5.206797 4.740487 39 H 5.114169 3.996963 3.373305 5.940704 2.608116 40 H 4.221000 4.113343 2.803711 5.919988 3.679526 41 H 2.620365 2.703511 2.084862 8.916716 7.116118 42 H 4.429236 2.563831 2.052823 7.037580 4.235627 43 H 2.077185 3.317422 2.704004 7.927973 5.964181 44 H 2.888618 2.087203 3.313605 8.360921 5.284755 45 H 7.020302 7.517204 4.647666 4.284865 5.580571 46 H 3.240398 4.912220 4.097273 10.155092 9.038140 16 17 18 19 20 16 O 0.000000 17 O 8.582303 0.000000 18 N 8.467053 4.605196 0.000000 19 N 6.508164 4.076371 2.491040 0.000000 20 N 6.680099 2.305112 4.097635 2.381882 0.000000 21 N 9.335201 3.062410 2.256028 3.569977 3.768734 22 C 7.774021 7.552089 4.210903 3.636446 5.859837 23 C 8.768384 6.017628 1.451038 3.189874 5.247465 24 C 8.256572 7.588740 3.523542 3.823505 6.190984 25 C 9.795635 6.685199 2.521461 3.943113 5.937209 26 C 9.754730 7.962459 3.690631 4.666141 6.902338 27 C 7.579189 3.605348 1.375033 1.370515 2.738715 28 C 7.810079 1.217567 3.610597 2.860376 1.429349 29 C 8.178813 2.386370 2.219169 2.416348 2.425097 30 C 6.039215 3.469795 3.660917 1.381621 1.287016 31 C 9.447610 4.272426 1.396502 3.547091 4.499665 32 H 1.774095 7.113051 6.976117 4.846064 5.061163 33 H 5.845300 7.965300 6.978960 4.829180 5.723752 34 H 2.727948 10.217869 9.080957 7.668613 8.435690 35 H 2.809168 10.995873 10.752288 8.654198 8.929335 36 H 11.270532 6.540699 3.092047 4.986899 6.442902 37 H 10.712125 9.675469 5.165865 6.346368 8.652317 38 H 6.174296 5.081500 2.806460 1.013766 3.278471 39 H 8.297992 8.596942 5.245040 4.699321 6.862699 40 H 8.164251 6.969285 3.984964 3.331514 5.365562 41 H 9.314557 6.624837 2.070027 4.115994 6.071127 42 H 8.206594 8.446423 4.322535 4.609206 6.989311 43 H 9.560106 6.193836 2.657013 3.489059 5.335747 44 H 10.297653 8.541055 4.544049 5.255665 7.417895 45 H 5.300119 4.363234 4.543337 2.074091 2.060868 46 H 10.320618 5.193439 2.157488 4.539847 5.578279 21 22 23 24 25 21 N 0.000000 22 C 6.263385 0.000000 23 C 3.632529 3.399792 0.000000 24 C 5.754335 1.523385 2.346879 0.000000 25 C 4.379511 3.194144 1.543516 2.374573 0.000000 26 C 5.775705 2.556877 2.370254 1.550523 1.536025 27 C 2.263676 4.259862 2.555729 4.024782 3.435730 28 C 2.584056 6.364195 4.971546 6.414951 5.685745 29 C 1.383508 5.593295 3.638682 5.368254 4.425722 30 C 4.075211 4.685632 4.542954 5.112707 5.230358 31 C 1.304624 5.551380 2.527343 4.805291 3.339925 32 H 7.855033 6.330784 7.340320 6.906956 8.277236 33 H 8.313892 4.263901 6.916784 5.643089 6.993281 34 H 10.268975 8.244066 9.073636 8.382648 10.211132 35 H 11.819010 9.119615 10.859959 9.861520 11.675168 36 H 3.995101 5.032724 2.814559 4.308094 1.936091 37 H 7.252495 3.924589 3.720442 2.747934 3.233104 38 H 4.351968 2.825918 3.038891 3.086048 3.778591 39 H 7.313348 1.094485 4.311803 2.162290 3.893245 40 H 5.825696 1.095084 3.408630 2.181297 2.944233 41 H 3.954833 4.235107 1.096766 2.932165 2.166216 42 H 6.577030 2.153156 3.087356 1.095108 3.289707 43 H 4.297654 2.950216 2.155595 2.683125 1.100675 44 H 6.521105 2.650630 3.349450 2.218242 2.197209 45 H 5.157472 4.670466 5.221532 5.344145 5.843207 46 H 2.131782 6.085430 2.798142 5.137258 3.471276 26 27 28 29 30 26 C 0.000000 27 C 4.505714 0.000000 28 C 6.878525 2.469622 0.000000 29 C 5.685548 1.383907 1.465900 0.000000 30 C 5.984357 2.325300 2.374051 2.709078 0.000000 31 C 4.696737 2.194290 3.577071 2.136209 4.445343 32 H 8.347187 5.998197 6.260959 6.629302 4.329133 33 H 6.774471 6.144262 6.956208 7.091568 4.665807 34 H 9.901726 8.555785 9.342170 9.339841 7.643902 35 H 11.385644 9.876343 10.200792 10.597748 8.188523 36 H 3.263569 4.072855 5.806223 4.519298 6.091100 37 H 1.953224 6.152764 8.596372 7.324126 7.698835 38 H 4.171202 2.092127 3.865631 3.333294 2.098940 39 H 2.922690 5.346505 7.417559 6.668980 5.673601 40 H 2.737095 3.905225 5.829543 5.127390 4.291016 41 H 2.766510 3.350295 5.657569 4.251548 5.442823 42 H 2.197084 4.864873 7.261530 6.217235 5.865603 43 H 2.152366 3.157153 5.195039 4.111402 4.642591 44 H 1.098861 5.219220 7.471983 6.370965 6.483610 45 H 6.379700 3.283778 3.367454 3.796948 1.089538 46 H 4.783151 3.222280 4.605618 3.193687 5.509594 31 32 33 34 35 31 C 0.000000 32 H 7.989853 0.000000 33 H 8.218406 4.471314 0.000000 34 H 10.096146 3.911320 7.366847 0.000000 35 H 11.863857 3.984812 6.348934 3.871557 0.000000 36 H 3.071916 9.699242 8.500048 11.824820 13.302342 37 H 6.038054 9.509756 8.145419 10.379014 12.222647 38 H 4.077124 4.558078 4.310306 7.122126 8.177253 39 H 6.560019 6.947732 4.396896 8.646413 9.351349 40 H 5.234582 6.587730 4.199532 8.928909 9.564099 41 H 2.703777 8.005524 7.890741 9.357024 11.470843 42 H 5.577766 7.034867 6.015972 7.993243 9.698656 43 H 3.522606 7.945889 6.311547 10.253480 11.368218 44 H 5.521097 8.854762 6.709928 10.539874 11.736110 45 H 5.457261 3.540895 3.774634 7.094235 7.255647 46 H 1.082300 8.918376 9.109443 10.772510 12.741437 36 37 38 39 40 36 H 0.000000 37 H 4.562314 0.000000 38 H 5.165960 5.743838 0.000000 39 H 5.701646 3.917381 3.872179 0.000000 40 H 4.554351 4.437604 2.760562 1.784591 0.000000 41 H 3.052596 3.562531 3.963839 5.047818 4.387689 42 H 5.179313 2.535325 3.772362 2.430482 3.073756 43 H 2.224426 4.057831 3.422264 3.691559 2.344180 44 H 3.648723 2.293326 4.752899 2.678591 2.672793 45 H 6.898771 8.046577 2.358469 5.547547 4.357830 46 H 2.860053 5.865099 4.958013 7.023841 5.833976 41 42 43 44 45 41 H 0.000000 42 H 3.381193 0.000000 43 H 3.049648 3.745362 0.000000 44 H 3.826068 2.805371 2.431994 0.000000 45 H 6.149479 6.004264 5.216692 6.790746 0.000000 46 H 2.587518 5.824816 3.902070 5.630716 6.502854 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.259344 -0.104531 -0.710647 2 15 0 1.116067 -2.005902 -1.243282 3 15 0 5.235755 0.686941 1.287097 4 8 0 2.218604 -1.260977 -0.260621 5 8 0 4.461224 -0.385834 0.348694 6 8 0 -0.204041 -1.632295 -0.419437 7 8 0 2.560494 1.234989 -0.228997 8 8 0 0.985838 -1.047553 -2.525907 9 8 0 6.779048 0.457077 0.958842 10 8 0 5.089747 0.015991 2.720800 11 8 0 -5.771613 -1.516188 0.302818 12 8 0 -4.270287 -3.365005 1.586596 13 8 0 -2.306859 -1.040648 1.180682 14 8 0 3.680489 -0.198273 -2.124651 15 8 0 1.372239 -3.437819 -1.461616 16 8 0 4.707502 2.065426 1.110474 17 8 0 -3.079070 4.987118 -1.008237 18 7 0 -3.666993 0.835465 0.895956 19 7 0 -1.573095 1.250236 -0.388115 20 7 0 -1.377580 3.454171 -1.270049 21 7 0 -4.579676 2.881836 0.633202 22 6 0 -1.425268 -2.373271 -0.656587 23 6 0 -3.650241 -0.585294 1.190362 24 6 0 -2.237410 -2.374224 0.632260 25 6 0 -4.378921 -1.466721 0.153755 26 6 0 -3.704932 -2.822897 0.410461 27 6 0 -2.793686 1.581405 0.139897 28 6 0 -2.653047 3.870209 -0.776963 29 6 0 -3.357068 2.836197 -0.012739 30 6 0 -0.924333 2.267956 -1.060597 31 6 0 -4.732839 1.698241 1.160163 32 1 0 3.197429 1.866345 0.200825 33 1 0 1.843435 -0.951132 -2.996233 34 1 0 5.050929 0.676206 3.432935 35 1 0 7.057771 0.880826 0.128443 36 1 0 -6.146006 -0.718739 -0.103893 37 1 0 -3.917422 -4.258457 1.717786 38 1 0 -1.099947 0.387007 -0.145860 39 1 0 -1.185973 -3.398632 -0.955370 40 1 0 -1.959304 -1.875898 -1.473063 41 1 0 -4.113624 -0.730676 2.173742 42 1 0 -1.740605 -3.003954 1.377838 43 1 0 -4.089776 -1.121666 -0.850644 44 1 0 -3.813447 -3.503664 -0.445272 45 1 0 0.059283 1.986036 -1.434917 46 1 0 -5.568869 1.369155 1.763595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1740626 0.0695677 0.0577827 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4102.1973113524 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.49956717 A.U. after 13 cycles Convg = 0.3643D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007293273 RMS 0.001053192 Step number 31 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 4.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00190 0.00450 0.00516 0.00682 0.01032 Eigenvalues --- 0.01217 0.01321 0.01438 0.01694 0.02011 Eigenvalues --- 0.02281 0.02299 0.02391 0.02414 0.02589 Eigenvalues --- 0.02663 0.02872 0.02976 0.03108 0.03248 Eigenvalues --- 0.03680 0.04298 0.04379 0.04748 0.04937 Eigenvalues --- 0.05285 0.05358 0.05419 0.05491 0.05511 Eigenvalues --- 0.05603 0.05700 0.05769 0.05933 0.06073 Eigenvalues --- 0.06306 0.06884 0.07368 0.07582 0.08150 Eigenvalues --- 0.09185 0.09770 0.11751 0.12743 0.13662 Eigenvalues --- 0.13775 0.14030 0.14444 0.14982 0.15297 Eigenvalues --- 0.15605 0.15616 0.15784 0.15899 0.15975 Eigenvalues --- 0.16009 0.16018 0.16025 0.16100 0.16184 Eigenvalues --- 0.16420 0.17016 0.17275 0.17450 0.17911 Eigenvalues --- 0.19926 0.20128 0.21151 0.21579 0.21967 Eigenvalues --- 0.22217 0.22586 0.22938 0.23665 0.23949 Eigenvalues --- 0.24130 0.24401 0.24969 0.25000 0.25077 Eigenvalues --- 0.25437 0.26352 0.27319 0.27864 0.28620 Eigenvalues --- 0.32229 0.33916 0.34039 0.34242 0.34256 Eigenvalues --- 0.34318 0.34375 0.37401 0.38795 0.39469 Eigenvalues --- 0.39829 0.41386 0.41686 0.42902 0.44029 Eigenvalues --- 0.44759 0.46031 0.48140 0.50067 0.51102 Eigenvalues --- 0.51362 0.51499 0.54421 0.55374 0.56418 Eigenvalues --- 0.56673 0.59798 0.61215 0.62578 0.64386 Eigenvalues --- 0.67003 0.76934 0.77352 0.78081 0.79689 Eigenvalues --- 0.84232 0.90384 0.94127 0.94295 0.95443 Eigenvalues --- 0.96811 0.98226 0.98333 0.99784 1.00025 Eigenvalues --- 1.00850 1.027451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20423 0.62940 -1.57680 0.74318 Cosine: 0.895 > 0.710 Length: 0.784 GDIIS step was calculated using 4 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.11002499 RMS(Int)= 0.00331726 Iteration 2 RMS(Cart)= 0.01012144 RMS(Int)= 0.00004811 Iteration 3 RMS(Cart)= 0.00006105 RMS(Int)= 0.00004570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06056 -0.00365 -0.00332 -0.00445 -0.00776 3.05279 R2 3.07384 0.00648 -0.00512 0.00761 0.00249 3.07633 R3 2.99669 0.00041 0.00280 -0.00040 0.00240 2.99909 R4 2.79370 -0.00078 0.00312 -0.00020 0.00292 2.79662 R5 3.12584 -0.00634 0.01194 -0.00258 0.00936 3.13520 R6 3.02415 0.00439 0.00128 0.00693 0.00821 3.03236 R7 3.03565 -0.00176 -0.00465 -0.00485 -0.00950 3.02615 R8 2.77968 0.00028 0.00001 0.00046 0.00047 2.78015 R9 3.06540 0.00114 0.00500 0.00156 0.00656 3.07197 R10 3.01311 0.00024 0.00037 -0.00062 -0.00025 3.01287 R11 3.00401 0.00108 -0.00037 0.00149 0.00111 3.00512 R12 2.80958 0.00076 -0.00035 0.00143 0.00107 2.81065 R13 2.73631 -0.00023 -0.00013 -0.00070 -0.00083 2.73547 R14 1.87934 0.00052 0.00024 0.00147 0.00172 1.88106 R15 1.85730 -0.00116 0.00502 0.00029 0.00531 1.86261 R16 1.83879 0.00034 0.00042 0.00041 0.00083 1.83962 R17 1.83656 0.00065 0.00061 0.00057 0.00118 1.83774 R18 2.64849 0.00049 0.00034 0.00116 0.00150 2.64999 R19 1.83363 -0.00001 -0.00018 -0.00007 -0.00025 1.83338 R20 2.67034 0.00024 -0.00120 0.00098 -0.00022 2.67012 R21 1.83214 -0.00002 -0.00000 -0.00009 -0.00009 1.83205 R22 2.68056 0.00037 -0.00009 0.00034 0.00023 2.68079 R23 2.72803 0.00034 -0.00129 -0.00036 -0.00166 2.72637 R24 2.30087 0.00055 -0.00003 0.00058 0.00055 2.30141 R25 2.74206 -0.00020 -0.00185 -0.00059 -0.00244 2.73963 R26 2.59844 -0.00041 0.00090 -0.00017 0.00075 2.59919 R27 2.63901 -0.00017 0.00014 -0.00066 -0.00052 2.63849 R28 2.58990 -0.00016 -0.00063 -0.00039 -0.00098 2.58891 R29 2.61089 -0.00023 -0.00202 -0.00160 -0.00359 2.60730 R30 1.91574 0.00071 0.00093 0.00120 0.00213 1.91787 R31 2.70108 0.00078 0.00133 0.00092 0.00222 2.70330 R32 2.43211 0.00090 0.00065 0.00132 0.00196 2.43407 R33 2.61445 0.00018 0.00055 0.00020 0.00072 2.61517 R34 2.46538 0.00018 -0.00040 0.00032 -0.00011 2.46527 R35 2.87878 0.00106 0.00117 0.00438 0.00555 2.88433 R36 2.06828 0.00002 -0.00007 -0.00043 -0.00051 2.06777 R37 2.06941 0.00017 0.00033 0.00048 0.00081 2.07022 R38 2.91682 -0.00008 0.00016 -0.00023 -0.00006 2.91676 R39 2.07259 -0.00007 0.00033 0.00001 0.00034 2.07293 R40 2.93006 -0.00095 0.00241 -0.00397 -0.00155 2.92852 R41 2.06945 0.00014 0.00030 0.00001 0.00031 2.06976 R42 2.90267 -0.00029 0.00178 -0.00162 0.00017 2.90284 R43 2.07997 -0.00008 0.00000 -0.00032 -0.00032 2.07966 R44 2.07655 0.00015 0.00046 0.00025 0.00071 2.07726 R45 2.61521 -0.00010 -0.00050 0.00037 -0.00012 2.61509 R46 2.77015 0.00016 0.00048 -0.00019 0.00026 2.77041 R47 2.05893 -0.00016 0.00122 -0.00068 0.00054 2.05947 R48 2.04525 0.00024 0.00038 0.00025 0.00063 2.04588 A1 1.74199 0.00083 0.01045 0.00254 0.01305 1.75505 A2 1.80860 -0.00128 -0.00692 -0.00348 -0.01037 1.79823 A3 1.98619 -0.00201 -0.00165 -0.00288 -0.00450 1.98169 A4 1.84824 0.00061 0.00558 -0.00439 0.00127 1.84951 A5 1.98390 -0.00047 -0.00529 -0.00050 -0.00580 1.97809 A6 2.05965 0.00215 -0.00040 0.00762 0.00721 2.06686 A7 1.71011 0.00219 -0.00837 0.00227 -0.00613 1.70398 A8 1.83351 -0.00455 -0.00012 -0.01055 -0.01066 1.82285 A9 1.99379 0.00054 -0.00166 0.00326 0.00155 1.99534 A10 1.77715 0.00005 0.00695 0.00240 0.00934 1.78649 A11 2.03458 0.00018 -0.00356 0.00121 -0.00241 2.03217 A12 2.06730 0.00133 0.00536 0.00072 0.00607 2.07337 A13 1.82112 -0.00025 -0.00034 0.00037 0.00004 1.82115 A14 1.77089 0.00001 -0.00408 0.00248 -0.00161 1.76928 A15 1.95497 0.00093 -0.00026 0.00106 0.00081 1.95578 A16 1.78618 -0.00026 0.00047 -0.00070 -0.00025 1.78593 A17 2.04104 -0.00055 0.00201 -0.00107 0.00093 2.04198 A18 2.05538 0.00008 0.00134 -0.00161 -0.00026 2.05512 A19 2.19544 -0.00729 0.00948 -0.00626 0.00322 2.19867 A20 2.23341 0.00276 0.00036 -0.00774 -0.00738 2.22603 A21 2.08511 0.00015 0.00235 -0.00215 0.00020 2.08531 A22 1.96631 0.00095 0.00467 -0.00614 -0.00147 1.96484 A23 1.94967 0.00106 -0.00161 0.00529 0.00369 1.95336 A24 1.97160 -0.00008 0.00330 -0.00020 0.00310 1.97470 A25 1.95822 -0.00014 0.00286 -0.00186 0.00100 1.95922 A26 1.88581 -0.00015 0.00014 -0.00058 -0.00044 1.88537 A27 1.89710 -0.00018 0.00012 -0.00103 -0.00092 1.89618 A28 1.92271 -0.00020 -0.00032 -0.00014 -0.00069 1.92203 A29 2.25932 -0.00015 0.00213 0.00014 0.00213 2.26145 A30 2.18382 -0.00005 0.00149 -0.00118 0.00016 2.18399 A31 1.82720 0.00021 -0.00056 0.00149 0.00088 1.82809 A32 2.01277 0.00011 0.00047 -0.00029 0.00003 2.01281 A33 2.12864 -0.00019 0.00211 0.00120 0.00297 2.13161 A34 2.12279 0.00006 0.00191 0.00045 0.00201 2.12480 A35 2.12514 -0.00038 -0.00117 -0.00147 -0.00259 2.12255 A36 1.83631 -0.00013 -0.00029 0.00019 -0.00010 1.83621 A37 1.88745 0.00076 0.00508 0.00055 0.00563 1.89307 A38 1.91742 -0.00030 0.00077 -0.00199 -0.00123 1.91619 A39 1.87652 -0.00013 -0.00291 0.00272 -0.00017 1.87635 A40 1.92510 -0.00030 -0.00052 -0.00169 -0.00222 1.92287 A41 1.95098 -0.00014 -0.00244 0.00038 -0.00206 1.94893 A42 1.90560 0.00012 0.00004 0.00008 0.00012 1.90573 A43 1.90061 -0.00012 -0.00130 -0.00310 -0.00432 1.89629 A44 1.83299 -0.00014 -0.00244 -0.00010 -0.00260 1.83038 A45 1.94303 0.00026 0.00124 0.00345 0.00469 1.94771 A46 2.00141 0.00018 0.00442 -0.00161 0.00283 2.00423 A47 1.88266 -0.00003 0.00033 0.00171 0.00203 1.88469 A48 1.90393 -0.00013 -0.00226 -0.00023 -0.00249 1.90144 A49 1.92461 0.00015 -0.00059 -0.00277 -0.00332 1.92129 A50 1.85055 0.00001 0.00339 -0.00105 0.00225 1.85281 A51 1.86961 0.00007 0.00177 0.00240 0.00419 1.87380 A52 1.96463 -0.00019 -0.00446 0.00195 -0.00247 1.96216 A53 1.91189 -0.00007 0.00435 -0.00185 0.00247 1.91436 A54 1.93946 0.00005 -0.00426 0.00135 -0.00289 1.93657 A55 2.00187 -0.00007 -0.00020 -0.00034 -0.00053 2.00134 A56 1.96827 0.00008 -0.00121 0.00046 -0.00071 1.96755 A57 1.94891 -0.00003 0.00082 -0.00060 0.00021 1.94912 A58 1.75667 -0.00006 0.00040 -0.00138 -0.00103 1.75564 A59 1.88578 0.00005 -0.00058 0.00084 0.00027 1.88605 A60 1.89022 0.00003 0.00077 0.00108 0.00184 1.89207 A61 1.95047 0.00006 0.00116 0.00207 0.00325 1.95372 A62 1.87786 -0.00010 0.00213 -0.00184 0.00030 1.87817 A63 1.95087 0.00005 -0.00047 -0.00048 -0.00095 1.94992 A64 1.75556 0.00032 0.00294 0.00092 0.00378 1.75934 A65 1.96506 -0.00024 -0.00305 -0.00094 -0.00397 1.96109 A66 1.95358 -0.00007 -0.00221 0.00037 -0.00183 1.95175 A67 2.27364 -0.00023 -0.00004 0.00108 0.00093 2.27458 A68 1.86917 0.00002 0.00013 -0.00111 -0.00099 1.86818 A69 2.14024 0.00021 -0.00019 0.00005 -0.00008 2.14016 A70 2.11029 0.00013 0.00018 0.00045 0.00059 2.11089 A71 2.18713 -0.00011 0.00013 -0.00040 -0.00031 2.18682 A72 1.98569 -0.00001 -0.00032 0.00013 -0.00022 1.98547 A73 1.91576 -0.00000 0.00013 0.00037 0.00050 1.91626 A74 2.27123 -0.00002 -0.00039 -0.00054 -0.00096 2.27027 A75 2.09619 0.00003 0.00023 0.00020 0.00046 2.09665 A76 2.20528 0.00004 0.00095 0.00140 0.00244 2.20773 A77 1.98290 -0.00001 0.00153 -0.00068 0.00080 1.98370 A78 2.09498 -0.00003 -0.00248 -0.00070 -0.00323 2.09175 A79 1.97630 -0.00009 0.00059 -0.00089 -0.00027 1.97603 A80 2.10272 0.00012 -0.00101 0.00124 0.00021 2.10293 A81 2.20402 -0.00003 0.00039 -0.00026 0.00011 2.20413 D1 -2.64268 0.00138 0.09434 0.06545 0.15971 -2.48297 D2 1.73561 0.00081 0.08678 0.07024 0.15710 1.89271 D3 -0.52324 0.00039 0.09370 0.06508 0.15878 -0.36446 D4 -2.29293 -0.00158 -0.01929 -0.04927 -0.06859 -2.36152 D5 -0.41974 -0.00249 -0.02149 -0.05330 -0.07478 -0.49452 D6 1.86917 0.00052 -0.02137 -0.04719 -0.06856 1.80061 D7 2.38801 0.00081 0.01678 0.00095 0.01770 2.40571 D8 0.56320 0.00016 0.00590 0.00085 0.00680 0.57000 D9 -1.68181 -0.00144 0.00849 -0.00049 0.00796 -1.67384 D10 -2.12861 0.00045 -0.03940 -0.03061 -0.06999 -2.19860 D11 -0.30312 0.00022 -0.03464 -0.02963 -0.06427 -0.36739 D12 1.99120 -0.00141 -0.02887 -0.03504 -0.06394 1.92725 D13 -2.83347 -0.00242 -0.00319 0.01207 0.00884 -2.82463 D14 1.57708 0.00174 -0.00233 0.02197 0.01965 1.59672 D15 -0.69982 -0.00019 -0.01277 0.01817 0.00543 -0.69439 D16 1.06136 -0.00204 -0.07245 0.00126 -0.07118 0.99018 D17 2.83679 -0.00091 -0.07931 0.00161 -0.07772 2.75907 D18 -1.18990 0.00033 -0.07415 0.00584 -0.06830 -1.25820 D19 -2.20671 -0.00089 0.02201 0.01580 0.03782 -2.16889 D20 2.22506 -0.00055 0.02300 0.01564 0.03861 2.26367 D21 0.01739 -0.00117 0.02412 0.01539 0.03953 0.05692 D22 1.38411 0.00022 -0.04860 0.00442 -0.04419 1.33992 D23 -3.05909 0.00008 -0.05296 0.00696 -0.04599 -3.10509 D24 -0.78580 -0.00043 -0.04935 0.00346 -0.04588 -0.83168 D25 -2.60308 -0.00054 -0.02782 0.00863 -0.01920 -2.62229 D26 1.80136 -0.00021 -0.02640 0.00770 -0.01870 1.78266 D27 -0.46309 0.00070 -0.03046 0.01091 -0.01954 -0.48264 D28 2.63142 -0.00026 -0.03956 -0.02718 -0.06674 2.56468 D29 0.52947 -0.00018 -0.04245 -0.02428 -0.06675 0.46272 D30 -1.54239 -0.00008 -0.04125 -0.02486 -0.06611 -1.60850 D31 1.41373 0.00002 0.00529 0.00809 0.01340 1.42712 D32 -2.87216 -0.00005 0.00483 0.00641 0.01123 -2.86093 D33 -0.73896 0.00003 0.00557 0.00771 0.01328 -0.72569 D34 -1.32278 0.00024 0.00303 0.00386 0.00687 -1.31591 D35 3.04901 -0.00012 -0.00211 0.00277 0.00069 3.04971 D36 0.89751 0.00001 -0.00050 0.00388 0.00338 0.90088 D37 -2.50915 -0.00021 -0.03268 0.00745 -0.02525 -2.53440 D38 -0.35756 -0.00014 -0.02955 0.00379 -0.02575 -0.38332 D39 1.70054 -0.00025 -0.03303 0.00522 -0.02785 1.67269 D40 2.03093 0.00000 0.03256 -0.00542 0.02714 2.05807 D41 -0.10051 0.00014 0.03619 -0.00555 0.03064 -0.06988 D42 -2.17291 0.00004 0.03851 -0.00777 0.03075 -2.14216 D43 0.51203 -0.00038 -0.01342 -0.01934 -0.03280 0.47922 D44 -1.53533 -0.00023 -0.01223 -0.01607 -0.02827 -1.56360 D45 2.62295 -0.00016 -0.01247 -0.01597 -0.02846 2.59449 D46 -2.82803 -0.00027 0.00910 -0.01573 -0.00666 -2.83469 D47 1.40779 -0.00012 0.01029 -0.01246 -0.00212 1.40567 D48 -0.71710 -0.00004 0.01004 -0.01236 -0.00232 -0.71942 D49 -0.18225 -0.00016 0.01485 -0.00491 0.00993 -0.17232 D50 2.97684 -0.00011 0.02355 -0.00646 0.01709 2.99393 D51 3.12684 -0.00024 -0.00430 -0.00774 -0.01205 3.11479 D52 0.00275 -0.00020 0.00440 -0.00929 -0.00490 -0.00215 D53 -2.98120 -0.00003 -0.02231 0.00402 -0.01829 -2.99949 D54 0.17828 0.00000 -0.02100 -0.00060 -0.02160 0.15668 D55 0.00234 0.00004 -0.00418 0.00683 0.00266 0.00501 D56 -3.12136 0.00007 -0.00286 0.00222 -0.00065 -3.12201 D57 -3.09642 0.00011 0.00385 -0.00206 0.00179 -3.09463 D58 0.02531 0.00005 -0.00602 -0.00031 -0.00634 0.01897 D59 -0.15988 0.00000 0.02554 0.00523 0.03082 -0.12907 D60 2.96184 -0.00006 0.01566 0.00698 0.02269 2.98454 D61 -0.04644 -0.00010 0.00462 0.00061 0.00525 -0.04119 D62 3.10215 -0.00019 0.00520 -0.00284 0.00237 3.10452 D63 -2.98373 0.00005 -0.01705 -0.00676 -0.02378 -3.00751 D64 0.16486 -0.00005 -0.01646 -0.01021 -0.02666 0.13820 D65 -3.11429 -0.00062 0.00320 -0.01510 -0.01191 -3.12620 D66 0.01510 0.00020 0.00336 -0.00012 0.00322 0.01832 D67 0.02568 -0.00004 -0.00358 -0.00039 -0.00397 0.02171 D68 -3.12332 0.00006 -0.00419 0.00326 -0.00092 -3.12424 D69 0.00796 -0.00026 0.00086 -0.00479 -0.00394 0.00402 D70 -3.13758 -0.00001 -0.00145 0.00408 0.00261 -3.13497 D71 -0.00634 0.00013 0.00208 -0.00134 0.00075 -0.00559 D72 3.11613 0.00010 0.00066 0.00362 0.00429 3.12042 D73 0.82900 0.00008 -0.02919 -0.01822 -0.04740 0.78161 D74 2.89164 0.00007 -0.02819 -0.02015 -0.04836 2.84328 D75 -1.22443 -0.00005 -0.03362 -0.01839 -0.05203 -1.27646 D76 2.92615 0.00000 -0.02544 -0.02132 -0.04674 2.87941 D77 -1.29441 -0.00001 -0.02444 -0.02324 -0.04770 -1.34211 D78 0.87271 -0.00013 -0.02988 -0.02148 -0.05137 0.82134 D79 -1.23339 -0.00015 -0.02741 -0.02213 -0.04952 -1.28291 D80 0.82924 -0.00016 -0.02641 -0.02406 -0.05048 0.77876 D81 2.99636 -0.00028 -0.03184 -0.02230 -0.05414 2.94221 D82 2.78470 0.00006 0.00932 -0.00145 0.00785 2.79254 D83 0.66703 0.00004 0.01062 -0.00093 0.00964 0.67667 D84 -1.31237 0.00001 0.00979 -0.00182 0.00795 -1.30442 D85 -1.41298 -0.00009 0.00860 -0.00626 0.00233 -1.41065 D86 2.75254 -0.00011 0.00990 -0.00575 0.00412 2.75666 D87 0.77314 -0.00013 0.00907 -0.00664 0.00243 0.77557 D88 0.70028 -0.00010 0.01035 -0.00532 0.00503 0.70531 D89 -1.41738 -0.00012 0.01166 -0.00481 0.00682 -1.41056 D90 2.88640 -0.00015 0.01083 -0.00569 0.00514 2.89154 D91 -1.47725 -0.00008 -0.03207 0.00622 -0.02584 -1.50309 D92 0.51124 0.00000 -0.02767 0.00539 -0.02226 0.48898 D93 2.59333 -0.00000 -0.02993 0.00593 -0.02399 2.56934 D94 2.70023 -0.00016 -0.03100 0.00918 -0.02180 2.67843 D95 -1.59446 -0.00008 -0.02659 0.00835 -0.01822 -1.61269 D96 0.48763 -0.00008 -0.02885 0.00889 -0.01995 0.46768 D97 0.54842 0.00004 -0.03019 0.00915 -0.02106 0.52736 D98 2.53691 0.00012 -0.02579 0.00832 -0.01748 2.51943 D99 -1.66418 0.00012 -0.02805 0.00886 -0.01921 -1.68339 D100 -0.79318 0.00009 0.01449 -0.00002 0.01447 -0.77871 D101 -2.83613 -0.00008 0.01108 -0.00206 0.00903 -2.82710 D102 1.35667 0.00004 0.01396 -0.00164 0.01232 1.36899 D103 1.34812 0.00001 0.01390 -0.00105 0.01286 1.36098 D104 -0.69483 -0.00017 0.01049 -0.00309 0.00741 -0.68741 D105 -2.78521 -0.00004 0.01337 -0.00268 0.01071 -2.77450 D106 -2.95904 0.00005 0.01370 -0.00035 0.01334 -2.94570 D107 1.28120 -0.00012 0.01029 -0.00239 0.00789 1.28909 D108 -0.80919 -0.00000 0.01317 -0.00198 0.01119 -0.79800 D109 -0.00670 0.00029 -0.00343 0.00907 0.00564 -0.00106 D110 3.13839 0.00007 -0.00139 0.00123 -0.00014 3.13824 D111 -3.13244 0.00034 0.00446 0.00765 0.01210 -3.12033 D112 0.01265 0.00012 0.00650 -0.00019 0.00632 0.01897 D113 -0.04126 0.00036 -0.00207 0.00652 0.00445 -0.03681 D114 3.09603 0.00063 -0.00458 0.01616 0.01157 3.10760 D115 3.11316 -0.00050 -0.00223 -0.00924 -0.01146 3.10170 D116 -0.03273 -0.00023 -0.00474 0.00041 -0.00434 -0.03707 Item Value Threshold Converged? Maximum Force 0.007293 0.002500 NO RMS Force 0.001053 0.001667 YES Maximum Displacement 0.528931 0.010000 NO RMS Displacement 0.104455 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.917373 0.000000 3 P 2.918541 5.547977 0.000000 4 O 1.615469 1.659075 3.948152 0.000000 5 O 1.627923 4.013075 1.625614 2.494696 0.000000 6 O 3.826235 1.604656 6.279955 2.456519 4.932381 7 O 1.587049 3.767898 3.140232 2.506915 2.567188 8 O 3.061749 1.601370 5.972186 2.577223 4.524435 9 O 3.920835 6.497399 1.594342 5.035460 2.543376 10 O 3.906295 6.026701 1.590243 4.406953 2.488168 11 O 9.224735 7.090664 11.439634 7.983090 10.339547 12 O 8.556144 6.226586 10.522500 7.061010 9.358544 13 O 5.970782 4.280341 7.916431 4.696881 6.893283 14 O 1.479907 3.218589 3.817861 2.590316 2.597873 15 O 3.880667 1.471194 6.206251 2.632056 4.601756 16 O 3.178259 5.973390 1.487333 4.409664 2.582784 17 O 8.148061 8.207716 9.750401 8.138421 9.390683 18 N 7.199692 5.970178 9.102329 6.286211 8.292640 19 N 5.042537 4.342996 7.158764 4.467486 6.325226 20 N 5.877516 6.055646 7.694717 5.927666 7.193963 21 N 8.519843 7.760723 10.259004 7.931435 9.670362 22 C 5.232269 2.637521 7.697599 3.829858 6.317619 23 C 7.207446 5.533032 9.163659 6.028180 8.206197 24 C 6.127261 3.852184 8.259815 4.664814 7.033800 25 C 7.833997 5.707343 10.082151 6.582560 8.951004 26 C 7.585611 5.160761 9.799548 6.149961 8.558814 27 C 6.361857 5.507568 8.320162 5.697744 7.564483 28 C 7.139106 7.041644 8.876148 7.008150 8.402208 29 C 7.294460 6.737365 9.109319 6.840819 8.509532 30 C 4.828128 4.789605 6.864623 4.705353 6.185493 31 C 8.431642 7.341470 10.217616 7.615435 9.519738 32 H 2.173156 4.695000 2.606894 3.303249 2.591229 33 H 2.752536 2.171247 5.596294 2.735826 4.170782 34 H 4.606629 6.778365 2.155467 5.136689 3.321876 35 H 3.968796 6.632432 2.170151 5.274757 2.880859 36 H 9.474316 7.484035 11.724944 8.347801 10.670022 37 H 8.672777 6.242712 10.586912 7.113784 9.375054 38 H 4.442199 3.459240 6.640220 3.631345 5.672655 39 H 5.538109 2.690255 7.989995 4.077897 6.511450 40 H 5.617102 3.121099 8.256947 4.409673 6.886895 41 H 7.963636 6.357884 9.697551 6.743327 8.821570 42 H 6.189547 3.994458 8.067233 4.634779 6.863286 43 H 7.449949 5.324960 9.884700 6.312941 8.708176 44 H 7.868161 5.213299 10.247013 6.434110 8.899728 45 H 3.885403 4.193335 6.033096 3.985884 5.309714 46 H 9.316952 8.075717 11.049875 8.398189 10.343362 6 7 8 9 10 6 O 0.000000 7 O 4.100316 0.000000 8 O 2.497850 3.728804 0.000000 9 O 7.474752 4.467613 6.841108 0.000000 10 O 6.560129 4.084539 6.795944 2.480585 0.000000 11 O 5.602974 8.918787 7.416964 12.828421 11.463195 12 O 4.862833 8.570566 7.091861 11.817607 10.278973 13 O 2.689146 5.674429 5.008091 9.332298 7.861482 14 O 4.441745 2.635268 2.771132 4.360015 5.041788 15 O 2.615579 5.016738 2.645452 6.925383 6.534077 16 O 6.504824 2.689448 6.124567 2.628108 2.635069 17 O 7.225517 6.864700 7.628280 11.157008 10.347230 18 N 4.432760 6.462653 6.192578 10.607385 9.199984 19 N 3.176798 4.227893 4.213580 8.595470 7.588093 20 N 5.276685 4.675849 5.438084 9.064441 8.401011 21 N 6.355081 7.478370 7.662895 11.787389 10.482606 22 C 1.447551 5.521160 3.348336 8.859495 7.897537 23 C 3.929806 6.751447 6.040817 10.619100 9.127357 24 C 2.413427 6.195931 4.736733 9.540207 8.210456 25 C 4.203717 7.584443 6.083185 11.450009 10.146036 26 C 3.785873 7.618880 5.842698 11.075959 9.754532 27 C 4.146081 5.482364 5.468232 9.808074 8.613336 28 C 6.017315 5.928223 6.551519 10.309324 9.432408 29 C 5.464998 6.224296 6.510835 10.604077 9.469698 30 C 4.005780 3.781988 4.294749 8.247398 7.525983 31 C 5.820430 7.555162 7.465887 11.752114 10.303925 32 H 5.045395 0.995414 4.676244 3.951951 3.645069 33 H 3.361745 3.634728 0.985651 6.288898 6.582126 34 H 7.163104 4.490998 7.513582 3.018406 0.972492 35 H 7.703105 4.538057 6.757007 0.973483 3.370494 36 H 6.003791 9.051957 7.630818 13.135519 11.835316 37 H 5.037403 8.846364 7.238682 11.806829 10.280464 38 H 2.208315 3.870423 3.604065 8.054471 6.990774 39 H 2.089319 6.099711 3.545110 9.015379 8.160912 40 H 2.061464 5.791214 3.299589 9.416699 8.613506 41 H 4.762480 7.483527 7.012210 11.176633 9.497589 42 H 2.768975 6.385559 5.170909 9.305941 7.835364 43 H 3.926624 7.209357 5.432325 11.212573 10.120385 44 H 4.053896 8.060307 5.784395 11.433563 10.290646 45 H 3.762175 2.897493 3.564029 7.336900 6.845105 46 H 6.505199 8.494695 8.312979 12.592566 11.027287 11 12 13 14 15 11 O 0.000000 12 O 2.698955 0.000000 13 O 3.605830 3.088422 0.000000 14 O 9.820473 9.297701 6.857696 0.000000 15 O 7.624015 6.370808 5.066629 4.001814 0.000000 16 O 11.356195 10.767036 7.928655 4.034849 6.904939 17 O 7.188021 8.842283 6.447204 8.626953 9.607885 18 N 3.211685 4.305165 2.330137 8.005991 7.009600 19 N 5.100213 5.718143 2.856205 5.721288 5.676029 20 N 6.849633 7.959641 5.189182 6.327456 7.495433 21 N 4.579430 6.332746 4.559493 9.248543 8.951316 22 C 4.547604 3.753930 2.433795 5.700449 3.099133 23 C 2.481037 2.883539 1.418612 8.033665 6.327812 24 C 3.652978 2.456486 1.442731 6.850949 4.267122 25 C 1.402312 2.381072 2.349223 8.441877 6.303917 26 C 2.447645 1.412967 2.393209 8.198443 5.434849 27 C 4.315973 5.373669 2.850922 7.088672 6.737524 28 C 6.341825 7.796565 5.285675 7.675055 8.430654 29 C 5.004556 6.479761 4.179262 7.963956 8.023792 30 C 6.326828 7.085617 4.211227 5.351277 6.227915 31 C 3.484733 5.104088 3.655667 9.230210 8.397736 32 H 9.753710 9.396027 6.463667 3.151667 5.867575 33 H 8.399034 8.041102 5.915572 2.030395 2.990775 34 H 11.809144 10.695176 8.214258 5.783775 7.375259 35 H 13.111624 12.235861 9.697383 4.095909 7.096771 36 H 0.970180 3.652864 4.062819 10.023374 8.142455 37 H 3.595241 0.969476 3.654506 9.394971 6.166716 38 H 5.077446 5.222826 2.276621 5.198383 4.749646 39 H 5.155890 3.999956 3.366712 5.875470 2.593837 40 H 4.233784 4.092284 2.824085 5.902039 3.723619 41 H 2.619476 2.706240 2.088360 8.894023 7.057911 42 H 4.420711 2.558304 2.055266 7.021291 4.165805 43 H 2.077889 3.317247 2.697509 7.901821 6.017566 44 H 2.892888 2.086739 3.307018 8.305509 5.298272 45 H 7.051689 7.540107 4.630908 4.308628 5.658462 46 H 3.224644 4.906922 4.098333 10.153462 9.024195 16 17 18 19 20 16 O 0.000000 17 O 8.755036 0.000000 18 N 8.745422 4.604896 0.000000 19 N 6.702232 4.077255 2.491469 0.000000 20 N 6.815154 2.306791 4.098820 2.382557 0.000000 21 N 9.603085 3.061599 2.255549 3.569976 3.769720 22 C 7.949890 7.605338 4.234704 3.688431 5.917224 23 C 9.040890 6.018742 1.449748 3.191765 5.249968 24 C 8.484848 7.605107 3.526460 3.842459 6.211526 25 C 10.037716 6.709279 2.522640 3.967682 5.965406 26 C 9.982512 7.982629 3.690694 4.687198 6.926896 27 C 7.820605 3.605962 1.375432 1.369995 2.739710 28 C 7.998985 1.217856 3.610585 2.860658 1.430526 29 C 8.416327 2.386558 2.218628 2.415787 2.426018 30 C 6.179491 3.471154 3.659427 1.379722 1.288055 31 C 9.737080 4.271876 1.396229 3.547368 4.500892 32 H 1.800028 7.205982 7.151160 4.975832 5.138008 33 H 5.778942 8.137494 7.071328 4.952955 5.893763 34 H 2.733519 10.348706 9.394081 7.866669 8.535094 35 H 2.827176 11.149912 10.884750 8.738494 9.037038 36 H 11.525064 6.579736 3.100195 5.017606 6.482665 37 H 10.961924 9.689558 5.169931 6.363436 8.670915 38 H 6.382000 5.085395 2.808895 1.014891 3.281671 39 H 8.413808 8.664080 5.273494 4.752313 6.929163 40 H 8.367032 7.086635 4.048634 3.450401 5.491837 41 H 9.607086 6.620103 2.070535 4.110059 6.065805 42 H 8.448599 8.450700 4.316466 4.620307 7.000927 43 H 9.778595 6.231646 2.660433 3.528342 5.380077 44 H 10.489140 8.567300 4.541996 5.278542 7.447682 45 H 5.378286 4.364053 4.542865 2.073187 2.060128 46 H 10.630011 5.192957 2.157649 4.540441 5.579819 21 22 23 24 25 21 N 0.000000 22 C 6.297602 0.000000 23 C 3.632003 3.412304 0.000000 24 C 5.760295 1.526322 2.345689 0.000000 25 C 4.388967 3.209570 1.543483 2.377730 0.000000 26 C 5.781749 2.556513 2.369291 1.549704 1.536117 27 C 2.264335 4.299042 2.556195 4.035872 3.451190 28 C 2.583951 6.414708 4.972482 6.430574 5.707478 29 C 1.383890 5.634668 3.638490 5.378777 4.441076 30 C 4.073877 4.741870 4.542881 5.132213 5.256226 31 C 1.304566 5.575629 2.526058 4.806450 3.340484 32 H 8.013513 6.472406 7.512824 7.065391 8.441364 33 H 8.442551 4.293921 6.979036 5.670687 7.065297 34 H 10.538585 8.498782 9.409113 8.698291 10.531019 35 H 11.985058 9.090475 10.959486 9.890825 11.725550 36 H 4.017624 5.051067 2.820445 4.311441 1.936400 37 H 7.257127 3.912657 3.726038 2.746461 3.232928 38 H 4.354947 2.863437 3.039184 3.098920 3.791436 39 H 7.357891 1.094217 4.328395 2.163067 3.931921 40 H 5.908966 1.095513 3.444719 2.182760 2.960930 41 H 3.953748 4.237177 1.096948 2.921119 2.164483 42 H 6.570275 2.157662 3.077327 1.095272 3.286525 43 H 4.313304 2.976724 2.155641 2.692671 1.100507 44 H 6.528975 2.639458 3.346561 2.214979 2.196274 45 H 5.156485 4.730220 5.222771 5.367161 5.872131 46 H 2.132080 6.100746 2.796139 5.133127 3.461247 26 27 28 29 30 26 C 0.000000 27 C 4.517135 0.000000 28 C 6.896508 2.470017 0.000000 29 C 5.696939 1.383845 1.466037 0.000000 30 C 6.007226 2.323279 2.374276 2.707537 0.000000 31 C 4.695691 2.195133 3.577165 2.136389 4.443908 32 H 8.503618 6.152176 6.370552 6.773291 4.418710 33 H 6.811737 6.260991 7.117418 7.228922 4.824073 34 H 10.225924 8.806994 9.499474 9.568379 7.762249 35 H 11.403606 9.998456 10.343749 10.745032 8.270570 36 H 3.262270 4.096657 5.840593 4.546639 6.125706 37 H 1.952477 6.163187 8.609809 7.333163 7.716105 38 H 4.181966 2.094261 3.869247 3.336047 2.099281 39 H 2.943461 5.390520 7.478990 6.719389 5.734851 40 H 2.715226 4.001144 5.944014 5.226423 4.417080 41 H 2.759957 3.347008 5.653259 4.248279 5.434093 42 H 2.194396 4.866718 7.266748 6.216903 5.877878 43 H 2.153697 3.182012 5.229697 4.136442 4.685258 44 H 1.099237 5.230587 7.493940 6.384189 6.510979 45 H 6.406869 3.282566 3.367262 3.795750 1.089826 46 H 4.773902 3.223435 4.606024 3.194287 5.508437 31 32 33 34 35 31 C 0.000000 32 H 8.164666 0.000000 33 H 8.324194 4.483448 0.000000 34 H 10.410635 3.910499 7.335122 0.000000 35 H 12.021823 4.029311 6.098574 3.877284 0.000000 36 H 3.082038 9.869020 8.596367 12.150131 13.372866 37 H 6.038898 9.674287 8.152474 10.744516 12.250652 38 H 4.079781 4.704320 4.397643 7.351578 8.250225 39 H 6.592334 7.048741 4.400163 8.843025 9.245375 40 H 5.298139 6.767597 4.278138 9.199621 9.555368 41 H 2.705245 8.180827 7.939349 9.716158 11.590079 42 H 5.567065 7.198688 6.030340 8.332476 9.743084 43 H 3.525607 8.103242 6.404653 10.544582 11.400235 44 H 5.519940 8.992035 6.736866 10.836562 11.705626 45 H 5.456492 3.587231 3.942378 7.153776 7.298534 46 H 1.082635 9.103020 9.204379 11.119481 12.908883 36 37 38 39 40 36 H 0.000000 37 H 4.557785 0.000000 38 H 5.182850 5.755340 0.000000 39 H 5.748109 3.905188 3.902773 0.000000 40 H 4.576683 4.400104 2.854614 1.784802 0.000000 41 H 3.061847 3.562433 3.958784 5.048187 4.411527 42 H 5.173978 2.529776 3.783434 2.416605 3.073601 43 H 2.221097 4.057277 3.443833 3.750123 2.376142 44 H 3.646823 2.292907 4.760753 2.706324 2.616763 45 H 6.935387 8.067703 2.358332 5.611106 4.485251 46 H 2.853501 5.859728 4.960787 7.046793 5.879093 41 42 43 44 45 41 H 0.000000 42 H 3.355429 0.000000 43 H 3.048938 3.752259 0.000000 44 H 3.820837 2.807357 2.428714 0.000000 45 H 6.140794 6.022306 5.263016 6.823509 0.000000 46 H 2.592636 5.808722 3.892049 5.620577 6.502371 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.244522 -0.085220 -0.664721 2 15 0 1.113973 -2.018652 -1.148111 3 15 0 5.362940 0.671646 1.194672 4 8 0 2.141406 -1.157179 -0.170984 5 8 0 4.454434 -0.400674 0.377745 6 8 0 -0.260296 -1.602477 -0.431800 7 8 0 2.624807 1.302418 -0.207402 8 8 0 1.059054 -1.177753 -2.509823 9 8 0 6.862205 0.303887 0.796069 10 8 0 5.257562 0.106677 2.677432 11 8 0 -5.822987 -1.523278 0.234169 12 8 0 -4.344038 -3.376765 1.523220 13 8 0 -2.367125 -1.035102 1.140099 14 8 0 3.634818 -0.249177 -2.082788 15 8 0 1.407306 -3.458714 -1.215854 16 8 0 4.924767 2.072546 0.954587 17 8 0 -3.097216 5.023321 -0.940506 18 7 0 -3.731799 0.832676 0.859735 19 7 0 -1.600538 1.276658 -0.351886 20 7 0 -1.385683 3.496860 -1.189213 21 7 0 -4.637991 2.883703 0.615590 22 6 0 -1.449805 -2.396036 -0.657049 23 6 0 -3.713548 -0.588374 1.146182 24 6 0 -2.291771 -2.377119 0.615898 25 6 0 -4.428145 -1.469804 0.099869 26 6 0 -3.753978 -2.824532 0.364194 27 6 0 -2.838695 1.593301 0.141662 28 6 0 -2.678756 3.899443 -0.728460 29 6 0 -3.400689 2.849552 -0.003334 30 6 0 -0.937199 2.306503 -0.986735 31 6 0 -4.803470 1.690247 1.115761 32 1 0 3.304974 1.913703 0.185728 33 1 0 1.955522 -1.047571 -2.898286 34 1 0 5.327434 0.810010 3.345400 35 1 0 7.109003 0.614804 -0.092802 36 1 0 -6.195547 -0.731988 -0.185722 37 1 0 -3.989036 -4.268982 1.656663 38 1 0 -1.138371 0.401016 -0.129048 39 1 0 -1.167928 -3.423161 -0.907791 40 1 0 -1.986149 -1.953006 -1.503339 41 1 0 -4.185765 -0.742842 2.124162 42 1 0 -1.817501 -3.000779 1.381232 43 1 0 -4.129138 -1.122161 -0.900559 44 1 0 -3.842013 -3.500089 -0.498473 45 1 0 0.058859 2.035411 -1.336161 46 1 0 -5.655010 1.348828 1.690576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1764286 0.0682736 0.0563208 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4090.2771898739 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50034064 A.U. after 12 cycles Convg = 0.8923D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005808759 RMS 0.000731143 Step number 32 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 4.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00457 0.00530 0.00682 0.01034 Eigenvalues --- 0.01212 0.01319 0.01426 0.01693 0.02003 Eigenvalues --- 0.02246 0.02299 0.02385 0.02409 0.02593 Eigenvalues --- 0.02659 0.02855 0.02963 0.03091 0.03238 Eigenvalues --- 0.03674 0.04322 0.04374 0.04737 0.04990 Eigenvalues --- 0.05277 0.05369 0.05420 0.05496 0.05553 Eigenvalues --- 0.05596 0.05701 0.05851 0.05950 0.06115 Eigenvalues --- 0.06302 0.07152 0.07571 0.07702 0.08156 Eigenvalues --- 0.09199 0.09834 0.11758 0.12827 0.13611 Eigenvalues --- 0.13846 0.14043 0.14569 0.14925 0.15298 Eigenvalues --- 0.15617 0.15730 0.15867 0.15908 0.16001 Eigenvalues --- 0.16009 0.16018 0.16058 0.16129 0.16214 Eigenvalues --- 0.16441 0.17031 0.17264 0.17452 0.18142 Eigenvalues --- 0.20035 0.20279 0.21273 0.21599 0.22159 Eigenvalues --- 0.22551 0.22679 0.22974 0.23732 0.23968 Eigenvalues --- 0.24394 0.24433 0.24912 0.25005 0.25080 Eigenvalues --- 0.25356 0.25568 0.27323 0.27635 0.28506 Eigenvalues --- 0.32099 0.33917 0.34037 0.34241 0.34250 Eigenvalues --- 0.34312 0.34374 0.37330 0.38662 0.39306 Eigenvalues --- 0.39754 0.41418 0.41692 0.42531 0.44125 Eigenvalues --- 0.45755 0.47140 0.48580 0.50164 0.51105 Eigenvalues --- 0.51344 0.51499 0.54415 0.55374 0.56435 Eigenvalues --- 0.56637 0.59825 0.61067 0.62147 0.64489 Eigenvalues --- 0.67061 0.76727 0.77279 0.77877 0.78526 Eigenvalues --- 0.79702 0.89984 0.94209 0.94275 0.95380 Eigenvalues --- 0.96509 0.97996 0.98393 0.99815 1.00055 Eigenvalues --- 1.00770 1.029831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.23799 -0.11807 0.46134 -0.82160 0.24034 Cosine: 0.853 > 0.670 Length: 0.896 GDIIS step was calculated using 5 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.12879862 RMS(Int)= 0.00491775 Iteration 2 RMS(Cart)= 0.01843077 RMS(Int)= 0.00007519 Iteration 3 RMS(Cart)= 0.00019386 RMS(Int)= 0.00005304 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05279 -0.00290 -0.00401 -0.00539 -0.00940 3.04339 R2 3.07633 0.00452 -0.00548 0.00646 0.00098 3.07731 R3 2.99909 -0.00115 0.00050 -0.00127 -0.00077 2.99832 R4 2.79662 -0.00023 0.00413 0.00065 0.00478 2.80139 R5 3.13520 -0.00581 0.01396 -0.00310 0.01085 3.14605 R6 3.03236 0.00164 0.00110 0.00455 0.00565 3.03801 R7 3.02615 -0.00129 -0.00501 -0.00513 -0.01014 3.01601 R8 2.78015 0.00007 0.00019 0.00042 0.00062 2.78077 R9 3.07197 -0.00118 0.00444 -0.00034 0.00411 3.07607 R10 3.01287 0.00028 -0.00007 -0.00015 -0.00021 3.01266 R11 3.00512 0.00054 -0.00130 0.00107 -0.00023 3.00489 R12 2.81065 -0.00033 0.00011 0.00008 0.00019 2.81085 R13 2.73547 -0.00041 0.00056 -0.00173 -0.00116 2.73431 R14 1.88106 -0.00068 0.00142 -0.00126 0.00016 1.88122 R15 1.86261 -0.00142 0.00561 0.00037 0.00598 1.86859 R16 1.83962 -0.00003 0.00040 0.00020 0.00060 1.84022 R17 1.83774 0.00006 0.00045 0.00023 0.00068 1.83843 R18 2.64999 0.00008 0.00033 0.00080 0.00113 2.65112 R19 1.83338 0.00005 -0.00017 0.00007 -0.00010 1.83328 R20 2.67012 0.00029 -0.00088 0.00109 0.00022 2.67034 R21 1.83205 0.00004 -0.00002 0.00006 0.00004 1.83208 R22 2.68079 0.00016 -0.00019 0.00013 -0.00007 2.68072 R23 2.72637 0.00047 -0.00135 0.00057 -0.00079 2.72558 R24 2.30141 0.00003 0.00009 0.00027 0.00036 2.30178 R25 2.73963 0.00051 -0.00121 0.00088 -0.00033 2.73930 R26 2.59919 -0.00058 0.00076 -0.00126 -0.00045 2.59874 R27 2.63849 -0.00012 -0.00008 -0.00060 -0.00066 2.63783 R28 2.58891 -0.00006 -0.00051 -0.00041 -0.00087 2.58804 R29 2.60730 0.00049 -0.00195 -0.00036 -0.00227 2.60503 R30 1.91787 -0.00020 0.00094 0.00008 0.00102 1.91888 R31 2.70330 0.00011 0.00094 0.00056 0.00146 2.70476 R32 2.43407 0.00008 0.00058 0.00054 0.00111 2.43518 R33 2.61517 -0.00021 0.00033 -0.00043 -0.00015 2.61502 R34 2.46527 0.00024 -0.00026 0.00076 0.00048 2.46575 R35 2.88433 0.00023 0.00220 0.00148 0.00368 2.88801 R36 2.06777 0.00013 -0.00032 0.00034 0.00002 2.06779 R37 2.07022 -0.00011 0.00020 -0.00039 -0.00019 2.07003 R38 2.91676 -0.00010 0.00015 -0.00032 -0.00015 2.91661 R39 2.07293 -0.00006 0.00020 -0.00011 0.00009 2.07302 R40 2.92852 -0.00057 0.00104 -0.00282 -0.00178 2.92674 R41 2.06976 0.00007 0.00011 0.00004 0.00015 2.06992 R42 2.90284 -0.00012 0.00126 -0.00081 0.00046 2.90330 R43 2.07966 -0.00001 -0.00006 -0.00018 -0.00025 2.07941 R44 2.07726 0.00007 0.00032 0.00027 0.00058 2.07784 R45 2.61509 0.00003 -0.00013 0.00019 0.00007 2.61516 R46 2.77041 0.00003 0.00025 -0.00008 0.00014 2.77055 R47 2.05947 -0.00019 0.00096 0.00000 0.00096 2.06043 R48 2.04588 0.00000 0.00027 0.00002 0.00029 2.04618 A1 1.75505 -0.00016 0.00923 0.00268 0.01197 1.76702 A2 1.79823 0.00095 -0.00379 0.00236 -0.00144 1.79679 A3 1.98169 -0.00108 -0.00450 0.00095 -0.00354 1.97815 A4 1.84951 -0.00069 0.00447 -0.00856 -0.00405 1.84546 A5 1.97809 -0.00001 -0.00275 -0.00321 -0.00596 1.97213 A6 2.06686 0.00091 -0.00087 0.00543 0.00453 2.07139 A7 1.70398 0.00172 -0.00778 0.00045 -0.00736 1.69662 A8 1.82285 -0.00181 -0.00376 0.00018 -0.00354 1.81931 A9 1.99534 -0.00026 0.00038 -0.00013 0.00018 1.99552 A10 1.78649 -0.00092 0.00831 -0.00290 0.00538 1.79187 A11 2.03217 0.00008 -0.00416 -0.00060 -0.00486 2.02731 A12 2.07337 0.00110 0.00534 0.00250 0.00783 2.08121 A13 1.82115 0.00056 0.00235 0.00209 0.00444 1.82559 A14 1.76928 -0.00006 -0.00419 0.00089 -0.00331 1.76597 A15 1.95578 -0.00057 -0.00095 -0.00675 -0.00770 1.94808 A16 1.78593 -0.00038 -0.00017 -0.00077 -0.00096 1.78497 A17 2.04198 0.00036 0.00123 0.00347 0.00470 2.04668 A18 2.05512 0.00011 0.00128 0.00127 0.00253 2.05765 A19 2.19867 -0.00522 -0.00171 -0.00410 -0.00581 2.19286 A20 2.22603 -0.00063 -0.00054 -0.01459 -0.01513 2.21091 A21 2.08531 0.00013 0.00093 0.00069 0.00162 2.08694 A22 1.96484 0.00016 0.00200 -0.00217 -0.00017 1.96468 A23 1.95336 0.00006 -0.00339 0.00057 -0.00282 1.95053 A24 1.97470 -0.00026 0.00388 0.00003 0.00391 1.97861 A25 1.95922 -0.00038 0.00308 -0.00280 0.00028 1.95950 A26 1.88537 -0.00017 0.00011 -0.00081 -0.00070 1.88467 A27 1.89618 -0.00003 0.00011 -0.00038 -0.00027 1.89591 A28 1.92203 -0.00012 0.00024 -0.00062 -0.00058 1.92145 A29 2.26145 0.00004 0.00182 -0.00054 0.00101 2.26245 A30 2.18399 0.00004 0.00109 0.00102 0.00183 2.18582 A31 1.82809 -0.00008 -0.00006 0.00003 -0.00011 1.82797 A32 2.01281 0.00022 0.00020 0.00099 0.00104 2.01385 A33 2.13161 -0.00048 0.00243 -0.00238 -0.00033 2.13128 A34 2.12480 0.00024 0.00100 0.00223 0.00284 2.12764 A35 2.12255 0.00000 -0.00114 -0.00040 -0.00153 2.12102 A36 1.83621 -0.00016 -0.00013 -0.00024 -0.00038 1.83583 A37 1.89307 0.00070 0.00483 0.00421 0.00904 1.90211 A38 1.91619 -0.00012 0.00035 0.00132 0.00165 1.91784 A39 1.87635 -0.00028 -0.00369 -0.00201 -0.00568 1.87066 A40 1.92287 -0.00041 -0.00043 -0.00245 -0.00290 1.91997 A41 1.94893 0.00003 -0.00118 -0.00091 -0.00208 1.94685 A42 1.90573 0.00010 0.00010 -0.00007 0.00002 1.90575 A43 1.89629 0.00027 -0.00159 -0.00164 -0.00317 1.89311 A44 1.83038 -0.00013 -0.00138 -0.00072 -0.00214 1.82824 A45 1.94771 -0.00001 0.00119 0.00078 0.00196 1.94968 A46 2.00423 -0.00014 0.00330 -0.00076 0.00256 2.00679 A47 1.88469 -0.00007 0.00026 0.00185 0.00211 1.88680 A48 1.90144 0.00008 -0.00177 0.00044 -0.00133 1.90011 A49 1.92129 0.00035 -0.00028 0.00114 0.00090 1.92219 A50 1.85281 -0.00000 0.00144 -0.00043 0.00092 1.85373 A51 1.87380 -0.00005 0.00112 0.00073 0.00187 1.87567 A52 1.96216 -0.00040 -0.00341 -0.00187 -0.00525 1.95691 A53 1.91436 -0.00002 0.00333 -0.00141 0.00188 1.91624 A54 1.93657 0.00015 -0.00208 0.00202 -0.00003 1.93653 A55 2.00134 -0.00010 -0.00015 -0.00024 -0.00037 2.00097 A56 1.96755 -0.00008 -0.00073 0.00034 -0.00037 1.96719 A57 1.94912 0.00001 0.00028 -0.00046 -0.00019 1.94893 A58 1.75564 0.00010 -0.00004 -0.00093 -0.00102 1.75463 A59 1.88605 0.00001 -0.00012 0.00009 -0.00002 1.88603 A60 1.89207 0.00007 0.00078 0.00127 0.00204 1.89411 A61 1.95372 -0.00005 0.00106 0.00057 0.00164 1.95536 A62 1.87817 -0.00005 0.00125 -0.00066 0.00061 1.87878 A63 1.94992 0.00004 -0.00030 0.00006 -0.00026 1.94966 A64 1.75934 0.00010 0.00155 -0.00085 0.00062 1.75996 A65 1.96109 -0.00007 -0.00205 0.00015 -0.00187 1.95923 A66 1.95175 0.00003 -0.00122 0.00063 -0.00058 1.95118 A67 2.27458 -0.00015 0.00043 -0.00024 0.00004 2.27462 A68 1.86818 0.00023 -0.00027 0.00047 0.00022 1.86841 A69 2.14016 -0.00008 -0.00023 -0.00029 -0.00048 2.13969 A70 2.11089 -0.00009 0.00020 -0.00039 -0.00018 2.11071 A71 2.18682 -0.00005 0.00003 -0.00020 -0.00016 2.18666 A72 1.98547 0.00014 -0.00024 0.00059 0.00032 1.98579 A73 1.91626 -0.00006 0.00021 -0.00028 -0.00006 1.91620 A74 2.27027 0.00007 -0.00042 0.00054 0.00009 2.27036 A75 2.09665 -0.00001 0.00019 -0.00027 -0.00005 2.09661 A76 2.20773 -0.00028 0.00111 -0.00058 0.00062 2.20835 A77 1.98370 0.00013 0.00097 0.00096 0.00188 1.98558 A78 2.09175 0.00015 -0.00207 -0.00038 -0.00250 2.08925 A79 1.97603 0.00007 0.00025 0.00002 0.00033 1.97635 A80 2.10293 0.00002 -0.00050 0.00077 0.00024 2.10317 A81 2.20413 -0.00009 0.00025 -0.00079 -0.00057 2.20356 D1 -2.48297 0.00008 0.12814 0.05083 0.17892 -2.30404 D2 1.89271 0.00060 0.12141 0.05844 0.17991 2.07262 D3 -0.36446 -0.00056 0.12845 0.04912 0.17755 -0.18691 D4 -2.36152 -0.00070 -0.05920 -0.02846 -0.08769 -2.44921 D5 -0.49452 0.00006 -0.05878 -0.02738 -0.08615 -0.58067 D6 1.80061 0.00069 -0.05829 -0.02971 -0.08798 1.71263 D7 2.40571 0.00056 0.00432 0.00832 0.01260 2.41832 D8 0.57000 0.00061 -0.00593 0.00728 0.00139 0.57139 D9 -1.67384 0.00054 -0.00548 0.01528 0.00979 -1.66405 D10 -2.19860 -0.00035 -0.08380 -0.03548 -0.11928 -2.31788 D11 -0.36739 -0.00118 -0.07820 -0.03836 -0.11655 -0.48394 D12 1.92725 -0.00142 -0.07397 -0.03499 -0.10898 1.81828 D13 -2.82463 -0.00108 0.01110 0.00574 0.01674 -2.80790 D14 1.59672 0.00054 0.01530 0.00602 0.02134 1.61806 D15 -0.69439 -0.00020 0.00415 0.00560 0.00983 -0.68455 D16 0.99018 -0.00187 -0.08666 -0.02216 -0.10882 0.88136 D17 2.75907 -0.00081 -0.09344 -0.02253 -0.11603 2.64304 D18 -1.25820 -0.00071 -0.08786 -0.02409 -0.11189 -1.37009 D19 -2.16889 -0.00031 0.06240 0.01512 0.07754 -2.09135 D20 2.26367 -0.00005 0.06332 0.01507 0.07839 2.34206 D21 0.05692 0.00018 0.06500 0.01667 0.08165 0.13857 D22 1.33992 0.00007 -0.05397 -0.00627 -0.06023 1.27969 D23 -3.10509 0.00005 -0.05784 -0.00495 -0.06279 3.11531 D24 -0.83168 0.00013 -0.05542 -0.00143 -0.05684 -0.88852 D25 -2.62229 0.00045 -0.02289 0.00437 -0.01853 -2.64082 D26 1.78266 -0.00003 -0.02411 0.00211 -0.02200 1.76066 D27 -0.48264 -0.00026 -0.02653 -0.00279 -0.02932 -0.51196 D28 2.56468 -0.00032 -0.06017 -0.02581 -0.08596 2.47872 D29 0.46272 -0.00018 -0.06278 -0.02620 -0.08900 0.37373 D30 -1.60850 -0.00006 -0.06095 -0.02568 -0.08663 -1.69513 D31 1.42712 -0.00003 0.00556 0.00352 0.00910 1.43622 D32 -2.86093 -0.00002 0.00490 0.00240 0.00729 -2.85364 D33 -0.72569 0.00002 0.00560 0.00396 0.00956 -0.71613 D34 -1.31591 0.00010 0.00060 0.00485 0.00542 -1.31049 D35 3.04971 0.00003 -0.00241 0.00593 0.00356 3.05326 D36 0.90088 -0.00000 -0.00154 0.00556 0.00402 0.90490 D37 -2.53440 0.00007 -0.01667 0.00405 -0.01263 -2.54703 D38 -0.38332 -0.00002 -0.01440 0.00185 -0.01254 -0.39586 D39 1.67269 -0.00001 -0.01670 0.00235 -0.01439 1.65830 D40 2.05807 -0.00026 0.01426 -0.00675 0.00752 2.06558 D41 -0.06988 0.00002 0.01767 -0.00488 0.01279 -0.05709 D42 -2.14216 -0.00012 0.01877 -0.00737 0.01141 -2.13075 D43 0.47922 -0.00018 -0.01590 -0.02027 -0.03622 0.44300 D44 -1.56360 -0.00012 -0.01514 -0.01776 -0.03289 -1.59649 D45 2.59449 -0.00008 -0.01524 -0.01920 -0.03446 2.56003 D46 -2.83469 -0.00021 0.00571 -0.01578 -0.01007 -2.84476 D47 1.40567 -0.00015 0.00647 -0.01327 -0.00674 1.39893 D48 -0.71942 -0.00011 0.00638 -0.01470 -0.00832 -0.72773 D49 -0.17232 -0.00003 0.01422 0.00234 0.01655 -0.15577 D50 2.99393 0.00003 0.01969 0.00528 0.02496 3.01888 D51 3.11479 -0.00001 -0.00410 -0.00155 -0.00565 3.10914 D52 -0.00215 0.00005 0.00137 0.00139 0.00276 0.00061 D53 -2.99949 -0.00002 -0.01872 -0.00358 -0.02229 -3.02178 D54 0.15668 0.00003 -0.01868 -0.00359 -0.02226 0.13443 D55 0.00501 -0.00004 -0.00136 -0.00008 -0.00145 0.00356 D56 -3.12201 0.00001 -0.00132 -0.00009 -0.00141 -3.12342 D57 -3.09463 0.00015 0.00298 0.00753 0.01050 -3.08413 D58 0.01897 0.00008 -0.00324 0.00421 0.00097 0.01994 D59 -0.12907 0.00007 0.02157 0.01300 0.03460 -0.09447 D60 2.98454 0.00001 0.01536 0.00968 0.02507 3.00960 D61 -0.04119 -0.00009 0.00271 -0.00341 -0.00069 -0.04188 D62 3.10452 -0.00021 0.00186 -0.00475 -0.00288 3.10164 D63 -3.00751 0.00006 -0.01603 -0.00835 -0.02438 -3.03189 D64 0.13820 -0.00006 -0.01688 -0.00969 -0.02657 0.11163 D65 -3.12620 -0.00006 0.00355 -0.00563 -0.00209 -3.12829 D66 0.01832 -0.00011 0.00567 -0.00364 0.00202 0.02034 D67 0.02171 0.00011 -0.00429 0.00338 -0.00092 0.02079 D68 -3.12424 0.00024 -0.00339 0.00479 0.00140 -3.12283 D69 0.00402 0.00002 0.00018 0.00212 0.00230 0.00633 D70 -3.13497 0.00013 -0.00139 0.00836 0.00696 -3.12802 D71 -0.00559 0.00001 0.00074 -0.00125 -0.00050 -0.00609 D72 3.12042 -0.00005 0.00069 -0.00123 -0.00053 3.11988 D73 0.78161 0.00015 -0.03585 0.00218 -0.03365 0.74796 D74 2.84328 0.00012 -0.03643 0.00121 -0.03523 2.80804 D75 -1.27646 0.00002 -0.03906 0.00146 -0.03761 -1.31407 D76 2.87941 0.00018 -0.03272 0.00493 -0.02776 2.85165 D77 -1.34211 0.00016 -0.03329 0.00396 -0.02935 -1.37145 D78 0.82134 0.00005 -0.03593 0.00421 -0.03173 0.78962 D79 -1.28291 0.00004 -0.03369 0.00254 -0.03112 -1.31403 D80 0.77876 0.00002 -0.03427 0.00157 -0.03271 0.74606 D81 2.94221 -0.00009 -0.03690 0.00182 -0.03509 2.90713 D82 2.79254 -0.00004 0.00395 0.00159 0.00552 2.79806 D83 0.67667 0.00004 0.00493 0.00191 0.00680 0.68347 D84 -1.30442 -0.00009 0.00412 0.00088 0.00499 -1.29943 D85 -1.41065 0.00013 0.00293 -0.00136 0.00157 -1.40908 D86 2.75666 0.00021 0.00392 -0.00104 0.00286 2.75952 D87 0.77557 0.00008 0.00311 -0.00206 0.00104 0.77662 D88 0.70531 0.00001 0.00420 0.00085 0.00505 0.71037 D89 -1.41056 0.00009 0.00519 0.00117 0.00634 -1.40422 D90 2.89154 -0.00004 0.00437 0.00015 0.00452 2.89606 D91 -1.50309 0.00003 -0.01621 0.00693 -0.00927 -1.51236 D92 0.48898 0.00001 -0.01357 0.00595 -0.00760 0.48138 D93 2.56934 0.00007 -0.01502 0.00626 -0.00875 2.56059 D94 2.67843 -0.00017 -0.01483 0.00688 -0.00794 2.67050 D95 -1.61269 -0.00018 -0.01219 0.00591 -0.00626 -1.61895 D96 0.46768 -0.00012 -0.01364 0.00622 -0.00741 0.46026 D97 0.52736 0.00004 -0.01511 0.00858 -0.00655 0.52081 D98 2.51943 0.00003 -0.01247 0.00761 -0.00487 2.51456 D99 -1.68339 0.00009 -0.01392 0.00792 -0.00603 -1.68942 D100 -0.77871 -0.00007 0.00815 -0.00420 0.00394 -0.77476 D101 -2.82710 -0.00004 0.00580 -0.00421 0.00159 -2.82551 D102 1.36899 -0.00003 0.00785 -0.00418 0.00367 1.37267 D103 1.36098 -0.00016 0.00759 -0.00490 0.00270 1.36368 D104 -0.68741 -0.00014 0.00524 -0.00490 0.00035 -0.68706 D105 -2.77450 -0.00013 0.00729 -0.00488 0.00243 -2.77207 D106 -2.94570 -0.00008 0.00772 -0.00477 0.00294 -2.94276 D107 1.28909 -0.00006 0.00537 -0.00478 0.00059 1.28968 D108 -0.79800 -0.00005 0.00742 -0.00475 0.00267 -0.79534 D109 -0.00106 -0.00005 -0.00101 -0.00222 -0.00323 -0.00429 D110 3.13824 -0.00015 0.00037 -0.00773 -0.00735 3.13089 D111 -3.12033 0.00001 0.00394 0.00044 0.00437 -3.11596 D112 0.01897 -0.00009 0.00533 -0.00508 0.00025 0.01921 D113 -0.03681 -0.00008 -0.00219 -0.00024 -0.00243 -0.03924 D114 3.10760 0.00004 -0.00390 0.00654 0.00264 3.11024 D115 3.10170 -0.00002 -0.00442 -0.00233 -0.00674 3.09496 D116 -0.03707 0.00009 -0.00613 0.00445 -0.00168 -0.03875 Item Value Threshold Converged? Maximum Force 0.005809 0.002500 NO RMS Force 0.000731 0.001667 YES Maximum Displacement 0.574435 0.010000 NO RMS Displacement 0.119691 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.913766 0.000000 3 P 2.909988 5.531940 0.000000 4 O 1.610494 1.664819 3.983664 0.000000 5 O 1.628443 3.958921 1.627787 2.503627 0.000000 6 O 3.868050 1.607644 6.386773 2.455170 4.955441 7 O 1.586640 3.854230 3.144814 2.501250 2.563361 8 O 3.081672 1.596004 5.965702 2.574085 4.496071 9 O 3.886349 6.395528 1.594230 5.040919 2.549394 10 O 3.929455 6.075269 1.590121 4.502431 2.486388 11 O 9.282695 7.095661 11.605419 7.945656 10.364382 12 O 8.589586 6.209664 10.648008 7.041025 9.345922 13 O 6.020833 4.262556 8.086524 4.644731 6.918341 14 O 1.482434 3.178041 3.765832 2.585157 2.595289 15 O 3.830433 1.471520 6.071308 2.637418 4.450634 16 O 3.154822 5.986228 1.487436 4.420729 2.578001 17 O 8.232809 8.243093 9.971376 8.044057 9.488206 18 N 7.281551 5.977721 9.330508 6.223296 8.362623 19 N 5.118991 4.369967 7.339686 4.383295 6.388939 20 N 5.953275 6.095238 7.873121 5.828899 7.274516 21 N 8.611445 7.778394 10.514186 7.855492 9.762810 22 C 5.267462 2.640868 7.780237 3.826699 6.310839 23 C 7.270758 5.528238 9.356706 5.975968 8.245506 24 C 6.161959 3.837019 8.375569 4.641254 7.027799 25 C 7.889395 5.711008 10.238242 6.545069 8.973671 26 C 7.621258 5.152688 9.914854 6.127910 8.550978 27 C 6.445572 5.526516 8.537683 5.621183 7.640243 28 C 7.223844 7.074856 9.092386 6.915298 8.493889 29 C 7.383015 6.761255 9.343455 6.757993 8.598611 30 C 4.901323 4.827661 7.026948 4.607037 6.253629 31 C 8.519494 7.350488 10.469114 7.549314 9.601868 32 H 2.172735 4.763772 2.605433 3.301296 2.586058 33 H 2.673304 2.166784 5.465601 2.681130 4.060337 34 H 4.640149 6.869828 2.155805 5.251384 3.325078 35 H 3.889389 6.451718 2.172847 5.216074 2.861411 36 H 9.540844 7.494548 11.906469 8.305475 10.709434 37 H 8.691302 6.217478 10.682254 7.101164 9.340880 38 H 4.519156 3.475407 6.816587 3.559311 5.731940 39 H 5.536733 2.675856 8.004135 4.078930 6.454187 40 H 5.689148 3.160207 8.372803 4.424052 6.918520 41 H 8.021315 6.341675 9.898828 6.687834 8.854255 42 H 6.212009 3.966511 8.168411 4.621542 6.839732 43 H 7.510308 5.342231 10.032452 6.278180 8.738430 44 H 7.893615 5.208898 10.329239 6.421664 8.877195 45 H 3.946188 4.239595 6.149328 3.882461 5.362746 46 H 9.405107 8.079702 11.310424 8.339501 10.424711 6 7 8 9 10 6 O 0.000000 7 O 4.262452 0.000000 8 O 2.501397 3.865652 0.000000 9 O 7.495955 4.455526 6.730080 0.000000 10 O 6.746332 4.113919 6.848115 2.479445 0.000000 11 O 5.587729 9.142094 7.488909 12.902881 11.694988 12 O 4.871726 8.769287 7.113105 11.838943 10.486840 13 O 2.686317 5.884842 5.066425 9.425369 8.096239 14 O 4.425721 2.640604 2.728475 4.259014 5.024382 15 O 2.614493 5.044914 2.647131 6.691591 6.450674 16 O 6.648834 2.679489 6.157874 2.631868 2.637057 17 O 7.199656 7.024075 7.818003 11.390207 10.542056 18 N 4.418242 6.702315 6.310431 10.779691 9.467171 19 N 3.156595 4.436020 4.378613 8.736389 7.784489 20 N 5.252429 4.820116 5.637833 9.247092 8.554703 21 N 6.334531 7.707115 7.811646 12.013133 10.752441 22 C 1.446935 5.697622 3.366250 8.839116 8.058531 23 C 3.921822 6.979176 6.123467 10.738338 9.377702 24 C 2.422363 6.385806 4.763693 9.559441 8.403850 25 C 4.187859 7.802392 6.152577 11.515587 10.368544 26 C 3.782595 7.815156 5.871834 11.086945 9.949287 27 C 4.125732 5.708430 5.616413 9.983609 8.851750 28 C 5.992083 6.104507 6.737504 10.523481 9.632210 29 C 5.442227 6.438901 6.674399 10.813699 9.709357 30 C 3.982709 3.945307 4.492263 8.396370 7.677286 31 C 5.803770 7.796784 7.591433 11.957463 10.587553 32 H 5.211503 0.995497 4.797378 3.949049 3.646673 33 H 3.345656 3.621390 0.988814 6.074726 6.509754 34 H 7.415241 4.538340 7.608337 3.007636 0.972854 35 H 7.644211 4.504993 6.563453 0.973800 3.371265 36 H 5.982052 9.281459 7.717783 13.232167 12.076562 37 H 5.050110 9.026561 7.235429 11.790208 10.464234 38 H 2.188227 4.092693 3.739391 8.176199 7.198173 39 H 2.089968 6.232058 3.514101 8.912915 8.260186 40 H 2.056682 6.007684 3.366996 9.428430 8.799644 41 H 4.759491 7.708449 7.083927 11.306530 9.757607 42 H 2.798987 6.558037 5.174678 9.309464 8.020439 43 H 3.900450 7.424005 5.515363 11.270551 10.330972 44 H 4.043205 8.240852 5.794243 11.400112 10.457842 45 H 3.743841 3.013276 3.777101 7.448586 6.944853 46 H 6.491880 8.743158 8.424674 12.801714 11.328507 11 12 13 14 15 11 O 0.000000 12 O 2.698042 0.000000 13 O 3.605565 3.095167 0.000000 14 O 9.841109 9.276909 6.870691 0.000000 15 O 7.613844 6.304833 4.998674 3.942959 0.000000 16 O 11.617899 10.983355 8.181646 3.971704 6.813384 17 O 7.226552 8.856202 6.434351 8.766913 9.644413 18 N 3.213083 4.306494 2.327309 8.073752 6.984152 19 N 5.124386 5.726818 2.839129 5.810913 5.688660 20 N 6.889209 7.973397 5.172109 6.464519 7.538839 21 N 4.594292 6.338423 4.554682 9.349779 8.946788 22 C 4.548297 3.751131 2.435838 5.679968 3.094556 23 C 2.481171 2.885097 1.418576 8.066649 6.281652 24 C 3.652942 2.457142 1.442316 6.835228 4.208156 25 C 1.402912 2.381898 2.347199 8.458874 6.291117 26 C 2.448045 1.413082 2.392939 8.182293 5.400759 27 C 4.333936 5.380053 2.839645 7.176947 6.735778 28 C 6.376952 7.808778 5.271901 7.805396 8.461015 29 C 5.028896 6.488263 4.169158 8.072613 8.032818 30 C 6.360233 7.096100 4.191326 5.473061 6.264961 31 C 3.484537 5.105103 3.654793 9.310460 8.375064 32 H 10.015074 9.617527 6.707087 3.153164 5.860839 33 H 8.463527 8.057910 5.933543 1.914411 3.035105 34 H 12.154734 11.017554 8.554599 5.769330 7.330880 35 H 13.119304 12.178673 9.730171 3.932777 6.786506 36 H 0.970129 3.652634 4.063311 10.058896 8.145489 37 H 3.595769 0.969495 3.658856 9.352936 6.086780 38 H 5.082772 5.219926 2.256181 5.267888 4.741161 39 H 5.171770 4.000590 3.363791 5.812283 2.581121 40 H 4.227708 4.074128 2.839283 5.922844 3.772585 41 H 2.619708 2.702506 2.089726 8.920344 6.983959 42 H 4.418698 2.557662 2.056338 6.989254 4.065206 43 H 2.078180 3.318526 2.692643 7.927916 6.040664 44 H 2.894550 2.086902 3.304043 8.273157 5.291600 45 H 7.088003 7.552298 4.610874 4.438770 5.710033 46 H 3.206884 4.903468 4.102474 10.225655 8.989894 16 17 18 19 20 16 O 0.000000 17 O 9.057078 0.000000 18 N 9.071781 4.605113 0.000000 19 N 6.958415 4.076718 2.490861 0.000000 20 N 7.059819 2.307528 4.099298 2.382370 0.000000 21 N 9.962018 3.061687 2.255706 3.569244 3.770511 22 C 8.091719 7.637285 4.245559 3.721496 5.955361 23 C 9.328323 6.021193 1.449575 3.191277 5.251445 24 C 8.675498 7.613534 3.527453 3.849509 6.220748 25 C 10.282515 6.739923 2.524484 3.990776 5.999034 26 C 10.180559 8.006082 3.691529 4.704544 6.952659 27 C 8.128844 3.606182 1.375195 1.369533 2.740532 28 C 8.298323 1.218047 3.610572 2.859885 1.431299 29 C 8.745052 2.386690 2.218651 2.415100 2.426976 30 C 6.405016 3.471743 3.658197 1.378522 1.288643 31 C 10.094419 4.272082 1.395882 3.546299 4.501335 32 H 1.789901 7.448537 7.448675 5.229465 5.353273 33 H 5.659347 8.266742 7.140552 5.048105 6.024819 34 H 2.742754 10.614555 9.772168 8.140853 8.744827 35 H 2.853455 11.400222 11.017380 8.851916 9.229504 36 H 11.803607 6.630683 3.106482 5.047977 6.532926 37 H 11.144597 9.700732 5.169749 6.369022 8.681249 38 H 6.629056 5.087257 2.807035 1.015430 3.283928 39 H 8.484399 8.703812 5.286330 4.784433 6.971966 40 H 8.545881 7.169274 4.082806 3.538076 5.590305 41 H 9.910449 6.615061 2.071960 4.100452 6.056197 42 H 8.623102 8.445245 4.313400 4.615056 6.994242 43 H 10.007152 6.277285 2.663389 3.567153 5.433494 44 H 10.648019 8.603253 4.543210 5.304401 7.487591 45 H 5.534676 4.364221 4.542686 2.073785 2.059598 46 H 11.000850 5.193077 2.157612 4.539660 5.580305 21 22 23 24 25 21 N 0.000000 22 C 6.313940 0.000000 23 C 3.633765 3.417522 0.000000 24 C 5.763668 1.528269 2.344846 0.000000 25 C 4.400834 3.210987 1.543402 2.377799 0.000000 26 C 5.789943 2.552837 2.368417 1.548762 1.536362 27 C 2.264250 4.321304 2.556429 4.040349 3.467943 28 C 2.583999 6.446022 4.974150 6.438219 5.736382 29 C 1.383811 5.658325 3.639914 5.384150 4.461541 30 C 4.073348 4.780095 4.541815 5.139611 5.285802 31 C 1.304819 5.584583 2.526796 4.806968 3.340776 32 H 8.319501 6.652037 7.783856 7.270691 8.691922 33 H 8.537965 4.316511 7.025113 5.683807 7.122485 34 H 10.916611 8.738113 9.772864 8.988786 10.860279 35 H 12.193354 8.986674 11.023831 9.834298 11.723599 36 H 4.041765 5.051679 2.824183 4.311659 1.936423 37 H 7.261157 3.905852 3.725809 2.744741 3.233669 38 H 4.355269 2.882896 3.032535 3.095662 3.796111 39 H 7.379670 1.094229 4.335129 2.162681 3.946705 40 H 5.955577 1.095412 3.462021 2.182925 2.959685 41 H 3.955861 4.237202 1.096995 2.914836 2.163461 42 H 6.566583 2.160804 3.073385 1.095352 3.285312 43 H 4.329285 2.980959 2.155459 2.694810 1.100375 44 H 6.540922 2.629381 3.345502 2.213049 2.196315 45 H 5.156501 4.774297 5.222425 5.376485 5.904452 46 H 2.132140 6.103467 2.796724 5.131674 3.449842 26 27 28 29 30 26 C 0.000000 27 C 4.528440 0.000000 28 C 6.918032 2.470081 0.000000 29 C 5.711292 1.383882 1.466111 0.000000 30 C 6.029690 2.322640 2.374457 2.707275 0.000000 31 C 4.695676 2.194575 3.577111 2.136213 4.442651 32 H 8.719064 6.437751 6.625042 7.061403 4.637516 33 H 6.841116 6.349719 7.240106 7.332884 4.946510 34 H 10.524279 9.140657 9.774011 9.901923 7.971217 35 H 11.335183 10.146239 10.563496 10.941792 8.413562 36 H 3.261534 4.121676 5.887189 4.580969 6.167759 37 H 1.952413 6.167032 8.619113 7.339211 7.723103 38 H 4.182986 2.094103 3.870860 3.336957 2.100242 39 H 2.951440 5.414697 7.516284 6.747742 5.774808 40 H 2.696069 4.064286 6.026892 5.291770 4.517739 41 H 2.754485 3.342266 5.647035 4.245133 5.421431 42 H 2.193598 4.862292 7.260961 6.212244 5.869704 43 H 2.155335 3.208539 5.274089 4.167209 4.734955 44 H 1.099546 5.246884 7.526820 6.405413 6.546670 45 H 6.432735 3.283024 3.367282 3.796021 1.090332 46 H 4.766302 3.223132 4.605984 3.194171 5.507259 31 32 33 34 35 31 C 0.000000 32 H 8.475948 0.000000 33 H 8.401859 4.451534 0.000000 34 H 10.811549 3.925173 7.283903 0.000000 35 H 12.195510 4.030248 5.805134 3.882440 0.000000 36 H 3.087719 10.142958 8.673649 12.504350 13.408153 37 H 6.038958 9.869727 8.151955 11.039727 12.149392 38 H 4.078541 4.958214 4.465631 7.638171 8.330799 39 H 6.605352 7.173248 4.399463 9.015063 9.050117 40 H 5.327436 6.991506 4.355759 9.463113 9.485924 41 H 2.711148 8.453776 7.972444 10.100258 11.667094 42 H 5.563866 7.382558 6.019282 8.616530 9.668853 43 H 3.525297 8.347954 6.480837 10.851771 11.390554 44 H 5.520093 9.184195 6.766782 11.100057 11.583707 45 H 5.456013 3.747640 4.075152 7.292258 7.407374 46 H 1.082790 9.421766 9.273558 11.547123 13.081214 36 37 38 39 40 36 H 0.000000 37 H 4.558195 0.000000 38 H 5.192306 5.749404 0.000000 39 H 5.764699 3.899140 3.916451 0.000000 40 H 4.574233 4.374433 2.920728 1.784744 0.000000 41 H 3.069145 3.556370 3.946516 5.045985 4.420997 42 H 5.172706 2.527146 3.773141 2.407496 3.072420 43 H 2.218133 4.058815 3.457835 3.773506 2.381263 44 H 3.644930 2.294033 4.765559 2.717475 2.578013 45 H 6.979608 8.076199 2.360763 5.656067 4.595122 46 H 2.837482 5.856570 4.959548 7.053281 5.892384 41 42 43 44 45 41 H 0.000000 42 H 3.343905 0.000000 43 H 3.048493 3.753982 0.000000 44 H 3.816270 2.807747 2.429587 0.000000 45 H 6.127076 6.014513 5.316892 6.864782 0.000000 46 H 2.604926 5.806714 3.876773 5.610061 6.501966 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.261072 -0.019215 -0.626648 2 15 0 1.129954 -1.952165 -1.087158 3 15 0 5.496301 0.629674 1.119984 4 8 0 2.066410 -0.972934 -0.119802 5 8 0 4.440688 -0.399334 0.429687 6 8 0 -0.297653 -1.527953 -0.481763 7 8 0 2.761220 1.428143 -0.211041 8 8 0 1.138060 -1.224226 -2.507464 9 8 0 6.928831 0.109769 0.651874 10 8 0 5.443301 0.154517 2.636527 11 8 0 -5.847279 -1.626751 0.162135 12 8 0 -4.334217 -3.448124 1.455455 13 8 0 -2.414627 -1.046240 1.100221 14 8 0 3.647112 -0.260751 -2.037408 15 8 0 1.468051 -3.382257 -1.010364 16 8 0 5.154872 2.046456 0.822293 17 8 0 -3.233045 5.036884 -0.830235 18 7 0 -3.828405 0.782372 0.828601 19 7 0 -1.672232 1.307966 -0.302353 20 7 0 -1.478348 3.556754 -1.064620 21 7 0 -4.774939 2.818155 0.609809 22 6 0 -1.444060 -2.386537 -0.687210 23 6 0 -3.773826 -0.640118 1.102111 24 6 0 -2.298682 -2.386373 0.579765 25 6 0 -4.452535 -1.534063 0.042722 26 6 0 -3.744282 -2.871330 0.308247 27 6 0 -2.933302 1.581318 0.156560 28 6 0 -2.796982 3.915724 -0.639223 29 6 0 -3.518931 2.828681 0.029066 30 6 0 -1.010937 2.369934 -0.881349 31 6 0 -4.926891 1.608065 1.073645 32 1 0 3.491367 1.991449 0.163905 33 1 0 2.056116 -1.003058 -2.800743 34 1 0 5.636798 0.878617 3.256754 35 1 0 7.122101 0.300117 -0.283380 36 1 0 -6.236859 -0.847210 -0.264120 37 1 0 -3.953369 -4.329534 1.589589 38 1 0 -1.205863 0.427341 -0.107172 39 1 0 -1.111183 -3.403910 -0.914107 40 1 0 -1.996659 -1.988681 -1.545273 41 1 0 -4.249352 -0.818819 2.074397 42 1 0 -1.818595 -2.998250 1.351075 43 1 0 -4.153189 -1.171399 -0.952110 44 1 0 -3.801903 -3.543292 -0.560171 45 1 0 0.004202 2.133637 -1.201475 46 1 0 -5.787277 1.232448 1.613166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1797533 0.0664512 0.0547592 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4077.3366289610 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50084625 A.U. after 13 cycles Convg = 0.3931D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005092399 RMS 0.000648528 Step number 33 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 5.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00466 0.00505 0.00687 0.01045 Eigenvalues --- 0.01216 0.01319 0.01427 0.01685 0.01999 Eigenvalues --- 0.02228 0.02299 0.02385 0.02410 0.02596 Eigenvalues --- 0.02680 0.02848 0.02959 0.03092 0.03255 Eigenvalues --- 0.03678 0.04354 0.04379 0.04710 0.05052 Eigenvalues --- 0.05276 0.05372 0.05422 0.05495 0.05541 Eigenvalues --- 0.05598 0.05709 0.05839 0.05942 0.06113 Eigenvalues --- 0.06555 0.07109 0.07536 0.07573 0.08166 Eigenvalues --- 0.09193 0.09832 0.11793 0.12826 0.13547 Eigenvalues --- 0.13857 0.13981 0.14637 0.14922 0.15297 Eigenvalues --- 0.15648 0.15772 0.15881 0.15917 0.15997 Eigenvalues --- 0.16005 0.16018 0.16075 0.16153 0.16210 Eigenvalues --- 0.16552 0.17016 0.17338 0.17440 0.18110 Eigenvalues --- 0.20164 0.20326 0.21273 0.21602 0.22223 Eigenvalues --- 0.22540 0.22645 0.23085 0.23739 0.23952 Eigenvalues --- 0.24403 0.24569 0.24979 0.25009 0.25249 Eigenvalues --- 0.25403 0.26437 0.27327 0.27775 0.28800 Eigenvalues --- 0.32313 0.33919 0.34036 0.34239 0.34251 Eigenvalues --- 0.34320 0.34374 0.37264 0.38584 0.39347 Eigenvalues --- 0.39816 0.41376 0.41701 0.42621 0.44137 Eigenvalues --- 0.45797 0.46993 0.48606 0.50160 0.51105 Eigenvalues --- 0.51334 0.51499 0.54395 0.55432 0.56525 Eigenvalues --- 0.56593 0.59844 0.60647 0.61663 0.64590 Eigenvalues --- 0.66991 0.71260 0.76985 0.77466 0.78156 Eigenvalues --- 0.79733 0.90364 0.94164 0.94309 0.95298 Eigenvalues --- 0.96084 0.98249 0.98678 0.99791 1.00014 Eigenvalues --- 1.00552 1.026351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.01723 0.18824 -0.37856 0.21446 -0.13944 DIIS coeff's: 0.09807 Cosine: 0.940 > 0.620 Length: 0.830 GDIIS step was calculated using 6 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.05009413 RMS(Int)= 0.00086196 Iteration 2 RMS(Cart)= 0.00379124 RMS(Int)= 0.00001618 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00001596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04339 -0.00202 -0.00221 -0.00356 -0.00576 3.03763 R2 3.07731 0.00505 -0.00275 0.00841 0.00565 3.08297 R3 2.99832 -0.00288 -0.00050 -0.00295 -0.00345 2.99486 R4 2.80139 -0.00023 0.00166 0.00039 0.00205 2.80345 R5 3.14605 -0.00509 0.00487 -0.00464 0.00023 3.14628 R6 3.03801 0.00020 -0.00011 0.00340 0.00329 3.04130 R7 3.01601 -0.00013 -0.00176 -0.00336 -0.00512 3.01089 R8 2.78077 -0.00022 0.00010 -0.00011 -0.00001 2.78076 R9 3.07607 -0.00126 0.00149 -0.00106 0.00043 3.07650 R10 3.01266 0.00019 -0.00004 -0.00005 -0.00009 3.01257 R11 3.00489 0.00039 -0.00095 0.00115 0.00020 3.00510 R12 2.81085 -0.00041 -0.00021 0.00006 -0.00014 2.81070 R13 2.73431 -0.00063 0.00042 -0.00187 -0.00145 2.73286 R14 1.88122 -0.00068 0.00018 -0.00093 -0.00075 1.88046 R15 1.86859 -0.00052 0.00183 0.00088 0.00270 1.87129 R16 1.84022 -0.00018 0.00010 -0.00011 -0.00001 1.84020 R17 1.83843 -0.00022 0.00011 -0.00001 0.00010 1.83853 R18 2.65112 -0.00013 0.00016 0.00032 0.00048 2.65160 R19 1.83328 0.00005 -0.00003 0.00001 -0.00002 1.83326 R20 2.67034 0.00017 -0.00013 0.00081 0.00068 2.67102 R21 1.83208 0.00004 -0.00002 0.00000 -0.00002 1.83206 R22 2.68072 0.00006 0.00008 0.00019 0.00028 2.68100 R23 2.72558 0.00040 -0.00012 0.00098 0.00085 2.72643 R24 2.30178 -0.00027 0.00012 -0.00012 0.00000 2.30178 R25 2.73930 0.00087 -0.00004 0.00141 0.00138 2.74067 R26 2.59874 -0.00008 0.00002 0.00009 0.00013 2.59887 R27 2.63783 0.00005 -0.00005 -0.00021 -0.00025 2.63758 R28 2.58804 0.00022 -0.00016 0.00044 0.00029 2.58833 R29 2.60503 0.00068 -0.00034 0.00007 -0.00027 2.60476 R30 1.91888 -0.00066 0.00028 -0.00033 -0.00005 1.91883 R31 2.70476 -0.00032 0.00004 0.00029 0.00032 2.70509 R32 2.43518 -0.00041 0.00021 0.00006 0.00026 2.43544 R33 2.61502 -0.00019 -0.00001 -0.00008 -0.00010 2.61492 R34 2.46575 -0.00003 -0.00001 0.00017 0.00015 2.46590 R35 2.88801 -0.00032 0.00090 0.00157 0.00247 2.89048 R36 2.06779 0.00005 -0.00010 0.00003 -0.00007 2.06772 R37 2.07003 -0.00009 -0.00005 -0.00030 -0.00035 2.06968 R38 2.91661 -0.00007 -0.00007 0.00018 0.00012 2.91672 R39 2.07302 -0.00005 0.00001 -0.00010 -0.00010 2.07292 R40 2.92674 -0.00017 -0.00016 -0.00223 -0.00241 2.92433 R41 2.06992 0.00002 0.00001 0.00014 0.00015 2.07006 R42 2.90330 0.00004 0.00033 -0.00042 -0.00009 2.90322 R43 2.07941 0.00000 -0.00006 -0.00008 -0.00015 2.07926 R44 2.07784 -0.00005 0.00008 -0.00004 0.00004 2.07788 R45 2.61516 0.00012 0.00005 -0.00008 -0.00002 2.61514 R46 2.77055 -0.00002 0.00005 -0.00001 0.00003 2.77058 R47 2.06043 -0.00027 0.00015 -0.00055 -0.00040 2.06003 R48 2.04618 -0.00010 0.00008 0.00012 0.00019 2.04637 A1 1.76702 -0.00058 0.00355 0.00200 0.00557 1.77259 A2 1.79679 0.00039 -0.00044 -0.00129 -0.00175 1.79504 A3 1.97815 -0.00069 -0.00390 0.00161 -0.00229 1.97587 A4 1.84546 0.00131 0.00178 0.00030 0.00209 1.84755 A5 1.97213 -0.00006 0.00032 -0.00629 -0.00596 1.96617 A6 2.07139 -0.00031 -0.00054 0.00379 0.00324 2.07463 A7 1.69662 0.00035 -0.00147 -0.00430 -0.00577 1.69085 A8 1.81931 -0.00084 -0.00483 0.00415 -0.00065 1.81866 A9 1.99552 0.00020 0.00027 -0.00005 0.00022 1.99574 A10 1.79187 0.00047 0.00392 0.00028 0.00415 1.79602 A11 2.02731 0.00016 -0.00053 -0.00038 -0.00097 2.02634 A12 2.08121 -0.00028 0.00196 -0.00009 0.00185 2.08306 A13 1.82559 0.00030 0.00153 0.00160 0.00312 1.82871 A14 1.76597 -0.00032 -0.00199 -0.00040 -0.00239 1.76358 A15 1.94808 0.00079 -0.00035 0.00147 0.00111 1.94919 A16 1.78497 -0.00004 -0.00056 -0.00034 -0.00090 1.78407 A17 2.04668 -0.00026 0.00034 -0.00029 0.00005 2.04672 A18 2.05765 -0.00046 0.00084 -0.00181 -0.00098 2.05668 A19 2.19286 -0.00314 -0.00737 0.00168 -0.00569 2.18717 A20 2.21091 0.00222 0.00153 -0.00061 0.00091 2.21182 A21 2.08694 0.00118 0.00226 0.00602 0.00828 2.09521 A22 1.96468 -0.00086 0.00086 -0.00473 -0.00387 1.96080 A23 1.95053 -0.00024 -0.00152 0.00038 -0.00114 1.94939 A24 1.97861 -0.00033 0.00159 -0.00143 0.00016 1.97877 A25 1.95950 -0.00009 0.00150 -0.00182 -0.00032 1.95918 A26 1.88467 -0.00008 -0.00014 -0.00034 -0.00048 1.88420 A27 1.89591 -0.00003 -0.00009 -0.00047 -0.00056 1.89535 A28 1.92145 0.00008 0.00024 0.00028 0.00054 1.92199 A29 2.26245 0.00044 0.00100 0.00125 0.00216 2.26461 A30 2.18582 -0.00038 0.00000 -0.00166 -0.00177 2.18405 A31 1.82797 -0.00005 0.00003 0.00020 0.00019 1.82816 A32 2.01385 0.00012 0.00003 0.00035 0.00037 2.01422 A33 2.13128 -0.00024 0.00038 -0.00085 -0.00053 2.13075 A34 2.12764 0.00012 0.00032 0.00068 0.00093 2.12857 A35 2.12102 0.00019 -0.00030 -0.00048 -0.00078 2.12024 A36 1.83583 0.00001 -0.00010 -0.00005 -0.00015 1.83568 A37 1.90211 -0.00036 0.00114 -0.00212 -0.00098 1.90114 A38 1.91784 0.00032 -0.00032 0.00265 0.00233 1.92017 A39 1.87066 0.00002 -0.00097 -0.00133 -0.00230 1.86836 A40 1.91997 -0.00016 -0.00057 0.00024 -0.00034 1.91964 A41 1.94685 0.00025 0.00040 0.00061 0.00101 1.94786 A42 1.90575 -0.00004 0.00030 -0.00002 0.00029 1.90604 A43 1.89311 0.00054 0.00021 0.00204 0.00225 1.89536 A44 1.82824 -0.00015 -0.00000 -0.00058 -0.00055 1.82769 A45 1.94968 -0.00017 0.00014 -0.00230 -0.00217 1.94751 A46 2.00679 -0.00027 0.00053 -0.00052 0.00000 2.00679 A47 1.88680 -0.00012 -0.00023 0.00073 0.00051 1.88731 A48 1.90011 0.00017 -0.00064 0.00045 -0.00019 1.89992 A49 1.92219 0.00008 0.00048 -0.00221 -0.00173 1.92046 A50 1.85373 -0.00008 0.00018 -0.00184 -0.00166 1.85207 A51 1.87567 -0.00006 0.00032 -0.00023 0.00009 1.87576 A52 1.95691 -0.00004 -0.00066 0.00262 0.00195 1.95886 A53 1.91624 -0.00005 0.00012 -0.00050 -0.00039 1.91585 A54 1.93653 0.00014 -0.00038 0.00197 0.00159 1.93813 A55 2.00097 -0.00006 -0.00017 0.00063 0.00045 2.00142 A56 1.96719 -0.00015 -0.00027 0.00084 0.00057 1.96776 A57 1.94893 0.00005 -0.00016 0.00060 0.00044 1.94937 A58 1.75463 0.00020 0.00030 -0.00137 -0.00106 1.75356 A59 1.88603 -0.00004 -0.00001 -0.00038 -0.00039 1.88564 A60 1.89411 0.00000 0.00039 -0.00058 -0.00020 1.89391 A61 1.95536 -0.00002 0.00009 -0.00019 -0.00010 1.95526 A62 1.87878 -0.00006 0.00027 -0.00103 -0.00075 1.87803 A63 1.94966 0.00002 -0.00024 0.00039 0.00014 1.94981 A64 1.75996 -0.00001 0.00102 -0.00204 -0.00103 1.75893 A65 1.95923 0.00003 -0.00062 0.00111 0.00049 1.95971 A66 1.95118 0.00004 -0.00037 0.00150 0.00113 1.95231 A67 2.27462 0.00028 0.00019 0.00086 0.00101 2.27563 A68 1.86841 -0.00000 -0.00010 -0.00020 -0.00029 1.86812 A69 2.13969 -0.00027 -0.00012 -0.00062 -0.00073 2.13896 A70 2.11071 -0.00011 0.00014 -0.00013 -0.00000 2.11071 A71 2.18666 -0.00004 -0.00012 -0.00017 -0.00030 2.18636 A72 1.98579 0.00015 -0.00002 0.00032 0.00029 1.98608 A73 1.91620 0.00001 0.00010 0.00018 0.00027 1.91647 A74 2.27036 -0.00006 -0.00014 -0.00067 -0.00083 2.26953 A75 2.09661 0.00005 0.00003 0.00043 0.00046 2.09707 A76 2.20835 -0.00023 0.00023 0.00020 0.00045 2.20880 A77 1.98558 -0.00008 0.00027 -0.00087 -0.00061 1.98497 A78 2.08925 0.00030 -0.00050 0.00067 0.00016 2.08942 A79 1.97635 0.00003 0.00007 -0.00009 0.00000 1.97635 A80 2.10317 0.00001 -0.00005 0.00016 0.00009 2.10327 A81 2.20356 -0.00005 -0.00002 -0.00010 -0.00014 2.20342 D1 -2.30404 0.00097 0.05167 0.04258 0.09427 -2.20978 D2 2.07262 -0.00035 0.04877 0.04201 0.09080 2.16343 D3 -0.18691 0.00020 0.05241 0.03711 0.08948 -0.09743 D4 -2.44921 -0.00037 -0.02282 -0.01761 -0.04044 -2.48965 D5 -0.58067 0.00023 -0.02155 -0.01819 -0.03971 -0.62037 D6 1.71263 0.00084 -0.02053 -0.01766 -0.03821 1.67442 D7 2.41832 0.00123 0.00343 0.01707 0.02049 2.43881 D8 0.57139 0.00130 -0.00090 0.01527 0.01439 0.58579 D9 -1.66405 0.00043 -0.00251 0.02072 0.01819 -1.64587 D10 -2.31788 -0.00010 -0.03264 -0.02425 -0.05691 -2.37479 D11 -0.48394 0.00032 -0.02998 -0.02442 -0.05438 -0.53832 D12 1.81828 -0.00060 -0.03119 -0.02111 -0.05230 1.76598 D13 -2.80790 -0.00070 0.00012 0.00103 0.00112 -2.80678 D14 1.61806 -0.00002 0.00473 -0.00218 0.00256 1.62062 D15 -0.68455 -0.00016 -0.00080 -0.00202 -0.00280 -0.68735 D16 0.88136 -0.00068 -0.04043 -0.01463 -0.05506 0.82630 D17 2.64304 -0.00040 -0.04210 -0.01799 -0.06015 2.58289 D18 -1.37009 0.00004 -0.03793 -0.01833 -0.05621 -1.42631 D19 -2.09135 0.00013 0.02475 0.01885 0.04359 -2.04776 D20 2.34206 0.00020 0.02557 0.01890 0.04447 2.38653 D21 0.13857 0.00053 0.02603 0.02054 0.04657 0.18514 D22 1.27969 0.00068 -0.02376 0.00194 -0.02182 1.25787 D23 3.11531 0.00041 -0.02564 0.00187 -0.02376 3.09155 D24 -0.88852 -0.00043 -0.02475 -0.00106 -0.02582 -0.91434 D25 -2.64082 0.00006 -0.01060 0.00462 -0.00598 -2.64679 D26 1.76066 -0.00015 -0.01148 0.00314 -0.00834 1.75231 D27 -0.51196 0.00057 -0.01206 0.00516 -0.00690 -0.51886 D28 2.47872 -0.00023 -0.02376 -0.01366 -0.03742 2.44130 D29 0.37373 0.00001 -0.02357 -0.01426 -0.03783 0.33590 D30 -1.69513 -0.00013 -0.02319 -0.01492 -0.03811 -1.73324 D31 1.43622 -0.00006 0.00036 0.00479 0.00515 1.44136 D32 -2.85364 0.00005 0.00044 0.00403 0.00447 -2.84917 D33 -0.71613 -0.00001 0.00063 0.00433 0.00497 -0.71116 D34 -1.31049 0.00001 -0.00054 0.00169 0.00115 -1.30934 D35 3.05326 0.00007 -0.00193 0.00476 0.00283 3.05609 D36 0.90490 0.00005 -0.00150 0.00334 0.00184 0.90674 D37 -2.54703 0.00024 -0.00272 0.00885 0.00613 -2.54090 D38 -0.39586 0.00013 -0.00196 0.00899 0.00702 -0.38884 D39 1.65830 0.00015 -0.00265 0.00802 0.00537 1.66367 D40 2.06558 -0.00014 0.00333 -0.01404 -0.01071 2.05488 D41 -0.05709 -0.00009 0.00375 -0.01483 -0.01107 -0.06817 D42 -2.13075 -0.00018 0.00393 -0.01605 -0.01211 -2.14286 D43 0.44300 -0.00013 -0.00836 -0.01271 -0.02108 0.42193 D44 -1.59649 -0.00015 -0.00884 -0.01308 -0.02194 -1.61843 D45 2.56003 -0.00009 -0.00821 -0.01385 -0.02207 2.53796 D46 -2.84476 -0.00015 -0.00002 -0.01489 -0.01489 -2.85965 D47 1.39893 -0.00017 -0.00050 -0.01525 -0.01575 1.38318 D48 -0.72773 -0.00012 0.00013 -0.01603 -0.01589 -0.74362 D49 -0.15577 -0.00007 0.00463 -0.00213 0.00251 -0.15326 D50 3.01888 -0.00013 0.00621 -0.00346 0.00276 3.02165 D51 3.10914 -0.00002 -0.00239 -0.00015 -0.00255 3.10660 D52 0.00061 -0.00008 -0.00081 -0.00148 -0.00229 -0.00168 D53 -3.02178 0.00004 -0.00613 0.00027 -0.00583 -3.02761 D54 0.13443 0.00003 -0.00602 0.00290 -0.00310 0.13133 D55 0.00356 0.00006 0.00060 -0.00133 -0.00073 0.00282 D56 -3.12342 0.00005 0.00072 0.00129 0.00200 -3.12142 D57 -3.08413 -0.00004 0.00213 0.00040 0.00254 -3.08159 D58 0.01994 0.00003 0.00033 0.00193 0.00227 0.02221 D59 -0.09447 -0.00009 0.00657 0.00177 0.00834 -0.08613 D60 3.00960 -0.00002 0.00477 0.00330 0.00807 3.01767 D61 -0.04188 -0.00001 -0.00054 -0.00006 -0.00059 -0.04248 D62 3.10164 -0.00013 -0.00178 -0.00041 -0.00218 3.09946 D63 -3.03189 0.00007 -0.00497 -0.00128 -0.00625 -3.03814 D64 0.11163 -0.00005 -0.00620 -0.00163 -0.00784 0.10379 D65 -3.12829 0.00006 0.00063 -0.00400 -0.00337 -3.13166 D66 0.02034 -0.00014 0.00371 -0.00584 -0.00213 0.01820 D67 0.02079 0.00007 -0.00168 0.00235 0.00067 0.02146 D68 -3.12283 0.00019 -0.00037 0.00272 0.00234 -3.12049 D69 0.00633 -0.00004 -0.00040 -0.00440 -0.00481 0.00151 D70 -3.12802 0.00010 -0.00012 0.00505 0.00492 -3.12309 D71 -0.00609 -0.00002 -0.00013 0.00353 0.00340 -0.00269 D72 3.11988 -0.00001 -0.00026 0.00073 0.00048 3.12037 D73 0.74796 -0.00001 -0.00746 -0.00466 -0.01212 0.73584 D74 2.80804 -0.00008 -0.00733 -0.00676 -0.01409 2.79395 D75 -1.31407 0.00004 -0.00820 -0.00274 -0.01094 -1.32501 D76 2.85165 0.00005 -0.00749 -0.00259 -0.01008 2.84157 D77 -1.37145 -0.00002 -0.00736 -0.00469 -0.01205 -1.38351 D78 0.78962 0.00010 -0.00823 -0.00067 -0.00890 0.78071 D79 -1.31403 0.00005 -0.00722 -0.00205 -0.00927 -1.32330 D80 0.74606 -0.00002 -0.00709 -0.00415 -0.01125 0.73481 D81 2.90713 0.00010 -0.00797 -0.00013 -0.00810 2.89903 D82 2.79806 -0.00015 -0.00103 0.00094 -0.00009 2.79797 D83 0.68347 -0.00008 -0.00081 0.00050 -0.00031 0.68316 D84 -1.29943 -0.00015 -0.00137 0.00188 0.00051 -1.29892 D85 -1.40908 0.00027 -0.00047 0.00278 0.00232 -1.40676 D86 2.75952 0.00034 -0.00025 0.00235 0.00210 2.76162 D87 0.77662 0.00027 -0.00081 0.00372 0.00292 0.77953 D88 0.71037 0.00005 -0.00087 0.00371 0.00283 0.71320 D89 -1.40422 0.00012 -0.00066 0.00327 0.00261 -1.40161 D90 2.89606 0.00005 -0.00122 0.00465 0.00343 2.89949 D91 -1.51236 0.00009 -0.00483 0.01682 0.01198 -1.50038 D92 0.48138 0.00000 -0.00395 0.01448 0.01053 0.49191 D93 2.56059 0.00006 -0.00407 0.01555 0.01148 2.57207 D94 2.67050 0.00006 -0.00516 0.01920 0.01404 2.68454 D95 -1.61895 -0.00003 -0.00428 0.01686 0.01259 -1.60636 D96 0.46026 0.00003 -0.00440 0.01793 0.01354 0.47380 D97 0.52081 0.00005 -0.00455 0.01651 0.01196 0.53277 D98 2.51456 -0.00004 -0.00366 0.01417 0.01051 2.52506 D99 -1.68942 0.00002 -0.00379 0.01524 0.01145 -1.67797 D100 -0.77476 -0.00009 0.00353 -0.01115 -0.00762 -0.78239 D101 -2.82551 -0.00004 0.00286 -0.00960 -0.00675 -2.83226 D102 1.37267 -0.00009 0.00317 -0.01040 -0.00724 1.36543 D103 1.36368 -0.00011 0.00337 -0.01084 -0.00747 1.35622 D104 -0.68706 -0.00006 0.00270 -0.00929 -0.00660 -0.69366 D105 -2.77207 -0.00011 0.00301 -0.01009 -0.00708 -2.77915 D106 -2.94276 -0.00007 0.00363 -0.01207 -0.00844 -2.95121 D107 1.28968 -0.00001 0.00296 -0.01053 -0.00757 1.28211 D108 -0.79534 -0.00006 0.00327 -0.01133 -0.00806 -0.80339 D109 -0.00429 0.00007 0.00078 0.00368 0.00446 0.00018 D110 3.13089 -0.00004 0.00052 -0.00468 -0.00416 3.12673 D111 -3.11596 0.00001 0.00221 0.00244 0.00465 -3.11131 D112 0.01921 -0.00011 0.00196 -0.00592 -0.00397 0.01524 D113 -0.03924 -0.00020 -0.00089 -0.00472 -0.00561 -0.04485 D114 3.11024 -0.00006 -0.00057 0.00556 0.00498 3.11522 D115 3.09496 0.00000 -0.00412 -0.00279 -0.00691 3.08805 D116 -0.03875 0.00015 -0.00381 0.00749 0.00368 -0.03506 Item Value Threshold Converged? Maximum Force 0.005092 0.002500 NO RMS Force 0.000649 0.001667 YES Maximum Displacement 0.218248 0.010000 NO RMS Displacement 0.048962 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.906910 0.000000 3 P 2.913533 5.510963 0.000000 4 O 1.607443 1.664939 4.002244 0.000000 5 O 1.631435 3.922031 1.628014 2.509317 0.000000 6 O 3.880557 1.609384 6.424212 2.450300 4.955222 7 O 1.584813 3.888195 3.165331 2.495694 2.566348 8 O 3.088346 1.593295 5.955853 2.571420 4.473450 9 O 3.872740 6.328363 1.594184 5.042114 2.552612 10 O 3.946695 6.075369 1.590228 4.547042 2.484208 11 O 9.280658 7.091077 11.647727 7.909034 10.346823 12 O 8.585589 6.208460 10.665345 7.021528 9.314682 13 O 6.014491 4.245938 8.129527 4.601341 6.899348 14 O 1.483521 3.157332 3.746466 2.581517 2.593601 15 O 3.800676 1.471513 5.982609 2.637704 4.362096 16 O 3.163773 5.997038 1.487359 4.438390 2.579103 17 O 8.211958 8.220799 10.051680 7.959040 9.490030 18 N 7.269454 5.957064 9.394139 6.159283 8.351804 19 N 5.095503 4.350506 7.381831 4.298884 6.367507 20 N 5.927364 6.076612 7.930578 5.740376 7.265600 21 N 8.597524 7.755005 10.597086 7.782156 9.761975 22 C 5.278275 2.648067 7.804031 3.824070 6.297797 23 C 7.262104 5.512527 9.405857 5.926434 8.227865 24 C 6.161894 3.830016 8.400901 4.621651 7.004625 25 C 7.887797 5.704853 10.278057 6.508672 8.955889 26 C 7.624758 5.154989 9.940260 6.111018 8.528797 27 C 6.427906 5.504409 8.598193 5.544607 7.628009 28 C 7.202613 7.052741 9.165740 6.830190 8.491233 29 C 7.365757 6.737713 9.418708 6.678843 8.594851 30 C 4.873216 4.810588 7.069352 4.516257 6.235276 31 C 8.508483 7.328409 10.546730 7.484095 9.598020 32 H 2.168184 4.787757 2.629441 3.299937 2.589531 33 H 2.638365 2.164601 5.407720 2.654331 4.007742 34 H 4.663215 6.890012 2.155729 5.304886 3.324441 35 H 3.855225 6.353508 2.172906 5.189176 2.854899 36 H 9.536401 7.485730 11.954641 8.260828 10.694062 37 H 8.688993 6.220378 10.688484 7.092384 9.305738 38 H 4.498804 3.459077 6.848394 3.480749 5.705560 39 H 5.540550 2.681806 8.001341 4.087140 6.426004 40 H 5.714469 3.182751 8.413150 4.425987 6.921638 41 H 8.009974 6.325185 9.947422 6.639531 8.833441 42 H 6.202681 3.949665 8.177843 4.604400 6.803238 43 H 7.509234 5.334813 10.071274 6.238406 8.722375 44 H 7.908431 5.224825 10.352337 6.421152 8.860962 45 H 3.910632 4.227607 6.170742 3.787712 5.334816 46 H 9.396868 8.058734 11.390914 8.280653 10.422269 6 7 8 9 10 6 O 0.000000 7 O 4.329970 0.000000 8 O 2.504801 3.930170 0.000000 9 O 7.486507 4.460856 6.658911 0.000000 10 O 6.816218 4.151902 6.858123 2.478589 0.000000 11 O 5.571008 9.206008 7.510798 12.897555 11.770511 12 O 4.871721 8.824048 7.128721 11.810293 10.533268 13 O 2.678495 5.943822 5.082894 9.428926 8.173232 14 O 4.413377 2.642465 2.705408 4.208846 5.016248 15 O 2.615201 5.047375 2.646187 6.553980 6.368957 16 O 6.719104 2.706040 6.191872 2.631801 2.636312 17 O 7.171822 7.047359 7.848924 11.453463 10.650595 18 N 4.395036 6.755191 6.331152 10.808807 9.567487 19 N 3.135484 4.473149 4.416612 8.747468 7.853370 20 N 5.230717 4.837053 5.678595 9.284734 8.634333 21 N 6.306455 7.753376 7.833094 12.068290 10.873175 22 C 1.446168 5.768474 3.377148 8.809283 8.111558 23 C 3.906163 7.035769 6.142177 10.748552 9.462294 24 C 2.421983 6.448719 4.774261 9.537115 8.460282 25 C 4.170704 7.867615 6.173889 11.507650 10.440645 26 C 3.779683 7.881754 5.891529 11.061735 10.003873 27 C 4.099787 5.753296 5.643794 10.012521 8.944809 28 C 5.965117 6.132438 6.769397 10.575471 9.733976 29 C 5.413854 6.480178 6.700131 10.861676 9.818304 30 C 3.964461 3.966497 4.538538 8.414464 7.741015 31 C 5.778225 7.849563 7.609737 12.003277 10.704763 32 H 5.281277 0.995098 4.848753 3.961476 3.685454 33 H 3.336454 3.617686 0.990245 5.968315 6.470777 34 H 7.515501 4.587787 7.641107 3.002817 0.972906 35 H 7.599024 4.494367 6.457144 0.973793 3.370254 36 H 5.958486 9.344328 7.738247 13.233130 12.159120 37 H 5.056405 9.079772 7.249143 11.749032 10.496437 38 H 2.175355 4.135763 3.779794 8.174234 7.255767 39 H 2.090928 6.290685 3.506722 8.851491 8.284209 40 H 2.054187 6.095571 3.400854 9.412523 8.867113 41 H 4.749109 7.758995 7.100637 11.320231 9.842869 42 H 2.803716 6.607949 5.170402 9.273372 8.061039 43 H 3.873608 7.491794 5.536845 11.258418 10.400614 44 H 4.046336 8.317950 5.821355 11.366546 10.506548 45 H 3.733568 3.017308 3.836204 7.448803 6.981482 46 H 6.468376 8.799276 8.440015 12.849714 11.450888 11 12 13 14 15 11 O 0.000000 12 O 2.701486 0.000000 13 O 3.605784 3.085997 0.000000 14 O 9.825319 9.259837 6.850881 0.000000 15 O 7.614504 6.297705 4.966018 3.916309 0.000000 16 O 11.709915 11.044081 8.266555 3.966835 6.762935 17 O 7.236556 8.855385 6.436706 8.747657 9.623555 18 N 3.213000 4.300759 2.329908 8.051315 6.957834 19 N 5.145049 5.731506 2.839942 5.787816 5.666361 20 N 6.909229 7.977731 5.174373 6.445663 7.520786 21 N 4.590123 6.331872 4.557975 9.327553 8.921019 22 C 4.541094 3.755963 2.435816 5.668907 3.105125 23 C 2.481788 2.878317 1.418725 8.045645 6.257614 24 C 3.652629 2.456274 1.442766 6.817464 4.189385 25 C 1.403166 2.381488 2.346864 8.442916 6.287309 26 C 2.448678 1.413441 2.390767 8.170317 5.402006 27 C 4.344596 5.378915 2.841201 7.153847 6.710552 28 C 6.388972 7.808846 5.274258 7.784955 8.439413 29 C 5.034083 6.485115 4.171714 8.050275 8.007856 30 C 6.383052 7.101840 4.192405 5.453051 6.246886 31 C 3.473101 5.095900 3.658129 9.288162 8.348449 32 H 10.095947 9.681300 6.782674 3.145363 5.844503 33 H 8.474440 8.068348 5.924686 1.863822 3.055705 34 H 12.279307 11.106113 8.676728 5.765339 7.265408 35 H 13.079719 12.117526 9.702335 3.857143 6.625333 36 H 0.970117 3.655761 4.064752 10.040602 8.144422 37 H 3.599008 0.969486 3.648630 9.337558 6.082541 38 H 5.102544 5.224551 2.255912 5.246886 4.717710 39 H 5.172200 4.014519 3.362647 5.792800 2.598693 40 H 4.214764 4.075295 2.844065 5.927899 3.807308 41 H 2.621133 2.692265 2.088316 8.897721 6.954211 42 H 4.424284 2.561274 2.056849 6.961560 4.023765 43 H 2.078648 3.318862 2.691624 7.911905 6.042248 44 H 2.892848 2.087332 3.305225 8.272004 5.314783 45 H 7.114613 7.560100 4.610509 4.421173 5.695977 46 H 3.182638 4.890468 4.106061 10.203942 8.963243 16 17 18 19 20 16 O 0.000000 17 O 9.181726 0.000000 18 N 9.181000 4.604761 0.000000 19 N 7.044635 4.076525 2.491646 0.000000 20 N 7.160369 2.307679 4.100162 2.382637 0.000000 21 N 10.091743 3.060586 2.255659 3.569208 3.770471 22 C 8.157100 7.633672 4.237932 3.731933 5.962451 23 C 9.422016 6.022666 1.450303 3.195202 5.255012 24 C 8.743258 7.616768 3.528433 3.857934 6.228220 25 C 10.370974 6.750259 2.525143 4.012472 6.018878 26 C 10.252342 8.015028 3.691799 4.723228 6.970266 27 C 8.235252 3.606371 1.375264 1.369687 2.741489 28 C 8.417007 1.218048 3.610602 2.859637 1.431470 29 C 8.866972 2.386523 2.218460 2.414743 2.427367 30 C 6.490166 3.471671 3.658690 1.378382 1.288781 31 C 10.218464 4.271259 1.395748 3.546670 4.501731 32 H 1.820027 7.512821 7.529831 5.290608 5.405403 33 H 5.630736 8.248490 7.127190 5.038082 6.011819 34 H 2.742895 10.774238 9.925099 8.252529 8.866968 35 H 2.861913 11.444071 11.016053 8.838124 9.249110 36 H 11.903082 6.644246 3.108624 5.071281 6.556610 37 H 11.193011 9.699694 5.163895 6.372842 8.685117 38 H 6.703306 5.087391 2.807503 1.015402 3.284650 39 H 8.522738 8.699985 5.281251 4.792069 6.976937 40 H 8.632147 7.176379 4.077149 3.570844 5.617327 41 H 10.001117 6.612657 2.072921 4.096202 6.052382 42 H 8.671560 8.446203 4.318240 4.613504 6.993319 43 H 10.097041 6.294082 2.664529 3.599482 5.463742 44 H 10.719958 8.621594 4.546405 5.336150 7.519235 45 H 5.594877 4.364324 4.542664 2.073086 2.059639 46 H 11.127438 5.192072 2.157632 4.540233 5.580691 21 22 23 24 25 21 N 0.000000 22 C 6.302673 0.000000 23 C 3.634092 3.412862 0.000000 24 C 5.763668 1.529574 2.345783 0.000000 25 C 4.398930 3.203081 1.543464 2.375766 0.000000 26 C 5.788445 2.554533 2.367382 1.547489 1.536317 27 C 2.264409 4.318966 2.558447 4.043776 3.479363 28 C 2.583469 6.444241 4.976172 6.442212 5.748636 29 C 1.383757 5.651511 3.641061 5.385932 4.467587 30 C 4.072941 4.793052 4.545440 5.148600 5.308798 31 C 1.304899 5.571897 2.526171 4.805795 3.332569 32 H 8.403449 6.724165 7.861401 7.341303 8.772125 33 H 8.519488 4.327258 7.018540 5.684750 7.131073 34 H 11.095020 8.825186 9.906804 9.085121 10.979035 35 H 12.220290 8.921107 11.002212 9.778413 11.681830 36 H 4.039461 5.039422 2.826833 4.309966 1.936318 37 H 7.254636 3.914496 3.718929 2.743097 3.233255 38 H 4.355303 2.901631 3.035801 3.105995 3.817593 39 H 7.370577 1.094193 4.333915 2.163559 3.944948 40 H 5.944761 1.095225 3.457865 2.184658 2.949205 41 H 3.957689 4.235354 1.096944 2.916826 2.163336 42 H 6.571602 2.161724 3.078946 1.095431 3.287188 43 H 4.328057 2.964893 2.155163 2.688405 1.100297 44 H 6.541661 2.635149 3.346296 2.212282 2.197098 45 H 5.155737 4.795556 5.225764 5.387173 5.930853 46 H 2.132228 6.088519 2.795093 5.129087 3.433194 26 27 28 29 30 26 C 0.000000 27 C 4.537127 0.000000 28 C 6.928460 2.470417 0.000000 29 C 5.716098 1.383872 1.466128 0.000000 30 C 6.050307 2.322924 2.374213 2.706974 0.000000 31 C 4.689653 2.194680 3.576845 2.136111 4.442663 32 H 8.793743 6.512379 6.691617 7.139219 4.687341 33 H 6.857070 6.335225 7.222737 7.314595 4.937573 34 H 10.620559 9.283531 9.925641 10.064270 8.074240 35 H 11.276110 10.147764 10.594173 10.963685 8.411829 36 H 3.261268 4.135371 5.902797 4.589051 6.193809 37 H 1.952350 6.165302 8.618838 7.335798 7.728232 38 H 4.202795 2.093920 3.870978 3.336814 2.100619 39 H 2.959141 5.412787 7.514022 6.741681 5.784491 40 H 2.695657 4.072600 6.037460 5.291875 4.555492 41 H 2.751748 3.339859 5.644508 4.244230 5.416240 42 H 2.193682 4.863418 7.261620 6.214397 5.867246 43 H 2.155090 3.225738 5.293428 4.177151 4.769969 44 H 1.099568 5.263394 7.547178 6.416521 6.582938 45 H 6.457400 3.282758 3.367045 3.795457 1.090119 46 H 4.753966 3.223337 4.605683 3.194156 5.507354 31 32 33 34 35 31 C 0.000000 32 H 8.562562 0.000000 33 H 8.385396 4.433070 0.000000 34 H 10.986102 3.974883 7.257717 0.000000 35 H 12.210617 4.031953 5.666800 3.882763 0.000000 36 H 3.077040 10.225838 8.680451 12.638035 13.374745 37 H 6.030102 9.927976 8.166001 11.110522 12.076344 38 H 4.078806 5.017870 4.460235 7.735378 8.303051 39 H 6.595755 7.227564 4.407827 9.069157 8.952181 40 H 5.311830 7.081642 4.389622 9.565938 9.434181 41 H 2.715170 8.526785 7.963279 10.236535 11.649672 42 H 5.570396 7.438560 6.007007 8.695429 9.600040 43 H 3.515823 8.429626 6.491341 10.966813 11.344187 44 H 5.513832 9.264986 6.800571 11.187607 11.515563 45 H 5.455561 3.775408 4.073915 7.360454 7.391377 46 H 1.082893 9.511574 9.257788 11.728727 13.096996 36 37 38 39 40 36 H 0.000000 37 H 4.561099 0.000000 38 H 5.213599 5.753089 0.000000 39 H 5.759276 3.917859 3.929378 0.000000 40 H 4.555753 4.379495 2.964782 1.784743 0.000000 41 H 3.074426 3.545707 3.941050 5.048015 4.417699 42 H 5.177079 2.527029 3.770059 2.405303 3.072943 43 H 2.216945 4.059298 3.489192 3.763203 2.363176 44 H 3.642281 2.294636 4.798995 2.729290 2.582501 45 H 7.009248 8.083453 2.360442 5.672707 4.646989 46 H 2.811891 5.844404 4.960008 7.042130 5.870155 41 42 43 44 45 41 H 0.000000 42 H 3.352936 0.000000 43 H 3.048410 3.749453 0.000000 44 H 3.813634 2.803977 2.432897 0.000000 45 H 6.120006 6.009546 5.357037 6.908442 0.000000 46 H 2.612181 5.815476 3.857787 5.593784 6.501565 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.242373 0.037962 -0.610024 2 15 0 1.129868 -1.901049 -1.087191 3 15 0 5.539810 0.578139 1.098388 4 8 0 2.015544 -0.876905 -0.118310 5 8 0 4.414568 -0.395899 0.438454 6 8 0 -0.320890 -1.496249 -0.520133 7 8 0 2.791566 1.494342 -0.177170 8 8 0 1.158513 -1.205458 -2.520341 9 8 0 6.931465 0.009389 0.568068 10 8 0 5.526136 0.080017 2.608525 11 8 0 -5.849989 -1.663639 0.141061 12 8 0 -4.319899 -3.474172 1.436754 13 8 0 -2.421577 -1.066659 1.085141 14 8 0 3.622065 -0.203754 -2.023616 15 8 0 1.499048 -3.320406 -0.966849 16 8 0 5.246040 2.012668 0.837495 17 8 0 -3.271874 5.035184 -0.779176 18 7 0 -3.848549 0.756111 0.821075 19 7 0 -1.677305 1.319020 -0.263882 20 7 0 -1.495597 3.578387 -0.998185 21 7 0 -4.813565 2.783626 0.606774 22 6 0 -1.449405 -2.377535 -0.723087 23 6 0 -3.783131 -0.667980 1.087651 24 6 0 -2.296047 -2.400852 0.550589 25 6 0 -4.455429 -1.561794 0.023982 26 6 0 -3.738431 -2.895041 0.285964 27 6 0 -2.950527 1.571728 0.173249 28 6 0 -2.826769 3.916480 -0.594723 29 6 0 -3.549153 2.812853 0.045357 30 6 0 -1.017779 2.395099 -0.817971 31 6 0 -4.960382 1.566866 1.054771 32 1 0 3.545641 2.030684 0.188793 33 1 0 2.073593 -0.922479 -2.771614 34 1 0 5.779520 0.783598 3.230873 35 1 0 7.087543 0.188858 -0.376232 36 1 0 -6.243558 -0.887038 -0.286866 37 1 0 -3.931742 -4.352418 1.570626 38 1 0 -1.206182 0.439938 -0.073358 39 1 0 -1.098772 -3.387138 -0.957641 40 1 0 -2.014074 -1.985085 -1.575524 41 1 0 -4.256750 -0.855594 2.059130 42 1 0 -1.803179 -3.015192 1.311929 43 1 0 -4.156496 -1.193535 -0.968831 44 1 0 -3.795957 -3.568197 -0.581562 45 1 0 0.006657 2.174498 -1.118349 46 1 0 -5.825307 1.176726 1.576644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1815519 0.0660545 0.0544777 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4076.9595532640 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50102736 A.U. after 12 cycles Convg = 0.4432D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003669858 RMS 0.000468555 Step number 34 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.75D-01 RLast= 2.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00466 0.00482 0.00688 0.01055 Eigenvalues --- 0.01226 0.01317 0.01411 0.01804 0.02038 Eigenvalues --- 0.02180 0.02299 0.02388 0.02416 0.02604 Eigenvalues --- 0.02686 0.02823 0.02920 0.03078 0.03304 Eigenvalues --- 0.03677 0.04263 0.04366 0.04524 0.05141 Eigenvalues --- 0.05257 0.05293 0.05410 0.05496 0.05532 Eigenvalues --- 0.05595 0.05706 0.05839 0.05942 0.06110 Eigenvalues --- 0.06431 0.07059 0.07420 0.07590 0.08171 Eigenvalues --- 0.09264 0.09803 0.11788 0.12781 0.13503 Eigenvalues --- 0.13770 0.14002 0.14629 0.14938 0.15225 Eigenvalues --- 0.15661 0.15755 0.15893 0.15982 0.15993 Eigenvalues --- 0.16008 0.16025 0.16069 0.16195 0.16261 Eigenvalues --- 0.16586 0.17080 0.17194 0.17416 0.17987 Eigenvalues --- 0.20123 0.20218 0.21491 0.21623 0.22198 Eigenvalues --- 0.22493 0.22695 0.23163 0.23731 0.24174 Eigenvalues --- 0.24439 0.24682 0.24981 0.25014 0.25370 Eigenvalues --- 0.25603 0.26487 0.27318 0.27823 0.28721 Eigenvalues --- 0.32209 0.33919 0.34041 0.34238 0.34252 Eigenvalues --- 0.34328 0.34374 0.37392 0.38811 0.39306 Eigenvalues --- 0.39886 0.41227 0.41694 0.42760 0.44267 Eigenvalues --- 0.45875 0.47876 0.49081 0.50146 0.51102 Eigenvalues --- 0.51433 0.51501 0.54533 0.55419 0.56538 Eigenvalues --- 0.57500 0.59707 0.61303 0.63271 0.64529 Eigenvalues --- 0.66771 0.70590 0.76968 0.77465 0.78338 Eigenvalues --- 0.79745 0.90619 0.93606 0.94859 0.95498 Eigenvalues --- 0.95655 0.98434 0.99044 0.99771 0.99999 Eigenvalues --- 1.01102 1.032691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.95256 -0.09325 -0.30655 0.09284 -0.05550 DIIS coeff's: -0.50294 0.66511 0.33064 0.32355 -0.85199 DIIS coeff's: 0.19508 0.05699 0.36314 -0.34244 0.09573 DIIS coeff's: 0.10533 -0.18778 0.19261 0.10735 -0.07354 DIIS coeff's: -0.00625 0.02211 0.14666 -0.13621 0.14385 DIIS coeff's: -0.27703 0.10459 -0.05573 -0.02018 0.08893 DIIS coeff's: -0.12180 0.01497 0.02915 Cosine: 0.078 > 0.000 Length: 13.844 GDIIS step was calculated using 33 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.09624670 RMS(Int)= 0.00486599 Iteration 2 RMS(Cart)= 0.01775081 RMS(Int)= 0.00057818 Iteration 3 RMS(Cart)= 0.00019372 RMS(Int)= 0.00057227 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03763 -0.00074 0.00821 -0.00043 0.00778 3.04541 R2 3.08297 0.00170 0.00924 0.00260 0.01184 3.09481 R3 2.99486 -0.00185 0.00458 -0.00123 0.00335 2.99822 R4 2.80345 -0.00033 -0.00757 0.00026 -0.00731 2.79614 R5 3.14628 -0.00270 -0.01985 -0.00071 -0.02056 3.12572 R6 3.04130 -0.00087 0.00044 -0.00070 -0.00026 3.04104 R7 3.01089 0.00060 0.00692 0.00067 0.00759 3.01848 R8 2.78076 -0.00020 -0.00081 0.00040 -0.00041 2.78034 R9 3.07650 -0.00231 -0.00415 -0.00112 -0.00527 3.07123 R10 3.01257 0.00052 -0.00040 0.00071 0.00031 3.01288 R11 3.00510 0.00039 0.00337 0.00055 0.00392 3.00901 R12 2.81070 -0.00036 0.00067 0.00058 0.00126 2.81196 R13 2.73286 -0.00068 0.00044 -0.00103 -0.00059 2.73227 R14 1.88046 -0.00064 -0.00087 0.00033 -0.00054 1.87992 R15 1.87129 -0.00006 -0.00843 0.00027 -0.00816 1.86313 R16 1.84020 -0.00014 -0.00011 0.00013 0.00002 1.84022 R17 1.83853 -0.00032 0.00000 -0.00000 0.00000 1.83853 R18 2.65160 -0.00026 -0.00048 0.00006 -0.00041 2.65119 R19 1.83326 0.00005 0.00006 0.00008 0.00014 1.83340 R20 2.67102 0.00004 0.00094 0.00013 0.00107 2.67209 R21 1.83206 0.00007 0.00007 0.00004 0.00011 1.83217 R22 2.68100 0.00011 -0.00062 0.00056 0.00035 2.68135 R23 2.72643 0.00041 0.00263 0.00028 0.00212 2.72855 R24 2.30178 -0.00028 -0.00016 0.00003 -0.00013 2.30164 R25 2.74067 0.00055 0.00210 0.00073 0.00283 2.74351 R26 2.59887 -0.00032 -0.00060 -0.00033 -0.00101 2.59786 R27 2.63758 0.00012 0.00032 0.00013 0.00038 2.63796 R28 2.58833 -0.00011 0.00054 0.00004 0.00052 2.58886 R29 2.60476 0.00059 0.00248 0.00060 0.00305 2.60781 R30 1.91883 -0.00058 -0.00082 -0.00037 -0.00118 1.91765 R31 2.70509 -0.00044 -0.00084 -0.00010 -0.00089 2.70420 R32 2.43544 -0.00058 -0.00007 -0.00050 -0.00056 2.43489 R33 2.61492 -0.00025 -0.00007 -0.00022 -0.00020 2.61472 R34 2.46590 -0.00004 0.00036 0.00007 0.00046 2.46636 R35 2.89048 -0.00040 -0.00145 -0.00214 -0.00360 2.88688 R36 2.06772 0.00009 0.00032 0.00037 0.00069 2.06842 R37 2.06968 -0.00008 -0.00003 0.00019 0.00016 2.06983 R38 2.91672 -0.00010 -0.00058 0.00046 0.00094 2.91766 R39 2.07292 -0.00006 -0.00029 -0.00017 -0.00046 2.07246 R40 2.92433 0.00022 -0.00289 0.00056 -0.00323 2.92110 R41 2.07006 -0.00008 -0.00006 -0.00039 -0.00046 2.06961 R42 2.90322 -0.00011 -0.00192 -0.00059 -0.00232 2.90090 R43 2.07926 -0.00000 0.00001 0.00006 0.00007 2.07933 R44 2.07788 -0.00006 -0.00018 -0.00029 -0.00048 2.07740 R45 2.61514 0.00021 0.00010 0.00042 0.00053 2.61566 R46 2.77058 -0.00006 -0.00021 0.00024 0.00007 2.77065 R47 2.06003 -0.00010 -0.00117 0.00036 -0.00081 2.05922 R48 2.04637 -0.00017 -0.00026 0.00004 -0.00022 2.04615 A1 1.77259 0.00034 -0.01125 0.00002 -0.01089 1.76171 A2 1.79504 0.00057 0.00100 -0.00193 -0.00060 1.79444 A3 1.97587 -0.00005 0.00500 0.00078 0.00572 1.98159 A4 1.84755 -0.00112 -0.00379 0.00017 -0.00324 1.84432 A5 1.96617 0.00071 0.00192 0.00085 0.00274 1.96891 A6 2.07463 -0.00040 0.00356 -0.00008 0.00347 2.07810 A7 1.69085 -0.00022 0.00614 -0.00092 0.00555 1.69640 A8 1.81866 0.00023 0.00750 0.00024 0.00803 1.82668 A9 1.99574 0.00024 -0.00209 0.00147 -0.00073 1.99502 A10 1.79602 0.00085 -0.01117 0.00318 -0.00760 1.78842 A11 2.02634 -0.00001 0.00649 0.00043 0.00695 2.03330 A12 2.08306 -0.00090 -0.00573 -0.00376 -0.00961 2.07344 A13 1.82871 0.00047 -0.00488 -0.00021 -0.00480 1.82392 A14 1.76358 0.00021 0.00935 0.00046 0.00997 1.77355 A15 1.94919 -0.00081 -0.00066 0.00023 -0.00051 1.94868 A16 1.78407 -0.00001 0.00272 -0.00046 0.00250 1.78657 A17 2.04672 0.00019 -0.00128 -0.00152 -0.00273 2.04399 A18 2.05668 0.00005 -0.00451 0.00157 -0.00298 2.05370 A19 2.18717 0.00042 0.00008 0.00279 0.00287 2.19004 A20 2.21182 -0.00367 -0.01190 -0.00293 -0.01482 2.19700 A21 2.09521 -0.00020 -0.00397 0.00274 -0.00123 2.09398 A22 1.96080 -0.00069 -0.00119 -0.00057 -0.00176 1.95904 A23 1.94939 -0.00004 0.00944 0.00295 0.01239 1.96178 A24 1.97877 -0.00019 -0.00743 -0.00025 -0.00767 1.97110 A25 1.95918 -0.00011 -0.00537 0.00033 -0.00504 1.95415 A26 1.88420 0.00001 -0.00028 0.00062 0.00034 1.88454 A27 1.89535 0.00007 0.00024 0.00006 0.00030 1.89565 A28 1.92199 -0.00004 0.00473 -0.00021 -0.00085 1.92114 A29 2.26461 0.00037 -0.00062 -0.00056 -0.00059 2.26402 A30 2.18405 -0.00026 -0.00459 0.00092 -0.00311 2.18094 A31 1.82816 -0.00011 -0.00015 0.00007 0.00012 1.82828 A32 2.01422 0.00003 0.00044 -0.00011 0.00055 2.01477 A33 2.13075 -0.00017 -0.00277 -0.00085 -0.00314 2.12761 A34 2.12857 0.00015 -0.00106 0.00135 0.00075 2.12932 A35 2.12024 0.00028 0.00154 0.00030 0.00183 2.12207 A36 1.83568 -0.00003 -0.00026 0.00024 -0.00003 1.83565 A37 1.90114 0.00042 -0.01023 0.00157 -0.00863 1.89250 A38 1.92017 -0.00018 -0.00020 -0.00062 -0.00074 1.91943 A39 1.86836 -0.00002 0.00521 0.00135 0.00651 1.87487 A40 1.91964 -0.00037 0.00094 -0.00023 0.00079 1.92042 A41 1.94786 0.00013 0.00387 -0.00168 0.00211 1.94997 A42 1.90604 0.00002 0.00041 -0.00036 0.00002 1.90606 A43 1.89536 0.00044 0.00115 0.00035 0.00212 1.89748 A44 1.82769 0.00011 0.00353 0.00093 0.00313 1.83082 A45 1.94751 -0.00025 -0.00137 -0.00048 -0.00165 1.94586 A46 2.00679 -0.00042 -0.00529 -0.00162 -0.00622 2.00057 A47 1.88731 -0.00013 0.00028 -0.00066 -0.00062 1.88669 A48 1.89992 0.00023 0.00167 0.00149 0.00323 1.90315 A49 1.92046 0.00052 -0.00003 0.00135 0.00231 1.92277 A50 1.85207 -0.00022 0.00038 -0.00063 -0.00316 1.84891 A51 1.87576 -0.00009 -0.00237 -0.00085 -0.00228 1.87347 A52 1.95886 -0.00011 0.00183 0.00180 0.00495 1.96381 A53 1.91585 -0.00025 -0.00277 -0.00267 -0.00622 1.90962 A54 1.93813 0.00017 0.00288 0.00101 0.00429 1.94241 A55 2.00142 0.00001 -0.00095 0.00109 0.00090 2.00232 A56 1.96776 -0.00010 0.00137 0.00018 0.00217 1.96993 A57 1.94937 -0.00004 -0.00007 -0.00072 -0.00108 1.94829 A58 1.75356 -0.00001 0.00072 -0.00052 -0.00129 1.75228 A59 1.88564 0.00004 -0.00009 0.00029 0.00032 1.88596 A60 1.89391 0.00010 -0.00105 -0.00033 -0.00114 1.89278 A61 1.95526 -0.00008 -0.00209 0.00052 -0.00097 1.95430 A62 1.87803 -0.00021 -0.00126 -0.00050 -0.00118 1.87685 A63 1.94981 0.00004 0.00070 -0.00034 -0.00024 1.94957 A64 1.75893 0.00018 -0.00169 0.00002 -0.00445 1.75448 A65 1.95971 0.00001 0.00246 0.00018 0.00363 1.96334 A66 1.95231 0.00007 0.00149 0.00013 0.00272 1.95503 A67 2.27563 0.00006 -0.00024 0.00009 -0.00001 2.27562 A68 1.86812 0.00009 0.00026 0.00009 0.00024 1.86836 A69 2.13896 -0.00015 0.00003 -0.00010 -0.00013 2.13883 A70 2.11071 -0.00010 -0.00004 -0.00011 -0.00012 2.11059 A71 2.18636 0.00005 -0.00032 0.00027 -0.00002 2.18634 A72 1.98608 0.00005 0.00024 -0.00016 0.00017 1.98625 A73 1.91647 -0.00003 0.00009 -0.00023 -0.00014 1.91633 A74 2.26953 0.00005 0.00001 0.00017 0.00021 2.26974 A75 2.09707 -0.00002 -0.00011 0.00006 -0.00007 2.09700 A76 2.20880 -0.00018 -0.00202 0.00000 -0.00212 2.20668 A77 1.98497 0.00002 -0.00053 -0.00062 -0.00110 1.98386 A78 2.08942 0.00017 0.00255 0.00062 0.00322 2.09263 A79 1.97635 0.00007 0.00011 -0.00019 -0.00020 1.97615 A80 2.10327 -0.00002 -0.00016 0.00032 0.00026 2.10352 A81 2.20342 -0.00006 -0.00008 -0.00011 -0.00009 2.20333 D1 -2.20978 -0.00036 -0.18463 0.00875 -0.17615 -2.38592 D2 2.16343 0.00056 -0.17851 0.00913 -0.16914 1.99429 D3 -0.09743 0.00068 -0.18704 0.01017 -0.17685 -0.27428 D4 -2.48965 0.00053 0.04665 -0.00517 0.04168 -2.44797 D5 -0.62037 0.00093 0.04360 -0.00720 0.03620 -0.58417 D6 1.67442 0.00002 0.04674 -0.00653 0.04020 1.71462 D7 2.43881 0.00080 -0.01518 0.00283 -0.01257 2.42623 D8 0.58579 0.00059 -0.00316 0.00345 0.00049 0.58628 D9 -1.64587 0.00095 -0.00529 0.00218 -0.00307 -1.64894 D10 -2.37479 -0.00020 0.12441 -0.00677 0.11788 -2.25691 D11 -0.53832 0.00066 0.11713 -0.00366 0.11314 -0.42518 D12 1.76598 -0.00016 0.11381 -0.00735 0.10653 1.87251 D13 -2.80678 -0.00020 0.01627 -0.00247 0.01355 -2.79323 D14 1.62062 -0.00054 0.00795 -0.00308 0.00515 1.62577 D15 -0.68735 -0.00005 0.02058 -0.00112 0.01944 -0.66791 D16 0.82630 0.00017 0.16909 -0.00781 0.16149 0.98779 D17 2.58289 0.00025 0.17525 -0.00777 0.16734 2.75023 D18 -1.42631 0.00032 0.16979 -0.00713 0.16260 -1.26371 D19 -2.04776 0.00030 -0.11941 0.00584 -0.11364 -2.16140 D20 2.38653 0.00011 -0.12463 0.00624 -0.11825 2.26828 D21 0.18514 0.00035 -0.12465 0.00394 -0.12077 0.06437 D22 1.25787 -0.00002 0.11167 -0.00447 0.10732 1.36519 D23 3.09155 0.00034 0.12173 -0.00418 0.11745 -3.07419 D24 -0.91434 0.00053 0.11725 -0.00358 0.11364 -0.80069 D25 -2.64679 0.00067 0.05616 -0.00180 0.05411 -2.59269 D26 1.75231 0.00011 0.05696 -0.00158 0.05557 1.80788 D27 -0.51886 -0.00017 0.05943 -0.00028 0.05922 -0.45964 D28 2.44130 -0.00043 0.07988 -0.00980 0.06997 2.51127 D29 0.33590 -0.00013 0.08490 -0.01013 0.07482 0.41072 D30 -1.73324 -0.00005 0.08151 -0.01015 0.07140 -1.66184 D31 1.44136 0.00003 0.00979 -0.00133 0.00894 1.45030 D32 -2.84917 -0.00004 0.01104 -0.00114 0.00939 -2.83978 D33 -0.71116 -0.00001 0.01066 -0.00199 0.00869 -0.70247 D34 -1.30934 0.00007 -0.00314 0.00409 -0.00035 -1.30969 D35 3.05609 0.00002 0.00054 0.00409 0.00601 3.06211 D36 0.90674 0.00005 -0.00082 0.00447 0.00356 0.91031 D37 -2.54090 0.00020 0.03290 0.00568 0.03885 -2.50205 D38 -0.38884 0.00000 0.02940 0.00448 0.03442 -0.35442 D39 1.66367 0.00022 0.03273 0.00656 0.03926 1.70293 D40 2.05488 0.00005 -0.03572 -0.00296 -0.03875 2.01613 D41 -0.06817 0.00003 -0.03821 -0.00551 -0.04410 -0.11226 D42 -2.14286 -0.00001 -0.04055 -0.00593 -0.04630 -2.18916 D43 0.42193 0.00013 0.00308 -0.00428 -0.00158 0.42035 D44 -1.61843 -0.00006 0.00113 -0.00470 -0.00317 -1.62160 D45 2.53796 0.00001 0.00227 -0.00504 -0.00269 2.53526 D46 -2.85965 0.00012 -0.03640 0.00053 -0.03631 -2.89597 D47 1.38318 -0.00007 -0.03835 0.00011 -0.03791 1.34527 D48 -0.74362 -0.00000 -0.03721 -0.00023 -0.03743 -0.78105 D49 -0.15326 0.00009 -0.02938 0.00472 -0.02463 -0.17789 D50 3.02165 0.00004 -0.03048 0.00192 -0.02849 2.99316 D51 3.10660 0.00012 0.00443 0.00059 0.00497 3.11157 D52 -0.00168 0.00007 0.00333 -0.00221 0.00111 -0.00057 D53 -3.02761 0.00002 0.02849 -0.00107 0.02746 -3.00015 D54 0.13133 -0.00002 0.03218 -0.00268 0.02955 0.16088 D55 0.00282 0.00004 -0.00279 0.00269 -0.00010 0.00272 D56 -3.12142 0.00001 0.00090 0.00108 0.00199 -3.11943 D57 -3.08159 -0.00000 -0.00255 -0.00212 -0.00464 -3.08623 D58 0.02221 0.00006 -0.00134 0.00106 -0.00026 0.02195 D59 -0.08613 0.00008 -0.01889 0.00100 -0.01786 -0.10399 D60 3.01767 0.00014 -0.01768 0.00417 -0.01348 3.00419 D61 -0.04248 -0.00000 0.00126 -0.00036 0.00088 -0.04159 D62 3.09946 -0.00004 0.00331 -0.00068 0.00260 3.10206 D63 -3.03814 -0.00006 0.01768 -0.00327 0.01448 -3.02366 D64 0.10379 -0.00010 0.01974 -0.00359 0.01620 0.11999 D65 -3.13166 0.00020 -0.00322 -0.00020 -0.00341 -3.13507 D66 0.01820 -0.00011 -0.00925 0.00011 -0.00915 0.00905 D67 0.02146 0.00004 0.00453 -0.00021 0.00432 0.02577 D68 -3.12049 0.00008 0.00235 0.00012 0.00250 -3.11799 D69 0.00151 0.00017 0.00121 0.00044 0.00164 0.00316 D70 -3.12309 0.00011 0.00140 0.00026 0.00166 -3.12143 D71 -0.00269 -0.00013 0.00099 -0.00195 -0.00094 -0.00363 D72 3.12037 -0.00009 -0.00300 -0.00022 -0.00317 3.11720 D73 0.73584 0.00032 0.04840 0.00133 0.05092 0.78676 D74 2.79395 0.00031 0.05013 0.00255 0.05162 2.84557 D75 -1.32501 0.00027 0.05300 0.00317 0.05608 -1.26893 D76 2.84157 0.00013 0.04256 0.00141 0.04513 2.88670 D77 -1.38351 0.00013 0.04428 0.00264 0.04583 -1.33768 D78 0.78071 0.00009 0.04715 0.00326 0.05029 0.83100 D79 -1.32330 -0.00000 0.04624 -0.00032 0.04711 -1.27619 D80 0.73481 -0.00001 0.04797 0.00091 0.04781 0.78262 D81 2.89903 -0.00004 0.05084 0.00153 0.05227 2.95130 D82 2.79797 -0.00013 -0.00652 -0.00117 -0.00799 2.78998 D83 0.68316 -0.00001 -0.00819 -0.00159 -0.01023 0.67294 D84 -1.29892 -0.00013 -0.00735 -0.00109 -0.00852 -1.30744 D85 -1.40676 0.00026 -0.00567 -0.00100 -0.00674 -1.41350 D86 2.76162 0.00038 -0.00733 -0.00142 -0.00898 2.75264 D87 0.77953 0.00025 -0.00649 -0.00093 -0.00727 0.77226 D88 0.71320 -0.00002 -0.00763 -0.00185 -0.00938 0.70382 D89 -1.40161 0.00011 -0.00930 -0.00227 -0.01161 -1.41322 D90 2.89949 -0.00002 -0.00846 -0.00178 -0.00990 2.88959 D91 -1.50038 0.00015 0.03448 0.00473 0.03942 -1.46096 D92 0.49191 -0.00003 0.03129 0.00437 0.03536 0.52727 D93 2.57207 0.00016 0.03321 0.00462 0.03759 2.60965 D94 2.68454 -0.00028 0.03312 0.00246 0.03579 2.72033 D95 -1.60636 -0.00046 0.02993 0.00210 0.03172 -1.57464 D96 0.47380 -0.00027 0.03185 0.00235 0.03395 0.50775 D97 0.53277 0.00000 0.03339 0.00387 0.03709 0.56986 D98 2.52506 -0.00018 0.03020 0.00352 0.03302 2.55809 D99 -1.67797 0.00001 0.03212 0.00376 0.03526 -1.64271 D100 -0.78239 -0.00007 -0.01742 -0.00220 -0.01973 -0.80212 D101 -2.83226 0.00002 -0.01389 -0.00260 -0.01619 -2.84845 D102 1.36543 -0.00012 -0.01650 -0.00287 -0.01910 1.34633 D103 1.35622 -0.00011 -0.01739 -0.00113 -0.01840 1.33782 D104 -0.69366 -0.00002 -0.01385 -0.00153 -0.01485 -0.70851 D105 -2.77915 -0.00016 -0.01647 -0.00181 -0.01776 -2.79691 D106 -2.95121 -0.00003 -0.01752 -0.00115 -0.01900 -2.97021 D107 1.28211 0.00006 -0.01398 -0.00155 -0.01546 1.26664 D108 -0.80339 -0.00008 -0.01660 -0.00183 -0.01837 -0.82176 D109 0.00018 -0.00015 -0.00294 0.00118 -0.00174 -0.00156 D110 3.12673 -0.00009 -0.00314 0.00135 -0.00175 3.12498 D111 -3.11131 -0.00020 -0.00387 -0.00135 -0.00523 -3.11654 D112 0.01524 -0.00014 -0.00407 -0.00119 -0.00524 0.01000 D113 -0.04485 -0.00009 0.00238 0.00107 0.00346 -0.04139 D114 3.11522 -0.00017 0.00259 0.00088 0.00348 3.11870 D115 3.08805 0.00023 0.00873 0.00075 0.00950 3.09755 D116 -0.03506 0.00015 0.00895 0.00056 0.00951 -0.02555 Item Value Threshold Converged? Maximum Force 0.003670 0.002500 NO RMS Force 0.000469 0.001667 YES Maximum Displacement 0.560688 0.010000 NO RMS Displacement 0.103276 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.902998 0.000000 3 P 2.905722 5.538636 0.000000 4 O 1.611560 1.654060 3.978547 0.000000 5 O 1.637700 3.982502 1.625223 2.506150 0.000000 6 O 3.836136 1.609248 6.347744 2.447963 4.946507 7 O 1.586587 3.803562 3.134417 2.499705 2.569644 8 O 3.062316 1.597311 5.953031 2.573856 4.509188 9 O 3.915428 6.435434 1.594349 5.043861 2.545799 10 O 3.910881 6.081714 1.592302 4.480726 2.493789 11 O 9.233748 7.075293 11.542602 7.941572 10.345272 12 O 8.535322 6.224453 10.566010 7.013480 9.313050 13 O 5.981688 4.281016 8.025959 4.661470 6.906993 14 O 1.479654 3.184025 3.757542 2.586691 2.598138 15 O 3.843728 1.471295 6.137679 2.627550 4.518481 16 O 3.135763 5.967089 1.488025 4.427440 2.576843 17 O 8.135433 8.138108 9.888199 8.050746 9.437737 18 N 7.213352 5.942888 9.253587 6.235723 8.334859 19 N 5.017891 4.309860 7.215742 4.370932 6.313588 20 N 5.843953 5.997719 7.758363 5.823562 7.198384 21 N 8.536991 7.709414 10.453824 7.875091 9.742558 22 C 5.240569 2.646743 7.750953 3.817220 6.312897 23 C 7.218679 5.522422 9.288908 5.986849 8.227600 24 C 6.117724 3.844048 8.319270 4.625157 7.010578 25 C 7.841780 5.691788 10.176394 6.540151 8.953825 26 C 7.584619 5.159897 9.858929 6.114476 8.535596 27 C 6.360184 5.467138 8.443219 5.624773 7.592626 28 C 7.125642 6.978476 9.000593 6.919683 8.439309 29 C 7.296926 6.682891 9.263657 6.768405 8.559595 30 C 4.785285 4.744977 6.892080 4.592375 6.163248 31 C 8.454400 7.303408 10.410739 7.570402 9.588006 32 H 2.168394 4.720822 2.592062 3.299522 2.588837 33 H 2.744411 2.173428 5.537446 2.739650 4.143404 34 H 4.589454 6.837493 2.154259 5.202288 3.318632 35 H 3.967276 6.549530 2.168018 5.273104 2.893471 36 H 9.485549 7.456070 11.841938 8.301481 10.686486 37 H 8.640744 6.244327 10.599500 7.064898 9.306154 38 H 4.428546 3.458250 6.682916 3.546952 5.653214 39 H 5.531239 2.693763 8.008080 4.068646 6.480743 40 H 5.656404 3.153657 8.333199 4.416944 6.913697 41 H 7.974710 6.357087 9.833225 6.708103 8.844724 42 H 6.139582 3.958689 8.086040 4.567173 6.793706 43 H 7.457889 5.296118 9.969536 6.264714 8.711083 44 H 7.883557 5.228618 10.297972 6.417372 8.880139 45 H 3.812370 4.160816 5.984662 3.852326 5.242858 46 H 9.349053 8.044784 11.263388 8.366030 10.422780 6 7 8 9 10 6 O 0.000000 7 O 4.170775 0.000000 8 O 2.500213 3.799392 0.000000 9 O 7.489121 4.486547 6.776475 0.000000 10 O 6.683039 4.043891 6.831220 2.482831 0.000000 11 O 5.576574 9.019236 7.439656 12.870004 11.598593 12 O 4.862511 8.617141 7.126205 11.789815 10.364365 13 O 2.693750 5.755895 5.044501 9.390436 7.998407 14 O 4.421594 2.643417 2.735998 4.306074 5.021659 15 O 2.620541 5.023360 2.642052 6.784274 6.546257 16 O 6.596719 2.680764 6.095412 2.630312 2.636306 17 O 7.146132 6.924974 7.581008 11.309598 10.454816 18 N 4.394175 6.559300 6.196408 10.723238 9.363092 19 N 3.125682 4.274487 4.247812 8.638390 7.628427 20 N 5.207221 4.703266 5.427300 9.144235 8.426218 21 N 6.292729 7.584397 7.627245 11.963080 10.680596 22 C 1.445854 5.600686 3.373363 8.847677 8.007948 23 C 3.913532 6.840826 6.065109 10.695392 9.276637 24 C 2.412685 6.259126 4.759097 9.533112 8.317614 25 C 4.176629 7.682347 6.108387 11.483876 10.272860 26 C 3.782516 7.698309 5.881968 11.064106 9.856870 27 C 4.090041 5.563033 5.468548 9.908808 8.731676 28 C 5.942317 5.990103 6.518448 10.439849 9.530040 29 C 5.397248 6.311845 6.483097 10.745974 9.614699 30 C 3.947030 3.797088 4.319424 8.283142 7.519045 31 C 5.772263 7.665908 7.445373 11.913873 10.511656 32 H 5.122513 0.994811 4.732665 3.978330 3.568470 33 H 3.366378 3.679109 0.985926 6.193120 6.580704 34 H 7.302441 4.421806 7.542055 3.029583 0.972906 35 H 7.698372 4.579993 6.671263 0.973801 3.371201 36 H 5.963224 9.162258 7.638506 13.195533 11.981462 37 H 5.044192 8.875819 7.276489 11.741944 10.338765 38 H 2.191425 3.921460 3.686939 8.076417 7.019984 39 H 2.090407 6.160308 3.551277 8.956755 8.251875 40 H 2.058768 5.906668 3.359882 9.434273 8.736831 41 H 4.761845 7.561972 7.041144 11.264158 9.658128 42 H 2.760991 6.401031 5.160971 9.251786 7.911838 43 H 3.878060 7.317023 5.448450 11.238853 10.236158 44 H 4.062901 8.161560 5.845833 11.405730 10.387514 45 H 3.717323 2.852268 3.630621 7.312108 6.754557 46 H 6.466580 8.614330 8.293643 12.769623 11.264930 11 12 13 14 15 11 O 0.000000 12 O 2.710603 0.000000 13 O 3.607339 3.058618 0.000000 14 O 9.807191 9.269223 6.851825 0.000000 15 O 7.596959 6.359215 5.051826 3.957136 0.000000 16 O 11.538381 10.886310 8.108949 3.914775 6.844426 17 O 7.215596 8.835171 6.442660 8.586195 9.539997 18 N 3.212894 4.288388 2.333051 7.992420 6.974754 19 N 5.157299 5.713370 2.840469 5.699578 5.642578 20 N 6.903675 7.956186 5.178703 6.290379 7.442177 21 N 4.560054 6.316464 4.564953 9.224623 8.895032 22 C 4.517643 3.763450 2.437108 5.685333 3.105123 23 C 2.482747 2.862739 1.418908 8.023760 6.305808 24 C 3.650250 2.454490 1.443888 6.824012 4.244151 25 C 1.402949 2.379898 2.350232 8.428641 6.275334 26 C 2.449220 1.414008 2.387416 8.183442 5.418673 27 C 4.345071 5.361843 2.844138 7.067173 6.693839 28 C 6.374857 7.788923 5.279654 7.638696 8.369223 29 C 5.018541 6.467231 4.177388 7.936017 7.967305 30 C 6.390531 7.083343 4.196665 5.320938 6.187675 31 C 3.447200 5.083896 3.664061 9.213539 8.352121 32 H 9.884168 9.456050 6.571059 3.146375 5.854789 33 H 8.422300 8.071681 5.946025 1.989030 2.995824 34 H 11.991476 10.830973 8.391507 5.733629 7.398580 35 H 13.142802 12.196732 9.748354 4.034049 6.929807 36 H 0.970191 3.664146 4.070967 10.006471 8.102279 37 H 3.607531 0.969545 3.619581 9.360958 6.159783 38 H 5.129515 5.210931 2.253508 5.199241 4.740495 39 H 5.123120 4.020706 3.369552 5.844205 2.598387 40 H 4.185853 4.099717 2.825009 5.920196 3.756799 41 H 2.622457 2.684203 2.087142 8.885878 7.046922 42 H 4.438664 2.573125 2.055960 6.956178 4.110564 43 H 2.077738 3.318705 2.699910 7.886327 5.976050 44 H 2.887072 2.087466 3.312469 8.309200 5.294019 45 H 7.126475 7.540219 4.612513 4.281222 5.631388 46 H 3.148722 4.883669 4.112121 10.141849 8.983981 16 17 18 19 20 16 O 0.000000 17 O 8.956736 0.000000 18 N 8.976419 4.604727 0.000000 19 N 6.819224 4.076619 2.491408 0.000000 20 N 6.927360 2.307122 4.099653 2.382560 0.000000 21 N 9.881840 3.060661 2.255881 3.569517 3.770310 22 C 8.040803 7.547530 4.196582 3.684588 5.889110 23 C 9.244132 6.022097 1.451802 3.196665 5.255111 24 C 8.605693 7.587186 3.519734 3.836600 6.199071 25 C 10.205784 6.727216 2.521796 4.021602 6.009532 26 C 10.111554 7.990600 3.687060 4.721532 6.954248 27 C 8.016979 3.606572 1.374731 1.369963 2.741404 28 C 8.188656 1.217976 3.610471 2.859799 1.430998 29 C 8.646797 2.386484 2.218453 2.415145 2.427136 30 C 6.252803 3.471734 3.660255 1.379995 1.288487 31 C 10.015795 4.271511 1.395950 3.546878 4.501636 32 H 1.794033 7.338256 7.295696 5.056915 5.220038 33 H 5.689219 8.085779 7.072805 4.977563 5.876025 34 H 2.725257 10.468405 9.597797 7.917398 8.555369 35 H 2.817375 11.317042 10.997081 8.793113 9.138141 36 H 11.722362 6.621812 3.112768 5.090364 6.554318 37 H 11.048385 9.677623 5.150968 6.350977 8.660269 38 H 6.482798 5.085787 2.804838 1.014775 3.284115 39 H 8.463286 8.601353 5.238073 4.746134 6.896916 40 H 8.477230 7.021958 3.989881 3.484081 5.487808 41 H 9.825702 6.618704 2.073584 4.091920 6.053640 42 H 8.531951 8.431225 4.326020 4.583200 6.964001 43 H 9.930958 6.254530 2.656685 3.614607 5.447556 44 H 10.606157 8.594874 4.545859 5.350300 7.510524 45 H 5.353273 4.365068 4.543039 2.073428 2.060921 46 H 10.932261 5.192165 2.157874 4.540330 5.580479 21 22 23 24 25 21 N 0.000000 22 C 6.231834 0.000000 23 C 3.633335 3.393907 0.000000 24 C 5.744888 1.527671 2.346161 0.000000 25 C 4.369786 3.178001 1.543959 2.369122 0.000000 26 C 5.765835 2.555769 2.365555 1.545779 1.535088 27 C 2.264441 4.262245 2.558981 4.024189 3.475790 28 C 2.583533 6.364714 4.975985 6.414230 5.731310 29 C 1.383649 5.579164 3.640885 5.362742 4.449076 30 C 4.074706 4.735721 4.548311 5.124260 5.312415 31 C 1.305142 5.517018 2.525645 4.794883 3.307805 32 H 8.188741 6.557117 7.636671 7.142094 8.565461 33 H 8.406409 4.319955 6.999789 5.689013 7.090090 34 H 10.778693 8.634642 9.602971 8.845821 10.700163 35 H 12.158783 9.059193 11.028893 9.869481 11.749371 36 H 4.003321 5.004246 2.832145 4.304301 1.936411 37 H 7.239577 3.934202 3.703917 2.741824 3.232138 38 H 4.353087 2.895816 3.038000 3.097994 3.845315 39 H 7.290921 1.094558 4.313076 2.162729 3.897616 40 H 5.808056 1.095309 3.411389 2.184537 2.917673 41 H 3.967279 4.234386 1.096699 2.934316 2.165979 42 H 6.579755 2.155324 3.095144 1.095189 3.291688 43 H 4.279850 2.921349 2.155861 2.671883 1.100333 44 H 6.512402 2.650956 3.348506 2.213148 2.197757 45 H 5.157015 4.749678 5.227720 5.363011 5.939220 46 H 2.132300 6.042656 2.794745 5.125282 3.406259 26 27 28 29 30 26 C 0.000000 27 C 4.528301 0.000000 28 C 6.908293 2.470636 0.000000 29 C 5.697507 1.384150 1.466166 0.000000 30 C 6.044205 2.324924 2.374751 2.708644 0.000000 31 C 4.673207 2.194525 3.577019 2.136193 4.444644 32 H 8.596948 6.281824 6.498303 6.924538 4.474028 33 H 6.848960 6.257592 7.080207 7.199137 4.839040 34 H 10.371810 8.951942 9.609625 9.741527 7.749236 35 H 11.379044 10.102999 10.487480 10.891342 8.327473 36 H 3.260353 4.140712 5.889397 4.573598 6.206879 37 H 1.953091 6.146326 8.596798 7.316745 7.705621 38 H 4.218659 2.091879 3.869475 3.334991 2.101992 39 H 2.939568 5.354424 7.425510 6.662621 5.724941 40 H 2.718444 3.963268 5.893180 5.155420 4.453888 41 H 2.758718 3.339256 5.648668 4.249169 5.416188 42 H 2.195073 4.851710 7.244414 6.207457 5.833473 43 H 2.153196 3.218305 5.263089 4.144749 4.774552 44 H 1.099315 5.262340 7.528563 6.398313 6.590308 45 H 6.454430 3.283642 3.367987 3.796657 1.089691 46 H 4.739259 3.223052 4.605682 3.194063 5.509251 31 32 33 34 35 31 C 0.000000 32 H 8.336706 0.000000 33 H 8.303515 4.507249 0.000000 34 H 10.667025 3.799584 7.316801 0.000000 35 H 12.177343 4.089601 5.979967 3.878676 0.000000 36 H 3.046579 10.015945 8.605803 12.342358 13.422916 37 H 6.018975 9.709599 8.186124 10.853392 12.173953 38 H 4.076353 4.775070 4.464927 7.391139 8.284024 39 H 6.534614 7.107234 4.411246 8.960601 9.160842 40 H 5.200425 6.889244 4.340587 9.341798 9.556373 41 H 2.724335 8.295269 7.963477 9.928429 11.670542 42 H 5.587736 7.224672 6.013549 8.457537 9.672470 43 H 3.476662 8.236232 6.423095 10.695652 11.416650 44 H 5.491975 9.100644 6.798682 10.973493 11.663733 45 H 5.456667 3.569701 3.994967 7.041480 7.304010 46 H 1.082776 9.284902 9.185597 11.414542 13.075531 36 37 38 39 40 36 H 0.000000 37 H 4.569002 0.000000 38 H 5.248070 5.735260 0.000000 39 H 5.694810 3.943377 3.928375 0.000000 40 H 4.505154 4.425529 2.942356 1.785124 0.000000 41 H 3.078603 3.538701 3.929954 5.052095 4.388766 42 H 5.188241 2.531430 3.736466 2.414515 3.072961 43 H 2.213681 4.059934 3.535398 3.687846 2.307307 44 H 3.635448 2.296238 4.840029 2.703396 2.647442 45 H 7.027537 8.058495 2.361807 5.625985 4.570308 46 H 2.769105 5.839471 4.957370 6.989457 5.772396 41 42 43 44 45 41 H 0.000000 42 H 3.396503 0.000000 43 H 3.049589 3.737332 0.000000 44 H 3.819055 2.794703 2.438877 0.000000 45 H 6.117011 5.965534 5.371194 6.923413 0.000000 46 H 2.624225 5.845895 3.817302 5.569199 6.502569 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.226977 -0.033160 -0.618790 2 15 0 1.095917 -1.924089 -1.175898 3 15 0 5.458380 0.585449 1.136596 4 8 0 2.078673 -1.066172 -0.158998 5 8 0 4.441935 -0.445989 0.398810 6 8 0 -0.302868 -1.529245 -0.485118 7 8 0 2.679821 1.359201 -0.090387 8 8 0 1.067035 -1.070516 -2.525705 9 8 0 6.911283 0.094845 0.700330 10 8 0 5.372323 0.093888 2.648676 11 8 0 -5.837418 -1.594056 0.195126 12 8 0 -4.316625 -3.407774 1.516105 13 8 0 -2.398026 -1.055552 1.140372 14 8 0 3.603014 -0.163676 -2.043900 15 8 0 1.408445 -3.359807 -1.251727 16 8 0 5.106555 2.002516 0.849617 17 8 0 -3.148189 5.013690 -0.886801 18 7 0 -3.788175 0.794284 0.842518 19 7 0 -1.592425 1.305456 -0.217905 20 7 0 -1.382423 3.535674 -1.029458 21 7 0 -4.736576 2.817998 0.535736 22 6 0 -1.475642 -2.344092 -0.711214 23 6 0 -3.750936 -0.627932 1.131729 24 6 0 -2.293776 -2.381487 0.578373 25 6 0 -4.441670 -1.517476 0.075601 26 6 0 -3.745365 -2.858791 0.344910 27 6 0 -2.871862 1.581639 0.186525 28 6 0 -2.715754 3.898408 -0.657425 29 6 0 -3.459647 2.821259 0.002889 30 6 0 -0.914449 2.357434 -0.799350 31 6 0 -4.900368 1.618370 1.023037 32 1 0 3.399659 1.921837 0.303217 33 1 0 1.969223 -0.916704 -2.892378 34 1 0 5.495676 0.826362 3.277017 35 1 0 7.151178 0.373802 -0.201291 36 1 0 -6.218653 -0.818007 -0.244965 37 1 0 -3.939174 -4.289041 1.660733 38 1 0 -1.129554 0.435386 0.023956 39 1 0 -1.177276 -3.358106 -0.995488 40 1 0 -2.037093 -1.889487 -1.534504 41 1 0 -4.229853 -0.790376 2.104867 42 1 0 -1.782441 -3.009331 1.315793 43 1 0 -4.138834 -1.161796 -0.920650 44 1 0 -3.829934 -3.545776 -0.509136 45 1 0 0.112305 2.117519 -1.074383 46 1 0 -5.778000 1.252054 1.540703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1806086 0.0672998 0.0556921 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4090.6648526130 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50034520 A.U. after 13 cycles Convg = 0.3203D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004353732 RMS 0.000753895 Step number 35 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.05D-01 RLast= 6.15D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00156 0.00445 0.00480 0.00692 0.01033 Eigenvalues --- 0.01085 0.01316 0.01407 0.01727 0.02033 Eigenvalues --- 0.02170 0.02301 0.02388 0.02415 0.02607 Eigenvalues --- 0.02690 0.02833 0.02906 0.03103 0.03301 Eigenvalues --- 0.03669 0.04218 0.04359 0.04548 0.05127 Eigenvalues --- 0.05292 0.05327 0.05410 0.05495 0.05532 Eigenvalues --- 0.05602 0.05706 0.05843 0.05983 0.06126 Eigenvalues --- 0.06388 0.07295 0.07553 0.07696 0.08166 Eigenvalues --- 0.09257 0.09771 0.11740 0.12743 0.13604 Eigenvalues --- 0.13727 0.14015 0.14626 0.14922 0.15272 Eigenvalues --- 0.15668 0.15717 0.15905 0.15963 0.15986 Eigenvalues --- 0.16009 0.16020 0.16052 0.16168 0.16280 Eigenvalues --- 0.16594 0.17016 0.17233 0.17425 0.17925 Eigenvalues --- 0.20072 0.20186 0.21342 0.21666 0.22178 Eigenvalues --- 0.22475 0.22724 0.23187 0.23617 0.24005 Eigenvalues --- 0.24415 0.24673 0.24983 0.24999 0.25298 Eigenvalues --- 0.25537 0.26723 0.27292 0.27828 0.28828 Eigenvalues --- 0.32034 0.33917 0.34040 0.34234 0.34247 Eigenvalues --- 0.34313 0.34383 0.37527 0.38778 0.39236 Eigenvalues --- 0.39872 0.41218 0.41686 0.42800 0.44256 Eigenvalues --- 0.45851 0.47073 0.49259 0.50116 0.51102 Eigenvalues --- 0.51439 0.51505 0.54507 0.55634 0.56606 Eigenvalues --- 0.58164 0.59712 0.61311 0.63839 0.64531 Eigenvalues --- 0.66827 0.70997 0.76968 0.77425 0.78176 Eigenvalues --- 0.79704 0.90937 0.93719 0.94710 0.95468 Eigenvalues --- 0.95729 0.98534 0.99034 0.99774 0.99995 Eigenvalues --- 1.01116 1.031141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.933 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07961574 RMS(Int)= 0.00236298 Iteration 2 RMS(Cart)= 0.00702133 RMS(Int)= 0.00002448 Iteration 3 RMS(Cart)= 0.00004125 RMS(Int)= 0.00001870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001870 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04541 -0.00041 0.00000 -0.00759 -0.00759 3.03781 R2 3.09481 0.00164 0.00000 -0.00186 -0.00186 3.09294 R3 2.99822 -0.00186 0.00000 -0.00453 -0.00453 2.99369 R4 2.79614 0.00057 0.00000 0.00431 0.00431 2.80045 R5 3.12572 -0.00078 0.00000 0.00697 0.00697 3.13269 R6 3.04104 -0.00144 0.00000 0.00050 0.00050 3.04154 R7 3.01848 -0.00054 0.00000 -0.00587 -0.00587 3.01261 R8 2.78034 0.00020 0.00000 0.00022 0.00022 2.78057 R9 3.07123 -0.00049 0.00000 0.00127 0.00127 3.07249 R10 3.01288 -0.00006 0.00000 0.00027 0.00027 3.01315 R11 3.00901 -0.00039 0.00000 -0.00165 -0.00165 3.00736 R12 2.81196 -0.00042 0.00000 -0.00117 -0.00117 2.81079 R13 2.73227 -0.00025 0.00000 -0.00209 -0.00209 2.73018 R14 1.87992 -0.00006 0.00000 -0.00134 -0.00134 1.87858 R15 1.86313 -0.00139 0.00000 0.00451 0.00451 1.86764 R16 1.84022 -0.00017 0.00000 -0.00012 -0.00012 1.84010 R17 1.83853 -0.00026 0.00000 -0.00016 -0.00016 1.83837 R18 2.65119 -0.00012 0.00000 0.00016 0.00016 2.65135 R19 1.83340 -0.00005 0.00000 -0.00002 -0.00002 1.83338 R20 2.67209 -0.00020 0.00000 -0.00026 -0.00026 2.67183 R21 1.83217 0.00003 0.00000 0.00004 0.00004 1.83222 R22 2.68135 0.00084 0.00000 -0.00006 -0.00005 2.68130 R23 2.72855 0.00059 0.00000 -0.00024 -0.00025 2.72830 R24 2.30164 -0.00006 0.00000 -0.00003 -0.00003 2.30161 R25 2.74351 0.00072 0.00000 -0.00054 -0.00054 2.74297 R26 2.59786 0.00017 0.00000 -0.00016 -0.00015 2.59772 R27 2.63796 0.00013 0.00000 -0.00019 -0.00019 2.63778 R28 2.58886 -0.00045 0.00000 -0.00034 -0.00034 2.58852 R29 2.60781 -0.00008 0.00000 -0.00134 -0.00134 2.60647 R30 1.91765 -0.00038 0.00000 -0.00002 -0.00002 1.91762 R31 2.70420 -0.00042 0.00000 0.00037 0.00036 2.70456 R32 2.43489 -0.00042 0.00000 -0.00012 -0.00013 2.43476 R33 2.61472 -0.00042 0.00000 -0.00016 -0.00018 2.61454 R34 2.46636 -0.00026 0.00000 -0.00015 -0.00016 2.46621 R35 2.88688 0.00021 0.00000 0.00156 0.00156 2.88844 R36 2.06842 -0.00003 0.00000 -0.00002 -0.00002 2.06840 R37 2.06983 -0.00022 0.00000 -0.00030 -0.00030 2.06953 R38 2.91766 -0.00004 0.00000 -0.00104 -0.00101 2.91665 R39 2.07246 -0.00009 0.00000 0.00008 0.00008 2.07254 R40 2.92110 0.00042 0.00000 0.00198 0.00196 2.92306 R41 2.06961 0.00009 0.00000 0.00041 0.00041 2.07002 R42 2.90090 0.00005 0.00000 0.00134 0.00134 2.90224 R43 2.07933 -0.00022 0.00000 -0.00014 -0.00014 2.07919 R44 2.07740 -0.00001 0.00000 0.00024 0.00024 2.07765 R45 2.61566 0.00026 0.00000 -0.00021 -0.00021 2.61545 R46 2.77065 -0.00017 0.00000 0.00002 0.00001 2.77067 R47 2.05922 -0.00010 0.00000 0.00031 0.00031 2.05953 R48 2.04615 -0.00009 0.00000 0.00002 0.00002 2.04617 A1 1.76171 -0.00272 0.00000 0.00799 0.00799 1.76969 A2 1.79444 0.00151 0.00000 -0.00057 -0.00057 1.79386 A3 1.98159 0.00011 0.00000 -0.00379 -0.00378 1.97780 A4 1.84432 0.00173 0.00000 0.00122 0.00122 1.84553 A5 1.96891 0.00064 0.00000 -0.00357 -0.00356 1.96535 A6 2.07810 -0.00140 0.00000 0.00037 0.00036 2.07846 A7 1.69640 0.00214 0.00000 -0.00159 -0.00159 1.69482 A8 1.82668 -0.00148 0.00000 -0.00713 -0.00713 1.81955 A9 1.99502 -0.00038 0.00000 0.00047 0.00047 1.99548 A10 1.78842 -0.00132 0.00000 0.00525 0.00524 1.79366 A11 2.03330 -0.00040 0.00000 -0.00341 -0.00343 2.02987 A12 2.07344 0.00141 0.00000 0.00514 0.00514 2.07858 A13 1.82392 0.00060 0.00000 0.00396 0.00396 1.82787 A14 1.77355 -0.00104 0.00000 -0.00603 -0.00603 1.76752 A15 1.94868 0.00106 0.00000 0.00093 0.00093 1.94961 A16 1.78657 -0.00034 0.00000 -0.00238 -0.00238 1.78419 A17 2.04399 0.00035 0.00000 0.00149 0.00148 2.04547 A18 2.05370 -0.00075 0.00000 0.00128 0.00128 2.05498 A19 2.19004 -0.00079 0.00000 -0.00342 -0.00342 2.18662 A20 2.19700 0.00435 0.00000 0.00680 0.00680 2.20380 A21 2.09398 -0.00157 0.00000 0.00265 0.00265 2.09664 A22 1.95904 -0.00075 0.00000 -0.00115 -0.00115 1.95790 A23 1.96178 -0.00138 0.00000 -0.00677 -0.00677 1.95501 A24 1.97110 -0.00013 0.00000 0.00355 0.00355 1.97465 A25 1.95415 -0.00007 0.00000 0.00220 0.00220 1.95634 A26 1.88454 -0.00001 0.00000 -0.00050 -0.00050 1.88404 A27 1.89565 0.00001 0.00000 -0.00028 -0.00028 1.89537 A28 1.92114 0.00031 0.00000 0.00061 0.00045 1.92159 A29 2.26402 0.00136 0.00000 0.00077 0.00070 2.26472 A30 2.18094 -0.00099 0.00000 0.00203 0.00196 2.18290 A31 1.82828 -0.00036 0.00000 -0.00011 -0.00014 1.82814 A32 2.01477 0.00003 0.00000 0.00007 0.00007 2.01483 A33 2.12761 0.00002 0.00000 0.00049 0.00047 2.12808 A34 2.12932 -0.00001 0.00000 0.00099 0.00097 2.13028 A35 2.12207 -0.00003 0.00000 -0.00066 -0.00066 2.12141 A36 1.83565 -0.00005 0.00000 0.00008 0.00008 1.83573 A37 1.89250 0.00095 0.00000 0.00687 0.00687 1.89937 A38 1.91943 -0.00075 0.00000 0.00119 0.00119 1.92061 A39 1.87487 -0.00008 0.00000 -0.00406 -0.00406 1.87081 A40 1.92042 -0.00045 0.00000 -0.00298 -0.00299 1.91743 A41 1.94997 0.00026 0.00000 -0.00038 -0.00038 1.94959 A42 1.90606 0.00005 0.00000 -0.00056 -0.00056 1.90550 A43 1.89748 0.00128 0.00000 0.00010 0.00012 1.89760 A44 1.83082 0.00002 0.00000 -0.00155 -0.00159 1.82923 A45 1.94586 -0.00074 0.00000 -0.00064 -0.00063 1.94523 A46 2.00057 -0.00055 0.00000 0.00323 0.00325 2.00382 A47 1.88669 -0.00034 0.00000 -0.00044 -0.00045 1.88624 A48 1.90315 0.00031 0.00000 -0.00075 -0.00074 1.90241 A49 1.92277 0.00070 0.00000 0.00039 0.00043 1.92320 A50 1.84891 -0.00067 0.00000 0.00181 0.00173 1.85063 A51 1.87347 0.00019 0.00000 -0.00042 -0.00040 1.87307 A52 1.96381 0.00042 0.00000 -0.00212 -0.00208 1.96173 A53 1.90962 -0.00059 0.00000 0.00237 0.00234 1.91197 A54 1.94241 -0.00003 0.00000 -0.00200 -0.00198 1.94043 A55 2.00232 -0.00001 0.00000 -0.00024 -0.00021 2.00211 A56 1.96993 -0.00014 0.00000 -0.00140 -0.00138 1.96855 A57 1.94829 -0.00003 0.00000 0.00064 0.00064 1.94892 A58 1.75228 -0.00007 0.00000 0.00098 0.00094 1.75322 A59 1.88596 0.00001 0.00000 -0.00075 -0.00075 1.88521 A60 1.89278 0.00025 0.00000 0.00083 0.00083 1.89361 A61 1.95430 -0.00040 0.00000 -0.00051 -0.00050 1.95379 A62 1.87685 -0.00058 0.00000 0.00007 0.00010 1.87695 A63 1.94957 0.00019 0.00000 -0.00011 -0.00013 1.94944 A64 1.75448 0.00077 0.00000 0.00336 0.00327 1.75775 A65 1.96334 -0.00010 0.00000 -0.00120 -0.00117 1.96217 A66 1.95503 0.00013 0.00000 -0.00128 -0.00126 1.95377 A67 2.27562 0.00024 0.00000 -0.00015 -0.00017 2.27546 A68 1.86836 0.00001 0.00000 0.00017 0.00019 1.86854 A69 2.13883 -0.00025 0.00000 -0.00005 -0.00005 2.13878 A70 2.11059 -0.00002 0.00000 -0.00017 -0.00017 2.11043 A71 2.18634 0.00006 0.00000 0.00008 0.00008 2.18642 A72 1.98625 -0.00004 0.00000 0.00008 0.00008 1.98633 A73 1.91633 0.00007 0.00000 -0.00015 -0.00016 1.91617 A74 2.26974 -0.00017 0.00000 0.00024 0.00024 2.26998 A75 2.09700 0.00010 0.00000 -0.00014 -0.00014 2.09686 A76 2.20668 0.00018 0.00000 0.00064 0.00064 2.20732 A77 1.98386 0.00004 0.00000 0.00047 0.00047 1.98434 A78 2.09263 -0.00022 0.00000 -0.00111 -0.00111 2.09152 A79 1.97615 0.00033 0.00000 0.00002 0.00003 1.97618 A80 2.10352 -0.00014 0.00000 0.00020 0.00019 2.10371 A81 2.20333 -0.00020 0.00000 -0.00021 -0.00022 2.20311 D1 -2.38592 0.00034 0.00000 0.11181 0.11182 -2.27411 D2 1.99429 -0.00109 0.00000 0.10822 0.10822 2.10250 D3 -0.27428 -0.00053 0.00000 0.11069 0.11068 -0.16360 D4 -2.44797 0.00082 0.00000 -0.01219 -0.01220 -2.46017 D5 -0.58417 0.00199 0.00000 -0.00964 -0.00964 -0.59381 D6 1.71462 0.00204 0.00000 -0.01085 -0.01084 1.70378 D7 2.42623 0.00120 0.00000 0.03150 0.03150 2.45774 D8 0.58628 0.00307 0.00000 0.02266 0.02266 0.60894 D9 -1.64894 0.00168 0.00000 0.02620 0.02620 -1.62273 D10 -2.25691 -0.00094 0.00000 -0.07076 -0.07077 -2.32768 D11 -0.42518 -0.00198 0.00000 -0.06715 -0.06715 -0.49233 D12 1.87251 -0.00164 0.00000 -0.06593 -0.06593 1.80659 D13 -2.79323 -0.00093 0.00000 -0.02727 -0.02728 -2.82051 D14 1.62577 0.00031 0.00000 -0.02045 -0.02045 1.60532 D15 -0.66791 -0.00015 0.00000 -0.02933 -0.02932 -0.69723 D16 0.98779 -0.00197 0.00000 -0.11358 -0.11358 0.87421 D17 2.75023 -0.00050 0.00000 -0.11563 -0.11565 2.63458 D18 -1.26371 -0.00118 0.00000 -0.11169 -0.11167 -1.37538 D19 -2.16140 0.00074 0.00000 0.06262 0.06261 -2.09879 D20 2.26828 0.00127 0.00000 0.06601 0.06602 2.33430 D21 0.06437 0.00226 0.00000 0.06783 0.06784 0.13221 D22 1.36519 0.00097 0.00000 -0.06450 -0.06450 1.30069 D23 -3.07419 -0.00008 0.00000 -0.07058 -0.07058 3.13841 D24 -0.80069 -0.00112 0.00000 -0.06984 -0.06985 -0.87054 D25 -2.59269 -0.00001 0.00000 -0.03396 -0.03395 -2.62664 D26 1.80788 -0.00024 0.00000 -0.03570 -0.03570 1.77218 D27 -0.45964 0.00013 0.00000 -0.03655 -0.03655 -0.49619 D28 2.51127 -0.00070 0.00000 -0.04693 -0.04692 2.46436 D29 0.41072 -0.00029 0.00000 -0.04823 -0.04823 0.36249 D30 -1.66184 0.00011 0.00000 -0.04584 -0.04584 -1.70768 D31 1.45030 0.00003 0.00000 -0.00646 -0.00645 1.44386 D32 -2.83978 -0.00016 0.00000 -0.00632 -0.00634 -2.84611 D33 -0.70247 0.00005 0.00000 -0.00579 -0.00579 -0.70825 D34 -1.30969 0.00028 0.00000 0.00548 0.00544 -1.30426 D35 3.06211 -0.00013 0.00000 0.00172 0.00176 3.06387 D36 0.91031 -0.00002 0.00000 0.00335 0.00335 0.91366 D37 -2.50205 -0.00003 0.00000 -0.02424 -0.02424 -2.52629 D38 -0.35442 0.00002 0.00000 -0.02125 -0.02124 -0.37566 D39 1.70293 0.00002 0.00000 -0.02337 -0.02338 1.67956 D40 2.01613 0.00080 0.00000 0.02635 0.02635 2.04248 D41 -0.11226 0.00031 0.00000 0.02757 0.02756 -0.08470 D42 -2.18916 0.00060 0.00000 0.02917 0.02918 -2.15999 D43 0.42035 0.00068 0.00000 -0.00487 -0.00489 0.41546 D44 -1.62160 0.00011 0.00000 -0.00497 -0.00497 -1.62656 D45 2.53526 0.00034 0.00000 -0.00585 -0.00585 2.52941 D46 -2.89597 0.00072 0.00000 0.01867 0.01866 -2.87730 D47 1.34527 0.00016 0.00000 0.01857 0.01859 1.36386 D48 -0.78105 0.00038 0.00000 0.01770 0.01770 -0.76335 D49 -0.17789 0.00032 0.00000 0.01954 0.01953 -0.15836 D50 2.99316 0.00020 0.00000 0.02072 0.02071 3.01387 D51 3.11157 0.00037 0.00000 -0.00054 -0.00054 3.11102 D52 -0.00057 0.00025 0.00000 0.00064 0.00064 0.00007 D53 -3.00015 -0.00046 0.00000 -0.01942 -0.01943 -3.01958 D54 0.16088 -0.00021 0.00000 -0.01940 -0.01940 0.14148 D55 0.00272 -0.00025 0.00000 -0.00071 -0.00071 0.00202 D56 -3.11943 0.00000 0.00000 -0.00068 -0.00068 -3.12011 D57 -3.08623 0.00006 0.00000 0.00516 0.00516 -3.08107 D58 0.02195 0.00020 0.00000 0.00383 0.00383 0.02578 D59 -0.10399 0.00035 0.00000 0.01594 0.01594 -0.08805 D60 3.00419 0.00050 0.00000 0.01460 0.01460 3.01880 D61 -0.04159 -0.00004 0.00000 -0.00178 -0.00177 -0.04337 D62 3.10206 0.00001 0.00000 -0.00329 -0.00329 3.09877 D63 -3.02366 -0.00034 0.00000 -0.01252 -0.01252 -3.03618 D64 0.11999 -0.00029 0.00000 -0.01403 -0.01403 0.10596 D65 -3.13507 0.00012 0.00000 0.00094 0.00094 -3.13412 D66 0.00905 0.00009 0.00000 0.00286 0.00286 0.01191 D67 0.02577 -0.00011 0.00000 -0.00166 -0.00166 0.02411 D68 -3.11799 -0.00016 0.00000 -0.00007 -0.00007 -3.11806 D69 0.00316 0.00003 0.00000 -0.00003 -0.00003 0.00313 D70 -3.12143 -0.00006 0.00000 0.00363 0.00363 -3.11780 D71 -0.00363 0.00014 0.00000 0.00046 0.00046 -0.00318 D72 3.11720 -0.00013 0.00000 0.00044 0.00043 3.11763 D73 0.78676 0.00087 0.00000 -0.01841 -0.01838 0.76838 D74 2.84557 0.00077 0.00000 -0.01723 -0.01725 2.82832 D75 -1.26893 0.00058 0.00000 -0.01956 -0.01956 -1.28849 D76 2.88670 0.00028 0.00000 -0.01451 -0.01448 2.87222 D77 -1.33768 0.00017 0.00000 -0.01332 -0.01336 -1.35103 D78 0.83100 -0.00002 0.00000 -0.01565 -0.01566 0.81534 D79 -1.27619 0.00021 0.00000 -0.01753 -0.01750 -1.29369 D80 0.78262 0.00011 0.00000 -0.01634 -0.01637 0.76624 D81 2.95130 -0.00008 0.00000 -0.01867 -0.01868 2.93262 D82 2.78998 -0.00064 0.00000 0.00482 0.00481 2.79479 D83 0.67294 -0.00043 0.00000 0.00599 0.00597 0.67891 D84 -1.30744 -0.00068 0.00000 0.00490 0.00490 -1.30254 D85 -1.41350 0.00064 0.00000 0.00571 0.00571 -1.40780 D86 2.75264 0.00086 0.00000 0.00688 0.00687 2.75951 D87 0.77226 0.00061 0.00000 0.00579 0.00580 0.77806 D88 0.70382 0.00006 0.00000 0.00679 0.00679 0.71061 D89 -1.41322 0.00027 0.00000 0.00796 0.00795 -1.40527 D90 2.88959 0.00002 0.00000 0.00687 0.00688 2.89647 D91 -1.46096 0.00000 0.00000 -0.02405 -0.02404 -1.48499 D92 0.52727 -0.00040 0.00000 -0.02240 -0.02240 0.50487 D93 2.60965 0.00015 0.00000 -0.02250 -0.02250 2.58716 D94 2.72033 -0.00066 0.00000 -0.02449 -0.02448 2.69585 D95 -1.57464 -0.00107 0.00000 -0.02284 -0.02284 -1.59748 D96 0.50775 -0.00052 0.00000 -0.02294 -0.02294 0.48481 D97 0.56986 -0.00017 0.00000 -0.02453 -0.02453 0.54533 D98 2.55809 -0.00058 0.00000 -0.02288 -0.02290 2.53519 D99 -1.64271 -0.00002 0.00000 -0.02298 -0.02300 -1.66571 D100 -0.80212 0.00003 0.00000 0.01089 0.01089 -0.79123 D101 -2.84845 0.00034 0.00000 0.00992 0.00993 -2.83852 D102 1.34633 -0.00004 0.00000 0.00998 0.00999 1.35632 D103 1.33782 -0.00009 0.00000 0.01054 0.01055 1.34837 D104 -0.70851 0.00022 0.00000 0.00956 0.00959 -0.69892 D105 -2.79691 -0.00016 0.00000 0.00962 0.00964 -2.78727 D106 -2.97021 -0.00002 0.00000 0.01042 0.01042 -2.95979 D107 1.26664 0.00028 0.00000 0.00945 0.00946 1.27610 D108 -0.82176 -0.00010 0.00000 0.00951 0.00951 -0.81224 D109 -0.00156 -0.00018 0.00000 -0.00040 -0.00041 -0.00197 D110 3.12498 -0.00010 0.00000 -0.00364 -0.00364 3.12134 D111 -3.11654 -0.00030 0.00000 0.00067 0.00066 -3.11588 D112 0.01000 -0.00022 0.00000 -0.00257 -0.00257 0.00743 D113 -0.04139 0.00013 0.00000 -0.00278 -0.00278 -0.04417 D114 3.11870 0.00003 0.00000 0.00120 0.00120 3.11990 D115 3.09755 0.00016 0.00000 -0.00479 -0.00479 3.09275 D116 -0.02555 0.00007 0.00000 -0.00081 -0.00081 -0.02636 Item Value Threshold Converged? Maximum Force 0.004354 0.002500 NO RMS Force 0.000754 0.001667 YES Maximum Displacement 0.407448 0.010000 NO RMS Displacement 0.076864 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.900171 0.000000 3 P 2.910468 5.517902 0.000000 4 O 1.607542 1.657749 3.989311 0.000000 5 O 1.636715 3.944273 1.625893 2.510529 0.000000 6 O 3.861300 1.609512 6.394733 2.449242 4.957181 7 O 1.584191 3.852079 3.146555 2.494114 2.568143 8 O 3.067438 1.594202 5.946250 2.567280 4.479724 9 O 3.894485 6.375452 1.594490 5.047839 2.550338 10 O 3.932623 6.073452 1.591427 4.515722 2.487503 11 O 9.276776 7.095211 11.628939 7.936822 10.371593 12 O 8.572335 6.209390 10.647110 7.023811 9.333922 13 O 6.021328 4.270320 8.114945 4.641932 6.932758 14 O 1.481937 3.159557 3.755401 2.581944 2.596087 15 O 3.812359 1.471413 6.039634 2.631215 4.419657 16 O 3.149863 5.976398 1.487404 4.424720 2.577713 17 O 8.228560 8.234569 10.016017 8.032304 9.512783 18 N 7.280659 5.976837 9.373024 6.217384 8.385509 19 N 5.100872 4.374020 7.340766 4.360317 6.383521 20 N 5.938963 6.093739 7.884295 5.809529 7.278064 21 N 8.616704 7.771023 10.580699 7.853314 9.801704 22 C 5.259879 2.648053 7.788231 3.823464 6.312614 23 C 7.267938 5.530384 9.388678 5.969603 8.260498 24 C 6.151114 3.835311 8.385930 4.630502 7.026499 25 C 7.883314 5.710758 10.258782 6.535841 8.979512 26 C 7.613989 5.156487 9.924810 6.119506 8.549417 27 C 6.438976 5.524694 8.568434 5.608788 7.655235 28 C 7.217696 7.068607 9.129359 6.902242 8.513630 29 C 7.381912 6.754955 9.392309 6.749810 8.626010 30 C 4.879405 4.831899 7.018484 4.581597 6.243194 31 C 8.525314 7.345686 10.533022 7.548807 9.639113 32 H 2.164931 4.759621 2.612988 3.301830 2.593623 33 H 2.656055 2.167804 5.435343 2.676214 4.038751 34 H 4.633309 6.863641 2.154867 5.256662 3.321576 35 H 3.904717 6.437766 2.170438 5.229013 2.870121 36 H 9.533565 7.489242 11.932994 8.294457 10.717943 37 H 8.668361 6.215631 10.667677 7.079254 9.317871 38 H 4.503108 3.493168 6.808333 3.537989 5.721262 39 H 5.536859 2.687657 8.017064 4.087451 6.462193 40 H 5.678111 3.172878 8.374942 4.417857 6.917508 41 H 8.019373 6.346761 9.934262 6.683441 8.871525 42 H 6.182527 3.944733 8.160001 4.592932 6.818179 43 H 7.500602 5.335785 10.047146 6.264367 8.739502 44 H 7.897549 5.224038 10.341926 6.424038 8.880684 45 H 3.910601 4.250673 6.107222 3.846599 5.329136 46 H 9.414791 8.075963 11.382983 8.343141 10.467807 6 7 8 9 10 6 O 0.000000 7 O 4.267915 0.000000 8 O 2.503251 3.873688 0.000000 9 O 7.496381 4.466541 6.703533 0.000000 10 O 6.766145 4.105780 6.840486 2.479883 0.000000 11 O 5.584768 9.154391 7.492966 12.914417 11.731799 12 O 4.867179 8.758436 7.120011 11.828454 10.496390 13 O 2.693799 5.894584 5.079270 9.445975 8.134397 14 O 4.409781 2.643553 2.700766 4.257385 5.021536 15 O 2.618094 5.034883 2.643432 6.650061 6.433039 16 O 6.663395 2.683636 6.142176 2.631099 2.636043 17 O 7.192457 7.041791 7.810561 11.432696 10.591765 18 N 4.415929 6.717124 6.310535 10.814264 9.521831 19 N 3.161175 4.426756 4.401101 8.737082 7.785075 20 N 5.251973 4.819503 5.649779 9.260316 8.563184 21 N 6.326688 7.735365 7.798215 12.071207 10.834641 22 C 1.444748 5.699949 3.366467 8.838215 8.082344 23 C 3.922140 6.988769 6.128845 10.761594 9.421707 24 C 2.418429 6.385295 4.763886 9.559715 8.428025 25 C 4.184884 7.813924 6.157997 11.524900 10.401240 26 C 3.783354 7.821041 5.882464 11.085494 9.970717 27 C 4.123205 5.717746 5.620604 10.009140 8.889346 28 C 5.986666 6.118417 6.735156 10.557998 9.673310 29 C 5.435791 6.458991 6.667778 10.856469 9.767924 30 C 3.987914 3.929907 4.519015 8.391755 7.663908 31 C 5.797692 7.822915 7.581009 12.011843 10.668688 32 H 5.225026 0.994101 4.791107 3.959555 3.650860 33 H 3.346995 3.621976 0.988311 6.040807 6.491868 34 H 7.431643 4.517246 7.594967 3.011584 0.972822 35 H 7.647919 4.522718 6.541284 0.973738 3.370672 36 H 5.975142 9.296113 7.715640 13.246218 12.117168 37 H 5.043560 9.007489 7.242811 11.766170 10.458163 38 H 2.208379 4.079306 3.782693 8.169353 7.186268 39 H 2.090280 6.240376 3.508685 8.915259 8.292953 40 H 2.054712 6.005849 3.375051 9.423773 8.816480 41 H 4.762873 7.714070 7.090815 11.334171 9.805903 42 H 2.779286 6.536776 5.155552 9.290240 8.027997 43 H 3.890902 7.437118 5.516084 11.273382 10.357275 44 H 4.054685 8.260968 5.819961 11.399734 10.480072 45 H 3.754828 2.969509 3.827363 7.417791 6.891832 46 H 6.486591 8.772804 8.412672 12.863722 11.421807 11 12 13 14 15 11 O 0.000000 12 O 2.704791 0.000000 13 O 3.606629 3.074699 0.000000 14 O 9.822062 9.256377 6.863031 0.000000 15 O 7.616267 6.311549 5.007802 3.923736 0.000000 16 O 11.656184 10.994424 8.221367 3.951607 6.787842 17 O 7.234371 8.849515 6.440007 8.744496 9.637541 18 N 3.212130 4.295374 2.332898 8.057299 6.986516 19 N 5.152700 5.725927 2.840631 5.792662 5.694701 20 N 6.912487 7.971319 5.176221 6.444988 7.538706 21 N 4.577081 6.324938 4.562691 9.330499 8.941916 22 C 4.535002 3.758229 2.438049 5.661811 3.113603 23 C 2.482190 2.871346 1.418882 8.052159 6.287153 24 C 3.652038 2.454840 1.443753 6.815645 4.210990 25 C 1.403035 2.380463 2.348342 8.440919 6.293118 26 C 2.448772 1.413870 2.389704 8.167610 5.407429 27 C 4.346613 5.372921 2.843719 7.158288 6.736625 28 C 6.388507 7.802750 5.277224 7.784033 8.456653 29 C 5.029892 6.478712 4.175647 8.052425 8.028858 30 C 6.391169 7.097025 4.194350 5.454845 6.270327 31 C 3.459256 5.089365 3.662450 9.293314 8.373174 32 H 10.044964 9.624092 6.737823 3.135305 5.847165 33 H 8.465729 8.063598 5.943126 1.883621 3.036149 34 H 12.194204 11.028421 8.592269 5.756716 7.311674 35 H 13.130757 12.172531 9.752330 3.938981 6.753363 36 H 0.970181 3.658669 4.066973 10.035372 8.142241 37 H 3.603513 0.969569 3.633952 9.330642 6.092713 38 H 5.111863 5.218153 2.253259 5.259832 4.758665 39 H 5.146080 4.008237 3.367304 5.799312 2.610973 40 H 4.211117 4.090731 2.833853 5.902675 3.802213 41 H 2.623277 2.688376 2.086710 8.907971 6.994118 42 H 4.429716 2.564789 2.055712 6.952586 4.047183 43 H 2.078194 3.318696 2.694722 7.904728 6.035049 44 H 2.890029 2.087354 3.308977 8.271016 5.306139 45 H 7.124528 7.554565 4.610451 4.424415 5.720475 46 H 3.162486 4.884908 4.110604 10.210394 8.989291 16 17 18 19 20 16 O 0.000000 17 O 9.115016 0.000000 18 N 9.127058 4.604773 0.000000 19 N 6.969010 4.076158 2.491078 0.000000 20 N 7.079848 2.307174 4.099516 2.382246 0.000000 21 N 10.043556 3.060973 2.255754 3.569058 3.770428 22 C 8.104896 7.612838 4.227676 3.724311 5.946829 23 C 9.372641 6.023600 1.451516 3.195675 5.255329 24 C 8.695953 7.610100 3.527203 3.853869 6.221632 25 C 10.317047 6.747229 2.523723 4.019607 6.020917 26 C 10.203567 8.010951 3.690542 4.726561 6.969530 27 C 8.171931 3.606426 1.374653 1.369784 2.741384 28 C 8.347991 1.217962 3.610368 2.859358 1.431190 29 C 8.807826 2.386529 2.218454 2.414858 2.427363 30 C 6.403395 3.471437 3.659290 1.379286 1.288420 31 C 10.172592 4.271687 1.395852 3.546419 4.501559 32 H 1.797453 7.483992 7.487492 5.231955 5.360287 33 H 5.627889 8.250773 7.136230 5.059566 6.025889 34 H 2.734785 10.662382 9.827952 8.133566 8.744072 35 H 2.843345 11.436511 11.048752 8.856248 9.243165 36 H 11.845761 6.642121 3.108287 5.081120 6.561451 37 H 11.142000 9.691914 5.157056 6.364143 8.675904 38 H 6.629515 5.086250 2.804362 1.014762 3.284478 39 H 8.500332 8.675944 5.267555 4.788193 6.963175 40 H 8.550997 7.122485 4.043862 3.538094 5.571524 41 H 9.957218 6.613087 2.073038 4.091858 6.049671 42 H 8.625110 8.442439 4.322182 4.604019 6.983993 43 H 10.036575 6.287441 2.660961 3.610736 5.466265 44 H 10.675431 8.619913 4.547182 5.348333 7.525195 45 H 5.493925 4.364540 4.542349 2.073249 2.060344 46 H 11.087659 5.192269 2.157907 4.539978 5.580353 21 22 23 24 25 21 N 0.000000 22 C 6.282347 0.000000 23 C 3.634620 3.408351 0.000000 24 C 5.758861 1.528498 2.346398 0.000000 25 C 4.387472 3.196692 1.543422 2.373686 0.000000 26 C 5.780097 2.555543 2.366613 1.546816 1.535797 27 C 2.264149 4.306257 2.559068 4.039845 3.480649 28 C 2.583601 6.425517 4.976911 6.435935 5.747186 29 C 1.383557 5.633095 3.641886 5.380681 4.463039 30 C 4.073987 4.783531 4.546970 5.144099 5.315821 31 C 1.305060 5.555639 2.526588 4.803051 3.320710 32 H 8.375895 6.662648 7.815870 7.286416 8.719767 33 H 8.520097 4.318339 7.027179 5.683350 7.125935 34 H 11.003647 8.759578 9.818009 9.013510 10.894418 35 H 12.242873 8.987960 11.046445 9.836860 11.733754 36 H 4.022836 5.029599 2.828351 4.308073 1.936147 37 H 7.247052 3.918739 3.710612 2.739263 3.232723 38 H 4.353281 2.906096 3.033854 3.104316 3.827685 39 H 7.344153 1.094548 4.324716 2.161275 3.921514 40 H 5.893038 1.095149 3.440680 2.184880 2.943084 41 H 3.961830 4.236345 1.096739 2.923217 2.164989 42 H 6.576124 2.157928 3.084435 1.095407 3.289012 43 H 4.309058 2.952768 2.154775 2.682637 1.100259 44 H 6.531016 2.642749 3.347397 2.213338 2.197589 45 H 5.156438 4.790263 5.226176 5.382228 5.939639 46 H 2.132117 6.074050 2.795645 5.128298 3.418436 26 27 28 29 30 26 C 0.000000 27 C 4.536553 0.000000 28 C 6.925536 2.470448 0.000000 29 C 5.711639 1.384039 1.466173 0.000000 30 C 6.053595 2.324221 2.374424 2.708157 0.000000 31 C 4.682158 2.194267 3.576962 2.136117 4.443692 32 H 8.739353 6.466681 6.655856 7.104162 4.627081 33 H 6.850952 6.347044 7.229219 7.320007 4.960440 34 H 10.546928 9.175877 9.811818 9.960830 7.946292 35 H 11.337202 10.170172 10.593850 10.979066 8.413398 36 H 3.260788 4.138680 5.902956 4.584398 6.204130 37 H 1.952801 6.157156 8.610617 7.327791 7.720117 38 H 4.209384 2.091970 3.869924 3.335449 2.101879 39 H 2.943142 5.399339 7.493630 6.720250 5.779471 40 H 2.710842 4.032019 5.986458 5.241505 4.519403 41 H 2.754761 3.337829 5.643872 4.245129 5.413282 42 H 2.194729 4.860696 7.256939 6.213697 5.856591 43 H 2.154382 3.226680 5.289596 4.168313 4.780258 44 H 1.099445 5.267560 7.547949 6.413799 6.595228 45 H 6.461945 3.283294 3.367555 3.796336 1.089855 46 H 4.745551 3.222887 4.605570 3.193954 5.508292 31 32 33 34 35 31 C 0.000000 32 H 8.530881 0.000000 33 H 8.388169 4.430837 0.000000 34 H 10.897915 3.917535 7.258332 0.000000 35 H 12.242448 4.038392 5.776001 3.879735 0.000000 36 H 3.059524 10.175268 8.669223 12.548108 13.420571 37 H 6.023210 9.866065 8.158699 11.034672 12.132008 38 H 4.076198 4.954680 4.495893 7.616951 8.331379 39 H 6.573084 7.187884 4.400739 9.046405 9.054131 40 H 5.268957 6.993588 4.363196 9.475338 9.483498 41 H 2.720072 8.485218 7.975916 10.150567 11.693627 42 H 5.577874 7.380204 5.999681 8.626847 9.652078 43 H 3.497568 8.373179 6.479778 10.878850 11.394260 44 H 5.503808 9.213771 6.792862 11.123334 11.588732 45 H 5.455919 3.699210 4.109856 7.222570 7.386852 46 H 1.082788 9.482813 9.259399 11.648104 13.134487 36 37 38 39 40 36 H 0.000000 37 H 4.565282 0.000000 38 H 5.225168 5.743312 0.000000 39 H 5.728458 3.916960 3.940695 0.000000 40 H 4.543301 4.402726 2.950711 1.784630 0.000000 41 H 3.077048 3.540093 3.932354 5.046979 4.407803 42 H 5.181167 2.524082 3.757783 2.409744 3.073421 43 H 2.215477 4.060045 3.507175 3.730499 2.348102 44 H 3.639474 2.296928 4.817609 2.708584 2.618296 45 H 7.021813 8.074114 2.361907 5.675273 4.619957 46 H 2.785569 5.839259 4.957314 7.019482 5.832324 41 42 43 44 45 41 H 0.000000 42 H 3.367525 0.000000 43 H 3.048975 3.745411 0.000000 44 H 3.816130 2.802099 2.436182 0.000000 45 H 6.114892 5.994349 5.371287 6.924438 0.000000 46 H 2.619997 5.827672 3.836641 5.580153 6.501806 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.249011 0.000364 -0.617385 2 15 0 1.134584 -1.927275 -1.091090 3 15 0 5.519759 0.606358 1.099386 4 8 0 2.054218 -0.951328 -0.116445 5 8 0 4.445622 -0.408742 0.421648 6 8 0 -0.299937 -1.515547 -0.488464 7 8 0 2.762754 1.439478 -0.167754 8 8 0 1.146543 -1.192435 -2.505780 9 8 0 6.942474 0.073306 0.615509 10 8 0 5.480772 0.131956 2.617959 11 8 0 -5.847045 -1.655228 0.143764 12 8 0 -4.316076 -3.453952 1.461572 13 8 0 -2.422745 -1.057654 1.105453 14 8 0 3.623037 -0.223792 -2.033717 15 8 0 1.484859 -3.354784 -1.023376 16 8 0 5.191882 2.027913 0.809476 17 8 0 -3.258994 5.031821 -0.816178 18 7 0 -3.847640 0.766895 0.817173 19 7 0 -1.661979 1.326220 -0.239004 20 7 0 -1.476512 3.577859 -0.994528 21 7 0 -4.819881 2.785821 0.558110 22 6 0 -1.449559 -2.362092 -0.709880 23 6 0 -3.783630 -0.656263 1.095422 24 6 0 -2.294354 -2.389714 0.563645 25 6 0 -4.452006 -1.554567 0.033125 26 6 0 -3.736155 -2.886077 0.303886 27 6 0 -2.943001 1.578746 0.175148 28 6 0 -2.814151 3.916125 -0.614261 29 6 0 -3.545169 2.815355 0.021020 30 6 0 -0.996347 2.399176 -0.794098 31 6 0 -4.968414 1.574013 1.019240 32 1 0 3.510090 1.997756 0.175831 33 1 0 2.062257 -0.955928 -2.792643 34 1 0 5.678188 0.858926 3.233527 35 1 0 7.132019 0.280901 -0.316770 36 1 0 -6.238092 -0.881536 -0.291821 37 1 0 -3.924080 -4.328839 1.606404 38 1 0 -1.192640 0.451390 -0.028921 39 1 0 -1.125329 -3.376383 -0.963109 40 1 0 -2.004209 -1.940255 -1.554729 41 1 0 -4.261724 -0.835003 2.066151 42 1 0 -1.795090 -3.003255 1.321418 43 1 0 -4.148491 -1.190724 -0.959884 44 1 0 -3.796456 -3.567411 -0.556885 45 1 0 0.033336 2.178234 -1.074673 46 1 0 -5.840216 1.186570 1.531371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1810883 0.0662245 0.0545847 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4078.1223266701 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50112469 A.U. after 12 cycles Convg = 0.9240D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002507286 RMS 0.000307276 Step number 36 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.85D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00139 0.00368 0.00492 0.00692 0.00988 Eigenvalues --- 0.01081 0.01297 0.01397 0.01729 0.01995 Eigenvalues --- 0.02070 0.02301 0.02385 0.02403 0.02562 Eigenvalues --- 0.02678 0.02708 0.02879 0.03057 0.03307 Eigenvalues --- 0.03649 0.03880 0.04361 0.04462 0.05158 Eigenvalues --- 0.05287 0.05310 0.05421 0.05494 0.05530 Eigenvalues --- 0.05600 0.05707 0.05846 0.05948 0.06114 Eigenvalues --- 0.06274 0.07041 0.07370 0.07588 0.08171 Eigenvalues --- 0.09294 0.09774 0.11768 0.12732 0.13522 Eigenvalues --- 0.13750 0.13987 0.14625 0.14906 0.15331 Eigenvalues --- 0.15697 0.15793 0.15902 0.15972 0.15997 Eigenvalues --- 0.16019 0.16039 0.16079 0.16162 0.16294 Eigenvalues --- 0.16634 0.17004 0.17266 0.17495 0.17944 Eigenvalues --- 0.20131 0.20224 0.21412 0.21641 0.22149 Eigenvalues --- 0.22515 0.22769 0.23224 0.23664 0.24082 Eigenvalues --- 0.24327 0.24429 0.24974 0.24999 0.25148 Eigenvalues --- 0.25413 0.26662 0.27311 0.27847 0.29128 Eigenvalues --- 0.33894 0.34027 0.34154 0.34245 0.34254 Eigenvalues --- 0.34375 0.34772 0.37873 0.38997 0.39868 Eigenvalues --- 0.40161 0.41567 0.41673 0.42867 0.44302 Eigenvalues --- 0.46160 0.47160 0.50057 0.51086 0.51194 Eigenvalues --- 0.51500 0.52903 0.54487 0.55634 0.56681 Eigenvalues --- 0.58721 0.59687 0.61255 0.63442 0.65026 Eigenvalues --- 0.66990 0.75334 0.76978 0.77857 0.78473 Eigenvalues --- 0.80885 0.91562 0.93308 0.94696 0.95451 Eigenvalues --- 0.97512 0.99067 0.99711 0.99883 1.00922 Eigenvalues --- 1.02400 1.045231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.85889 -0.12003 0.69527 -0.25310 -0.53747 DIIS coeff's: 0.41190 -0.01263 -0.64617 0.12014 0.57352 DIIS coeff's: 0.06957 -0.13833 -0.03023 0.00867 Cosine: 0.262 > 0.000 Length: 1.046 GDIIS step was calculated using 14 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.02037024 RMS(Int)= 0.00012611 Iteration 2 RMS(Cart)= 0.00025445 RMS(Int)= 0.00003544 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03781 0.00049 -0.00222 -0.00117 -0.00339 3.03442 R2 3.09294 0.00049 0.00541 0.00310 0.00851 3.10145 R3 2.99369 -0.00116 0.00012 -0.00231 -0.00219 2.99150 R4 2.80045 0.00040 -0.00072 0.00005 -0.00067 2.79978 R5 3.13269 0.00043 -0.00581 -0.00118 -0.00699 3.12570 R6 3.04154 -0.00143 0.00316 -0.00100 0.00217 3.04370 R7 3.01261 0.00049 -0.00273 -0.00026 -0.00299 3.00962 R8 2.78057 -0.00003 -0.00011 0.00000 -0.00011 2.78046 R9 3.07249 -0.00088 -0.00028 -0.00155 -0.00183 3.07066 R10 3.01315 0.00024 -0.00021 0.00022 0.00000 3.01315 R11 3.00736 -0.00018 0.00121 0.00036 0.00156 3.00893 R12 2.81079 0.00014 -0.00034 0.00055 0.00022 2.81100 R13 2.73018 -0.00010 -0.00180 -0.00119 -0.00299 2.72719 R14 1.87858 0.00082 -0.00162 0.00090 -0.00072 1.87786 R15 1.86764 0.00009 -0.00033 0.00018 -0.00015 1.86748 R16 1.84010 -0.00008 -0.00012 -0.00004 -0.00016 1.83994 R17 1.83837 -0.00019 0.00003 -0.00027 -0.00023 1.83813 R18 2.65135 -0.00016 0.00059 -0.00061 -0.00002 2.65133 R19 1.83338 -0.00002 0.00002 -0.00003 -0.00000 1.83337 R20 2.67183 -0.00007 0.00049 0.00001 0.00050 2.67233 R21 1.83222 0.00001 0.00003 0.00005 0.00008 1.83230 R22 2.68130 -0.00014 0.00017 -0.00057 -0.00041 2.68089 R23 2.72830 0.00003 0.00048 0.00012 0.00058 2.72888 R24 2.30161 -0.00013 0.00008 -0.00017 -0.00009 2.30152 R25 2.74297 0.00008 0.00045 0.00025 0.00071 2.74368 R26 2.59772 -0.00012 -0.00008 -0.00043 -0.00054 2.59718 R27 2.63778 0.00007 -0.00021 0.00019 -0.00006 2.63772 R28 2.58852 -0.00008 -0.00000 -0.00012 -0.00012 2.58840 R29 2.60647 0.00012 -0.00022 0.00013 -0.00009 2.60638 R30 1.91762 -0.00019 0.00002 -0.00062 -0.00060 1.91702 R31 2.70456 -0.00023 0.00019 -0.00052 -0.00032 2.70423 R32 2.43476 -0.00031 0.00044 -0.00070 -0.00026 2.43450 R33 2.61454 -0.00010 -0.00008 -0.00014 -0.00019 2.61435 R34 2.46621 -0.00003 0.00012 -0.00005 0.00008 2.46628 R35 2.88844 -0.00045 0.00071 -0.00145 -0.00074 2.88770 R36 2.06840 0.00003 0.00024 0.00004 0.00028 2.06868 R37 2.06953 -0.00001 -0.00019 0.00038 0.00019 2.06972 R38 2.91665 -0.00009 -0.00004 -0.00068 -0.00069 2.91596 R39 2.07254 -0.00002 -0.00001 -0.00005 -0.00007 2.07247 R40 2.92306 0.00029 -0.00122 0.00114 -0.00010 2.92296 R41 2.07002 -0.00004 0.00031 -0.00031 -0.00001 2.07001 R42 2.90224 0.00004 0.00011 -0.00043 -0.00030 2.90193 R43 2.07919 -0.00002 -0.00018 0.00010 -0.00007 2.07912 R44 2.07765 -0.00005 0.00034 -0.00039 -0.00004 2.07761 R45 2.61545 0.00012 -0.00019 0.00050 0.00032 2.61578 R46 2.77067 -0.00009 0.00004 -0.00012 -0.00008 2.77058 R47 2.05953 0.00005 -0.00039 0.00014 -0.00026 2.05927 R48 2.04617 -0.00011 0.00011 -0.00029 -0.00018 2.04599 A1 1.76969 -0.00087 0.00225 -0.00042 0.00183 1.77152 A2 1.79386 0.00041 -0.00217 -0.00202 -0.00414 1.78972 A3 1.97780 0.00063 0.00302 0.00114 0.00418 1.98198 A4 1.84553 0.00039 -0.00171 0.00056 -0.00112 1.84441 A5 1.96535 0.00009 -0.00471 0.00122 -0.00351 1.96183 A6 2.07846 -0.00068 0.00319 -0.00068 0.00252 2.08098 A7 1.69482 -0.00011 -0.00200 0.00001 -0.00200 1.69282 A8 1.81955 0.00096 0.00427 -0.00019 0.00403 1.82359 A9 1.99548 -0.00021 -0.00119 0.00149 0.00035 1.99583 A10 1.79366 -0.00020 -0.00222 0.00380 0.00164 1.79530 A11 2.02987 -0.00025 0.00044 -0.00064 -0.00012 2.02975 A12 2.07858 -0.00010 0.00037 -0.00364 -0.00326 2.07532 A13 1.82787 0.00017 -0.00106 0.00080 -0.00025 1.82762 A14 1.76752 -0.00013 0.00019 0.00167 0.00186 1.76939 A15 1.94961 0.00027 0.00001 0.00158 0.00161 1.95122 A16 1.78419 -0.00004 0.00036 -0.00025 0.00010 1.78429 A17 2.04547 -0.00016 0.00116 -0.00257 -0.00141 2.04406 A18 2.05498 -0.00010 -0.00084 -0.00066 -0.00149 2.05349 A19 2.18662 0.00251 0.00835 0.00486 0.01322 2.19984 A20 2.20380 0.00041 -0.00268 -0.00574 -0.00841 2.19539 A21 2.09664 -0.00069 0.00213 -0.00195 0.00018 2.09682 A22 1.95790 -0.00014 -0.00009 -0.00433 -0.00442 1.95347 A23 1.95501 -0.00062 0.00092 0.00152 0.00244 1.95744 A24 1.97465 0.00003 -0.00083 -0.00076 -0.00159 1.97306 A25 1.95634 0.00002 -0.00203 0.00022 -0.00181 1.95453 A26 1.88404 0.00006 -0.00057 0.00055 -0.00002 1.88402 A27 1.89537 0.00004 -0.00044 0.00028 -0.00015 1.89522 A28 1.92159 0.00005 -0.00040 0.00032 -0.00031 1.92128 A29 2.26472 -0.00014 0.00049 -0.00073 -0.00003 2.26469 A30 2.18290 0.00017 -0.00082 0.00074 0.00013 2.18303 A31 1.82814 -0.00002 -0.00043 0.00062 0.00028 1.82842 A32 2.01483 -0.00008 0.00063 -0.00039 0.00022 2.01506 A33 2.12808 0.00009 -0.00080 0.00043 -0.00038 2.12769 A34 2.13028 0.00001 0.00052 0.00115 0.00166 2.13195 A35 2.12141 0.00017 -0.00046 0.00080 0.00033 2.12174 A36 1.83573 0.00002 -0.00036 0.00049 0.00014 1.83587 A37 1.89937 -0.00008 -0.00107 0.00178 0.00071 1.90008 A38 1.92061 0.00003 0.00215 -0.00107 0.00109 1.92170 A39 1.87081 0.00005 -0.00068 0.00259 0.00192 1.87273 A40 1.91743 -0.00008 -0.00001 -0.00306 -0.00306 1.91437 A41 1.94959 0.00010 -0.00049 0.00096 0.00044 1.95004 A42 1.90550 -0.00001 0.00014 -0.00107 -0.00094 1.90456 A43 1.89760 -0.00002 0.00155 -0.00196 -0.00038 1.89722 A44 1.82923 0.00012 -0.00130 0.00123 -0.00015 1.82908 A45 1.94523 -0.00012 -0.00060 0.00009 -0.00049 1.94474 A46 2.00382 -0.00013 0.00087 -0.00200 -0.00109 2.00273 A47 1.88624 0.00006 0.00001 0.00044 0.00044 1.88668 A48 1.90241 0.00008 -0.00060 0.00219 0.00160 1.90401 A49 1.92320 0.00004 -0.00119 0.00136 0.00022 1.92342 A50 1.85063 -0.00010 0.00110 -0.00095 0.00005 1.85068 A51 1.87307 0.00001 0.00018 -0.00145 -0.00124 1.87184 A52 1.96173 0.00009 0.00017 0.00075 0.00096 1.96270 A53 1.91197 -0.00007 0.00000 -0.00084 -0.00087 1.91110 A54 1.94043 0.00003 -0.00028 0.00107 0.00080 1.94123 A55 2.00211 0.00002 -0.00030 0.00066 0.00040 2.00251 A56 1.96855 0.00003 -0.00010 0.00028 0.00020 1.96876 A57 1.94892 -0.00001 0.00022 -0.00017 0.00004 1.94896 A58 1.75322 -0.00001 -0.00004 0.00015 0.00005 1.75326 A59 1.88521 -0.00001 -0.00041 0.00012 -0.00029 1.88492 A60 1.89361 -0.00003 0.00064 -0.00111 -0.00046 1.89315 A61 1.95379 -0.00007 -0.00022 0.00047 0.00025 1.95405 A62 1.87695 -0.00004 0.00012 -0.00106 -0.00093 1.87602 A63 1.94944 0.00001 -0.00001 0.00000 -0.00002 1.94942 A64 1.75775 0.00002 0.00069 -0.00036 0.00023 1.75798 A65 1.96217 0.00006 -0.00027 0.00091 0.00067 1.96284 A66 1.95377 0.00001 -0.00023 -0.00008 -0.00027 1.95350 A67 2.27546 -0.00003 0.00007 0.00013 0.00022 2.27568 A68 1.86854 0.00002 0.00030 -0.00030 -0.00005 1.86849 A69 2.13878 0.00001 -0.00042 0.00028 -0.00014 2.13864 A70 2.11043 -0.00003 -0.00014 0.00002 -0.00011 2.11032 A71 2.18642 0.00006 -0.00028 0.00036 0.00010 2.18652 A72 1.98633 -0.00003 0.00040 -0.00039 0.00001 1.98633 A73 1.91617 -0.00002 0.00003 -0.00016 -0.00012 1.91605 A74 2.26998 0.00006 -0.00022 0.00032 0.00008 2.27006 A75 2.09686 -0.00004 0.00016 -0.00016 -0.00004 2.09681 A76 2.20732 -0.00002 -0.00012 -0.00010 -0.00022 2.20710 A77 1.98434 0.00003 0.00054 -0.00066 -0.00012 1.98422 A78 2.09152 -0.00001 -0.00043 0.00076 0.00034 2.09186 A79 1.97618 0.00001 0.00047 -0.00067 -0.00025 1.97594 A80 2.10371 -0.00001 -0.00007 0.00042 0.00038 2.10409 A81 2.20311 0.00000 -0.00046 0.00033 -0.00011 2.20300 D1 -2.27411 0.00007 -0.00636 0.02626 0.01985 -2.25426 D2 2.10250 -0.00019 -0.00470 0.02638 0.02169 2.12419 D3 -0.16360 -0.00005 -0.00921 0.02801 0.01886 -0.14474 D4 -2.46017 0.00019 0.02402 -0.01499 0.00903 -2.45113 D5 -0.59381 0.00044 0.02209 -0.01716 0.00488 -0.58893 D6 1.70378 -0.00007 0.02133 -0.01668 0.00468 1.70846 D7 2.45774 0.00032 0.01912 0.01642 0.03554 2.49328 D8 0.60894 0.00100 0.01799 0.01742 0.03539 0.64432 D9 -1.62273 0.00104 0.02355 0.01574 0.03931 -1.58342 D10 -2.32768 -0.00074 0.03014 -0.02187 0.00831 -2.31936 D11 -0.49233 -0.00080 0.02818 -0.01791 0.01024 -0.48209 D12 1.80659 -0.00028 0.03133 -0.02178 0.00954 1.81613 D13 -2.82051 0.00017 -0.01010 -0.00342 -0.01344 -2.83395 D14 1.60532 -0.00076 -0.01344 -0.00398 -0.01742 1.58790 D15 -0.69723 -0.00026 -0.01240 -0.00191 -0.01438 -0.71161 D16 0.87421 -0.00011 0.01392 -0.00666 0.00724 0.88145 D17 2.63458 -0.00003 0.01219 -0.00555 0.00673 2.64132 D18 -1.37538 -0.00063 0.01139 -0.00573 0.00558 -1.36980 D19 -2.09879 0.00019 -0.03026 0.00983 -0.02043 -2.11922 D20 2.33430 0.00023 -0.03037 0.00931 -0.02108 2.31322 D21 0.13221 0.00029 -0.02956 0.00819 -0.02135 0.11086 D22 1.30069 0.00031 0.01033 0.00255 0.01287 1.31356 D23 3.13841 0.00021 0.01032 0.00451 0.01483 -3.12995 D24 -0.87054 -0.00007 0.01034 0.00156 0.01192 -0.85862 D25 -2.62664 0.00009 0.00200 0.00390 0.00590 -2.62074 D26 1.77218 -0.00004 0.00296 0.00263 0.00559 1.77777 D27 -0.49619 0.00028 0.00170 0.00677 0.00847 -0.48772 D28 2.46436 -0.00024 0.01700 -0.02703 -0.01005 2.45431 D29 0.36249 -0.00011 0.01634 -0.02373 -0.00739 0.35510 D30 -1.70768 -0.00013 0.01536 -0.02337 -0.00799 -1.71567 D31 1.44386 -0.00001 0.00160 0.00269 0.00431 1.44816 D32 -2.84611 0.00001 0.00128 0.00352 0.00478 -2.84134 D33 -0.70825 -0.00001 0.00220 0.00215 0.00435 -0.70390 D34 -1.30426 0.00001 0.00408 0.00478 0.00881 -1.29544 D35 3.06387 0.00004 0.00332 0.00556 0.00892 3.07279 D36 0.91366 0.00005 0.00353 0.00637 0.00990 0.92356 D37 -2.52629 0.00012 -0.00999 0.00862 -0.00136 -2.52765 D38 -0.37566 0.00003 -0.00888 0.00591 -0.00294 -0.37859 D39 1.67956 0.00013 -0.01064 0.00927 -0.00137 1.67819 D40 2.04248 0.00007 0.00998 -0.00540 0.00458 2.04706 D41 -0.08470 0.00001 0.00975 -0.00649 0.00326 -0.08144 D42 -2.15999 0.00002 0.00943 -0.00651 0.00292 -2.15707 D43 0.41546 0.00014 -0.00274 -0.00787 -0.01062 0.40483 D44 -1.62656 0.00008 -0.00271 -0.00684 -0.00951 -1.63607 D45 2.52941 0.00002 -0.00255 -0.00865 -0.01118 2.51824 D46 -2.87730 0.00018 -0.00529 -0.00138 -0.00671 -2.88401 D47 1.36386 0.00012 -0.00526 -0.00035 -0.00560 1.35826 D48 -0.76335 0.00006 -0.00510 -0.00216 -0.00726 -0.77061 D49 -0.15836 0.00015 -0.00235 0.00552 0.00317 -0.15519 D50 3.01387 0.00010 0.00063 0.00106 0.00170 3.01556 D51 3.11102 0.00010 -0.00013 0.00000 -0.00014 3.11089 D52 0.00007 0.00005 0.00285 -0.00446 -0.00161 -0.00154 D53 -3.01958 -0.00005 -0.00212 0.00069 -0.00144 -3.02102 D54 0.14148 -0.00003 0.00114 -0.00387 -0.00273 0.13874 D55 0.00202 -0.00003 -0.00408 0.00573 0.00165 0.00367 D56 -3.12011 -0.00002 -0.00082 0.00117 0.00035 -3.11976 D57 -3.08107 -0.00003 0.00250 -0.00425 -0.00175 -3.08282 D58 0.02578 0.00003 -0.00088 0.00080 -0.00008 0.02570 D59 -0.08805 0.00009 0.00536 0.00465 0.00998 -0.07807 D60 3.01880 0.00015 0.00198 0.00970 0.01165 3.03045 D61 -0.04337 0.00002 0.00072 0.00167 0.00238 -0.04099 D62 3.09877 0.00002 0.00116 -0.00009 0.00108 3.09985 D63 -3.03618 -0.00011 -0.00197 -0.00718 -0.00919 -3.04537 D64 0.10596 -0.00011 -0.00153 -0.00894 -0.01049 0.09547 D65 -3.13412 0.00008 -0.00481 0.00024 -0.00455 -3.13867 D66 0.01191 0.00003 -0.00647 0.00198 -0.00447 0.00744 D67 0.02411 -0.00005 0.00327 -0.00313 0.00014 0.02425 D68 -3.11806 -0.00005 0.00280 -0.00127 0.00152 -3.11654 D69 0.00313 0.00004 -0.00150 0.00137 -0.00013 0.00301 D70 -3.11780 -0.00002 0.00358 0.00105 0.00464 -3.11316 D71 -0.00318 -0.00001 0.00346 -0.00442 -0.00095 -0.00413 D72 3.11763 -0.00002 -0.00001 0.00045 0.00044 3.11807 D73 0.76838 0.00008 -0.00339 0.00113 -0.00222 0.76616 D74 2.82832 0.00003 -0.00267 0.00131 -0.00140 2.82692 D75 -1.28849 0.00009 -0.00291 0.00259 -0.00032 -1.28881 D76 2.87222 0.00002 -0.00140 -0.00095 -0.00231 2.86990 D77 -1.35103 -0.00003 -0.00068 -0.00077 -0.00149 -1.35252 D78 0.81534 0.00002 -0.00093 0.00052 -0.00041 0.81493 D79 -1.29369 0.00001 -0.00158 -0.00377 -0.00530 -1.29899 D80 0.76624 -0.00004 -0.00086 -0.00359 -0.00448 0.76177 D81 2.93262 0.00001 -0.00111 -0.00230 -0.00340 2.92922 D82 2.79479 -0.00002 0.00402 -0.00204 0.00196 2.79675 D83 0.67891 -0.00006 0.00431 -0.00281 0.00149 0.68040 D84 -1.30254 -0.00002 0.00377 -0.00169 0.00207 -1.30047 D85 -1.40780 -0.00003 0.00555 -0.00475 0.00079 -1.40700 D86 2.75951 -0.00007 0.00584 -0.00552 0.00032 2.75983 D87 0.77806 -0.00003 0.00530 -0.00440 0.00090 0.77896 D88 0.71061 0.00002 0.00572 -0.00391 0.00182 0.71243 D89 -1.40527 -0.00003 0.00601 -0.00467 0.00134 -1.40392 D90 2.89647 0.00002 0.00547 -0.00356 0.00193 2.89840 D91 -1.48499 -0.00002 -0.00686 0.00545 -0.00141 -1.48640 D92 0.50487 -0.00007 -0.00646 0.00422 -0.00225 0.50262 D93 2.58716 -0.00002 -0.00645 0.00433 -0.00213 2.58502 D94 2.69585 -0.00005 -0.00625 0.00397 -0.00227 2.69358 D95 -1.59748 -0.00010 -0.00585 0.00274 -0.00311 -1.60059 D96 0.48481 -0.00005 -0.00584 0.00285 -0.00299 0.48182 D97 0.54533 -0.00005 -0.00615 0.00372 -0.00244 0.54289 D98 2.53519 -0.00010 -0.00576 0.00250 -0.00328 2.53191 D99 -1.66571 -0.00005 -0.00574 0.00260 -0.00316 -1.66887 D100 -0.79123 -0.00001 0.00169 -0.00182 -0.00013 -0.79136 D101 -2.83852 0.00007 0.00159 -0.00177 -0.00017 -2.83869 D102 1.35632 -0.00001 0.00162 -0.00259 -0.00096 1.35536 D103 1.34837 0.00003 0.00127 -0.00080 0.00048 1.34884 D104 -0.69892 0.00011 0.00117 -0.00075 0.00044 -0.69849 D105 -2.78727 0.00002 0.00119 -0.00157 -0.00036 -2.78763 D106 -2.95979 0.00000 0.00101 -0.00098 0.00002 -2.95977 D107 1.27610 0.00008 0.00091 -0.00093 -0.00002 1.27608 D108 -0.81224 -0.00001 0.00094 -0.00175 -0.00081 -0.81306 D109 -0.00197 -0.00005 -0.00096 0.00209 0.00113 -0.00084 D110 3.12134 0.00000 -0.00545 0.00238 -0.00308 3.11826 D111 -3.11588 -0.00010 0.00173 -0.00194 -0.00020 -3.11608 D112 0.00743 -0.00005 -0.00276 -0.00165 -0.00441 0.00302 D113 -0.04417 0.00003 -0.00111 0.00246 0.00135 -0.04283 D114 3.11990 -0.00004 0.00441 0.00211 0.00653 3.12643 D115 3.09275 0.00008 0.00064 0.00063 0.00127 3.09402 D116 -0.02636 0.00002 0.00616 0.00028 0.00645 -0.01991 Item Value Threshold Converged? Maximum Force 0.002507 0.002500 NO RMS Force 0.000307 0.001667 YES Maximum Displacement 0.119020 0.010000 NO RMS Displacement 0.020385 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.905117 0.000000 3 P 2.907394 5.512017 0.000000 4 O 1.605748 1.654048 3.986070 0.000000 5 O 1.641218 3.941789 1.624924 2.514539 0.000000 6 O 3.857248 1.610659 6.386345 2.445128 4.956874 7 O 1.583034 3.858941 3.136044 2.487681 2.569765 8 O 3.081986 1.592622 5.952307 2.567105 4.482980 9 O 3.902544 6.379088 1.594491 5.052632 2.549317 10 O 3.927100 6.060450 1.592255 4.509926 2.489285 11 O 9.266217 7.098339 11.612630 7.931096 10.368833 12 O 8.568929 6.205603 10.640454 7.023821 9.337759 13 O 6.010439 4.268093 8.098512 4.635669 6.929145 14 O 1.481580 3.177170 3.751041 2.583658 2.596589 15 O 3.821453 1.471354 6.029991 2.628277 4.412683 16 O 3.140971 5.971599 1.487518 4.418556 2.578387 17 O 8.200550 8.247921 9.968899 8.014886 9.488492 18 N 7.265019 5.982184 9.348678 6.208467 8.377616 19 N 5.078215 4.385879 7.305006 4.344490 6.365574 20 N 5.910254 6.108264 7.837444 5.790945 7.252564 21 N 8.596916 7.778692 10.550299 7.841968 9.789972 22 C 5.255898 2.647858 7.780437 3.820075 6.312894 23 C 7.255712 5.531531 9.369478 5.962730 8.255708 24 C 6.146572 3.832169 8.377503 4.628752 7.028152 25 C 7.873246 5.713862 10.243233 6.530113 8.976860 26 C 7.608729 5.155216 9.916026 6.117287 8.551056 27 C 6.418705 5.533622 8.536594 5.595868 7.641349 28 C 7.191099 7.081378 9.085944 6.885518 8.491628 29 C 7.359739 6.764824 9.357584 6.736264 8.610573 30 C 4.851539 4.846683 6.974462 4.562756 6.218843 31 C 8.508869 7.351215 10.507891 7.539889 9.631234 32 H 2.160621 4.766608 2.609286 3.303507 2.601129 33 H 2.683570 2.167953 5.451528 2.682786 4.048194 34 H 4.620421 6.844618 2.154320 5.243790 3.320904 35 H 3.921445 6.455182 2.169330 5.242834 2.874165 36 H 9.520872 7.493896 11.914254 8.287166 10.713412 37 H 8.662887 6.205769 10.659092 7.076307 9.318572 38 H 4.486342 3.502722 6.781732 3.525637 5.709630 39 H 5.539564 2.686848 8.015697 4.088870 6.466860 40 H 5.672279 3.177750 8.365684 4.412638 6.916328 41 H 8.006228 6.344030 9.913466 6.675971 8.865560 42 H 6.181633 3.937370 8.155572 4.594705 6.822929 43 H 7.489041 5.342109 10.030178 6.256854 8.735174 44 H 7.894691 5.224549 10.336650 6.423288 8.884417 45 H 3.879716 4.267606 6.059134 3.825432 5.300273 46 H 9.400653 8.079868 11.361827 8.336324 10.463122 6 7 8 9 10 6 O 0.000000 7 O 4.260564 0.000000 8 O 2.504557 3.911656 0.000000 9 O 7.497122 4.467615 6.715187 0.000000 10 O 6.751714 4.082198 6.839885 2.480627 0.000000 11 O 5.585025 9.133484 7.498400 12.908251 11.706950 12 O 4.866510 8.742599 7.112004 11.830021 10.483286 13 O 2.692937 5.873184 5.086716 9.436767 8.108827 14 O 4.411928 2.644196 2.715931 4.269304 5.019826 15 O 2.618940 5.038474 2.639472 6.652895 6.412162 16 O 6.652803 2.672471 6.154363 2.630063 2.635673 17 O 7.196642 7.008737 7.860506 11.393653 10.529674 18 N 4.418214 6.691794 6.334714 10.797667 9.485673 19 N 3.166993 4.395296 4.444092 8.711682 7.736221 20 N 5.256855 4.785407 5.703926 9.223428 8.502633 21 N 6.328796 7.707833 7.830653 12.047912 10.791362 22 C 1.443165 5.690438 3.357059 8.840770 8.069175 23 C 3.922709 6.965808 6.141390 10.750159 9.392118 24 C 2.417451 6.370911 4.758874 9.559814 8.412975 25 C 4.185206 7.794155 6.163715 11.519402 10.377402 26 C 3.782341 7.805405 5.875699 11.086467 9.955670 27 C 4.126824 5.688729 5.655788 9.986128 8.844529 28 C 5.990819 6.085857 6.783328 10.523293 9.615617 29 C 5.438986 6.429499 6.706531 10.829882 9.719862 30 C 3.993811 3.894747 4.573208 8.358797 7.606717 31 C 5.799453 7.797317 7.606439 11.993740 10.631494 32 H 5.224199 0.993721 4.818648 3.958470 3.643772 33 H 3.350488 3.678860 0.988230 6.060014 6.501587 34 H 7.408304 4.482989 7.590796 3.013807 0.972698 35 H 7.659912 4.533869 6.565608 0.973654 3.370822 36 H 5.975499 9.274386 7.725170 13.237738 12.089624 37 H 5.038428 8.989008 7.225773 11.765899 10.443973 38 H 2.213790 4.054969 3.817776 8.152370 7.147921 39 H 2.089789 6.236984 3.489045 8.925104 8.287097 40 H 2.054833 5.997814 3.370981 9.425679 8.801926 41 H 4.761787 7.688716 7.100204 11.319684 9.773883 42 H 2.778101 6.524087 5.145601 9.292929 8.017489 43 H 3.891265 7.417944 5.524613 11.267837 10.332545 44 H 4.053903 8.248652 5.807323 11.405866 10.470120 45 H 3.761599 2.931299 3.888978 7.382300 6.831500 46 H 6.487816 8.748964 8.433108 12.848980 11.389383 11 12 13 14 15 11 O 0.000000 12 O 2.703947 0.000000 13 O 3.606592 3.076114 0.000000 14 O 9.817221 9.260510 6.857277 0.000000 15 O 7.621140 6.302506 4.997930 3.959749 0.000000 16 O 11.634302 10.984152 8.202936 3.933837 6.780507 17 O 7.239543 8.850691 6.437498 8.715565 9.650324 18 N 3.211022 4.294778 2.332717 8.044515 6.986892 19 N 5.158295 5.727430 2.836582 5.775413 5.703175 20 N 6.917658 7.972349 5.172584 6.417200 7.552355 21 N 4.574468 6.323744 4.562349 9.310454 8.946026 22 C 4.537445 3.758311 2.438161 5.665481 3.118795 23 C 2.482188 2.870710 1.418667 8.044787 6.282555 24 C 3.652173 2.455220 1.444059 6.818149 4.203776 25 C 1.403026 2.379732 2.347751 8.436697 6.297580 26 C 2.448795 1.414136 2.389943 8.169668 5.406510 27 C 4.349413 5.373260 2.841207 7.141019 6.741928 28 C 6.392773 7.803572 5.274570 7.757462 8.468113 29 C 5.031091 6.478650 4.174053 8.030725 8.035975 30 C 6.397089 7.098566 4.190466 5.430866 6.283162 31 C 3.454618 5.087723 3.663019 9.277970 8.373931 32 H 10.032093 9.621790 6.729758 3.117867 5.851444 33 H 8.471666 8.057230 5.953078 1.910475 3.031461 34 H 12.155590 11.004758 8.554929 5.747031 7.285697 35 H 13.135845 12.185061 9.753516 3.960040 6.774484 36 H 0.970179 3.658128 4.067664 10.026967 8.149892 37 H 3.605180 0.969613 3.630694 9.334391 6.076795 38 H 5.113459 5.217504 2.248313 5.248794 4.762956 39 H 5.147929 4.005310 3.365855 5.812527 2.619481 40 H 4.215107 4.090329 2.836815 5.902486 3.816893 41 H 2.625513 2.687922 2.086154 8.900054 6.981980 42 H 4.429302 2.565311 2.055065 6.959636 4.029344 43 H 2.078180 3.317977 2.692834 7.898504 6.047703 44 H 2.889421 2.087554 3.309034 8.276201 5.313383 45 H 7.131082 7.556284 4.606023 4.399700 5.735626 46 H 3.153200 4.882394 4.112473 10.197157 8.987584 16 17 18 19 20 16 O 0.000000 17 O 9.060937 0.000000 18 N 9.099333 4.604598 0.000000 19 N 6.929012 4.076029 2.490891 0.000000 20 N 7.025754 2.306910 4.099060 2.381950 0.000000 21 N 10.008817 3.060998 2.255580 3.568910 3.770190 22 C 8.093245 7.620004 4.230963 3.733514 5.954668 23 C 9.350577 6.024164 1.451891 3.195621 5.255186 24 C 8.684461 7.611557 3.527672 3.856003 6.223018 25 C 10.296429 6.751598 2.522847 4.025332 6.025610 26 C 10.190159 8.014141 3.690164 4.730854 6.972940 27 C 8.135983 3.606554 1.374368 1.369721 2.741212 28 C 8.298192 1.217914 3.610114 2.859244 1.431018 29 C 8.768202 2.386509 2.218322 2.414862 2.427188 30 C 6.353219 3.471239 3.659148 1.379238 1.288284 31 C 10.143797 4.271762 1.395823 3.546368 4.501359 32 H 1.788464 7.444036 7.471150 5.203838 5.318442 33 H 5.653038 8.304716 7.162600 5.103112 6.083831 34 H 2.730535 10.580145 9.776623 8.068992 8.665046 35 H 2.836783 11.405992 11.042228 8.842060 9.215715 36 H 11.821000 6.650165 3.109224 5.088723 6.568936 37 H 11.130007 9.690523 5.153935 6.361850 8.673578 38 H 6.600391 5.086346 2.803564 1.014446 3.284832 39 H 8.494915 8.685091 5.270019 4.798282 6.973367 40 H 8.537060 7.137920 4.052066 3.556976 5.588302 41 H 9.934788 6.611866 2.073658 4.088135 6.046630 42 H 8.618680 8.440602 4.321011 4.602074 6.981829 43 H 10.013334 6.294069 2.659678 3.620070 5.473982 44 H 10.664068 8.624873 4.546465 5.355283 7.531098 45 H 5.439099 4.364233 4.542035 2.073023 2.060307 46 H 11.063099 5.192122 2.158031 4.539920 5.580046 21 22 23 24 25 21 N 0.000000 22 C 6.284963 0.000000 23 C 3.634972 3.410314 0.000000 24 C 5.758745 1.528108 2.346216 0.000000 25 C 4.385444 3.199357 1.543059 2.373750 0.000000 26 C 5.778692 2.556000 2.366255 1.546762 1.535637 27 C 2.264107 4.312143 2.559135 4.040880 3.483483 28 C 2.583517 6.432306 4.977220 6.437180 5.750952 29 C 1.383456 5.637843 3.642237 5.381328 4.464201 30 C 4.073984 4.792590 4.546937 5.146047 5.321486 31 C 1.305102 5.557535 2.526983 4.802838 3.317145 32 H 8.353153 6.659400 7.804440 7.283698 8.708185 33 H 8.555659 4.310603 7.041704 5.680525 7.132295 34 H 10.943118 8.736946 9.775002 8.988275 10.857492 35 H 12.228471 9.002230 11.045635 9.848008 11.739502 36 H 4.021922 5.031782 2.830354 4.308230 1.936121 37 H 7.244141 3.915320 3.707048 2.735511 3.232406 38 H 4.353022 2.912411 3.032120 3.104515 3.829525 39 H 7.346672 1.094696 4.324970 2.158810 3.923633 40 H 5.900398 1.095248 3.446576 2.184926 2.947776 41 H 3.963818 4.236752 1.096703 2.922027 2.165826 42 H 6.574812 2.156948 3.082453 1.095404 3.288486 43 H 4.306004 2.956120 2.154214 2.682350 1.100221 44 H 6.528576 2.643608 3.346954 2.213748 2.197239 45 H 5.156310 4.800274 5.225801 5.384326 5.945895 46 H 2.132014 6.074535 2.796183 5.127778 3.412049 26 27 28 29 30 26 C 0.000000 27 C 4.538420 0.000000 28 C 6.928202 2.470523 0.000000 29 C 5.712392 1.384209 1.466130 0.000000 30 C 6.057888 2.324292 2.374374 2.708271 0.000000 31 C 4.679982 2.194254 3.576947 2.136183 4.443760 32 H 8.733923 6.442743 6.619139 7.076828 4.588142 33 H 6.845327 6.383980 7.280819 7.361536 5.016938 34 H 10.520841 9.114804 9.735121 9.895217 7.872190 35 H 11.349483 10.157487 10.568231 10.961794 8.391054 36 H 3.260179 4.143778 5.909811 4.587783 6.212125 37 H 1.952965 6.154409 8.608626 7.325222 7.717902 38 H 4.210510 2.091435 3.870087 3.335470 2.102512 39 H 2.942119 5.405491 7.502118 6.725654 5.790681 40 H 2.710378 4.045426 6.001389 5.252795 4.538012 41 H 2.754799 3.335966 5.642301 4.244948 5.409669 42 H 2.195253 4.858882 7.255079 6.212188 5.854606 43 H 2.153872 3.231186 5.295494 4.170031 4.789518 44 H 1.099422 5.270480 7.552207 6.414850 6.602496 45 H 6.466882 3.283156 3.367424 3.796325 1.089719 46 H 4.741704 3.222826 4.605386 3.193886 5.508310 31 32 33 34 35 31 C 0.000000 32 H 8.513504 0.000000 33 H 8.416414 4.472550 0.000000 34 H 10.844691 3.901021 7.266528 0.000000 35 H 12.233698 4.038181 5.807398 3.877857 0.000000 36 H 3.056498 10.159742 8.679080 12.506064 13.423034 37 H 6.020025 9.861593 8.143008 11.011024 12.143004 38 H 4.075729 4.937342 4.531652 7.565130 8.325645 39 H 6.574124 7.189904 4.383004 9.032263 9.076503 40 H 5.274735 6.987997 4.358906 9.450627 9.497064 41 H 2.723157 8.473965 7.987875 10.105259 11.689634 42 H 5.576800 7.382211 5.992652 8.607474 9.665563 43 H 3.492652 8.358516 6.487921 10.840732 11.400106 44 H 5.500250 9.209149 6.780566 11.102743 11.606502 45 H 5.455818 3.653812 4.174921 7.146299 7.362576 46 H 1.082692 9.469080 9.282887 11.600248 13.128833 36 37 38 39 40 36 H 0.000000 37 H 4.566783 0.000000 38 H 5.228094 5.738505 0.000000 39 H 5.730303 3.910550 3.947392 0.000000 40 H 4.547217 4.399468 2.964478 1.784233 0.000000 41 H 3.082256 3.535787 3.927678 5.044801 4.412388 42 H 5.180944 2.519109 3.754991 2.405692 3.072729 43 H 2.214258 4.060092 3.511201 3.734975 2.354032 44 H 3.637076 2.300253 4.820734 2.709601 2.615388 45 H 7.030236 8.071763 2.362628 5.688202 4.639662 46 H 2.776893 5.836023 4.956859 7.018433 5.835174 41 42 43 44 45 41 H 0.000000 42 H 3.363644 0.000000 43 H 3.049488 3.745025 0.000000 44 H 3.816223 2.804224 2.435590 0.000000 45 H 6.110307 5.992155 5.381670 6.933199 0.000000 46 H 2.625708 5.827154 3.828320 5.573870 6.501673 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.239325 -0.005167 -0.622378 2 15 0 1.135637 -1.957441 -1.072743 3 15 0 5.502526 0.615002 1.094085 4 8 0 2.047347 -0.957449 -0.121601 5 8 0 4.442686 -0.413447 0.416288 6 8 0 -0.302020 -1.527978 -0.487143 7 8 0 2.748506 1.428965 -0.165917 8 8 0 1.154153 -1.267842 -2.508207 9 8 0 6.933545 0.084470 0.632432 10 8 0 5.450050 0.160318 2.619138 11 8 0 -5.850376 -1.634434 0.142867 12 8 0 -4.329758 -3.435398 1.467850 13 8 0 -2.423102 -1.049408 1.101532 14 8 0 3.616996 -0.223911 -2.038216 15 8 0 1.484518 -3.382678 -0.963815 16 8 0 5.172464 2.031971 0.784298 17 8 0 -3.221469 5.041270 -0.823989 18 7 0 -3.840288 0.779915 0.807038 19 7 0 -1.645120 1.328941 -0.234281 20 7 0 -1.446399 3.577701 -0.994068 21 7 0 -4.803647 2.801300 0.535775 22 6 0 -1.453832 -2.369913 -0.704405 23 6 0 -3.782164 -0.642631 1.091593 24 6 0 -2.301484 -2.385351 0.566957 25 6 0 -4.454790 -1.541208 0.032743 26 6 0 -3.745652 -2.875155 0.308226 27 6 0 -2.928090 1.586883 0.170183 28 6 0 -2.784240 3.922756 -0.621331 29 6 0 -3.525189 2.825061 0.007634 30 6 0 -0.972116 2.397664 -0.788532 31 6 0 -4.959472 1.591459 0.999771 32 1 0 3.501577 1.996522 0.147522 33 1 0 2.070774 -1.045156 -2.802851 34 1 0 5.631678 0.898689 3.225736 35 1 0 7.135835 0.293108 -0.296842 36 1 0 -6.237369 -0.862436 -0.299291 37 1 0 -3.936671 -4.308430 1.620974 38 1 0 -1.183947 0.449607 -0.026458 39 1 0 -1.134905 -3.388549 -0.947357 40 1 0 -2.005388 -1.954262 -1.554456 41 1 0 -4.259151 -0.815351 2.063914 42 1 0 -1.806093 -2.996386 1.329278 43 1 0 -4.148806 -1.182594 -0.961368 44 1 0 -3.809795 -3.559155 -0.550121 45 1 0 0.058266 2.171920 -1.062102 46 1 0 -5.836284 1.208593 1.506562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1806159 0.0665421 0.0547088 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4079.4909462457 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50114803 A.U. after 11 cycles Convg = 0.9711D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002283695 RMS 0.000373202 Step number 37 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.04D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00141 0.00378 0.00491 0.00692 0.00930 Eigenvalues --- 0.01080 0.01273 0.01393 0.01664 0.01883 Eigenvalues --- 0.02098 0.02299 0.02356 0.02392 0.02504 Eigenvalues --- 0.02628 0.02692 0.02876 0.03018 0.03297 Eigenvalues --- 0.03639 0.03809 0.04378 0.04463 0.05152 Eigenvalues --- 0.05282 0.05366 0.05440 0.05493 0.05524 Eigenvalues --- 0.05599 0.05720 0.05760 0.05944 0.05999 Eigenvalues --- 0.06271 0.06958 0.07335 0.07583 0.08171 Eigenvalues --- 0.09255 0.09723 0.11776 0.12719 0.13525 Eigenvalues --- 0.13701 0.14064 0.14577 0.14916 0.15284 Eigenvalues --- 0.15572 0.15739 0.15901 0.15932 0.16001 Eigenvalues --- 0.16015 0.16025 0.16065 0.16135 0.16309 Eigenvalues --- 0.16642 0.17022 0.17316 0.17506 0.18054 Eigenvalues --- 0.20088 0.20219 0.21319 0.21633 0.21963 Eigenvalues --- 0.22335 0.22590 0.22907 0.23753 0.24184 Eigenvalues --- 0.24312 0.24424 0.24961 0.25000 0.25038 Eigenvalues --- 0.25392 0.26681 0.27302 0.27827 0.29057 Eigenvalues --- 0.33904 0.34043 0.34222 0.34246 0.34255 Eigenvalues --- 0.34375 0.35253 0.38185 0.39039 0.39854 Eigenvalues --- 0.41403 0.41662 0.42108 0.43280 0.44386 Eigenvalues --- 0.46132 0.48007 0.50081 0.51092 0.51265 Eigenvalues --- 0.51500 0.54039 0.54466 0.55648 0.56705 Eigenvalues --- 0.58696 0.59683 0.61244 0.62863 0.65109 Eigenvalues --- 0.67021 0.75457 0.76979 0.77786 0.79054 Eigenvalues --- 0.81773 0.92691 0.93286 0.94209 0.95470 Eigenvalues --- 0.98436 0.99384 0.99560 0.99844 1.00834 Eigenvalues --- 1.02189 1.057021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.479 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.68569 -1.10741 0.11677 0.40588 0.09983 DIIS coeff's: -0.43062 -0.01693 0.46535 -0.65050 0.17433 DIIS coeff's: 0.25762 Cosine: 0.726 > 0.500 Length: 0.593 GDIIS step was calculated using 11 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.03936978 RMS(Int)= 0.00050859 Iteration 2 RMS(Cart)= 0.00177422 RMS(Int)= 0.00001537 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001536 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03442 0.00088 -0.00310 0.00063 -0.00247 3.03195 R2 3.10145 -0.00070 0.00003 0.00305 0.00308 3.10453 R3 2.99150 -0.00033 -0.00211 -0.00017 -0.00228 2.98922 R4 2.79978 0.00033 0.00155 -0.00013 0.00142 2.80121 R5 3.12570 0.00089 0.00140 -0.00022 0.00119 3.12688 R6 3.04370 -0.00210 -0.00042 -0.00010 -0.00052 3.04318 R7 3.00962 0.00174 -0.00255 0.00191 -0.00063 3.00899 R8 2.78046 0.00007 -0.00007 0.00021 0.00014 2.78059 R9 3.07066 -0.00026 -0.00025 -0.00035 -0.00060 3.07006 R10 3.01315 0.00035 -0.00024 0.00129 0.00105 3.01420 R11 3.00893 -0.00056 -0.00084 0.00111 0.00028 3.00920 R12 2.81100 0.00032 -0.00041 0.00052 0.00011 2.81112 R13 2.72719 0.00052 -0.00064 0.00019 -0.00044 2.72674 R14 1.87786 0.00147 -0.00039 0.00123 0.00084 1.87870 R15 1.86748 -0.00059 0.00172 0.00001 0.00173 1.86921 R16 1.83994 -0.00002 -0.00017 0.00034 0.00016 1.84010 R17 1.83813 -0.00005 -0.00027 0.00029 0.00002 1.83815 R18 2.65133 -0.00014 0.00001 -0.00021 -0.00020 2.65114 R19 1.83337 -0.00004 0.00001 -0.00007 -0.00006 1.83331 R20 2.67233 -0.00019 0.00014 -0.00030 -0.00016 2.67217 R21 1.83230 0.00001 0.00004 0.00001 0.00005 1.83235 R22 2.68089 -0.00003 -0.00030 -0.00020 -0.00049 2.68040 R23 2.72888 0.00004 0.00041 0.00027 0.00069 2.72956 R24 2.30152 0.00000 0.00003 -0.00011 -0.00008 2.30144 R25 2.74368 0.00006 0.00107 0.00052 0.00159 2.74527 R26 2.59718 0.00012 -0.00034 0.00023 -0.00012 2.59706 R27 2.63772 0.00008 -0.00007 0.00030 0.00022 2.63794 R28 2.58840 -0.00004 -0.00007 -0.00003 -0.00009 2.58830 R29 2.60638 0.00012 0.00024 0.00021 0.00045 2.60683 R30 1.91702 0.00002 -0.00032 0.00015 -0.00017 1.91686 R31 2.70423 -0.00017 -0.00067 0.00040 -0.00026 2.70397 R32 2.43450 -0.00015 -0.00013 -0.00041 -0.00055 2.43396 R33 2.61435 -0.00009 -0.00033 0.00003 -0.00030 2.61406 R34 2.46628 -0.00005 0.00011 -0.00023 -0.00012 2.46616 R35 2.88770 -0.00014 -0.00026 -0.00005 -0.00030 2.88740 R36 2.06868 0.00001 0.00015 0.00001 0.00016 2.06884 R37 2.06972 -0.00004 -0.00024 -0.00004 -0.00028 2.06944 R38 2.91596 0.00001 -0.00029 0.00004 -0.00026 2.91570 R39 2.07247 -0.00002 -0.00011 -0.00004 -0.00014 2.07232 R40 2.92296 0.00022 -0.00037 0.00063 0.00026 2.92322 R41 2.07001 -0.00001 -0.00003 -0.00005 -0.00007 2.06994 R42 2.90193 0.00014 0.00047 0.00003 0.00050 2.90243 R43 2.07912 0.00002 -0.00008 0.00011 0.00004 2.07915 R44 2.07761 -0.00003 0.00006 -0.00011 -0.00006 2.07755 R45 2.61578 0.00013 0.00023 0.00028 0.00051 2.61629 R46 2.77058 -0.00007 -0.00002 0.00002 0.00000 2.77059 R47 2.05927 0.00012 -0.00002 0.00052 0.00050 2.05977 R48 2.04599 -0.00005 -0.00012 0.00006 -0.00006 2.04594 A1 1.77152 -0.00115 0.00347 -0.00227 0.00124 1.77276 A2 1.78972 0.00045 0.00009 -0.00000 0.00010 1.78982 A3 1.98198 -0.00021 -0.00118 0.00026 -0.00093 1.98105 A4 1.84441 0.00090 0.00111 -0.00154 -0.00042 1.84399 A5 1.96183 0.00010 -0.00103 0.00096 -0.00008 1.96175 A6 2.08098 -0.00018 -0.00154 0.00183 0.00028 2.08127 A7 1.69282 0.00086 -0.00396 0.00092 -0.00304 1.68978 A8 1.82359 -0.00073 0.00134 -0.00187 -0.00053 1.82306 A9 1.99583 -0.00009 -0.00025 0.00206 0.00183 1.99766 A10 1.79530 -0.00049 0.00351 0.00022 0.00373 1.79903 A11 2.02975 -0.00030 -0.00105 -0.00065 -0.00171 2.02805 A12 2.07532 0.00071 0.00009 -0.00062 -0.00054 2.07478 A13 1.82762 -0.00002 0.00231 -0.00070 0.00161 1.82923 A14 1.76939 -0.00017 -0.00178 0.00099 -0.00079 1.76860 A15 1.95122 0.00062 -0.00121 0.00140 0.00019 1.95141 A16 1.78429 -0.00008 -0.00019 -0.00051 -0.00070 1.78359 A17 2.04406 -0.00035 0.00027 -0.00095 -0.00068 2.04338 A18 2.05349 -0.00003 0.00060 -0.00016 0.00045 2.05394 A19 2.19984 -0.00099 -0.00160 0.00252 0.00092 2.20075 A20 2.19539 0.00228 -0.00287 -0.00250 -0.00537 2.19002 A21 2.09682 -0.00083 0.00294 -0.00251 0.00042 2.09724 A22 1.95347 0.00044 0.00046 -0.00287 -0.00241 1.95106 A23 1.95744 -0.00045 -0.00285 -0.00085 -0.00370 1.95374 A24 1.97306 0.00010 0.00094 -0.00049 0.00044 1.97350 A25 1.95453 0.00012 0.00052 -0.00051 0.00002 1.95455 A26 1.88402 0.00006 -0.00021 0.00051 0.00031 1.88433 A27 1.89522 0.00004 0.00004 0.00005 0.00009 1.89531 A28 1.92128 0.00010 0.00035 0.00041 0.00088 1.92216 A29 2.26469 0.00011 0.00086 0.00082 0.00171 2.26640 A30 2.18303 -0.00002 0.00003 -0.00083 -0.00078 2.18225 A31 1.82842 -0.00009 -0.00032 0.00021 -0.00010 1.82832 A32 2.01506 -0.00006 0.00044 -0.00030 0.00014 2.01520 A33 2.12769 0.00015 -0.00031 0.00106 0.00074 2.12844 A34 2.13195 -0.00008 0.00068 -0.00030 0.00038 2.13232 A35 2.12174 0.00010 0.00024 0.00006 0.00033 2.12206 A36 1.83587 0.00001 -0.00024 0.00027 0.00002 1.83589 A37 1.90008 0.00008 0.00040 0.00099 0.00139 1.90147 A38 1.92170 -0.00005 0.00135 0.00029 0.00166 1.92336 A39 1.87273 -0.00010 -0.00142 -0.00126 -0.00268 1.87004 A40 1.91437 -0.00000 -0.00128 0.00005 -0.00122 1.91315 A41 1.95004 0.00008 0.00094 0.00017 0.00112 1.95115 A42 1.90456 -0.00001 0.00001 -0.00026 -0.00023 1.90433 A43 1.89722 0.00007 0.00133 0.00019 0.00151 1.89873 A44 1.82908 0.00003 0.00014 0.00046 0.00066 1.82974 A45 1.94474 -0.00006 -0.00125 -0.00002 -0.00129 1.94344 A46 2.00273 -0.00003 0.00002 -0.00041 -0.00040 2.00233 A47 1.88668 -0.00000 -0.00050 -0.00014 -0.00063 1.88605 A48 1.90401 -0.00001 0.00019 -0.00006 0.00013 1.90413 A49 1.92342 0.00010 0.00141 -0.00020 0.00120 1.92462 A50 1.85068 -0.00007 0.00004 -0.00070 -0.00060 1.85008 A51 1.87184 0.00003 -0.00114 0.00010 -0.00105 1.87079 A52 1.96270 -0.00005 -0.00071 0.00018 -0.00056 1.96214 A53 1.91110 0.00001 -0.00026 0.00030 0.00005 1.91115 A54 1.94123 -0.00001 0.00067 0.00027 0.00094 1.94217 A55 2.00251 -0.00000 -0.00010 0.00052 0.00039 2.00290 A56 1.96876 0.00001 -0.00010 0.00012 0.00000 1.96876 A57 1.94896 -0.00000 -0.00031 0.00004 -0.00025 1.94871 A58 1.75326 0.00002 0.00079 0.00001 0.00084 1.75411 A59 1.88492 -0.00003 -0.00026 -0.00043 -0.00069 1.88422 A60 1.89315 0.00000 0.00007 -0.00031 -0.00024 1.89291 A61 1.95405 -0.00007 -0.00052 0.00040 -0.00012 1.95392 A62 1.87602 0.00004 0.00028 -0.00025 0.00002 1.87604 A63 1.94942 -0.00001 0.00003 -0.00029 -0.00025 1.94917 A64 1.75798 -0.00000 0.00031 -0.00017 0.00018 1.75815 A65 1.96284 0.00003 0.00030 0.00006 0.00035 1.96319 A66 1.95350 0.00002 -0.00040 0.00027 -0.00014 1.95336 A67 2.27568 0.00004 0.00017 0.00029 0.00045 2.27613 A68 1.86849 -0.00002 0.00022 -0.00027 -0.00006 1.86844 A69 2.13864 -0.00002 -0.00041 0.00001 -0.00040 2.13825 A70 2.11032 -0.00000 -0.00007 -0.00008 -0.00014 2.11018 A71 2.18652 0.00004 -0.00012 0.00043 0.00031 2.18683 A72 1.98633 -0.00003 0.00016 -0.00035 -0.00016 1.98617 A73 1.91605 0.00002 -0.00002 0.00002 0.00001 1.91606 A74 2.27006 -0.00003 0.00001 -0.00023 -0.00021 2.26985 A75 2.09681 0.00002 -0.00007 0.00023 0.00020 2.09701 A76 2.20710 0.00000 -0.00049 0.00037 -0.00011 2.20700 A77 1.98422 0.00006 0.00062 -0.00056 0.00006 1.98428 A78 2.09186 -0.00006 -0.00014 0.00020 0.00005 2.09191 A79 1.97594 0.00008 0.00036 -0.00023 0.00012 1.97606 A80 2.10409 -0.00007 -0.00011 -0.00005 -0.00016 2.10393 A81 2.20300 -0.00000 -0.00027 0.00028 0.00001 2.20301 D1 -2.25426 0.00014 0.05138 0.00790 0.05928 -2.19499 D2 2.12419 -0.00060 0.04906 0.01024 0.05932 2.18350 D3 -0.14474 -0.00057 0.05177 0.00774 0.05949 -0.08525 D4 -2.45113 -0.00069 -0.01522 -0.01313 -0.02835 -2.47949 D5 -0.58893 -0.00034 -0.01357 -0.01440 -0.02794 -0.61687 D6 1.70846 0.00021 -0.01541 -0.01253 -0.02796 1.68050 D7 2.49328 0.00026 0.01888 0.01041 0.02925 2.52254 D8 0.64432 0.00106 0.01459 0.01335 0.02800 0.67232 D9 -1.58342 0.00024 0.01631 0.01201 0.02828 -1.55514 D10 -2.31936 -0.00076 -0.02713 -0.01127 -0.03838 -2.35775 D11 -0.48209 -0.00116 -0.02436 -0.01113 -0.03549 -0.51758 D12 1.81613 -0.00090 -0.02330 -0.01198 -0.03528 1.78084 D13 -2.83395 -0.00064 -0.00322 -0.00682 -0.01003 -2.84398 D14 1.58790 -0.00002 -0.00422 -0.00516 -0.00936 1.57854 D15 -0.71161 -0.00032 -0.00654 -0.00403 -0.01058 -0.72220 D16 0.88145 -0.00093 -0.03335 0.00380 -0.02955 0.85190 D17 2.64132 -0.00036 -0.03616 0.00433 -0.03182 2.60949 D18 -1.36980 -0.00068 -0.03433 0.00316 -0.03117 -1.40097 D19 -2.11922 -0.00003 0.01540 0.00404 0.01945 -2.09977 D20 2.31322 0.00011 0.01557 0.00445 0.02001 2.33323 D21 0.11086 -0.00008 0.01661 0.00326 0.01987 0.13073 D22 1.31356 0.00036 -0.01485 0.00891 -0.00594 1.30762 D23 -3.12995 0.00015 -0.01615 0.00960 -0.00655 -3.13649 D24 -0.85862 -0.00020 -0.01531 0.00827 -0.00703 -0.86566 D25 -2.62074 -0.00016 -0.00496 0.00609 0.00112 -2.61962 D26 1.77777 -0.00007 -0.00685 0.00668 -0.00016 1.77761 D27 -0.48772 0.00048 -0.00748 0.00851 0.00103 -0.48669 D28 2.45431 -0.00024 -0.02209 -0.01179 -0.03387 2.42044 D29 0.35510 -0.00025 -0.02160 -0.01265 -0.03425 0.32084 D30 -1.71567 -0.00015 -0.02156 -0.01176 -0.03332 -1.74899 D31 1.44816 -0.00003 0.00077 0.00142 0.00218 1.45035 D32 -2.84134 -0.00000 0.00165 0.00186 0.00353 -2.83781 D33 -0.70390 0.00001 0.00145 0.00157 0.00302 -0.70088 D34 -1.29544 0.00003 0.00243 0.00361 0.00607 -1.28937 D35 3.07279 0.00004 0.00217 0.00377 0.00591 3.07870 D36 0.92356 -0.00001 0.00245 0.00378 0.00624 0.92979 D37 -2.52765 0.00003 0.00042 0.00346 0.00389 -2.52376 D38 -0.37859 0.00005 0.00129 0.00334 0.00460 -0.37399 D39 1.67819 0.00002 0.00095 0.00352 0.00448 1.68267 D40 2.04706 -0.00007 0.00001 -0.00414 -0.00413 2.04293 D41 -0.08144 -0.00002 0.00003 -0.00381 -0.00376 -0.08521 D42 -2.15707 0.00002 -0.00021 -0.00383 -0.00402 -2.16109 D43 0.40483 0.00009 -0.00937 -0.00555 -0.01490 0.38994 D44 -1.63607 0.00002 -0.01049 -0.00601 -0.01652 -1.65260 D45 2.51824 0.00006 -0.01040 -0.00554 -0.01595 2.50229 D46 -2.88401 0.00010 -0.00266 -0.00340 -0.00604 -2.89005 D47 1.35826 0.00004 -0.00379 -0.00386 -0.00766 1.35060 D48 -0.77061 0.00008 -0.00370 -0.00339 -0.00709 -0.77770 D49 -0.15519 0.00009 0.00536 0.00252 0.00790 -0.14729 D50 3.01556 0.00011 0.00670 0.00133 0.00807 3.02363 D51 3.11089 0.00008 -0.00029 0.00079 0.00049 3.11138 D52 -0.00154 0.00009 0.00105 -0.00040 0.00065 -0.00089 D53 -3.02102 -0.00011 -0.00630 -0.00168 -0.00795 -3.02896 D54 0.13874 -0.00005 -0.00464 -0.00193 -0.00655 0.13219 D55 0.00367 -0.00008 -0.00086 0.00009 -0.00077 0.00290 D56 -3.11976 -0.00002 0.00080 -0.00016 0.00063 -3.11913 D57 -3.08282 0.00000 0.00257 -0.00181 0.00077 -3.08205 D58 0.02570 -0.00001 0.00106 -0.00046 0.00059 0.02629 D59 -0.07807 0.00006 0.00948 0.00184 0.01133 -0.06674 D60 3.03045 0.00004 0.00797 0.00319 0.01115 3.04160 D61 -0.04099 0.00001 -0.00035 0.00074 0.00040 -0.04059 D62 3.09985 0.00002 -0.00179 0.00155 -0.00024 3.09961 D63 -3.04537 -0.00006 -0.00719 -0.00303 -0.01022 -3.05559 D64 0.09547 -0.00005 -0.00863 -0.00222 -0.01085 0.08461 D65 -3.13867 0.00010 0.00164 0.00024 0.00187 -3.13680 D66 0.00744 0.00006 0.00098 0.00072 0.00170 0.00914 D67 0.02425 -0.00004 -0.00071 -0.00091 -0.00163 0.02263 D68 -3.11654 -0.00005 0.00082 -0.00177 -0.00096 -3.11750 D69 0.00301 0.00002 0.00041 -0.00051 -0.00010 0.00291 D70 -3.11316 -0.00008 0.00153 -0.00152 0.00001 -3.11315 D71 -0.00413 0.00004 0.00029 0.00025 0.00054 -0.00359 D72 3.11807 -0.00003 -0.00148 0.00052 -0.00095 3.11712 D73 0.76616 0.00008 -0.00793 0.00640 -0.00154 0.76463 D74 2.82692 0.00002 -0.00738 0.00551 -0.00185 2.82507 D75 -1.28881 -0.00002 -0.00722 0.00622 -0.00100 -1.28981 D76 2.86990 0.00006 -0.00679 0.00741 0.00060 2.87051 D77 -1.35252 0.00000 -0.00624 0.00651 0.00029 -1.35224 D78 0.81493 -0.00004 -0.00608 0.00722 0.00114 0.81607 D79 -1.29899 0.00010 -0.00699 0.00723 0.00021 -1.29878 D80 0.76177 0.00004 -0.00645 0.00634 -0.00010 0.76166 D81 2.92922 -0.00001 -0.00628 0.00704 0.00076 2.92997 D82 2.79675 -0.00005 -0.00178 -0.00108 -0.00285 2.79390 D83 0.68040 -0.00007 -0.00212 -0.00148 -0.00359 0.67680 D84 -1.30047 -0.00008 -0.00246 -0.00099 -0.00345 -1.30392 D85 -1.40700 0.00004 -0.00001 -0.00076 -0.00077 -1.40777 D86 2.75983 0.00002 -0.00035 -0.00116 -0.00151 2.75831 D87 0.77896 0.00001 -0.00069 -0.00068 -0.00137 0.77759 D88 0.71243 0.00001 -0.00048 -0.00128 -0.00176 0.71067 D89 -1.40392 -0.00001 -0.00082 -0.00168 -0.00251 -1.40643 D90 2.89840 -0.00002 -0.00116 -0.00119 -0.00236 2.89604 D91 -1.48640 -0.00007 -0.00177 0.00289 0.00112 -1.48528 D92 0.50262 -0.00005 -0.00149 0.00266 0.00118 0.50380 D93 2.58502 -0.00001 -0.00163 0.00290 0.00127 2.58630 D94 2.69358 -0.00011 -0.00312 0.00348 0.00036 2.69394 D95 -1.60059 -0.00009 -0.00284 0.00326 0.00043 -1.60016 D96 0.48182 -0.00005 -0.00299 0.00350 0.00052 0.48233 D97 0.54289 -0.00008 -0.00275 0.00275 0.00001 0.54289 D98 2.53191 -0.00006 -0.00247 0.00252 0.00007 2.53198 D99 -1.66887 -0.00002 -0.00262 0.00277 0.00016 -1.66871 D100 -0.79136 -0.00001 0.00131 -0.00114 0.00017 -0.79118 D101 -2.83869 0.00005 0.00165 -0.00141 0.00023 -2.83846 D102 1.35536 0.00002 0.00129 -0.00150 -0.00021 1.35514 D103 1.34884 -0.00000 0.00163 -0.00046 0.00116 1.35000 D104 -0.69849 0.00007 0.00197 -0.00073 0.00121 -0.69728 D105 -2.78763 0.00003 0.00161 -0.00083 0.00077 -2.78685 D106 -2.95977 -0.00002 0.00172 -0.00105 0.00068 -2.95909 D107 1.27608 0.00005 0.00206 -0.00132 0.00073 1.27681 D108 -0.81306 0.00001 0.00170 -0.00141 0.00029 -0.81277 D109 -0.00084 -0.00007 -0.00094 0.00058 -0.00037 -0.00120 D110 3.11826 0.00002 -0.00194 0.00147 -0.00047 3.11779 D111 -3.11608 -0.00006 0.00027 -0.00050 -0.00024 -3.11631 D112 0.00302 0.00003 -0.00073 0.00039 -0.00034 0.00268 D113 -0.04283 0.00002 -0.00220 0.00113 -0.00107 -0.04390 D114 3.12643 -0.00009 -0.00098 0.00003 -0.00095 3.12548 D115 3.09402 0.00006 -0.00151 0.00063 -0.00089 3.09313 D116 -0.01991 -0.00005 -0.00029 -0.00047 -0.00077 -0.02068 Item Value Threshold Converged? Maximum Force 0.002284 0.002500 YES RMS Force 0.000373 0.001667 YES Maximum Displacement 0.207812 0.010000 NO RMS Displacement 0.038668 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.905193 0.000000 3 P 2.904557 5.497465 0.000000 4 O 1.604439 1.654675 3.994407 0.000000 5 O 1.642848 3.918473 1.624606 2.516080 0.000000 6 O 3.868293 1.610382 6.405296 2.442102 4.953736 7 O 1.581826 3.884552 3.139811 2.485814 2.569716 8 O 3.093169 1.592288 5.947158 2.566821 4.472635 9 O 3.894191 6.338568 1.595044 5.051723 2.551085 10 O 3.933338 6.061010 1.592401 4.535411 2.488345 11 O 9.285706 7.100426 11.649610 7.921111 10.367107 12 O 8.575507 6.192603 10.657128 7.016533 9.317911 13 O 6.027722 4.261763 8.136339 4.622773 6.926759 14 O 1.482334 3.172597 3.735243 2.582376 2.598513 15 O 3.807496 1.471426 5.975645 2.630415 4.357939 16 O 3.136068 5.973274 1.487579 4.425017 2.578336 17 O 8.238070 8.268478 10.048493 7.991297 9.525779 18 N 7.291681 5.984881 9.407911 6.190055 8.390789 19 N 5.105675 4.401742 7.355232 4.320170 6.381025 20 N 5.945209 6.132968 7.902191 5.765977 7.284226 21 N 8.630452 7.787479 10.625859 7.821456 9.815672 22 C 5.264787 2.647735 7.792797 3.819034 6.302651 23 C 7.275401 5.528399 9.413767 5.947642 8.256805 24 C 6.154787 3.821262 8.395788 4.621454 7.013852 25 C 7.892040 5.715783 10.278167 6.520455 8.975199 26 C 7.618663 5.149062 9.934792 6.111175 8.537227 27 C 6.447949 5.543848 8.596898 5.573847 7.659454 28 C 7.227160 7.101173 9.159563 6.861775 8.524358 29 C 7.393288 6.778116 9.428668 6.713887 8.636805 30 C 4.883526 4.871149 7.028776 4.537160 6.243245 31 C 8.539093 7.354722 10.577435 7.521611 9.650408 32 H 2.158227 4.787415 2.620107 3.308659 2.607921 33 H 2.669898 2.165826 5.418165 2.667019 4.020690 34 H 4.626529 6.854728 2.154471 5.271944 3.319829 35 H 3.905363 6.400764 2.170189 5.229271 2.873741 36 H 9.544990 7.500320 11.959143 8.276759 10.718651 37 H 8.660726 6.185914 10.661302 7.067898 9.287598 38 H 4.510059 3.513022 6.825092 3.503269 5.719444 39 H 5.541423 2.682665 8.013471 4.094911 6.448013 40 H 5.687256 3.190666 8.384332 4.411126 6.914419 41 H 8.023630 6.336710 9.957712 6.660568 8.862986 42 H 6.181683 3.915098 8.163675 4.587669 6.797856 43 H 7.511533 5.352033 10.067001 6.249047 8.739640 44 H 7.902998 5.222168 10.347778 6.421404 8.868879 45 H 3.909938 4.297531 6.102306 3.798881 5.322749 46 H 9.429943 8.079813 11.431915 8.319895 10.480396 6 7 8 9 10 6 O 0.000000 7 O 4.307815 0.000000 8 O 2.507793 3.959649 0.000000 9 O 7.489286 4.469132 6.677935 0.000000 10 O 6.788988 4.090240 6.848408 2.480468 0.000000 11 O 5.584226 9.204201 7.524626 12.914637 11.754640 12 O 4.867263 8.801312 7.110621 11.808979 10.517430 13 O 2.695198 5.940997 5.109518 9.448034 8.157614 14 O 4.410675 2.644006 2.712554 4.242695 5.014870 15 O 2.617376 5.043794 2.638820 6.568572 6.368080 16 O 6.692182 2.677392 6.169112 2.630048 2.636206 17 O 7.196473 7.072675 7.942648 11.480257 10.591620 18 N 4.416272 6.768670 6.379234 10.838201 9.547965 19 N 3.169983 4.462093 4.514161 8.751878 7.782001 20 N 5.259738 4.842719 5.793462 9.294115 8.549501 21 N 6.326362 7.786792 7.889867 12.113717 10.862357 22 C 1.442930 5.739706 3.355376 8.820580 8.101023 23 C 3.922069 7.037270 6.170724 10.769008 9.445047 24 C 2.418328 6.427052 4.760547 9.544860 8.448766 25 C 4.184526 7.862895 6.188900 11.524417 10.423941 26 C 3.782370 7.864748 5.880009 11.069512 9.991560 27 C 4.126269 5.762613 5.716421 10.034128 8.901968 28 C 5.991297 6.152574 6.864074 10.599174 9.674449 29 C 5.438005 6.504052 6.774524 10.894352 9.783282 30 C 3.998549 3.953716 4.661261 8.413306 7.647855 31 C 5.796601 7.877822 7.653836 12.047045 10.702101 32 H 5.275090 0.994167 4.855499 3.965888 3.659749 33 H 3.345779 3.687440 0.989144 6.002443 6.481696 34 H 7.461104 4.492384 7.609334 3.013567 0.972706 35 H 7.636765 4.532415 6.512377 0.973741 3.371002 36 H 5.974412 9.348936 7.760138 13.254965 12.142842 37 H 5.036861 9.037757 7.211175 11.727136 10.466120 38 H 2.216884 4.121037 3.873563 8.180454 7.192885 39 H 2.090824 6.276290 3.463943 8.885226 8.309157 40 H 2.052547 6.051036 3.386851 9.414072 8.837307 41 H 4.762533 7.759004 7.125161 11.337971 9.826915 42 H 2.779678 6.571991 5.132401 9.265262 8.046008 43 H 3.890041 7.486786 5.557900 11.276682 10.380134 44 H 4.053764 8.303530 5.805185 11.378426 10.500809 45 H 3.769404 2.976000 3.985761 7.430040 6.859408 46 H 6.484381 8.831067 8.472984 12.899929 11.463299 11 12 13 14 15 11 O 0.000000 12 O 2.704048 0.000000 13 O 3.606343 3.075059 0.000000 14 O 9.831075 9.254318 6.867875 0.000000 15 O 7.614122 6.268480 4.969465 3.952523 0.000000 16 O 11.712480 11.040636 8.278081 3.913714 6.746119 17 O 7.251506 8.856665 6.439509 8.774540 9.665285 18 N 3.211781 4.297416 2.334454 8.071503 6.973713 19 N 5.171370 5.733581 2.838151 5.813415 5.708881 20 N 6.933349 7.979112 5.174080 6.477001 7.572334 21 N 4.576656 6.327002 4.564301 9.351106 8.941942 22 C 4.536930 3.757863 2.439336 5.661365 3.120571 23 C 2.482295 2.872512 1.418407 8.059950 6.260826 24 C 3.652462 2.455166 1.444421 6.814414 4.175859 25 C 1.402921 2.379898 2.348034 8.449179 6.290451 26 C 2.448933 1.414053 2.389800 8.167959 5.388896 27 C 4.358216 5.377896 2.842764 7.177186 6.740059 28 C 6.405306 7.809575 5.276479 7.812640 8.481085 29 C 5.039746 6.483503 4.175959 8.075387 8.038809 30 C 6.413009 7.105640 4.192186 5.484266 6.301287 31 C 3.450480 5.089526 3.664959 9.309778 8.361687 32 H 10.117639 9.693661 6.813522 3.105422 5.847854 33 H 8.493794 8.052879 5.963309 1.890512 3.040471 34 H 12.231708 11.068516 8.630221 5.739884 7.250230 35 H 13.131176 12.149129 9.754763 3.921698 6.679217 36 H 0.970146 3.658493 4.068968 10.047848 8.149795 37 H 3.606960 0.969640 3.626473 9.317307 6.034142 38 H 5.122168 5.221661 2.250284 5.276479 4.760846 39 H 5.146512 4.003635 3.366364 5.796662 2.625237 40 H 4.215291 4.090517 2.838767 5.908134 3.841372 41 H 2.625273 2.691946 2.084971 8.912340 6.950263 42 H 4.430097 2.566183 2.054576 6.945118 3.978601 43 H 2.077928 3.317946 2.694456 7.916484 6.056999 44 H 2.889356 2.087289 3.309423 8.271104 5.309437 45 H 7.148585 7.563911 4.607662 4.458480 5.760963 46 H 3.139530 4.882057 4.114143 10.225040 8.969590 16 17 18 19 20 16 O 0.000000 17 O 9.177242 0.000000 18 N 9.200441 4.604873 0.000000 19 N 7.012318 4.075983 2.491048 0.000000 20 N 7.121442 2.306656 4.099026 2.381846 0.000000 21 N 10.128468 3.060984 2.255717 3.568794 3.769736 22 C 8.130865 7.625488 4.229681 3.744095 5.965599 23 C 9.435716 6.026197 1.452732 3.197983 5.257357 24 C 8.736041 7.615675 3.528781 3.861875 6.228848 25 C 10.369684 6.761363 2.523107 4.038380 6.039696 26 C 10.244952 8.022029 3.691281 4.741286 6.984219 27 C 8.235212 3.606974 1.374305 1.369672 2.741316 28 C 8.408682 1.217869 3.610279 2.859261 1.430880 29 C 8.879838 2.386660 2.218444 2.414792 2.426944 30 C 6.436537 3.470899 3.659449 1.379477 1.287996 31 C 10.258155 4.271736 1.395940 3.546381 4.500998 32 H 1.797405 7.533713 7.570011 5.285918 5.395800 33 H 5.629790 8.371049 7.192507 5.151361 6.154578 34 H 2.731034 10.659464 9.866712 8.132512 8.723821 35 H 2.839255 11.502536 11.077683 8.881482 9.295577 36 H 11.907377 6.666017 3.111273 5.104777 6.588873 37 H 11.170692 9.694191 5.154702 6.364764 8.677294 38 H 6.674771 5.086852 2.804274 1.014358 3.285028 39 H 8.515115 8.691314 5.268715 4.808949 6.985425 40 H 8.580230 7.147168 4.050127 3.574388 5.606536 41 H 10.022585 6.609201 2.073871 4.084954 6.042381 42 H 8.660230 8.441846 4.322940 4.602715 6.982279 43 H 10.085001 6.307229 2.658437 3.639521 5.494947 44 H 10.708122 8.635313 4.546725 5.369451 7.547201 45 H 5.503143 4.364033 4.542602 2.073481 2.060306 46 H 11.179837 5.192033 2.158014 4.539915 5.579614 21 22 23 24 25 21 N 0.000000 22 C 6.283958 0.000000 23 C 3.635975 3.409640 0.000000 24 C 5.760152 1.527947 2.347028 0.000000 25 C 4.386725 3.198953 1.542922 2.374230 0.000000 26 C 5.780410 2.555504 2.367180 1.546900 1.535899 27 C 2.264206 4.316014 2.560867 4.044212 3.491710 28 C 2.583253 6.438796 4.979289 6.441646 5.761653 29 C 1.383300 5.640931 3.643969 5.384486 4.471464 30 C 4.073780 4.805913 4.549512 5.152807 5.336582 31 C 1.305036 5.554095 2.527323 4.803040 3.313233 32 H 8.459010 6.712125 7.894433 7.349835 8.790080 33 H 8.600013 4.308905 7.059416 5.677057 7.151994 34 H 11.041600 8.787369 9.856482 9.048617 10.930527 35 H 12.294603 8.965312 11.055744 9.818483 11.733014 36 H 4.025841 5.030907 2.831687 4.308862 1.936211 37 H 7.245994 3.913272 3.706902 2.732686 3.232823 38 H 4.353734 2.921101 3.033968 3.109068 3.838630 39 H 7.345592 1.094781 4.324084 2.157842 3.922473 40 H 5.898834 1.095098 3.445936 2.185465 2.948032 41 H 3.963543 4.237307 1.096626 2.924043 2.165742 42 H 6.576834 2.156814 3.083971 1.095365 3.289318 43 H 4.305950 2.955857 2.153587 2.683074 1.100240 44 H 6.529446 2.643430 3.347483 2.214094 2.197347 45 H 5.156387 4.817447 5.228597 5.392153 5.962613 46 H 2.131935 6.068424 2.795460 5.126478 3.401636 26 27 28 29 30 26 C 0.000000 27 C 4.544653 0.000000 28 C 6.936693 2.470896 0.000000 29 C 5.718143 1.384479 1.466131 0.000000 30 C 6.070192 2.324557 2.374220 2.708179 0.000000 31 C 4.678569 2.194216 3.576749 2.136024 4.443763 32 H 8.803381 6.537296 6.709945 7.175723 4.662574 33 H 6.847859 6.426676 7.344245 7.412553 5.083029 34 H 10.582858 9.195302 9.811727 9.981673 7.925176 35 H 11.317455 10.204011 10.651349 11.028345 8.450809 36 H 3.260034 4.155467 5.926330 4.599708 6.231777 37 H 1.952975 6.156422 8.612094 7.327848 7.721672 38 H 4.217956 2.091737 3.870623 3.336034 2.102869 39 H 2.940492 5.409531 7.509313 6.729031 5.804884 40 H 2.710623 4.052260 6.012321 5.258147 4.559729 41 H 2.757199 3.333602 5.639247 4.242917 5.405776 42 H 2.196021 4.859905 7.256205 6.213635 5.855185 43 H 2.153934 3.242313 5.310439 4.179314 4.812287 44 H 1.099393 5.278172 7.563575 6.421803 6.619999 45 H 6.480952 3.283622 3.367497 3.796503 1.089986 46 H 4.736216 3.222709 4.605115 3.193686 5.508281 31 32 33 34 35 31 C 0.000000 32 H 8.619755 0.000000 33 H 8.450155 4.467445 0.000000 34 H 10.945282 3.917710 7.250856 0.000000 35 H 12.283514 4.042220 5.735211 3.879306 0.000000 36 H 3.052250 10.250038 8.709450 12.587273 13.430770 37 H 6.020842 9.921435 8.127237 11.062180 12.087730 38 H 4.076589 5.015816 4.565642 7.628415 8.349016 39 H 6.570389 7.229450 4.366876 9.071583 9.016324 40 H 5.269051 7.043508 4.374661 9.503276 9.469810 41 H 2.724810 8.565795 8.000837 10.189787 11.699495 42 H 5.579247 7.440870 5.974451 8.661906 9.622309 43 H 3.485515 8.437656 6.516712 10.911682 11.397612 44 H 5.496701 9.270267 6.781914 11.157320 11.561644 45 H 5.456132 3.708509 4.248872 7.180168 7.417214 46 H 1.082663 9.578033 9.310826 11.706954 13.174661 36 37 38 39 40 36 H 0.000000 37 H 4.568448 0.000000 38 H 5.238781 5.739214 0.000000 39 H 5.728279 3.907667 3.955618 0.000000 40 H 4.546567 4.399034 2.978070 1.784035 0.000000 41 H 3.083064 3.537805 3.925875 5.045394 4.412685 42 H 5.182146 2.515877 3.755028 2.404853 3.073073 43 H 2.213356 4.060507 3.524717 3.734010 2.354305 44 H 3.635783 2.302071 4.830791 2.708130 2.615859 45 H 7.051384 8.075828 2.362979 5.706792 4.666913 46 H 2.760176 5.835710 4.957771 7.011607 5.825119 41 42 43 44 45 41 H 0.000000 42 H 3.367023 0.000000 43 H 3.048823 3.745852 0.000000 44 H 3.818296 2.805132 2.435381 0.000000 45 H 6.106225 5.992423 5.407112 6.953861 0.000000 46 H 2.629533 5.829961 3.813558 5.564680 6.501963 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.247161 0.025014 -0.618302 2 15 0 1.146662 -1.934394 -1.052778 3 15 0 5.534235 0.602995 1.076304 4 8 0 2.027622 -0.890287 -0.119129 5 8 0 4.433688 -0.404542 0.433642 6 8 0 -0.304754 -1.502941 -0.504536 7 8 0 2.791314 1.474558 -0.178757 8 8 0 1.186144 -1.294302 -2.510208 9 8 0 6.943153 0.019894 0.608213 10 8 0 5.487971 0.179428 2.610641 11 8 0 -5.850206 -1.679361 0.128259 12 8 0 -4.308040 -3.467289 1.446179 13 8 0 -2.430794 -1.057764 1.091040 14 8 0 3.628931 -0.217203 -2.030002 15 8 0 1.508108 -3.351297 -0.888947 16 8 0 5.244593 2.023397 0.742454 17 8 0 -3.285602 5.040875 -0.791293 18 7 0 -3.868245 0.757948 0.796761 19 7 0 -1.668718 1.343928 -0.215181 20 7 0 -1.489881 3.602003 -0.951594 21 7 0 -4.854162 2.769365 0.531388 22 6 0 -1.445777 -2.359010 -0.721931 23 6 0 -3.793725 -0.665141 1.079067 24 6 0 -2.292359 -2.389722 0.549674 25 6 0 -4.455954 -1.569022 0.018377 26 6 0 -3.730730 -2.895632 0.288825 27 6 0 -2.959305 1.581676 0.177071 28 6 0 -2.836395 3.926489 -0.592391 29 6 0 -3.570300 2.813855 0.018320 30 6 0 -1.003065 2.426374 -0.752001 31 6 0 -4.999979 1.553659 0.982956 32 1 0 3.562115 2.032042 0.110109 33 1 0 2.104917 -1.046826 -2.780428 34 1 0 5.699789 0.923408 3.200373 35 1 0 7.137906 0.198869 -0.328916 36 1 0 -6.246822 -0.912178 -0.313679 37 1 0 -3.900693 -4.333825 1.599102 38 1 0 -1.201074 0.465550 -0.018503 39 1 0 -1.115835 -3.373380 -0.968381 40 1 0 -2.001682 -1.946704 -1.570585 41 1 0 -4.269414 -0.844396 2.050755 42 1 0 -1.788976 -2.997256 1.309497 43 1 0 -4.154654 -1.203503 -0.974670 44 1 0 -3.787053 -3.577078 -0.572061 45 1 0 0.033448 2.216288 -1.015770 46 1 0 -5.877286 1.155589 1.476951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1813654 0.0660328 0.0542784 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4075.1873582141 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50129550 A.U. after 11 cycles Convg = 0.9725D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001912707 RMS 0.000310105 Step number 38 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.71D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00136 0.00359 0.00523 0.00679 0.00862 Eigenvalues --- 0.01082 0.01237 0.01396 0.01520 0.01840 Eigenvalues --- 0.02117 0.02271 0.02311 0.02392 0.02461 Eigenvalues --- 0.02618 0.02693 0.02868 0.02991 0.03280 Eigenvalues --- 0.03612 0.03745 0.04364 0.04462 0.05122 Eigenvalues --- 0.05295 0.05359 0.05419 0.05491 0.05518 Eigenvalues --- 0.05599 0.05709 0.05775 0.05950 0.06051 Eigenvalues --- 0.06364 0.06984 0.07325 0.07574 0.08172 Eigenvalues --- 0.09289 0.09810 0.11759 0.12757 0.13585 Eigenvalues --- 0.13769 0.14093 0.14563 0.14951 0.15272 Eigenvalues --- 0.15371 0.15737 0.15909 0.15932 0.15996 Eigenvalues --- 0.16006 0.16021 0.16055 0.16212 0.16275 Eigenvalues --- 0.16787 0.17049 0.17288 0.17559 0.17987 Eigenvalues --- 0.20071 0.20231 0.21330 0.21606 0.21909 Eigenvalues --- 0.22262 0.22648 0.22968 0.23660 0.23844 Eigenvalues --- 0.24282 0.24435 0.24934 0.25001 0.25052 Eigenvalues --- 0.25398 0.26524 0.27309 0.27758 0.28817 Eigenvalues --- 0.33906 0.34043 0.34221 0.34248 0.34262 Eigenvalues --- 0.34375 0.35375 0.38203 0.39107 0.39861 Eigenvalues --- 0.41407 0.41671 0.42379 0.43496 0.44474 Eigenvalues --- 0.46097 0.49115 0.50040 0.51097 0.51489 Eigenvalues --- 0.51561 0.54442 0.55176 0.55790 0.56630 Eigenvalues --- 0.58855 0.59973 0.61257 0.62672 0.65104 Eigenvalues --- 0.67058 0.76960 0.77571 0.78353 0.79404 Eigenvalues --- 0.81304 0.90135 0.93266 0.94068 0.95479 Eigenvalues --- 0.97952 0.98932 0.99733 1.00113 1.00799 Eigenvalues --- 1.03075 1.062321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.056 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72901 0.11813 -1.30913 0.17542 0.00428 DIIS coeff's: 0.22996 -0.21380 -0.08618 0.59583 -0.41160 DIIS coeff's: 0.02007 0.08699 -0.18471 -0.01731 0.09456 DIIS coeff's: 0.16849 Cosine: 0.509 > 0.500 Length: 0.942 GDIIS step was calculated using 16 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.02902555 RMS(Int)= 0.00042139 Iteration 2 RMS(Cart)= 0.00094448 RMS(Int)= 0.00002533 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00002533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03195 0.00087 0.00037 -0.00014 0.00023 3.03218 R2 3.10453 -0.00171 0.00233 0.00048 0.00280 3.10733 R3 2.98922 0.00017 -0.00210 0.00020 -0.00191 2.98731 R4 2.80121 0.00005 0.00049 -0.00011 0.00038 2.80158 R5 3.12688 0.00116 -0.00073 0.00073 -0.00001 3.12688 R6 3.04318 -0.00191 -0.00249 -0.00021 -0.00269 3.04049 R7 3.00899 0.00169 0.00150 0.00114 0.00264 3.01163 R8 2.78059 0.00004 -0.00015 0.00021 0.00006 2.78066 R9 3.07006 -0.00011 -0.00227 0.00004 -0.00223 3.06783 R10 3.01420 0.00009 0.00062 0.00037 0.00099 3.01519 R11 3.00920 -0.00069 -0.00011 0.00009 -0.00002 3.00918 R12 2.81112 0.00033 0.00060 0.00018 0.00079 2.81190 R13 2.72674 0.00069 0.00006 0.00089 0.00095 2.72769 R14 1.87870 0.00094 0.00225 -0.00016 0.00209 1.88079 R15 1.86921 -0.00050 0.00058 0.00008 0.00066 1.86987 R16 1.84010 -0.00010 -0.00003 -0.00007 -0.00010 1.84000 R17 1.83815 -0.00008 -0.00018 -0.00001 -0.00020 1.83795 R18 2.65114 -0.00006 -0.00064 0.00027 -0.00037 2.65077 R19 1.83331 -0.00003 -0.00009 -0.00002 -0.00012 1.83319 R20 2.67217 -0.00015 -0.00041 -0.00028 -0.00069 2.67148 R21 1.83235 -0.00000 0.00005 0.00000 0.00005 1.83240 R22 2.68040 -0.00024 -0.00085 -0.00018 -0.00103 2.67937 R23 2.72956 -0.00023 0.00065 -0.00064 0.00002 2.72958 R24 2.30144 0.00005 -0.00019 0.00012 -0.00007 2.30137 R25 2.74527 -0.00040 0.00133 -0.00055 0.00078 2.74604 R26 2.59706 -0.00005 -0.00006 0.00015 0.00009 2.59716 R27 2.63794 -0.00004 0.00040 -0.00023 0.00018 2.63812 R28 2.58830 -0.00005 0.00012 -0.00026 -0.00014 2.58816 R29 2.60683 -0.00015 0.00097 -0.00065 0.00032 2.60716 R30 1.91686 0.00007 -0.00034 0.00020 -0.00014 1.91672 R31 2.70397 -0.00002 -0.00082 0.00034 -0.00048 2.70349 R32 2.43396 0.00007 -0.00078 0.00028 -0.00049 2.43347 R33 2.61406 0.00002 -0.00016 -0.00003 -0.00019 2.61387 R34 2.46616 0.00006 -0.00025 0.00007 -0.00018 2.46598 R35 2.88740 -0.00010 -0.00147 0.00071 -0.00077 2.88664 R36 2.06884 -0.00004 0.00014 -0.00022 -0.00008 2.06876 R37 2.06944 0.00000 0.00001 -0.00015 -0.00014 2.06929 R38 2.91570 -0.00000 -0.00026 0.00042 0.00014 2.91585 R39 2.07232 0.00004 -0.00016 0.00020 0.00005 2.07237 R40 2.92322 0.00016 0.00104 -0.00031 0.00074 2.92395 R41 2.06994 -0.00002 -0.00016 0.00000 -0.00016 2.06978 R42 2.90243 0.00004 0.00085 -0.00050 0.00034 2.90276 R43 2.07915 0.00002 0.00016 0.00000 0.00016 2.07931 R44 2.07755 0.00001 -0.00017 0.00021 0.00004 2.07759 R45 2.61629 -0.00005 0.00040 -0.00007 0.00032 2.61661 R46 2.77059 -0.00007 0.00009 -0.00022 -0.00013 2.77046 R47 2.05977 0.00002 0.00040 -0.00002 0.00039 2.06016 R48 2.04594 -0.00003 -0.00013 0.00003 -0.00011 2.04583 A1 1.77276 -0.00043 -0.00149 0.00030 -0.00113 1.77164 A2 1.78982 -0.00006 0.00066 -0.00142 -0.00072 1.78910 A3 1.98105 -0.00008 -0.00049 0.00047 0.00000 1.98105 A4 1.84399 0.00041 0.00083 -0.00146 -0.00060 1.84340 A5 1.96175 -0.00006 0.00155 0.00023 0.00176 1.96351 A6 2.08127 0.00016 -0.00129 0.00154 0.00026 2.08152 A7 1.68978 0.00062 -0.00206 0.00019 -0.00187 1.68791 A8 1.82306 -0.00065 0.00126 -0.00198 -0.00072 1.82234 A9 1.99766 -0.00010 0.00136 0.00112 0.00249 2.00015 A10 1.79903 -0.00035 0.00291 0.00036 0.00325 1.80228 A11 2.02805 -0.00011 -0.00113 -0.00011 -0.00124 2.02680 A12 2.07478 0.00054 -0.00205 0.00022 -0.00183 2.07295 A13 1.82923 -0.00003 0.00231 -0.00089 0.00143 1.83066 A14 1.76860 -0.00003 -0.00029 0.00045 0.00015 1.76875 A15 1.95141 0.00032 0.00068 0.00023 0.00091 1.95232 A16 1.78359 -0.00004 0.00040 -0.00047 -0.00008 1.78350 A17 2.04338 -0.00026 -0.00239 0.00066 -0.00173 2.04165 A18 2.05394 0.00005 -0.00021 -0.00012 -0.00032 2.05362 A19 2.20075 -0.00100 0.00208 0.00052 0.00260 2.20336 A20 2.19002 0.00098 -0.00557 -0.00233 -0.00789 2.18212 A21 2.09724 -0.00034 -0.00092 0.00103 0.00010 2.09735 A22 1.95106 0.00022 0.00005 -0.00353 -0.00349 1.94758 A23 1.95374 0.00001 -0.00273 0.00027 -0.00246 1.95128 A24 1.97350 0.00002 -0.00030 -0.00027 -0.00057 1.97293 A25 1.95455 0.00009 0.00040 -0.00052 -0.00012 1.95442 A26 1.88433 0.00003 0.00055 -0.00001 0.00053 1.88486 A27 1.89531 0.00002 0.00030 -0.00016 0.00014 1.89545 A28 1.92216 -0.00001 0.00142 -0.00059 0.00100 1.92316 A29 2.26640 -0.00044 0.00074 -0.00017 0.00057 2.26696 A30 2.18225 0.00040 0.00002 0.00007 0.00008 2.18232 A31 1.82832 0.00004 -0.00027 0.00025 -0.00001 1.82831 A32 2.01520 -0.00006 -0.00017 0.00012 -0.00007 2.01513 A33 2.12844 0.00014 0.00128 0.00086 0.00209 2.13053 A34 2.13232 -0.00007 -0.00006 -0.00065 -0.00076 2.13156 A35 2.12206 0.00003 0.00092 -0.00057 0.00040 2.12247 A36 1.83589 0.00001 -0.00003 0.00012 0.00009 1.83598 A37 1.90147 -0.00005 0.00058 -0.00041 0.00016 1.90162 A38 1.92336 0.00002 0.00066 0.00043 0.00107 1.92443 A39 1.87004 -0.00000 -0.00092 -0.00069 -0.00161 1.86844 A40 1.91315 0.00006 -0.00070 0.00065 -0.00005 1.91310 A41 1.95115 -0.00003 0.00112 -0.00056 0.00058 1.95173 A42 1.90433 0.00000 -0.00074 0.00056 -0.00016 1.90417 A43 1.89873 -0.00034 0.00099 -0.00082 0.00016 1.89889 A44 1.82974 0.00010 0.00155 -0.00029 0.00135 1.83109 A45 1.94344 0.00007 -0.00140 0.00046 -0.00097 1.94248 A46 2.00233 0.00009 -0.00121 -0.00010 -0.00134 2.00099 A47 1.88605 0.00013 -0.00085 0.00090 0.00006 1.88611 A48 1.90413 -0.00005 0.00087 -0.00017 0.00070 1.90484 A49 1.92462 -0.00014 0.00142 -0.00146 -0.00005 1.92457 A50 1.85008 0.00007 -0.00021 0.00003 -0.00011 1.84997 A51 1.87079 0.00002 -0.00116 0.00034 -0.00085 1.86994 A52 1.96214 0.00006 -0.00059 0.00103 0.00040 1.96253 A53 1.91115 0.00006 0.00029 0.00003 0.00034 1.91149 A54 1.94217 -0.00007 0.00023 -0.00005 0.00019 1.94236 A55 2.00290 0.00001 0.00015 -0.00036 -0.00024 2.00266 A56 1.96876 0.00009 -0.00022 0.00001 -0.00022 1.96853 A57 1.94871 -0.00001 -0.00040 0.00024 -0.00014 1.94856 A58 1.75411 -0.00006 0.00240 -0.00109 0.00138 1.75549 A59 1.88422 0.00001 -0.00075 0.00095 0.00018 1.88441 A60 1.89291 -0.00005 -0.00105 0.00020 -0.00087 1.89204 A61 1.95392 -0.00001 -0.00047 0.00074 0.00026 1.95419 A62 1.87604 0.00013 0.00065 -0.00017 0.00049 1.87653 A63 1.94917 -0.00002 -0.00006 0.00045 0.00040 1.94957 A64 1.75815 -0.00011 0.00079 -0.00074 0.00010 1.75825 A65 1.96319 0.00004 0.00019 -0.00044 -0.00028 1.96291 A66 1.95336 -0.00003 -0.00104 0.00006 -0.00101 1.95236 A67 2.27613 -0.00013 0.00009 0.00031 0.00038 2.27651 A68 1.86844 0.00002 0.00006 -0.00019 -0.00014 1.86830 A69 2.13825 0.00011 -0.00010 -0.00012 -0.00020 2.13804 A70 2.11018 0.00004 0.00007 -0.00000 0.00006 2.11023 A71 2.18683 -0.00001 0.00032 -0.00008 0.00023 2.18706 A72 1.98617 -0.00003 -0.00042 0.00010 -0.00028 1.98589 A73 1.91606 -0.00002 -0.00002 0.00003 0.00004 1.91610 A74 2.26985 0.00006 -0.00009 -0.00012 -0.00017 2.26968 A75 2.09701 -0.00004 0.00002 0.00013 0.00023 2.09723 A76 2.20700 -0.00001 -0.00045 0.00041 -0.00000 2.20699 A77 1.98428 0.00003 0.00000 -0.00008 -0.00010 1.98418 A78 2.09191 -0.00003 0.00044 -0.00033 0.00010 2.09201 A79 1.97606 -0.00005 0.00023 -0.00021 0.00003 1.97609 A80 2.10393 -0.00000 -0.00060 0.00027 -0.00033 2.10360 A81 2.20301 0.00005 0.00036 -0.00006 0.00029 2.20330 D1 -2.19499 -0.00014 0.02226 0.00924 0.03148 -2.16350 D2 2.18350 -0.00042 0.02150 0.01113 0.03267 2.21618 D3 -0.08525 -0.00052 0.02297 0.00994 0.03289 -0.05236 D4 -2.47949 -0.00048 -0.01961 -0.01096 -0.03058 -2.51007 D5 -0.61687 -0.00058 -0.01914 -0.01283 -0.03193 -0.64880 D6 1.68050 -0.00009 -0.01892 -0.01182 -0.03077 1.64973 D7 2.52254 0.00017 0.02122 0.01139 0.03258 2.55512 D8 0.67232 0.00053 0.02213 0.01203 0.03424 0.70657 D9 -1.55514 0.00012 0.02034 0.01186 0.03214 -1.52299 D10 -2.35775 -0.00055 -0.02243 -0.00946 -0.03190 -2.38965 D11 -0.51758 -0.00086 -0.01979 -0.00941 -0.02919 -0.54677 D12 1.78084 -0.00076 -0.02042 -0.00994 -0.03036 1.75048 D13 -2.84398 -0.00058 -0.00531 -0.00529 -0.01059 -2.85457 D14 1.57854 -0.00001 -0.00658 -0.00335 -0.00995 1.56859 D15 -0.72220 -0.00035 -0.00549 -0.00388 -0.00937 -0.73157 D16 0.85190 -0.00065 -0.00624 0.00255 -0.00370 0.84820 D17 2.60949 -0.00028 -0.00720 0.00230 -0.00491 2.60459 D18 -1.40097 -0.00034 -0.00771 0.00265 -0.00505 -1.40602 D19 -2.09977 -0.00005 0.00902 0.00711 0.01614 -2.08363 D20 2.33323 0.00001 0.00809 0.00771 0.01577 2.34900 D21 0.13073 -0.00021 0.00810 0.00745 0.01557 0.14631 D22 1.30762 0.00021 0.00978 0.00591 0.01568 1.32330 D23 -3.13649 0.00015 0.01026 0.00597 0.01623 -3.12026 D24 -0.86566 -0.00000 0.00862 0.00588 0.01450 -0.85115 D25 -2.61962 -0.00006 0.01008 0.00452 0.01458 -2.60504 D26 1.77761 -0.00000 0.00757 0.00547 0.01304 1.79065 D27 -0.48669 0.00035 0.01057 0.00507 0.01566 -0.47103 D28 2.42044 -0.00016 -0.02018 -0.01346 -0.03363 2.38681 D29 0.32084 -0.00022 -0.02007 -0.01427 -0.03433 0.28651 D30 -1.74899 -0.00023 -0.01901 -0.01478 -0.03380 -1.78278 D31 1.45035 0.00001 0.00045 0.00315 0.00357 1.45392 D32 -2.83781 0.00000 0.00349 0.00152 0.00504 -2.83277 D33 -0.70088 -0.00001 0.00167 0.00196 0.00363 -0.69725 D34 -1.28937 -0.00002 0.00735 0.00144 0.00882 -1.28055 D35 3.07870 0.00005 0.00629 0.00205 0.00831 3.08701 D36 0.92979 0.00001 0.00717 0.00180 0.00898 0.93878 D37 -2.52376 0.00001 0.00795 -0.00012 0.00781 -2.51595 D38 -0.37399 -0.00001 0.00799 -0.00085 0.00709 -0.36690 D39 1.68267 0.00003 0.00922 -0.00098 0.00822 1.69089 D40 2.04293 -0.00000 -0.00418 -0.00067 -0.00484 2.03809 D41 -0.08521 -0.00004 -0.00413 -0.00111 -0.00522 -0.09043 D42 -2.16109 0.00000 -0.00374 -0.00124 -0.00496 -2.16605 D43 0.38994 0.00004 -0.00425 -0.00008 -0.00431 0.38562 D44 -1.65260 0.00009 -0.00619 0.00092 -0.00530 -1.65789 D45 2.50229 0.00000 -0.00587 0.00053 -0.00535 2.49694 D46 -2.89005 0.00008 0.00123 0.00161 0.00287 -2.88718 D47 1.35060 0.00013 -0.00071 0.00261 0.00189 1.35249 D48 -0.77770 0.00004 -0.00038 0.00222 0.00183 -0.77586 D49 -0.14729 0.00009 0.00558 0.00164 0.00723 -0.14006 D50 3.02363 0.00010 0.00434 0.00152 0.00586 3.02948 D51 3.11138 0.00003 0.00093 0.00022 0.00116 3.11253 D52 -0.00089 0.00003 -0.00031 0.00010 -0.00022 -0.00111 D53 -3.02896 -0.00001 -0.00363 -0.00187 -0.00549 -3.03445 D54 0.13219 -0.00001 -0.00319 -0.00179 -0.00498 0.12722 D55 0.00290 -0.00002 0.00079 -0.00055 0.00024 0.00314 D56 -3.11913 -0.00002 0.00123 -0.00047 0.00076 -3.11837 D57 -3.08205 -0.00004 -0.00260 -0.00291 -0.00552 -3.08757 D58 0.02629 -0.00005 -0.00119 -0.00277 -0.00396 0.02233 D59 -0.06674 0.00000 0.00595 -0.00010 0.00592 -0.06082 D60 3.04160 -0.00001 0.00736 0.00004 0.00748 3.04909 D61 -0.04059 0.00004 0.00219 0.00173 0.00392 -0.03667 D62 3.09961 0.00004 0.00152 0.00215 0.00366 3.10327 D63 -3.05559 -0.00001 -0.00663 -0.00121 -0.00775 -3.06334 D64 0.08461 -0.00002 -0.00729 -0.00079 -0.00802 0.07659 D65 -3.13680 0.00008 0.00138 0.00253 0.00389 -3.13291 D66 0.00914 0.00005 0.00350 -0.00179 0.00169 0.01083 D67 0.02263 -0.00005 -0.00354 0.00060 -0.00293 0.01970 D68 -3.11750 -0.00005 -0.00284 0.00015 -0.00265 -3.12015 D69 0.00291 0.00002 0.00069 -0.00068 0.00001 0.00292 D70 -3.11315 -0.00007 -0.00266 -0.00221 -0.00489 -3.11804 D71 -0.00359 -0.00000 -0.00092 0.00076 -0.00016 -0.00375 D72 3.11712 -0.00000 -0.00140 0.00068 -0.00072 3.11640 D73 0.76463 -0.00008 -0.00157 0.00038 -0.00123 0.76339 D74 2.82507 -0.00005 -0.00129 0.00011 -0.00116 2.82391 D75 -1.28981 -0.00005 -0.00118 0.00080 -0.00038 -1.29019 D76 2.87051 -0.00005 -0.00087 0.00104 0.00015 2.87065 D77 -1.35224 -0.00002 -0.00059 0.00077 0.00023 -1.35201 D78 0.81607 -0.00003 -0.00048 0.00147 0.00100 0.81707 D79 -1.29878 -0.00002 -0.00149 0.00183 0.00030 -1.29848 D80 0.76166 0.00001 -0.00120 0.00156 0.00038 0.76204 D81 2.92997 0.00000 -0.00110 0.00225 0.00115 2.93112 D82 2.79390 0.00011 -0.00708 0.00161 -0.00546 2.78844 D83 0.67680 0.00004 -0.00846 0.00249 -0.00598 0.67082 D84 -1.30392 0.00012 -0.00809 0.00242 -0.00568 -1.30960 D85 -1.40777 -0.00019 -0.00545 0.00034 -0.00511 -1.41288 D86 2.75831 -0.00026 -0.00683 0.00122 -0.00562 2.75269 D87 0.77759 -0.00018 -0.00646 0.00115 -0.00532 0.77227 D88 0.71067 -0.00000 -0.00673 0.00132 -0.00542 0.70525 D89 -1.40643 -0.00007 -0.00810 0.00219 -0.00593 -1.41236 D90 2.89604 0.00001 -0.00774 0.00212 -0.00564 2.89040 D91 -1.48528 -0.00006 -0.00273 0.00302 0.00029 -1.48499 D92 0.50380 0.00003 -0.00174 0.00272 0.00101 0.50481 D93 2.58630 -0.00005 -0.00242 0.00217 -0.00024 2.58606 D94 2.69394 0.00004 -0.00399 0.00419 0.00020 2.69413 D95 -1.60016 0.00013 -0.00301 0.00389 0.00091 -1.59926 D96 0.48233 0.00005 -0.00368 0.00334 -0.00034 0.48200 D97 0.54289 -0.00003 -0.00411 0.00342 -0.00068 0.54221 D98 2.53198 0.00006 -0.00313 0.00312 0.00003 2.53201 D99 -1.66871 -0.00003 -0.00380 0.00257 -0.00122 -1.66993 D100 -0.79118 0.00001 0.00437 -0.00131 0.00306 -0.78813 D101 -2.83846 0.00003 0.00429 -0.00174 0.00254 -2.83593 D102 1.35514 0.00006 0.00409 -0.00083 0.00325 1.35840 D103 1.35000 0.00003 0.00593 -0.00241 0.00352 1.35352 D104 -0.69728 0.00004 0.00585 -0.00283 0.00300 -0.69428 D105 -2.78685 0.00008 0.00565 -0.00192 0.00371 -2.78314 D106 -2.95909 0.00000 0.00580 -0.00177 0.00403 -2.95506 D107 1.27681 0.00001 0.00572 -0.00220 0.00351 1.28032 D108 -0.81277 0.00005 0.00551 -0.00129 0.00423 -0.80854 D109 -0.00120 -0.00004 -0.00022 0.00035 0.00014 -0.00107 D110 3.11779 0.00005 0.00273 0.00171 0.00447 3.12226 D111 -3.11631 -0.00003 -0.00134 0.00023 -0.00112 -3.11743 D112 0.00268 0.00006 0.00161 0.00159 0.00321 0.00589 D113 -0.04390 0.00002 0.00330 -0.00214 0.00116 -0.04274 D114 3.12548 -0.00008 -0.00034 -0.00381 -0.00417 3.12131 D115 3.09313 0.00005 0.00108 0.00240 0.00347 3.09660 D116 -0.02068 -0.00006 -0.00257 0.00073 -0.00186 -0.02254 Item Value Threshold Converged? Maximum Force 0.001913 0.002500 YES RMS Force 0.000310 0.001667 YES Maximum Displacement 0.175476 0.010000 NO RMS Displacement 0.028892 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.907218 0.000000 3 P 2.898903 5.488493 0.000000 4 O 1.604561 1.654672 4.000204 0.000000 5 O 1.644331 3.905455 1.623428 2.516175 0.000000 6 O 3.878160 1.608956 6.414203 2.439023 4.947678 7 O 1.580818 3.898343 3.141669 2.484407 2.569535 8 O 3.105558 1.593683 5.946614 2.567193 4.474992 9 O 3.884840 6.309734 1.595570 5.047940 2.551963 10 O 3.936864 6.069766 1.592391 4.558125 2.487571 11 O 9.302248 7.101608 11.661144 7.911441 10.353027 12 O 8.579611 6.177966 10.657014 7.008934 9.289562 13 O 6.038832 4.250719 8.145786 4.608100 6.905942 14 O 1.482534 3.175002 3.716434 2.582648 2.601460 15 O 3.798057 1.471460 5.942488 2.632535 4.325085 16 O 3.127779 5.973197 1.487994 4.431292 2.578469 17 O 8.254190 8.267508 10.072652 7.956200 9.524724 18 N 7.305265 5.977567 9.422830 6.165249 8.374467 19 N 5.121445 4.396400 7.373753 4.289622 6.373867 20 N 5.962372 6.131755 7.927255 5.731365 7.286881 21 N 8.644517 7.783052 10.642730 7.790527 9.801902 22 C 5.273537 2.646982 7.798660 3.818482 6.293377 23 C 7.287541 5.520286 9.424421 5.930114 8.236785 24 C 6.160721 3.808203 8.399196 4.614009 6.992370 25 C 7.908227 5.716418 10.290302 6.511448 8.962651 26 C 7.627309 5.142181 9.939212 6.105622 8.518021 27 C 6.462523 5.538345 8.613794 5.544096 7.647733 28 C 7.243246 7.099588 9.181963 6.827199 8.521306 29 C 7.408068 6.774617 9.446830 6.681310 8.626721 30 C 4.901401 4.868366 7.053113 4.503887 6.245059 31 C 8.552652 7.348585 10.592692 7.494753 9.633531 32 H 2.155763 4.800033 2.630543 3.315121 2.616423 33 H 2.675555 2.165683 5.409062 2.663848 4.022462 34 H 4.623465 6.863353 2.154303 5.290479 3.315641 35 H 3.897735 6.370863 2.170254 5.224230 2.881983 36 H 9.566948 7.506440 11.977004 8.267844 10.711258 37 H 8.655195 6.163354 10.650203 7.057391 9.249780 38 H 4.524262 3.501299 6.843406 3.475655 5.711008 39 H 5.543988 2.678035 8.013652 4.100518 6.437087 40 H 5.702455 3.203868 8.395076 4.410624 6.913997 41 H 8.032598 6.325224 9.965116 6.642509 8.836471 42 H 6.179708 3.890581 8.160033 4.580232 6.766358 43 H 7.534891 5.363031 10.086108 6.244896 8.738597 44 H 7.911303 5.219815 10.351210 6.420149 8.853960 45 H 3.929546 4.294451 6.130417 3.766607 5.331955 46 H 9.442598 8.072696 11.445635 8.294970 10.460643 6 7 8 9 10 6 O 0.000000 7 O 4.337626 0.000000 8 O 2.510998 3.985531 0.000000 9 O 7.477753 4.471818 6.658038 0.000000 10 O 6.812838 4.091543 6.862815 2.480787 0.000000 11 O 5.584036 9.251699 7.550912 12.903744 11.765128 12 O 4.867788 8.844312 7.108020 11.774038 10.529162 13 O 2.694595 5.989496 5.127297 9.434273 8.167510 14 O 4.419339 2.643495 2.724318 4.216606 5.008541 15 O 2.615163 5.044903 2.638642 6.509586 6.355374 16 O 6.717776 2.682178 6.174379 2.629461 2.636291 17 O 7.180527 7.099504 7.992661 11.518246 10.581595 18 N 4.406805 6.814977 6.411486 10.840467 9.550099 19 N 3.154606 4.504159 4.553410 8.765572 7.785852 20 N 5.243048 4.870495 5.841649 9.330704 8.545918 21 N 6.314356 7.826603 7.932356 12.128147 10.854882 22 C 1.443432 5.770862 3.353325 8.801430 8.124246 23 C 3.918402 7.085153 6.194325 10.759104 9.451332 24 C 2.418532 6.466912 4.760227 9.519071 8.464810 25 C 4.184350 7.909436 6.213026 11.514362 10.437498 26 C 3.783034 7.906011 5.884078 11.044178 10.007549 27 C 4.113043 5.805004 5.755710 10.045170 8.901497 28 C 5.975742 6.183297 6.913020 10.630728 9.666791 29 C 5.424285 6.541565 6.819569 10.913172 9.776707 30 C 3.981779 3.988653 4.705445 8.442430 7.650759 31 C 5.787001 7.922262 7.689988 12.052806 10.699279 32 H 5.308983 0.995273 4.873459 3.975781 3.670271 33 H 3.346529 3.699489 0.989494 5.978170 6.487280 34 H 7.488132 4.485845 7.621603 3.019668 0.972602 35 H 7.624243 4.537327 6.490287 0.973688 3.370956 36 H 5.974715 9.399500 7.795476 13.254580 12.155606 37 H 5.033767 9.071558 7.194678 11.676920 10.472396 38 H 2.198730 4.167088 3.899164 8.187129 7.205277 39 H 2.091990 6.299771 3.438233 8.855256 8.336151 40 H 2.051741 6.081605 3.403542 9.405633 8.860785 41 H 4.760865 7.807034 7.145044 11.322216 9.829033 42 H 2.780221 6.608811 5.117143 9.226301 8.060446 43 H 3.892021 7.534059 5.592307 11.277970 10.400196 44 H 4.054473 8.339471 5.803658 11.351523 10.520947 45 H 3.752306 3.008886 4.025546 7.464537 6.868539 46 H 6.476455 8.876767 8.505750 12.900897 11.460575 11 12 13 14 15 11 O 0.000000 12 O 2.702882 0.000000 13 O 3.605646 3.075079 0.000000 14 O 9.858955 9.255286 6.884589 0.000000 15 O 7.605226 6.233071 4.936954 3.945301 0.000000 16 O 11.761757 11.079784 8.326973 3.885836 6.723376 17 O 7.257563 8.861199 6.440029 8.827277 9.658329 18 N 3.213196 4.302369 2.334485 8.102455 6.951202 19 N 5.175349 5.734543 2.839269 5.851217 5.693794 20 N 6.938421 7.980863 5.174895 6.528806 7.566132 21 N 4.582583 6.334203 4.563994 9.392094 8.925407 22 C 4.537281 3.757866 2.438970 5.667863 3.121439 23 C 2.482008 2.876838 1.417861 8.082435 6.234662 24 C 3.652300 2.455416 1.444433 6.818215 4.146176 25 C 1.402725 2.380179 2.348886 8.474791 6.281207 26 C 2.448743 1.413687 2.390024 8.176671 5.370288 27 C 4.362772 5.381365 2.842971 7.214550 6.722788 28 C 6.411584 7.813626 5.277032 7.862763 8.472533 29 C 5.046365 6.488721 4.175997 8.118931 8.025156 30 C 6.417062 7.106323 4.193745 5.531231 6.292600 31 C 3.453593 5.097127 3.664713 9.344487 8.340897 32 H 10.175260 9.747974 6.874149 3.090750 5.846088 33 H 8.519448 8.047873 5.976969 1.898724 3.040484 34 H 12.251807 11.096411 8.651692 5.725769 7.239210 35 H 13.126428 12.114560 9.746021 3.894775 6.619918 36 H 0.970083 3.657881 4.070908 10.085301 8.147911 37 H 3.608418 0.969666 3.621707 9.304164 5.989379 38 H 5.123465 5.221207 2.253828 5.303637 4.738040 39 H 5.146866 4.003626 3.366015 5.788414 2.630924 40 H 4.216789 4.091097 2.838651 5.928975 3.864689 41 H 2.623891 2.701970 2.083841 8.929928 6.916006 42 H 4.429540 2.566656 2.053899 6.934271 3.926684 43 H 2.077726 3.317397 2.698629 7.952686 6.065283 44 H 2.889858 2.087264 3.309469 8.277527 5.305063 45 H 7.151562 7.563045 4.609858 4.506193 5.754264 46 H 3.140122 4.890915 4.113385 10.256637 8.946157 16 17 18 19 20 16 O 0.000000 17 O 9.235593 0.000000 18 N 9.257738 4.605005 0.000000 19 N 7.064747 4.076061 2.491241 0.000000 20 N 7.176397 2.306435 4.098939 2.381769 0.000000 21 N 10.188402 3.060864 2.255738 3.568725 3.769190 22 C 8.155873 7.613660 4.222110 3.732771 5.953023 23 C 9.488027 6.027035 1.453144 3.198898 5.258042 24 C 8.771356 7.612092 3.527043 3.857432 6.224161 25 C 10.416789 6.762976 2.522436 4.040271 6.041318 26 C 10.282017 8.021416 3.691253 4.739537 6.982257 27 C 8.291050 3.607220 1.374356 1.369596 2.741158 28 C 8.466067 1.217833 3.610414 2.859405 1.430626 29 C 8.937419 2.386706 2.218507 2.414742 2.426454 30 C 6.490355 3.470617 3.659762 1.379649 1.287736 31 C 10.318074 4.271625 1.396033 3.546488 4.500645 32 H 1.806688 7.574625 7.630789 5.339218 5.436428 33 H 5.619424 8.423573 7.222281 5.188076 6.204793 34 H 2.727629 10.644642 9.876802 8.138367 8.715034 35 H 2.833091 11.560326 11.090185 8.906158 9.349449 36 H 11.962524 6.675725 3.115039 5.112533 6.598013 37 H 11.197292 9.694765 5.156431 6.360354 8.673830 38 H 6.725842 5.087309 2.806316 1.014285 3.284728 39 H 8.529311 8.678238 5.261866 4.796805 6.970981 40 H 8.606598 7.132597 4.039851 3.561916 5.591998 41 H 10.076403 6.608794 2.074288 4.084939 6.041911 42 H 8.691031 8.439187 4.323238 4.598181 6.977651 43 H 10.133072 6.306916 2.655541 3.642778 5.496580 44 H 10.737713 8.630749 4.544008 5.364628 7.541346 45 H 5.554529 4.363873 4.543241 2.073729 2.060303 46 H 11.240354 5.191997 2.157852 4.539895 5.579254 21 22 23 24 25 21 N 0.000000 22 C 6.275774 0.000000 23 C 3.636639 3.407113 0.000000 24 C 5.758674 1.527542 2.347407 0.000000 25 C 4.388483 3.198883 1.542999 2.374766 0.000000 26 C 5.782068 2.555831 2.368738 1.547290 1.536077 27 C 2.264297 4.306201 2.561628 4.040982 3.493506 28 C 2.582997 6.427538 4.980208 6.438132 5.763868 29 C 1.383201 5.631438 3.644851 5.381898 4.474151 30 C 4.073530 4.793161 4.550551 5.147968 5.337993 31 C 1.304942 5.547299 2.527823 4.802373 3.313324 32 H 8.514460 6.747251 7.955463 7.398527 8.845917 33 H 8.641776 4.306742 7.079874 5.674286 7.174741 34 H 11.037858 8.816024 9.873748 9.076141 10.952989 35 H 12.324223 8.944200 11.052823 9.792900 11.727942 36 H 4.034858 5.031022 2.833326 4.309538 1.936351 37 H 7.250600 3.910867 3.708145 2.728935 3.233334 38 H 4.355121 2.906285 3.036192 3.103502 3.838502 39 H 7.337822 1.094740 4.322389 2.157421 3.922176 40 H 5.888036 1.095023 3.442358 2.185458 2.948257 41 H 3.962841 4.237939 1.096650 2.927693 2.166347 42 H 6.576951 2.156642 3.085494 1.095279 3.289824 43 H 4.304789 2.956949 2.153854 2.684922 1.100325 44 H 6.528399 2.643715 3.347812 2.214258 2.196802 45 H 5.156437 4.803776 5.229819 5.386706 5.963362 46 H 2.131958 6.063019 2.795304 5.126648 3.400208 26 27 28 29 30 26 C 0.000000 27 C 4.544255 0.000000 28 C 6.936287 2.471144 0.000000 29 C 5.718915 1.384650 1.466062 0.000000 30 C 6.067692 2.324589 2.374038 2.707894 0.000000 31 C 4.680204 2.194318 3.576605 2.135942 4.443829 32 H 8.853128 6.593198 6.754659 7.227717 4.709108 33 H 6.850571 6.463859 7.394478 7.456960 5.127497 34 H 10.610362 9.198727 9.800982 9.976410 7.925252 35 H 11.292726 10.227225 10.700745 11.062562 8.493778 36 H 3.259502 4.163698 5.936595 4.610304 6.239700 37 H 1.952764 6.155596 8.611828 7.329270 7.716711 38 H 4.214045 2.092784 3.871117 3.336934 2.102535 39 H 2.940636 5.399710 7.496983 6.719351 5.790188 40 H 2.711605 4.040435 5.998765 5.246549 4.545209 41 H 2.762673 3.333176 5.638702 4.242085 5.406093 42 H 2.196438 4.857483 7.253256 6.211822 5.850260 43 H 2.153504 3.243711 5.311613 4.180777 4.814370 44 H 1.099413 5.274879 7.559587 6.419666 6.613597 45 H 6.477236 3.283844 3.367488 3.796455 1.090190 46 H 4.738314 3.222655 4.604981 3.193590 5.508318 31 32 33 34 35 31 C 0.000000 32 H 8.679943 0.000000 33 H 8.484639 4.468840 0.000000 34 H 10.949741 3.919899 7.251536 0.000000 35 H 12.301741 4.049790 5.708802 3.880980 0.000000 36 H 3.057195 10.310664 8.745020 12.607745 13.438330 37 H 6.026309 9.965703 8.107893 11.085935 12.035634 38 H 4.078560 5.072168 4.587959 7.645564 8.362752 39 H 6.564476 7.255396 4.344317 9.104390 8.979953 40 H 5.259332 7.076155 4.390964 9.528735 9.461468 41 H 2.724842 8.629394 8.016940 10.205949 11.690903 42 H 5.580826 7.488151 5.955907 8.691879 9.581455 43 H 3.481997 8.491607 6.550632 10.936873 11.404217 44 H 5.495771 9.311984 6.780690 11.186934 11.533050 45 H 5.456567 3.751146 4.290292 7.184512 7.464348 46 H 1.082606 9.640147 9.341864 11.713635 13.187407 36 37 38 39 40 36 H 0.000000 37 H 4.569798 0.000000 38 H 5.243214 5.732823 0.000000 39 H 5.727673 3.906006 3.940072 0.000000 40 H 4.547023 4.398729 2.961461 1.783841 0.000000 41 H 3.082602 3.544904 3.928973 5.047930 4.411817 42 H 5.182677 2.510535 3.750349 2.405009 3.073175 43 H 2.212522 4.060314 3.524984 3.733708 2.355186 44 H 3.634012 2.305158 4.822742 2.708295 2.616740 45 H 7.058100 8.068698 2.362203 5.690081 4.651698 46 H 2.760602 5.843662 4.959765 7.007530 5.816688 41 42 43 44 45 41 H 0.000000 42 H 3.372713 0.000000 43 H 3.048948 3.747461 0.000000 44 H 3.823220 2.805804 2.432523 0.000000 45 H 6.107275 5.986612 5.408790 6.945765 0.000000 46 H 2.629600 5.832950 3.807977 5.564667 6.502403 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.255506 0.034450 -0.618177 2 15 0 1.146487 -1.921745 -1.039190 3 15 0 5.541863 0.596785 1.072974 4 8 0 2.007930 -0.845381 -0.124150 5 8 0 4.412908 -0.399602 0.466186 6 8 0 -0.312526 -1.482173 -0.522667 7 8 0 2.822130 1.500086 -0.214344 8 8 0 1.206872 -1.324741 -2.515593 9 8 0 6.934514 -0.041724 0.627248 10 8 0 5.483968 0.229656 2.621383 11 8 0 -5.853534 -1.694305 0.135891 12 8 0 -4.296338 -3.484090 1.431031 13 8 0 -2.433191 -1.062185 1.085821 14 8 0 3.657099 -0.242703 -2.018111 15 8 0 1.510141 -3.332152 -0.830138 16 8 0 5.294943 2.013039 0.689067 17 8 0 -3.306128 5.039488 -0.780068 18 7 0 -3.875654 0.750364 0.796358 19 7 0 -1.679342 1.344604 -0.218224 20 7 0 -1.508136 3.604858 -0.949499 21 7 0 -4.864864 2.761773 0.543277 22 6 0 -1.449493 -2.344224 -0.741003 23 6 0 -3.796606 -0.673133 1.077495 24 6 0 -2.290084 -2.389221 0.533660 25 6 0 -4.460818 -1.576303 0.017330 26 6 0 -3.727333 -2.900978 0.275728 27 6 0 -2.968994 1.578514 0.179116 28 6 0 -2.853343 3.926157 -0.583608 29 6 0 -3.582216 2.810720 0.027852 30 6 0 -1.018632 2.429507 -0.756626 31 6 0 -5.008086 1.543706 0.989007 32 1 0 3.605753 2.054074 0.049477 33 1 0 2.129492 -1.078594 -2.774984 34 1 0 5.705037 0.991166 3.184575 35 1 0 7.140453 0.110890 -0.312095 36 1 0 -6.257553 -0.929333 -0.303025 37 1 0 -3.878174 -4.346114 1.580380 38 1 0 -1.210179 0.464492 -0.033661 39 1 0 -1.115405 -3.354891 -0.996724 40 1 0 -2.010666 -1.928221 -1.584272 41 1 0 -4.268432 -0.854294 2.050738 42 1 0 -1.780046 -2.999039 1.287064 43 1 0 -4.168083 -1.205168 -0.976290 44 1 0 -3.783886 -3.575937 -0.590263 45 1 0 0.016552 2.221373 -1.027898 46 1 0 -5.883418 1.141869 1.483331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1816884 0.0658589 0.0541549 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4074.1472369874 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50140199 A.U. after 11 cycles Convg = 0.7567D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002908930 RMS 0.000328887 Step number 39 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 1.41D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00128 0.00331 0.00522 0.00594 0.00757 Eigenvalues --- 0.01092 0.01197 0.01381 0.01402 0.01829 Eigenvalues --- 0.02157 0.02193 0.02305 0.02390 0.02471 Eigenvalues --- 0.02627 0.02695 0.02853 0.02984 0.03292 Eigenvalues --- 0.03599 0.03739 0.04362 0.04488 0.05079 Eigenvalues --- 0.05295 0.05346 0.05384 0.05491 0.05528 Eigenvalues --- 0.05601 0.05710 0.05754 0.05955 0.06051 Eigenvalues --- 0.06485 0.07146 0.07316 0.07555 0.08171 Eigenvalues --- 0.09292 0.09823 0.11738 0.12767 0.13601 Eigenvalues --- 0.13783 0.13978 0.14548 0.14901 0.15205 Eigenvalues --- 0.15354 0.15732 0.15912 0.15930 0.15982 Eigenvalues --- 0.16004 0.16022 0.16047 0.16195 0.16310 Eigenvalues --- 0.16806 0.17022 0.17249 0.17594 0.17984 Eigenvalues --- 0.20095 0.20218 0.21478 0.21605 0.22007 Eigenvalues --- 0.22285 0.22633 0.23044 0.23752 0.24017 Eigenvalues --- 0.24422 0.24661 0.24954 0.25003 0.25100 Eigenvalues --- 0.25419 0.26576 0.27316 0.27706 0.28766 Eigenvalues --- 0.33908 0.34042 0.34224 0.34248 0.34262 Eigenvalues --- 0.34377 0.35664 0.38220 0.39119 0.39848 Eigenvalues --- 0.41220 0.41671 0.42565 0.44116 0.45705 Eigenvalues --- 0.46399 0.49678 0.50208 0.51095 0.51490 Eigenvalues --- 0.51628 0.52837 0.54569 0.55916 0.56749 Eigenvalues --- 0.59001 0.60174 0.61354 0.63303 0.65153 Eigenvalues --- 0.67083 0.74645 0.76978 0.77823 0.79116 Eigenvalues --- 0.83043 0.86862 0.93355 0.94040 0.95491 Eigenvalues --- 0.96074 0.98857 0.99770 1.00015 1.00780 Eigenvalues --- 1.01867 1.153441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.077 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.37301 -0.15623 -0.19342 -0.45537 0.21193 DIIS coeff's: -0.01704 0.35834 -0.27741 -0.25092 0.29255 DIIS coeff's: 0.00544 0.24878 -0.20884 -0.11559 -0.01132 DIIS coeff's: 0.03269 0.03328 0.17536 0.11423 -0.34702 DIIS coeff's: 0.14790 0.03961 Cosine: 0.207 > 0.000 Length: 1.396 GDIIS step was calculated using 22 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.01374971 RMS(Int)= 0.00009517 Iteration 2 RMS(Cart)= 0.00014729 RMS(Int)= 0.00004718 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03218 0.00007 0.00244 -0.00025 0.00219 3.03437 R2 3.10733 -0.00239 -0.00273 -0.00060 -0.00333 3.10401 R3 2.98731 0.00081 0.00088 0.00032 0.00119 2.98851 R4 2.80158 -0.00009 -0.00064 0.00042 -0.00022 2.80136 R5 3.12688 0.00064 0.00049 0.00151 0.00200 3.12888 R6 3.04049 -0.00111 -0.00348 -0.00037 -0.00385 3.03663 R7 3.01163 0.00091 0.00284 0.00080 0.00364 3.01527 R8 2.78066 0.00003 -0.00021 0.00020 -0.00001 2.78064 R9 3.06783 0.00058 -0.00112 0.00107 -0.00005 3.06778 R10 3.01519 -0.00016 -0.00017 0.00043 0.00026 3.01545 R11 3.00918 -0.00069 -0.00084 0.00001 -0.00082 3.00836 R12 2.81190 0.00003 0.00033 -0.00004 0.00029 2.81219 R13 2.72769 0.00059 0.00161 0.00057 0.00218 2.72987 R14 1.88079 -0.00016 0.00125 -0.00072 0.00053 1.88132 R15 1.86987 -0.00083 -0.00127 0.00032 -0.00095 1.86893 R16 1.84000 -0.00008 -0.00032 0.00020 -0.00012 1.83988 R17 1.83795 -0.00002 -0.00031 0.00017 -0.00014 1.83781 R18 2.65077 0.00008 -0.00073 0.00066 -0.00007 2.65070 R19 1.83319 0.00001 -0.00015 0.00009 -0.00006 1.83313 R20 2.67148 -0.00005 -0.00060 -0.00010 -0.00071 2.67077 R21 1.83240 -0.00000 -0.00007 0.00007 0.00000 1.83240 R22 2.67937 0.00001 -0.00046 0.00009 -0.00034 2.67903 R23 2.72958 -0.00018 -0.00038 -0.00010 -0.00053 2.72905 R24 2.30137 0.00013 -0.00004 0.00015 0.00012 2.30149 R25 2.74604 -0.00040 -0.00031 0.00018 -0.00013 2.74591 R26 2.59716 -0.00003 0.00081 -0.00029 0.00051 2.59766 R27 2.63812 -0.00012 0.00014 -0.00018 -0.00005 2.63807 R28 2.58816 -0.00004 0.00020 -0.00013 0.00005 2.58821 R29 2.60716 -0.00030 0.00015 -0.00022 -0.00009 2.60707 R30 1.91672 0.00012 -0.00010 0.00016 0.00006 1.91678 R31 2.70349 0.00010 -0.00069 0.00030 -0.00037 2.70312 R32 2.43347 0.00027 -0.00014 0.00026 0.00012 2.43359 R33 2.61387 0.00003 -0.00006 0.00002 -0.00003 2.61384 R34 2.46598 0.00009 -0.00015 0.00008 -0.00007 2.46592 R35 2.88664 0.00016 -0.00072 0.00058 -0.00014 2.88650 R36 2.06876 -0.00005 -0.00018 -0.00006 -0.00024 2.06852 R37 2.06929 -0.00003 0.00003 -0.00032 -0.00029 2.06900 R38 2.91585 0.00001 0.00028 0.00030 0.00065 2.91650 R39 2.07237 0.00001 0.00019 -0.00015 0.00004 2.07241 R40 2.92395 -0.00008 0.00077 -0.00080 -0.00010 2.92386 R41 2.06978 0.00002 -0.00027 0.00017 -0.00010 2.06968 R42 2.90276 0.00000 0.00077 -0.00072 0.00005 2.90282 R43 2.07931 -0.00001 0.00023 -0.00018 0.00005 2.07936 R44 2.07759 0.00005 -0.00019 0.00032 0.00013 2.07772 R45 2.61661 -0.00008 0.00005 -0.00001 0.00005 2.61666 R46 2.77046 -0.00004 -0.00014 0.00003 -0.00009 2.77036 R47 2.06016 -0.00008 0.00023 -0.00012 0.00011 2.06027 R48 2.04583 0.00002 -0.00009 0.00009 -0.00000 2.04583 A1 1.77164 0.00024 -0.00213 0.00153 -0.00056 1.77108 A2 1.78910 -0.00032 0.00039 -0.00146 -0.00104 1.78806 A3 1.98105 -0.00031 -0.00030 0.00050 0.00021 1.98126 A4 1.84340 -0.00003 -0.00015 -0.00055 -0.00066 1.84273 A5 1.96351 -0.00011 0.00303 -0.00090 0.00211 1.96562 A6 2.08152 0.00050 -0.00128 0.00093 -0.00035 2.08117 A7 1.68791 0.00068 0.00060 0.00021 0.00081 1.68872 A8 1.82234 -0.00111 -0.00150 0.00038 -0.00115 1.82119 A9 2.00015 0.00002 0.00049 -0.00010 0.00041 2.00056 A10 1.80228 -0.00043 -0.00081 -0.00030 -0.00113 1.80115 A11 2.02680 0.00014 0.00099 0.00022 0.00122 2.02802 A12 2.07295 0.00059 0.00009 -0.00031 -0.00023 2.07273 A13 1.83066 0.00004 -0.00012 0.00040 0.00029 1.83095 A14 1.76875 0.00001 0.00049 -0.00034 0.00013 1.76888 A15 1.95232 -0.00003 -0.00069 0.00037 -0.00032 1.95200 A16 1.78350 -0.00013 0.00095 -0.00079 0.00014 1.78364 A17 2.04165 -0.00009 -0.00101 0.00050 -0.00049 2.04116 A18 2.05362 0.00020 0.00058 -0.00023 0.00036 2.05397 A19 2.20336 -0.00291 -0.00397 -0.00110 -0.00507 2.19829 A20 2.18212 0.00014 -0.00338 -0.00178 -0.00516 2.17697 A21 2.09735 0.00004 0.00175 -0.00048 0.00127 2.09862 A22 1.94758 0.00003 0.00202 -0.00524 -0.00321 1.94436 A23 1.95128 -0.00000 0.00015 -0.00226 -0.00211 1.94917 A24 1.97293 -0.00008 -0.00037 -0.00057 -0.00094 1.97199 A25 1.95442 -0.00001 0.00039 -0.00018 0.00021 1.95463 A26 1.88486 -0.00002 0.00057 -0.00017 0.00039 1.88526 A27 1.89545 0.00002 0.00049 -0.00020 0.00030 1.89575 A28 1.92316 -0.00005 0.00156 -0.00084 0.00030 1.92346 A29 2.26696 -0.00021 0.00033 -0.00024 0.00020 2.26716 A30 2.18232 0.00018 -0.00024 -0.00019 -0.00032 2.18200 A31 1.82831 0.00004 -0.00049 0.00048 0.00004 1.82835 A32 2.01513 0.00003 -0.00025 0.00033 0.00013 2.01526 A33 2.13053 0.00003 0.00130 0.00026 0.00163 2.13216 A34 2.13156 -0.00007 -0.00107 -0.00052 -0.00152 2.13004 A35 2.12247 -0.00010 0.00024 -0.00034 -0.00006 2.12240 A36 1.83598 -0.00002 -0.00026 0.00024 -0.00001 1.83597 A37 1.90162 0.00023 -0.00291 0.00186 -0.00105 1.90057 A38 1.92443 -0.00006 0.00037 -0.00060 -0.00025 1.92418 A39 1.86844 -0.00014 -0.00043 -0.00145 -0.00185 1.86659 A40 1.91310 -0.00002 0.00320 -0.00058 0.00262 1.91572 A41 1.95173 -0.00006 -0.00058 0.00025 -0.00034 1.95139 A42 1.90417 0.00005 0.00025 0.00049 0.00075 1.90492 A43 1.89889 -0.00025 0.00012 -0.00004 0.00013 1.89902 A44 1.83109 -0.00002 0.00136 -0.00025 0.00101 1.83210 A45 1.94248 0.00018 -0.00043 0.00055 0.00013 1.94260 A46 2.00099 0.00022 -0.00107 -0.00020 -0.00121 1.99978 A47 1.88611 -0.00000 0.00085 -0.00065 0.00018 1.88629 A48 1.90484 -0.00012 -0.00087 0.00065 -0.00021 1.90463 A49 1.92457 0.00001 -0.00153 0.00007 -0.00138 1.92320 A50 1.84997 0.00010 0.00010 0.00008 -0.00005 1.84992 A51 1.86994 -0.00003 0.00069 -0.00033 0.00043 1.87038 A52 1.96253 -0.00012 0.00046 0.00014 0.00070 1.96323 A53 1.91149 0.00005 0.00051 -0.00025 0.00019 1.91168 A54 1.94236 -0.00001 -0.00024 0.00026 0.00006 1.94241 A55 2.00266 -0.00005 -0.00070 -0.00008 -0.00072 2.00194 A56 1.96853 0.00006 0.00012 0.00025 0.00042 1.96896 A57 1.94856 -0.00001 -0.00024 0.00003 -0.00023 1.94833 A58 1.75549 -0.00004 0.00147 -0.00088 0.00048 1.75597 A59 1.88441 0.00003 0.00037 0.00004 0.00041 1.88481 A60 1.89204 0.00001 -0.00090 0.00062 -0.00027 1.89177 A61 1.95419 0.00003 0.00002 0.00001 0.00006 1.95425 A62 1.87653 0.00008 0.00093 -0.00027 0.00072 1.87725 A63 1.94957 -0.00001 0.00043 0.00014 0.00053 1.95010 A64 1.75825 -0.00007 0.00001 -0.00081 -0.00102 1.75723 A65 1.96291 -0.00002 -0.00074 0.00040 -0.00026 1.96265 A66 1.95236 -0.00001 -0.00064 0.00042 -0.00013 1.95222 A67 2.27651 -0.00009 0.00029 0.00028 0.00058 2.27709 A68 1.86830 0.00002 -0.00007 -0.00018 -0.00028 1.86802 A69 2.13804 0.00007 -0.00025 -0.00004 -0.00028 2.13776 A70 2.11023 0.00004 0.00028 -0.00008 0.00019 2.11042 A71 2.18706 -0.00005 0.00003 -0.00024 -0.00022 2.18684 A72 1.98589 0.00001 -0.00033 0.00032 0.00004 1.98593 A73 1.91610 -0.00001 0.00026 -0.00008 0.00019 1.91628 A74 2.26968 0.00004 -0.00051 0.00030 -0.00021 2.26947 A75 2.09723 -0.00003 0.00030 -0.00021 0.00012 2.09736 A76 2.20699 0.00002 0.00010 -0.00008 0.00003 2.20702 A77 1.98418 0.00001 0.00019 -0.00031 -0.00012 1.98406 A78 2.09201 -0.00003 -0.00029 0.00038 0.00009 2.09210 A79 1.97609 -0.00002 0.00054 -0.00046 0.00005 1.97613 A80 2.10360 0.00002 -0.00089 0.00064 -0.00025 2.10335 A81 2.20330 0.00001 0.00036 -0.00014 0.00023 2.20353 D1 -2.16350 -0.00025 -0.01192 0.00699 -0.00497 -2.16847 D2 2.21618 -0.00020 -0.01137 0.00754 -0.00379 2.21239 D3 -0.05236 -0.00039 -0.00982 0.00713 -0.00269 -0.05505 D4 -2.51007 -0.00043 -0.00627 -0.00891 -0.01517 -2.52524 D5 -0.64880 -0.00069 -0.00660 -0.01011 -0.01669 -0.66549 D6 1.64973 -0.00014 -0.00611 -0.00999 -0.01612 1.63361 D7 2.55512 0.00025 0.00548 0.01032 0.01577 2.57089 D8 0.70657 0.00012 0.00754 0.00935 0.01695 0.72352 D9 -1.52299 -0.00010 0.00457 0.01038 0.01491 -1.50808 D10 -2.38965 -0.00005 0.00368 -0.00469 -0.00100 -2.39065 D11 -0.54677 -0.00052 0.00270 -0.00487 -0.00216 -0.54893 D12 1.75048 -0.00065 0.00192 -0.00504 -0.00312 1.74736 D13 -2.85457 -0.00083 -0.00034 -0.00225 -0.00254 -2.85711 D14 1.56859 0.00022 0.00131 -0.00264 -0.00135 1.56724 D15 -0.73157 -0.00030 0.00119 -0.00213 -0.00098 -0.73255 D16 0.84820 -0.00058 0.01227 -0.00002 0.01225 0.86045 D17 2.60459 -0.00030 0.01222 0.00022 0.01244 2.61703 D18 -1.40602 -0.00005 0.01291 0.00001 0.01291 -1.39311 D19 -2.08363 -0.00012 -0.00484 0.00221 -0.00261 -2.08624 D20 2.34900 0.00000 -0.00591 0.00306 -0.00288 2.34612 D21 0.14631 -0.00023 -0.00661 0.00337 -0.00323 0.14308 D22 1.32330 0.00005 0.01430 0.00393 0.01821 1.34150 D23 -3.12026 0.00003 0.01505 0.00342 0.01849 -3.10177 D24 -0.85115 0.00012 0.01592 0.00279 0.01872 -0.83243 D25 -2.60504 0.00005 0.00978 0.00333 0.01309 -2.59195 D26 1.79065 0.00004 0.00947 0.00322 0.01270 1.80336 D27 -0.47103 0.00013 0.00957 0.00340 0.01299 -0.45804 D28 2.38681 -0.00018 -0.00170 -0.00785 -0.00958 2.37723 D29 0.28651 -0.00026 -0.00405 -0.00793 -0.01198 0.27453 D30 -1.78278 -0.00021 -0.00434 -0.00734 -0.01165 -1.79444 D31 1.45392 0.00001 0.00273 0.00072 0.00348 1.45739 D32 -2.83277 -0.00003 0.00424 -0.00031 0.00390 -2.82887 D33 -0.69725 0.00001 0.00297 0.00071 0.00368 -0.69358 D34 -1.28055 -0.00001 0.00023 0.00104 0.00117 -1.27938 D35 3.08701 0.00002 -0.00028 0.00214 0.00196 3.08897 D36 0.93878 -0.00002 -0.00040 0.00170 0.00130 0.94007 D37 -2.51595 -0.00019 0.00924 0.00051 0.00976 -2.50619 D38 -0.36690 -0.00007 0.00886 0.00010 0.00898 -0.35792 D39 1.69089 -0.00013 0.00839 0.00101 0.00938 1.70028 D40 2.03809 -0.00008 -0.00768 -0.00192 -0.00960 2.02850 D41 -0.09043 0.00000 -0.00740 -0.00218 -0.00963 -0.10006 D42 -2.16605 -0.00003 -0.00754 -0.00237 -0.00988 -2.17593 D43 0.38562 -0.00009 -0.00012 0.00318 0.00302 0.38864 D44 -1.65789 -0.00003 -0.00128 0.00364 0.00240 -1.65549 D45 2.49694 -0.00003 -0.00008 0.00342 0.00335 2.50029 D46 -2.88718 -0.00005 -0.00179 0.00384 0.00202 -2.88516 D47 1.35249 0.00001 -0.00294 0.00431 0.00140 1.35389 D48 -0.77586 0.00002 -0.00174 0.00409 0.00235 -0.77351 D49 -0.14006 -0.00003 -0.00245 0.00164 -0.00080 -0.14086 D50 3.02948 0.00002 -0.00059 -0.00128 -0.00186 3.02762 D51 3.11253 -0.00008 -0.00104 0.00111 0.00007 3.11261 D52 -0.00111 -0.00003 0.00082 -0.00181 -0.00099 -0.00209 D53 -3.03445 0.00004 0.00132 0.00101 0.00234 -3.03212 D54 0.12722 -0.00002 0.00135 -0.00079 0.00057 0.12779 D55 0.00314 0.00006 0.00006 0.00150 0.00156 0.00470 D56 -3.11837 -0.00000 0.00009 -0.00030 -0.00020 -3.11858 D57 -3.08757 0.00003 -0.00247 -0.00263 -0.00509 -3.09266 D58 0.02233 -0.00002 -0.00458 0.00068 -0.00389 0.01845 D59 -0.06082 -0.00007 -0.00095 -0.00195 -0.00287 -0.06369 D60 3.04909 -0.00012 -0.00306 0.00136 -0.00167 3.04742 D61 -0.03667 -0.00001 0.00276 -0.00029 0.00248 -0.03419 D62 3.10327 -0.00005 0.00302 -0.00106 0.00195 3.10522 D63 -3.06334 0.00008 0.00102 -0.00103 0.00003 -3.06331 D64 0.07659 0.00004 0.00128 -0.00180 -0.00049 0.07610 D65 -3.13291 -0.00002 0.00402 0.00014 0.00414 -3.12877 D66 0.01083 0.00007 0.00340 0.00055 0.00393 0.01477 D67 0.01970 -0.00001 -0.00242 -0.00035 -0.00277 0.01693 D68 -3.12015 0.00003 -0.00269 0.00047 -0.00221 -3.12236 D69 0.00292 0.00003 0.00142 -0.00068 0.00074 0.00366 D70 -3.11804 -0.00001 -0.00516 -0.00132 -0.00649 -3.12453 D71 -0.00375 -0.00006 -0.00091 -0.00052 -0.00143 -0.00518 D72 3.11640 0.00001 -0.00097 0.00141 0.00045 3.11685 D73 0.76339 -0.00010 0.00320 0.00042 0.00369 0.76708 D74 2.82391 -0.00005 0.00258 0.00067 0.00315 2.82707 D75 -1.29019 -0.00011 0.00296 0.00093 0.00386 -1.28633 D76 2.87065 -0.00005 0.00375 0.00048 0.00433 2.87498 D77 -1.35201 0.00000 0.00314 0.00073 0.00380 -1.34821 D78 0.81707 -0.00005 0.00352 0.00098 0.00451 0.82158 D79 -1.29848 -0.00004 0.00587 0.00088 0.00684 -1.29164 D80 0.76204 0.00001 0.00526 0.00112 0.00631 0.76835 D81 2.93112 -0.00004 0.00564 0.00138 0.00702 2.93814 D82 2.78844 0.00012 -0.00589 0.00180 -0.00411 2.78433 D83 0.67082 0.00009 -0.00665 0.00212 -0.00457 0.66626 D84 -1.30960 0.00009 -0.00642 0.00181 -0.00461 -1.31421 D85 -1.41288 -0.00008 -0.00541 0.00147 -0.00395 -1.41682 D86 2.75269 -0.00010 -0.00617 0.00179 -0.00441 2.74829 D87 0.77227 -0.00010 -0.00594 0.00148 -0.00445 0.76782 D88 0.70525 -0.00002 -0.00569 0.00098 -0.00470 0.70055 D89 -1.41236 -0.00004 -0.00645 0.00129 -0.00516 -1.41752 D90 2.89040 -0.00004 -0.00622 0.00098 -0.00521 2.88519 D91 -1.48499 -0.00001 0.00161 0.00420 0.00584 -1.47915 D92 0.50481 0.00006 0.00269 0.00347 0.00615 0.51095 D93 2.58606 0.00000 0.00162 0.00368 0.00528 2.59134 D94 2.69413 -0.00001 0.00316 0.00398 0.00716 2.70129 D95 -1.59926 0.00005 0.00423 0.00325 0.00747 -1.59179 D96 0.48200 -0.00000 0.00316 0.00345 0.00660 0.48860 D97 0.54221 0.00002 0.00238 0.00399 0.00635 0.54856 D98 2.53201 0.00008 0.00345 0.00327 0.00666 2.53867 D99 -1.66993 0.00002 0.00238 0.00347 0.00580 -1.66413 D100 -0.78813 0.00002 0.00255 -0.00307 -0.00052 -0.78865 D101 -2.83593 -0.00001 0.00218 -0.00261 -0.00040 -2.83633 D102 1.35840 0.00005 0.00332 -0.00280 0.00054 1.35894 D103 1.35352 -0.00003 0.00269 -0.00359 -0.00088 1.35264 D104 -0.69428 -0.00006 0.00232 -0.00313 -0.00076 -0.69504 D105 -2.78314 0.00000 0.00346 -0.00332 0.00018 -2.78295 D106 -2.95506 -0.00001 0.00343 -0.00373 -0.00032 -2.95538 D107 1.28032 -0.00004 0.00306 -0.00327 -0.00020 1.28013 D108 -0.80854 0.00002 0.00420 -0.00346 0.00075 -0.80778 D109 -0.00107 -0.00000 -0.00142 0.00161 0.00020 -0.00087 D110 3.12226 0.00004 0.00439 0.00218 0.00659 3.12885 D111 -3.11743 0.00004 0.00026 -0.00103 -0.00078 -3.11821 D112 0.00589 0.00008 0.00607 -0.00046 0.00562 0.01151 D113 -0.04274 0.00004 0.00139 0.00097 0.00236 -0.04038 D114 3.12131 -0.00000 -0.00576 0.00027 -0.00551 3.11580 D115 3.09660 -0.00005 0.00204 0.00053 0.00257 3.09917 D116 -0.02254 -0.00010 -0.00512 -0.00016 -0.00529 -0.02783 Item Value Threshold Converged? Maximum Force 0.002909 0.002500 NO RMS Force 0.000329 0.001667 YES Maximum Displacement 0.093001 0.010000 NO RMS Displacement 0.013741 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.905446 0.000000 3 P 2.893417 5.488651 0.000000 4 O 1.605719 1.655730 4.002105 0.000000 5 O 1.642571 3.905465 1.623399 2.515117 0.000000 6 O 3.878017 1.606918 6.418136 2.439195 4.947119 7 O 1.581450 3.895838 3.139526 2.484764 2.567970 8 O 3.100646 1.595611 5.937632 2.568398 4.473052 9 O 3.882162 6.304008 1.595707 5.045773 2.552333 10 O 3.931827 6.080974 1.591955 4.563620 2.487350 11 O 9.301676 7.097786 11.665957 7.908107 10.348872 12 O 8.578592 6.174032 10.665641 7.005845 9.285944 13 O 6.040108 4.245783 8.153516 4.604437 6.901775 14 O 1.482416 3.170281 3.704939 2.583710 2.601690 15 O 3.795232 1.471453 5.945108 2.633787 4.326544 16 O 3.119132 5.969885 1.488146 4.434880 2.578290 17 O 8.236968 8.242251 10.058755 7.935270 9.504834 18 N 7.297368 5.963686 9.420534 6.152263 8.361560 19 N 5.109657 4.374838 7.366130 4.271407 6.357776 20 N 5.945141 6.105860 7.913010 5.710078 7.267226 21 N 8.631283 7.764764 10.633553 7.772882 9.783765 22 C 5.274220 2.647132 7.805364 3.820635 6.295337 23 C 7.285448 5.512888 9.429139 5.923570 8.230012 24 C 6.160704 3.803486 8.407522 4.612159 6.990447 25 C 7.907915 5.712053 10.295350 6.508377 8.958960 26 C 7.628243 5.139994 9.947412 6.105019 8.516809 27 C 6.450901 5.519297 8.606535 5.526910 7.631339 28 C 7.226549 7.075123 9.168558 6.806314 8.501391 29 C 7.393470 6.753807 9.435558 6.661971 8.607471 30 C 4.886043 4.842707 7.041935 4.483221 6.227210 31 C 8.542627 7.333975 10.587815 7.480185 9.618386 32 H 2.154353 4.798250 2.631486 3.318409 2.618593 33 H 2.674257 2.165634 5.399182 2.667914 4.022232 34 H 4.612026 6.869480 2.153995 5.290972 3.312516 35 H 3.903049 6.369912 2.169711 5.229042 2.890351 36 H 9.566351 7.501807 11.980802 8.264244 10.706924 37 H 8.653535 6.159762 10.659033 7.054451 9.246213 38 H 4.514130 3.480971 6.837739 3.458538 5.696120 39 H 5.543525 2.677417 8.022729 4.104575 6.442138 40 H 5.701789 3.207742 8.396583 4.411792 6.914408 41 H 8.032650 6.320884 9.974135 6.638218 8.831963 42 H 6.176569 3.881004 8.168985 4.575252 6.761991 43 H 7.535569 5.359604 10.089792 6.243340 8.736250 44 H 7.913556 5.220435 10.359493 6.422273 8.855223 45 H 3.913718 4.267042 6.119437 3.745779 5.315098 46 H 9.433935 8.060421 11.442889 8.282084 10.446844 6 7 8 9 10 6 O 0.000000 7 O 4.337877 0.000000 8 O 2.509784 3.975842 0.000000 9 O 7.475015 4.476441 6.648967 0.000000 10 O 6.824272 4.078737 6.863652 2.480694 0.000000 11 O 5.581824 9.253285 7.551053 12.900437 11.773546 12 O 4.867916 8.848284 7.108316 11.768977 10.547779 13 O 2.693772 5.996320 5.127622 9.432473 8.176443 14 O 4.416244 2.643672 2.717527 4.209985 5.002344 15 O 2.614385 5.043367 2.640142 6.501337 6.376730 16 O 6.723823 2.683172 6.154398 2.629309 2.636324 17 O 7.158088 7.083073 7.961104 11.509510 10.554457 18 N 4.394645 6.810287 6.399833 10.833485 9.543366 19 N 3.134341 4.496770 4.532369 8.756499 7.771871 20 N 5.220447 4.854879 5.809561 9.321261 8.520064 21 N 6.298007 7.814545 7.913538 12.118351 10.836361 22 C 1.444586 5.771597 3.352683 8.799845 8.142213 23 C 3.913560 7.087088 6.190603 10.755756 9.456241 24 C 2.418493 6.471526 4.758817 9.515756 8.482208 25 C 4.181949 7.911756 6.212486 11.511230 10.446589 26 C 3.784244 7.910576 5.885753 11.041004 10.024975 27 C 4.095356 5.796376 5.737446 10.036016 8.887258 28 C 5.953843 6.167736 6.883793 10.621026 9.641491 29 C 5.405358 6.528330 6.797592 10.902590 9.755434 30 C 3.959264 3.976999 4.675134 8.433594 7.630639 31 C 5.774284 7.914197 7.676588 12.044580 10.687920 32 H 5.311983 0.995552 4.859443 3.984002 3.660046 33 H 3.346650 3.695948 0.988994 5.968684 6.486649 34 H 7.495052 4.464015 7.614080 3.025399 0.972528 35 H 7.626769 4.550235 6.486152 0.973625 3.370180 36 H 5.971327 9.400595 7.794186 13.251965 12.161033 37 H 5.034689 9.075265 7.195325 11.670303 10.494346 38 H 2.179793 4.163039 3.882221 8.177431 7.196206 39 H 2.092719 6.299605 3.431381 8.853885 8.363387 40 H 2.051253 6.076284 3.407562 9.403111 8.870913 41 H 4.759562 7.811318 7.143667 11.321841 9.838451 42 H 2.778116 6.613286 5.110896 9.219871 8.082234 43 H 3.889566 7.536011 5.592303 11.275620 10.407398 44 H 4.057705 8.344187 5.807875 11.348657 10.541039 45 H 3.730063 2.998859 3.991141 7.456570 6.849540 46 H 6.466246 8.870039 8.495121 12.893507 11.452534 11 12 13 14 15 11 O 0.000000 12 O 2.704296 0.000000 13 O 3.605363 3.071180 0.000000 14 O 9.857176 9.250363 6.884472 0.000000 15 O 7.600420 6.227325 4.929513 3.936244 0.000000 16 O 11.776079 11.099544 8.348579 3.861607 6.721446 17 O 7.252471 8.859230 6.441669 8.810247 9.634160 18 N 3.213713 4.303330 2.334391 8.094885 6.937543 19 N 5.175532 5.731906 2.841825 5.840143 5.672828 20 N 6.935671 7.977952 5.177615 6.512011 7.541217 21 N 4.582383 6.336280 4.564079 9.380197 8.908306 22 C 4.532791 3.759391 2.437514 5.664011 3.123347 23 C 2.481703 2.877382 1.417681 8.079363 6.226465 24 C 3.651701 2.455123 1.444151 6.813895 4.139468 25 C 1.402690 2.380535 2.349935 8.472808 6.275464 26 C 2.449081 1.413313 2.389717 8.173977 5.366078 27 C 4.362921 5.380400 2.843926 7.203888 6.704312 28 C 6.408400 7.811859 5.278773 7.846789 8.449187 29 C 5.045939 6.488642 4.176711 8.105873 8.005384 30 C 6.415194 7.102849 4.196841 5.516081 6.267995 31 C 3.454637 5.100395 3.664255 9.335365 8.327195 32 H 10.181399 9.758743 6.887595 3.083045 5.846158 33 H 8.521211 8.046702 5.979691 1.894263 3.035216 34 H 12.257396 11.116506 8.659449 5.712124 7.257949 35 H 13.129250 12.113724 9.750893 3.895078 6.613793 36 H 0.970053 3.659481 4.072772 10.083974 8.142254 37 H 3.610329 0.969666 3.616778 9.297715 5.983827 38 H 5.126472 5.219855 2.258624 5.293605 4.717948 39 H 5.142027 4.008968 3.366475 5.779210 2.635031 40 H 4.210049 4.093799 2.833522 5.927304 3.872851 41 H 2.621674 2.706183 2.083789 8.928654 6.911636 42 H 4.431441 2.568247 2.053937 6.924625 3.913473 43 H 2.077556 3.317458 2.702505 7.952165 6.060263 44 H 2.890422 2.087355 3.310282 8.275642 5.303567 45 H 7.149472 7.558583 4.613491 4.489510 5.727784 46 H 3.141547 4.896109 4.112229 10.248626 8.934933 16 17 18 19 20 16 O 0.000000 17 O 9.232164 0.000000 18 N 9.269590 4.604875 0.000000 19 N 7.069063 4.075957 2.491845 0.000000 20 N 7.171531 2.306432 4.099351 2.381799 0.000000 21 N 10.193094 3.060365 2.255722 3.568791 3.768971 22 C 8.163442 7.588401 4.208786 3.712854 5.928917 23 C 9.506317 6.026537 1.453074 3.200008 5.258588 24 C 8.788287 7.604091 3.523816 3.850638 6.216227 25 C 10.430817 6.756457 2.521693 4.039079 6.036986 26 C 10.298172 8.014531 3.690390 4.735863 6.976184 27 C 8.296946 3.607204 1.374624 1.369624 2.741304 28 C 8.463692 1.217894 3.610540 2.859262 1.430428 29 C 8.938963 2.386578 2.218516 2.414603 2.426275 30 C 6.489273 3.470615 3.660330 1.379604 1.287798 31 C 10.327752 4.271200 1.396006 3.546822 4.500688 32 H 1.809531 7.560775 7.632177 5.336655 5.423434 33 H 5.597195 8.401784 7.216131 5.175699 6.183003 34 H 2.725345 10.607920 9.866099 8.118643 8.680079 35 H 2.826111 11.559560 11.090781 8.905171 9.348188 36 H 11.975438 6.671173 3.117711 5.114913 6.596706 37 H 11.216429 9.691524 5.156502 6.355772 8.669041 38 H 6.732147 5.087277 2.808635 1.014318 3.284193 39 H 8.535447 8.649109 5.249862 4.775317 6.942513 40 H 8.605498 7.093087 4.016873 3.532581 5.555652 41 H 10.101177 6.610414 2.074374 4.087264 6.044528 42 H 8.710623 8.436080 4.324393 4.592632 6.972339 43 H 10.142658 6.295220 2.653268 3.640768 5.488816 44 H 10.750344 8.619664 4.542355 5.359398 7.531817 45 H 5.552001 4.364032 4.543931 2.073660 2.060462 46 H 11.252745 5.191660 2.157678 4.540231 5.579365 21 22 23 24 25 21 N 0.000000 22 C 6.258334 0.000000 23 C 3.636334 3.401110 0.000000 24 C 5.754487 1.527470 2.347277 0.000000 25 C 4.386372 3.193365 1.543345 2.373741 0.000000 26 C 5.780352 2.556324 2.369495 1.547239 1.536106 27 C 2.264456 4.287558 2.561923 4.035098 3.491909 28 C 2.582814 6.403647 4.980150 6.430577 5.758964 29 C 1.383187 5.611407 3.644761 5.376003 4.471717 30 C 4.073462 4.770229 4.551477 5.140158 5.334668 31 C 1.304907 5.533872 2.527525 4.799974 3.312671 32 H 8.507345 6.750797 7.963891 7.408772 8.852686 33 H 8.630133 4.305482 7.079315 5.672565 7.175936 34 H 11.012790 8.830213 9.876651 9.092920 10.959209 35 H 12.322643 8.946560 11.056167 9.794094 11.730815 36 H 4.036148 5.024087 2.834765 4.308828 1.936562 37 H 7.251942 3.914686 3.708212 2.728316 3.233736 38 H 4.356276 2.890472 3.039713 3.098882 3.840708 39 H 7.320173 1.094612 4.318649 2.159172 3.915988 40 H 5.858661 1.094867 3.430007 2.185036 2.939978 41 H 3.962596 4.237053 1.096673 2.932086 2.166512 42 H 6.577988 2.156680 3.089228 1.095228 3.290729 43 H 4.299209 2.948904 2.154480 2.683482 1.100350 44 H 6.524894 2.645919 3.348488 2.214079 2.196785 45 H 5.156462 4.781486 5.231022 5.378735 5.960061 46 H 2.132048 6.052623 2.794663 5.125905 3.400157 26 27 28 29 30 26 C 0.000000 27 C 4.541328 0.000000 28 C 6.930539 2.471208 0.000000 29 C 5.715753 1.384675 1.466012 0.000000 30 C 6.062052 2.324672 2.373874 2.707701 0.000000 31 C 4.680298 2.194542 3.576519 2.135897 4.444059 32 H 8.862659 6.589802 6.742349 7.218881 4.701304 33 H 6.851379 6.453108 7.374867 7.443191 5.107647 34 H 10.626874 9.178852 9.766890 9.947855 7.897609 35 H 11.294142 10.226157 10.699245 11.060402 8.493016 36 H 3.259417 4.166109 5.934600 4.611789 6.239581 37 H 1.952632 6.153216 8.608612 7.327948 7.711149 38 H 4.213069 2.093755 3.871025 3.337412 2.101662 39 H 2.941336 5.380741 7.469887 6.698075 5.763317 40 H 2.714296 4.010838 5.961466 5.214378 4.511590 41 H 2.766213 3.334238 5.640441 4.242606 5.409081 42 H 2.196395 4.854867 7.249778 6.209960 5.843941 43 H 2.153346 3.240307 5.302474 4.175336 4.808714 44 H 1.099480 5.270550 7.550438 6.414524 6.605052 45 H 6.471089 3.283936 3.367425 3.796318 1.090250 46 H 4.739898 3.222827 4.604982 3.193594 5.508609 31 32 33 34 35 31 C 0.000000 32 H 8.677717 0.000000 33 H 8.477021 4.458315 0.000000 34 H 10.933570 3.900286 7.242769 0.000000 35 H 12.301356 4.062914 5.704227 3.881578 0.000000 36 H 3.060050 10.315641 8.746542 12.609132 13.442291 37 H 6.029014 9.976332 8.105591 11.110534 12.032373 38 H 4.080438 5.073132 4.578141 7.632166 8.360749 39 H 6.552212 7.257953 4.334698 9.128767 8.979840 40 H 5.235475 7.071570 4.394918 9.532274 9.464070 41 H 2.723906 8.641674 8.018182 10.214892 11.696856 42 H 5.583735 7.500008 5.947977 8.716049 9.578200 43 H 3.478664 8.496111 6.553121 10.939320 11.408136 44 H 5.494824 9.320140 6.782707 11.205338 11.534127 45 H 5.456924 3.744470 4.266772 7.158113 7.464201 46 H 1.082606 9.639729 9.336070 11.701685 13.187585 36 37 38 39 40 36 H 0.000000 37 H 4.571571 0.000000 38 H 5.248361 5.729159 0.000000 39 H 5.718971 3.915153 3.923038 0.000000 40 H 4.535942 4.405476 2.939955 1.784084 0.000000 41 H 3.081498 3.549215 3.933525 5.051367 4.403835 42 H 5.184678 2.510103 3.744937 2.408897 3.073365 43 H 2.211613 4.060398 3.527759 3.721963 2.343274 44 H 3.633034 2.305969 4.820788 2.707727 2.625806 45 H 7.057717 8.061814 2.360720 5.662303 4.620726 46 H 2.763321 5.848721 4.961812 6.999217 5.796837 41 42 43 44 45 41 H 0.000000 42 H 3.383297 0.000000 43 H 3.048889 3.746605 0.000000 44 H 3.826340 2.803499 2.431981 0.000000 45 H 6.110885 5.978813 5.403615 6.936463 0.000000 46 H 2.627521 5.838133 3.805329 5.565553 6.502849 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.252689 0.027287 -0.608765 2 15 0 1.135585 -1.916242 -1.035595 3 15 0 5.545125 0.587064 1.065524 4 8 0 1.999318 -0.845869 -0.113799 5 8 0 4.403909 -0.407552 0.479189 6 8 0 -0.321774 -1.474324 -0.522762 7 8 0 2.823897 1.496141 -0.209277 8 8 0 1.201788 -1.311070 -2.510505 9 8 0 6.930045 -0.076002 0.631221 10 8 0 5.484514 0.251282 2.620483 11 8 0 -5.860859 -1.678653 0.135681 12 8 0 -4.307928 -3.480638 1.421944 13 8 0 -2.439010 -1.066028 1.091862 14 8 0 3.654535 -0.254650 -2.007546 15 8 0 1.494742 -3.328759 -0.833168 16 8 0 5.314473 1.998293 0.653443 17 8 0 -3.283213 5.037016 -0.788371 18 7 0 -3.870187 0.755054 0.800697 19 7 0 -1.670098 1.338242 -0.213598 20 7 0 -1.490127 3.595577 -0.951850 21 7 0 -4.848688 2.771587 0.546901 22 6 0 -1.463389 -2.329842 -0.749989 23 6 0 -3.799950 -0.669129 1.080330 24 6 0 -2.300055 -2.387694 0.526651 25 6 0 -4.467794 -1.565910 0.016524 26 6 0 -3.739013 -2.894422 0.268627 27 6 0 -2.958538 1.578536 0.183961 28 6 0 -2.833628 3.923342 -0.586201 29 6 0 -3.565511 2.813804 0.032235 30 6 0 -1.005732 2.418377 -0.756951 31 6 0 -4.998139 1.554651 0.993571 32 1 0 3.612820 2.049774 0.040149 33 1 0 2.127621 -1.077878 -2.768507 34 1 0 5.703728 1.024038 3.168758 35 1 0 7.143841 0.070271 -0.307311 36 1 0 -6.262502 -0.912142 -0.302664 37 1 0 -3.891353 -4.344001 1.567967 38 1 0 -1.203299 0.456984 -0.028333 39 1 0 -1.133481 -3.337412 -1.022272 40 1 0 -2.024719 -1.897939 -1.584915 41 1 0 -4.275673 -0.849005 2.051939 42 1 0 -1.788404 -3.005848 1.272052 43 1 0 -4.174520 -1.191965 -0.975910 44 1 0 -3.798443 -3.565185 -0.600512 45 1 0 0.027872 2.204508 -1.030020 46 1 0 -5.875764 1.157194 1.487370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1823241 0.0659224 0.0542263 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4076.6823005157 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50144587 A.U. after 11 cycles Convg = 0.4216D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001536367 RMS 0.000249740 Step number 40 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.88D+00 RLast= 7.68D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00109 0.00292 0.00480 0.00555 0.00744 Eigenvalues --- 0.01120 0.01224 0.01333 0.01411 0.01820 Eigenvalues --- 0.02124 0.02167 0.02303 0.02394 0.02457 Eigenvalues --- 0.02650 0.02693 0.02869 0.02983 0.03317 Eigenvalues --- 0.03740 0.03749 0.04371 0.04477 0.04913 Eigenvalues --- 0.05287 0.05302 0.05375 0.05491 0.05515 Eigenvalues --- 0.05606 0.05666 0.05780 0.05965 0.06026 Eigenvalues --- 0.06392 0.07005 0.07370 0.07543 0.08168 Eigenvalues --- 0.09186 0.09779 0.11720 0.12790 0.13445 Eigenvalues --- 0.13703 0.13860 0.14600 0.14790 0.15306 Eigenvalues --- 0.15413 0.15759 0.15917 0.15933 0.15982 Eigenvalues --- 0.16007 0.16027 0.16067 0.16293 0.16498 Eigenvalues --- 0.16747 0.17158 0.17286 0.17663 0.18162 Eigenvalues --- 0.20119 0.20235 0.21397 0.21613 0.22021 Eigenvalues --- 0.22230 0.22605 0.23255 0.23830 0.24106 Eigenvalues --- 0.24434 0.24915 0.25000 0.25058 0.25298 Eigenvalues --- 0.26223 0.27121 0.27355 0.27875 0.29013 Eigenvalues --- 0.33909 0.34024 0.34094 0.34250 0.34256 Eigenvalues --- 0.34382 0.35319 0.36073 0.38280 0.39354 Eigenvalues --- 0.39899 0.41664 0.41834 0.42767 0.44207 Eigenvalues --- 0.46051 0.46772 0.50052 0.51013 0.51105 Eigenvalues --- 0.51498 0.53182 0.54562 0.55742 0.56613 Eigenvalues --- 0.59225 0.59736 0.61178 0.61790 0.65328 Eigenvalues --- 0.66440 0.68467 0.76977 0.77714 0.79147 Eigenvalues --- 0.81146 0.92546 0.93929 0.95435 0.95958 Eigenvalues --- 0.97343 0.98948 0.99570 0.99981 1.00906 Eigenvalues --- 1.01274 1.077581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.445 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.18137 0.92612 -1.13599 -0.00719 -0.14384 DIIS coeff's: 0.21280 0.01066 0.22658 -0.38970 -0.01515 DIIS coeff's: 0.27509 -0.50101 0.36026 Cosine: 0.745 > 0.500 Length: 0.742 GDIIS step was calculated using 13 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.06376594 RMS(Int)= 0.00193514 Iteration 2 RMS(Cart)= 0.00380414 RMS(Int)= 0.00002606 Iteration 3 RMS(Cart)= 0.00002179 RMS(Int)= 0.00002562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002562 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03437 -0.00027 -0.00035 -0.00037 -0.00071 3.03365 R2 3.10401 -0.00129 0.00073 -0.00040 0.00033 3.10434 R3 2.98851 0.00064 -0.00085 0.00012 -0.00074 2.98777 R4 2.80136 0.00005 0.00094 -0.00005 0.00089 2.80225 R5 3.12888 0.00042 0.00251 0.00042 0.00293 3.13181 R6 3.03663 0.00002 -0.00380 -0.00123 -0.00503 3.03160 R7 3.01527 -0.00029 0.00268 0.00055 0.00322 3.01849 R8 2.78064 0.00006 0.00007 0.00013 0.00020 2.78084 R9 3.06778 0.00098 -0.00140 0.00033 -0.00107 3.06671 R10 3.01545 -0.00034 0.00127 -0.00030 0.00097 3.01642 R11 3.00836 -0.00039 -0.00039 -0.00041 -0.00080 3.00756 R12 2.81219 -0.00017 0.00055 0.00023 0.00077 2.81296 R13 2.72987 0.00019 0.00170 0.00009 0.00179 2.73167 R14 1.88132 -0.00057 0.00177 -0.00090 0.00087 1.88219 R15 1.86893 -0.00048 0.00124 -0.00071 0.00053 1.86946 R16 1.83988 -0.00001 -0.00002 -0.00013 -0.00015 1.83973 R17 1.83781 0.00002 -0.00008 -0.00017 -0.00025 1.83757 R18 2.65070 0.00012 -0.00027 0.00038 0.00011 2.65081 R19 1.83313 0.00001 -0.00014 -0.00001 -0.00015 1.83299 R20 2.67077 0.00005 -0.00095 -0.00020 -0.00115 2.66962 R21 1.83240 0.00000 0.00006 0.00002 0.00008 1.83248 R22 2.67903 0.00035 -0.00105 0.00040 -0.00066 2.67836 R23 2.72905 0.00010 0.00014 -0.00041 -0.00026 2.72879 R24 2.30149 0.00009 -0.00001 0.00013 0.00012 2.30161 R25 2.74591 -0.00013 0.00105 -0.00070 0.00035 2.74626 R26 2.59766 -0.00012 0.00001 0.00027 0.00030 2.59797 R27 2.63807 -0.00009 0.00021 -0.00034 -0.00013 2.63794 R28 2.58821 -0.00016 -0.00030 -0.00015 -0.00042 2.58779 R29 2.60707 -0.00025 0.00048 -0.00118 -0.00068 2.60639 R30 1.91678 0.00008 -0.00007 0.00004 -0.00003 1.91676 R31 2.70312 0.00011 -0.00049 0.00014 -0.00037 2.70275 R32 2.43359 0.00020 -0.00034 0.00035 0.00001 2.43359 R33 2.61384 -0.00006 -0.00025 -0.00003 -0.00029 2.61355 R34 2.46592 0.00007 -0.00009 0.00007 -0.00004 2.46588 R35 2.88650 0.00028 -0.00100 0.00115 0.00015 2.88665 R36 2.06852 -0.00002 0.00004 -0.00030 -0.00026 2.06826 R37 2.06900 -0.00003 -0.00035 -0.00022 -0.00057 2.06843 R38 2.91650 0.00002 0.00042 -0.00007 0.00034 2.91684 R39 2.07241 -0.00002 0.00006 -0.00003 0.00003 2.07244 R40 2.92386 -0.00014 0.00057 0.00000 0.00059 2.92445 R41 2.06968 0.00005 -0.00018 0.00013 -0.00006 2.06962 R42 2.90282 -0.00006 0.00068 -0.00011 0.00058 2.90339 R43 2.07936 -0.00008 0.00018 -0.00028 -0.00010 2.07926 R44 2.07772 0.00003 0.00017 0.00013 0.00029 2.07801 R45 2.61666 -0.00002 0.00029 0.00001 0.00031 2.61697 R46 2.77036 -0.00002 -0.00001 -0.00023 -0.00025 2.77011 R47 2.06027 -0.00014 0.00072 -0.00025 0.00047 2.06074 R48 2.04583 0.00002 -0.00003 -0.00004 -0.00007 2.04576 A1 1.77108 -0.00004 0.00132 0.00107 0.00242 1.77350 A2 1.78806 -0.00037 -0.00129 -0.00352 -0.00481 1.78324 A3 1.98126 0.00008 -0.00141 0.00307 0.00168 1.98293 A4 1.84273 0.00036 -0.00013 -0.00170 -0.00180 1.84093 A5 1.96562 -0.00043 0.00153 -0.00116 0.00037 1.96599 A6 2.08117 0.00036 -0.00002 0.00184 0.00181 2.08298 A7 1.68872 0.00046 -0.00359 -0.00022 -0.00381 1.68491 A8 1.82119 -0.00047 -0.00118 -0.00058 -0.00174 1.81945 A9 2.00056 -0.00020 0.00155 0.00134 0.00288 2.00344 A10 1.80115 -0.00056 0.00451 -0.00147 0.00303 1.80418 A11 2.02802 0.00011 -0.00102 0.00095 -0.00010 2.02792 A12 2.07273 0.00056 -0.00059 -0.00029 -0.00089 2.07184 A13 1.83095 -0.00002 0.00186 0.00038 0.00224 1.83319 A14 1.76888 -0.00005 -0.00074 0.00056 -0.00018 1.76870 A15 1.95200 0.00005 -0.00124 0.00060 -0.00063 1.95137 A16 1.78364 -0.00012 0.00003 -0.00068 -0.00065 1.78300 A17 2.04116 -0.00000 -0.00058 -0.00070 -0.00127 2.03988 A18 2.05397 0.00011 0.00085 -0.00004 0.00082 2.05479 A19 2.19829 -0.00154 -0.00114 -0.00152 -0.00266 2.19563 A20 2.17697 0.00095 -0.01137 -0.00445 -0.01583 2.16114 A21 2.09862 -0.00014 0.00352 0.00072 0.00424 2.10286 A22 1.94436 0.00007 -0.00183 -0.00723 -0.00905 1.93531 A23 1.94917 0.00015 -0.00316 -0.00181 -0.00498 1.94419 A24 1.97199 -0.00009 -0.00020 -0.00129 -0.00149 1.97050 A25 1.95463 -0.00005 0.00045 -0.00083 -0.00038 1.95426 A26 1.88526 -0.00006 0.00051 0.00011 0.00061 1.88587 A27 1.89575 -0.00000 0.00025 -0.00004 0.00021 1.89596 A28 1.92346 -0.00001 0.00094 -0.00070 0.00024 1.92370 A29 2.26716 0.00022 0.00150 0.00035 0.00174 2.26890 A30 2.18200 -0.00016 0.00010 -0.00050 -0.00052 2.18148 A31 1.82835 -0.00005 -0.00041 0.00041 -0.00003 1.82832 A32 2.01526 0.00005 0.00038 -0.00004 0.00026 2.01552 A33 2.13216 -0.00008 0.00182 0.00114 0.00275 2.13491 A34 2.13004 0.00002 -0.00017 -0.00110 -0.00148 2.12856 A35 2.12240 -0.00016 0.00039 -0.00081 -0.00041 2.12199 A36 1.83597 -0.00008 -0.00019 0.00018 -0.00000 1.83597 A37 1.90057 0.00055 0.00060 0.00169 0.00229 1.90286 A38 1.92418 -0.00019 0.00144 -0.00028 0.00116 1.92534 A39 1.86659 -0.00019 -0.00295 -0.00183 -0.00478 1.86181 A40 1.91572 -0.00027 0.00018 0.00005 0.00022 1.91594 A41 1.95139 0.00002 0.00033 -0.00002 0.00031 1.95170 A42 1.90492 0.00008 0.00037 0.00034 0.00071 1.90563 A43 1.89902 0.00006 0.00076 -0.00000 0.00078 1.89980 A44 1.83210 -0.00010 0.00145 -0.00045 0.00099 1.83308 A45 1.94260 0.00009 -0.00127 0.00127 -0.00001 1.94259 A46 1.99978 0.00024 -0.00137 0.00093 -0.00044 1.99934 A47 1.88629 -0.00018 0.00015 -0.00041 -0.00027 1.88602 A48 1.90463 -0.00010 0.00023 -0.00124 -0.00101 1.90362 A49 1.92320 0.00042 0.00072 -0.00038 0.00034 1.92353 A50 1.84992 -0.00008 0.00040 0.00001 0.00043 1.85035 A51 1.87038 -0.00007 -0.00045 0.00021 -0.00024 1.87013 A52 1.96323 -0.00026 -0.00073 0.00020 -0.00054 1.96269 A53 1.91168 -0.00010 0.00029 -0.00053 -0.00023 1.91145 A54 1.94241 0.00011 -0.00022 0.00050 0.00029 1.94270 A55 2.00194 -0.00007 -0.00053 -0.00052 -0.00105 2.00088 A56 1.96896 -0.00002 -0.00028 0.00061 0.00033 1.96928 A57 1.94833 -0.00002 -0.00029 -0.00004 -0.00033 1.94800 A58 1.75597 -0.00004 0.00180 -0.00125 0.00055 1.75651 A59 1.88481 0.00007 0.00012 0.00051 0.00064 1.88545 A60 1.89177 0.00009 -0.00066 0.00067 0.00000 1.89177 A61 1.95425 0.00001 0.00027 0.00047 0.00074 1.95499 A62 1.87725 -0.00016 0.00139 -0.00084 0.00054 1.87778 A63 1.95010 0.00003 0.00036 -0.00014 0.00023 1.95033 A64 1.75723 0.00017 0.00031 -0.00018 0.00015 1.75738 A65 1.96265 -0.00010 -0.00085 0.00002 -0.00084 1.96180 A66 1.95222 0.00005 -0.00142 0.00065 -0.00078 1.95144 A67 2.27709 -0.00009 0.00032 0.00054 0.00079 2.27788 A68 1.86802 0.00007 0.00013 -0.00037 -0.00022 1.86780 A69 2.13776 0.00002 -0.00047 -0.00015 -0.00059 2.13718 A70 2.11042 0.00002 0.00010 0.00001 0.00011 2.11053 A71 2.18684 -0.00002 0.00012 -0.00020 -0.00007 2.18677 A72 1.98593 0.00001 -0.00022 0.00018 -0.00004 1.98588 A73 1.91628 -0.00001 0.00006 0.00007 0.00012 1.91640 A74 2.26947 0.00000 -0.00020 -0.00009 -0.00034 2.26913 A75 2.09736 0.00001 0.00026 0.00003 0.00028 2.09764 A76 2.20702 0.00008 -0.00035 0.00076 0.00045 2.20747 A77 1.98406 0.00001 0.00057 -0.00058 -0.00004 1.98403 A78 2.09210 -0.00008 -0.00022 -0.00018 -0.00042 2.09168 A79 1.97613 0.00007 0.00041 -0.00031 0.00013 1.97626 A80 2.10335 -0.00000 -0.00072 0.00050 -0.00023 2.10312 A81 2.20353 -0.00007 0.00027 -0.00012 0.00014 2.20368 D1 -2.16847 -0.00018 0.05091 0.01039 0.06127 -2.10720 D2 2.21239 -0.00045 0.05092 0.01290 0.06386 2.27624 D3 -0.05505 -0.00068 0.05288 0.01121 0.06408 0.00903 D4 -2.52524 -0.00020 -0.04098 -0.02095 -0.06195 -2.58718 D5 -0.66549 -0.00050 -0.04196 -0.02488 -0.06682 -0.73231 D6 1.63361 -0.00005 -0.04093 -0.02470 -0.06562 1.56799 D7 2.57089 0.00018 0.04179 0.01938 0.06116 2.63205 D8 0.72352 0.00023 0.04076 0.01999 0.06078 0.78430 D9 -1.50808 0.00021 0.03880 0.02173 0.06051 -1.44757 D10 -2.39065 -0.00036 -0.04059 -0.01439 -0.05496 -2.44561 D11 -0.54893 -0.00090 -0.03715 -0.01610 -0.05325 -0.60217 D12 1.74736 -0.00070 -0.03774 -0.01597 -0.05373 1.69363 D13 -2.85711 -0.00051 -0.01193 -0.00764 -0.01959 -2.87670 D14 1.56724 -0.00004 -0.01061 -0.00670 -0.01728 1.54996 D15 -0.73255 -0.00039 -0.01290 -0.00576 -0.01866 -0.75121 D16 0.86045 -0.00051 -0.01941 0.00669 -0.01272 0.84773 D17 2.61703 -0.00032 -0.02222 0.00585 -0.01638 2.60065 D18 -1.39311 -0.00024 -0.02002 0.00560 -0.01441 -1.40752 D19 -2.08624 0.00003 0.01538 0.01414 0.02953 -2.05671 D20 2.34612 0.00017 0.01508 0.01457 0.02964 2.37576 D21 0.14308 0.00005 0.01519 0.01393 0.02912 0.17220 D22 1.34150 0.00006 0.01010 0.01371 0.02380 1.36531 D23 -3.10177 -0.00004 0.00986 0.01419 0.02406 -3.07772 D24 -0.83243 0.00001 0.01061 0.01308 0.02369 -0.80873 D25 -2.59195 -0.00001 0.01288 0.01200 0.02487 -2.56708 D26 1.80336 0.00005 0.01111 0.01162 0.02273 1.82609 D27 -0.45804 0.00008 0.01124 0.01316 0.02440 -0.43364 D28 2.37723 -0.00035 -0.04668 -0.02272 -0.06940 2.30783 D29 0.27453 -0.00025 -0.04815 -0.02368 -0.07183 0.20269 D30 -1.79444 -0.00013 -0.04767 -0.02286 -0.07053 -1.86496 D31 1.45739 0.00003 0.00583 0.00289 0.00872 1.46611 D32 -2.82887 -0.00008 0.00759 0.00135 0.00894 -2.81993 D33 -0.69358 0.00001 0.00630 0.00264 0.00894 -0.68464 D34 -1.27938 0.00007 0.00950 0.00320 0.01271 -1.26667 D35 3.08897 -0.00005 0.00826 0.00363 0.01189 3.10086 D36 0.94007 -0.00003 0.00886 0.00349 0.01235 0.95243 D37 -2.50619 -0.00037 0.00707 -0.00497 0.00210 -2.50409 D38 -0.35792 -0.00011 0.00670 -0.00413 0.00257 -0.35534 D39 1.70028 -0.00024 0.00717 -0.00522 0.00194 1.70222 D40 2.02850 -0.00002 -0.00401 0.00262 -0.00139 2.02711 D41 -0.10006 0.00010 -0.00379 0.00259 -0.00119 -0.10125 D42 -2.17593 0.00005 -0.00353 0.00190 -0.00162 -2.17755 D43 0.38864 -0.00006 -0.01280 -0.00347 -0.01628 0.37236 D44 -1.65549 -0.00013 -0.01432 -0.00347 -0.01779 -1.67329 D45 2.50029 -0.00003 -0.01380 -0.00219 -0.01600 2.48429 D46 -2.88516 -0.00003 -0.00118 -0.00049 -0.00166 -2.88682 D47 1.35389 -0.00009 -0.00270 -0.00049 -0.00317 1.35072 D48 -0.77351 0.00001 -0.00218 0.00079 -0.00138 -0.77489 D49 -0.14086 -0.00005 0.00973 0.00049 0.01025 -0.13061 D50 3.02762 0.00003 0.01160 -0.00046 0.01118 3.03880 D51 3.11261 -0.00007 -0.00009 -0.00198 -0.00207 3.11053 D52 -0.00209 0.00001 0.00178 -0.00292 -0.00114 -0.00324 D53 -3.03212 -0.00004 -0.01048 0.00097 -0.00946 -3.04157 D54 0.12779 -0.00004 -0.00863 -0.00287 -0.01146 0.11633 D55 0.00470 0.00001 -0.00109 0.00335 0.00224 0.00695 D56 -3.11858 0.00002 0.00076 -0.00049 0.00025 -3.11833 D57 -3.09266 0.00012 -0.00321 -0.00193 -0.00514 -3.09781 D58 0.01845 0.00003 -0.00533 -0.00086 -0.00619 0.01226 D59 -0.06369 -0.00002 0.01287 -0.00197 0.01091 -0.05278 D60 3.04742 -0.00011 0.01076 -0.00090 0.00986 3.05728 D61 -0.03419 -0.00007 0.00425 0.00036 0.00463 -0.02956 D62 3.10522 -0.00011 0.00376 -0.00113 0.00263 3.10785 D63 -3.06331 0.00008 -0.01191 0.00025 -0.01166 -3.07497 D64 0.07610 0.00004 -0.01241 -0.00125 -0.01366 0.06244 D65 -3.12877 -0.00006 0.00649 -0.00117 0.00531 -3.12346 D66 0.01477 0.00002 0.00375 0.00106 0.00481 0.01957 D67 0.01693 0.00004 -0.00375 -0.00054 -0.00428 0.01264 D68 -3.12236 0.00008 -0.00323 0.00104 -0.00218 -3.12454 D69 0.00366 0.00003 0.00124 0.00028 0.00151 0.00518 D70 -3.12453 0.00005 -0.00588 -0.00041 -0.00629 -3.13081 D71 -0.00518 -0.00002 -0.00008 -0.00226 -0.00233 -0.00751 D72 3.11685 -0.00003 -0.00207 0.00185 -0.00020 3.11665 D73 0.76708 0.00008 0.00244 -0.00503 -0.00260 0.76448 D74 2.82707 0.00010 0.00296 -0.00515 -0.00218 2.82489 D75 -1.28633 -0.00002 0.00238 -0.00475 -0.00236 -1.28869 D76 2.87498 0.00003 0.00470 -0.00429 0.00039 2.87537 D77 -1.34821 0.00004 0.00521 -0.00441 0.00081 -1.34740 D78 0.82158 -0.00008 0.00464 -0.00401 0.00063 0.82221 D79 -1.29164 -0.00005 0.00550 -0.00383 0.00165 -1.28998 D80 0.76835 -0.00003 0.00601 -0.00395 0.00207 0.77043 D81 2.93814 -0.00015 0.00544 -0.00355 0.00189 2.94003 D82 2.78433 -0.00003 -0.00622 0.00350 -0.00272 2.78161 D83 0.66626 0.00005 -0.00679 0.00384 -0.00295 0.66331 D84 -1.31421 -0.00006 -0.00688 0.00347 -0.00341 -1.31763 D85 -1.41682 0.00011 -0.00506 0.00372 -0.00135 -1.41817 D86 2.74829 0.00019 -0.00563 0.00406 -0.00157 2.74671 D87 0.76782 0.00009 -0.00572 0.00369 -0.00204 0.76578 D88 0.70055 -0.00003 -0.00563 0.00289 -0.00274 0.69781 D89 -1.41752 0.00005 -0.00620 0.00323 -0.00297 -1.42049 D90 2.88519 -0.00006 -0.00630 0.00286 -0.00343 2.88176 D91 -1.47915 0.00009 -0.00275 0.00096 -0.00180 -1.48095 D92 0.51095 -0.00000 -0.00091 0.00009 -0.00082 0.51014 D93 2.59134 0.00012 -0.00277 0.00075 -0.00202 2.58932 D94 2.70129 -0.00023 -0.00348 0.00131 -0.00218 2.69911 D95 -1.59179 -0.00032 -0.00164 0.00043 -0.00120 -1.59299 D96 0.48860 -0.00020 -0.00350 0.00109 -0.00241 0.48619 D97 0.54856 0.00002 -0.00317 0.00147 -0.00170 0.54687 D98 2.53867 -0.00007 -0.00132 0.00060 -0.00072 2.53795 D99 -1.66413 0.00004 -0.00319 0.00126 -0.00192 -1.66605 D100 -0.78865 0.00003 0.00528 -0.00095 0.00433 -0.78432 D101 -2.83633 0.00001 0.00432 -0.00108 0.00323 -2.83309 D102 1.35894 0.00000 0.00577 -0.00129 0.00448 1.36342 D103 1.35264 -0.00008 0.00562 -0.00205 0.00357 1.35621 D104 -0.69504 -0.00011 0.00466 -0.00218 0.00248 -0.69256 D105 -2.78295 -0.00011 0.00612 -0.00239 0.00373 -2.77923 D106 -2.95538 0.00001 0.00632 -0.00180 0.00452 -2.95085 D107 1.28013 -0.00002 0.00537 -0.00193 0.00343 1.28356 D108 -0.80778 -0.00003 0.00682 -0.00214 0.00468 -0.80311 D109 -0.00087 -0.00002 -0.00193 0.00175 -0.00018 -0.00105 D110 3.12885 -0.00005 0.00436 0.00236 0.00673 3.13558 D111 -3.11821 0.00005 -0.00025 0.00089 0.00064 -3.11757 D112 0.01151 0.00002 0.00604 0.00150 0.00755 0.01906 D113 -0.04038 0.00000 -0.00000 0.00159 0.00158 -0.03880 D114 3.11580 0.00003 -0.00775 0.00084 -0.00691 3.10889 D115 3.09917 -0.00008 0.00288 -0.00076 0.00211 3.10128 D116 -0.02783 -0.00005 -0.00487 -0.00151 -0.00638 -0.03421 Item Value Threshold Converged? Maximum Force 0.001536 0.002500 YES RMS Force 0.000250 0.001667 YES Maximum Displacement 0.355776 0.010000 NO RMS Displacement 0.063015 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.904529 0.000000 3 P 2.880994 5.468730 0.000000 4 O 1.605340 1.657283 4.015938 0.000000 5 O 1.642746 3.879258 1.622830 2.517448 0.000000 6 O 3.891480 1.604256 6.437260 2.434276 4.937248 7 O 1.581061 3.917479 3.145351 2.479357 2.566049 8 O 3.115531 1.597318 5.923192 2.569237 4.468135 9 O 3.861892 6.240123 1.596222 5.038101 2.554484 10 O 3.935866 6.100800 1.591531 4.611444 2.486398 11 O 9.326466 7.101217 11.691862 7.890009 10.322349 12 O 8.582038 6.145833 10.674858 6.993726 9.238778 13 O 6.054672 4.223581 8.176677 4.576358 6.862742 14 O 1.482888 3.168843 3.660026 2.585192 2.602540 15 O 3.772510 1.471558 5.877938 2.637631 4.262452 16 O 3.099246 5.961241 1.488554 4.445618 2.577590 17 O 8.292938 8.276422 10.117303 7.892286 9.512970 18 N 7.328825 5.963615 9.459331 6.115023 8.335715 19 N 5.148079 4.396481 7.400870 4.228227 6.344609 20 N 5.999799 6.144912 7.962023 5.667217 7.276238 21 N 8.673436 7.777821 10.682276 7.730785 9.767529 22 C 5.286679 2.648799 7.819713 3.821520 6.281374 23 C 7.305972 5.500909 9.456648 5.893193 8.193971 24 C 6.167345 3.779339 8.420323 4.599937 6.954289 25 C 7.931806 5.714483 10.321230 6.491088 8.934794 26 C 7.638763 5.127164 9.961074 6.095330 8.483900 27 C 6.488869 5.532766 8.646665 5.484893 7.614055 28 C 7.279026 7.106848 9.221148 6.762614 8.503730 29 C 7.438029 6.774265 9.482353 6.618319 8.596416 30 C 4.936172 4.878922 7.083887 4.440028 6.230505 31 C 8.577993 7.336854 10.631772 7.441255 9.594146 32 H 2.148157 4.813698 2.652228 3.324454 2.631537 33 H 2.672167 2.164009 5.361298 2.658725 4.010599 34 H 4.604983 6.891036 2.153262 5.332719 3.305588 35 H 3.883469 6.295887 2.169140 5.214019 2.903101 36 H 9.599588 7.514273 12.015376 8.245854 10.689713 37 H 8.641781 6.117714 10.651763 7.039843 9.186090 38 H 4.543118 3.490189 6.867059 3.416895 5.677068 39 H 5.546738 2.674156 8.027931 4.119255 6.429207 40 H 5.725028 3.236350 8.416825 4.410893 6.913577 41 H 8.047733 6.298502 9.998683 6.606081 8.784611 42 H 6.170123 3.833955 8.172250 4.564889 6.710953 43 H 7.569880 5.381599 10.123027 6.232316 8.729329 44 H 7.922665 5.216190 10.369150 6.419965 8.830020 45 H 3.966061 4.310187 6.156939 3.704472 5.326082 46 H 9.466316 8.056808 11.486541 8.245342 10.418225 6 7 8 9 10 6 O 0.000000 7 O 4.386903 0.000000 8 O 2.512041 4.018869 0.000000 9 O 7.448203 4.484705 6.590782 0.000000 10 O 6.882158 4.079909 6.883711 2.480117 0.000000 11 O 5.583697 9.332682 7.601121 12.874194 11.813969 12 O 4.870836 8.921237 7.098692 11.702441 10.598270 13 O 2.696100 6.077982 5.158044 9.402265 8.215957 14 O 4.423903 2.645136 2.727580 4.150324 4.981552 15 O 2.612096 5.040093 2.641028 6.379130 6.353367 16 O 6.767370 2.694912 6.145133 2.629073 2.636952 17 O 7.157934 7.154328 8.111081 11.591551 10.542240 18 N 4.393246 6.900137 6.480204 10.839701 9.567794 19 N 3.138075 4.572274 4.650183 8.779004 7.780449 20 N 5.223461 4.918029 5.963855 9.392203 8.506870 21 N 6.296584 7.903790 8.026001 12.154538 10.844164 22 C 1.445536 5.822666 3.348730 8.759558 8.201327 23 C 3.913910 7.172209 6.239760 10.734612 9.489746 24 C 2.421294 6.538055 4.755279 9.464636 8.534262 25 C 4.183632 7.988899 6.258786 11.485979 10.490408 26 C 3.786166 7.978401 5.890447 10.989381 10.077009 27 C 4.095401 5.880532 5.845256 10.058921 8.899270 28 C 5.954515 6.241722 7.028983 10.687830 9.633142 29 C 5.405304 6.611507 6.922767 10.944747 9.757266 30 C 3.963458 4.043114 4.820799 8.485180 7.626342 31 C 5.772373 8.006699 7.766811 12.061272 10.706821 32 H 5.365283 0.996010 4.882419 4.007981 3.674416 33 H 3.342811 3.708640 0.989277 5.897305 6.481040 34 H 7.562293 4.452517 7.631617 3.034772 0.972398 35 H 7.588996 4.563547 6.415318 0.973544 3.368541 36 H 5.973275 9.483867 7.862239 13.242472 12.201537 37 H 5.031896 9.133941 7.158753 11.579266 10.539653 38 H 2.182392 4.236597 3.970277 8.182185 7.217757 39 H 2.094267 6.337842 3.382169 8.795585 8.430809 40 H 2.048318 6.124922 3.443446 9.380244 8.925880 41 H 4.761325 7.899841 7.182093 11.291279 9.868678 42 H 2.781989 6.676058 5.076239 9.147276 8.136599 43 H 3.892763 7.610465 5.659420 11.267165 10.455756 44 H 4.057394 8.400916 5.801697 11.292625 10.598035 45 H 3.736404 3.049090 4.142036 7.511288 6.841710 46 H 6.463579 8.965335 8.572441 12.902345 11.477025 11 12 13 14 15 11 O 0.000000 12 O 2.703374 0.000000 13 O 3.604962 3.073041 0.000000 14 O 9.898829 9.242347 6.905509 0.000000 15 O 7.585823 6.160928 4.864623 3.918744 0.000000 16 O 11.866231 11.173543 8.440250 3.794699 6.668588 17 O 7.261317 8.865014 6.442222 8.945826 9.650170 18 N 3.213392 4.306889 2.334908 8.158634 6.903265 19 N 5.188594 5.739616 2.842371 5.927753 5.670515 20 N 6.949622 7.985640 5.178396 6.646345 7.564479 21 N 4.585555 6.340715 4.564286 9.475035 8.891034 22 C 4.534382 3.758771 2.437752 5.669023 3.132688 23 C 2.481072 2.880914 1.417329 8.116154 6.176824 24 C 3.651955 2.455503 1.444011 6.812390 4.085379 25 C 1.402748 2.380772 2.350699 8.510654 6.260295 26 C 2.449653 1.412704 2.390249 8.180059 5.333979 27 C 4.371593 5.386264 2.843925 7.288255 6.689698 28 C 6.419191 7.818350 5.279250 7.972867 8.460913 29 C 5.055239 6.494700 4.176758 8.209396 7.999688 30 C 6.428941 7.110388 4.197435 5.635498 6.286626 31 C 3.451826 5.103461 3.664568 9.410045 8.295420 32 H 10.277307 9.849765 6.989629 3.054826 5.833692 33 H 8.567606 8.032162 5.999096 1.894150 3.038125 34 H 12.323036 11.203704 8.727833 5.676534 7.238988 35 H 13.103958 12.035754 9.721001 3.829424 6.482677 36 H 0.969974 3.659292 4.075734 10.142451 8.140664 37 H 3.613100 0.969709 3.611768 9.265211 5.901399 38 H 5.137202 5.227743 2.262093 5.355136 4.701732 39 H 5.143376 4.007370 3.366640 5.758976 2.661713 40 H 4.213171 4.093775 2.833138 5.958818 3.924663 41 H 2.618850 2.711839 2.083486 8.955562 6.839663 42 H 4.431148 2.568912 2.053614 6.896500 3.814537 43 H 2.077336 3.317060 2.705643 8.008153 6.080201 44 H 2.892505 2.087103 3.310005 8.276830 5.301330 45 H 7.164399 7.566618 4.614400 4.617108 5.757724 46 H 3.128997 4.896741 4.112490 10.314024 8.893111 16 17 18 19 20 16 O 0.000000 17 O 9.360752 0.000000 18 N 9.386692 4.604786 0.000000 19 N 7.164147 4.075683 2.492241 0.000000 20 N 7.278002 2.306388 4.099734 2.381750 0.000000 21 N 10.325934 3.059722 2.255743 3.568424 3.768456 22 C 8.205192 7.593564 4.207534 3.724242 5.939778 23 C 9.608178 6.027462 1.453259 3.202377 5.260583 24 C 8.852689 7.606884 3.523561 3.856585 6.221733 25 C 10.515687 6.763938 2.521647 4.052447 6.049803 26 C 10.364302 8.020452 3.690860 4.746429 6.986420 27 C 8.409403 3.607371 1.374785 1.369400 2.741567 28 C 8.585694 1.217960 3.610659 2.858956 1.430233 29 C 9.062170 2.386470 2.218597 2.414162 2.425967 30 C 6.584380 3.470367 3.660429 1.379243 1.287802 31 C 10.456869 4.270663 1.395940 3.546748 4.500485 32 H 1.831074 7.656178 7.746693 5.427718 5.504357 33 H 5.550718 8.550723 7.286475 5.279077 6.333390 34 H 2.721153 10.589627 9.913122 8.133355 8.656605 35 H 2.816901 11.682893 11.110728 8.947056 9.456325 36 H 12.074098 6.686054 3.122435 5.133004 6.616662 37 H 11.269800 9.692946 5.155880 6.357139 8.670953 38 H 6.816824 5.087530 2.811540 1.014304 3.283720 39 H 8.556336 8.654603 5.248563 4.786476 6.954015 40 H 8.647285 7.099947 4.014143 3.548740 5.571060 41 H 10.210804 6.607554 2.074350 4.084640 6.041254 42 H 8.769302 8.436734 4.324744 4.593898 6.973625 43 H 10.223253 6.306381 2.652927 3.662228 5.509060 44 H 10.799011 8.626006 4.541150 5.371696 7.544202 45 H 5.627497 4.363941 4.544372 2.073516 2.060423 46 H 11.385610 5.191092 2.157446 4.540160 5.579159 21 22 23 24 25 21 N 0.000000 22 C 6.259034 0.000000 23 C 3.636722 3.400502 0.000000 24 C 5.755132 1.527548 2.347070 0.000000 25 C 4.389037 3.194365 1.543528 2.374366 0.000000 26 C 5.782704 2.556192 2.370408 1.547554 1.536410 27 C 2.264556 4.292145 2.563278 4.037737 3.500467 28 C 2.582349 6.410347 4.981485 6.434133 5.768477 29 C 1.383031 5.616141 3.645898 5.378613 4.480013 30 C 4.072696 4.782539 4.553388 5.146133 5.347912 31 C 1.304887 5.531828 2.527290 4.799194 3.310555 32 H 8.624654 6.805604 8.071337 7.488568 8.944580 33 H 8.735794 4.301145 7.118777 5.663505 7.217096 34 H 11.035727 8.902664 9.938708 9.171440 11.026161 35 H 12.384916 8.892335 11.039813 9.732759 11.704881 36 H 4.045651 5.025041 2.838371 4.309912 1.936967 37 H 7.253167 3.909932 3.707281 2.723026 3.234299 38 H 4.357951 2.899439 3.044097 3.105076 3.851993 39 H 7.320826 1.094476 4.318090 2.159301 3.916534 40 H 5.859035 1.094568 3.428792 2.185098 2.941516 41 H 3.960840 4.237313 1.096688 2.932811 2.165939 42 H 6.578261 2.156557 3.089426 1.095197 3.291220 43 H 4.302246 2.952156 2.155080 2.686004 1.100297 44 H 6.526387 2.644170 3.348520 2.213877 2.196613 45 H 5.155984 4.796544 5.233307 5.385825 5.974437 46 H 2.132072 6.047519 2.793344 5.123270 3.391305 26 27 28 29 30 26 C 0.000000 27 C 4.547479 0.000000 28 C 6.937918 2.471434 0.000000 29 C 5.721951 1.384840 1.465878 0.000000 30 C 6.072721 2.324364 2.373434 2.706962 0.000000 31 C 4.679615 2.194589 3.576215 2.135752 4.443606 32 H 8.943134 6.695717 6.839180 7.326550 4.781441 33 H 6.852944 6.549742 7.515754 7.560551 5.244238 34 H 10.705841 9.203578 9.755793 9.957898 7.887232 35 H 11.232199 10.269166 10.802181 11.130639 8.573763 36 H 3.259014 4.180681 5.951795 4.627979 6.258626 37 H 1.952263 6.153785 8.610216 7.329451 7.712399 38 H 4.222316 2.095082 3.871237 3.338333 2.100485 39 H 2.940811 5.385311 7.476950 6.702982 5.776062 40 H 2.714887 4.017268 5.970814 5.221051 4.529053 41 H 2.768075 3.331794 5.637371 4.239613 5.405832 42 H 2.196856 4.855169 7.250509 6.210323 5.845194 43 H 2.153575 3.253479 5.317027 4.187653 4.830251 44 H 1.099635 5.276841 7.558780 6.421207 6.618041 45 H 6.483098 3.283839 3.367145 3.795826 1.090498 46 H 4.734926 3.222792 4.604670 3.193430 5.508180 31 32 33 34 35 31 C 0.000000 32 H 8.798338 0.000000 33 H 8.559215 4.445704 0.000000 34 H 10.975185 3.900523 7.228194 0.000000 35 H 12.336659 4.086431 5.621315 3.883747 0.000000 36 H 3.062554 10.415424 8.811783 12.671310 13.437805 37 H 6.029334 10.051374 8.064426 11.194361 11.924712 38 H 4.082891 5.160292 4.649504 7.664317 8.376313 39 H 6.549977 7.296330 4.294137 9.208648 8.898243 40 H 5.231635 7.120682 4.428601 9.594149 9.431768 41 H 2.723702 8.757665 8.046264 10.281387 11.671178 42 H 5.583979 7.578824 5.907187 8.804173 9.490745 43 H 3.474897 8.580246 6.616293 11.002524 11.400244 44 H 5.492330 9.384013 6.777741 11.284199 11.462824 45 H 5.456821 3.802450 4.410685 7.137026 7.548312 46 H 1.082567 9.765120 9.406191 11.754389 13.212286 36 37 38 39 40 36 H 0.000000 37 H 4.574048 0.000000 38 H 5.262580 5.730008 0.000000 39 H 5.718673 3.910357 3.931099 0.000000 40 H 4.537272 4.403475 2.951030 1.784182 0.000000 41 H 3.083815 3.550188 3.935139 5.051949 4.403400 42 H 5.185662 2.502661 3.747438 2.409092 3.073290 43 H 2.209414 4.060777 3.544532 3.724194 2.346827 44 H 3.631089 2.309945 4.829980 2.705848 2.624727 45 H 7.077373 8.063100 2.358772 5.678195 4.641736 46 H 2.753835 5.848153 4.964526 6.993600 5.788504 41 42 43 44 45 41 H 0.000000 42 H 3.384756 0.000000 43 H 3.048498 3.748891 0.000000 44 H 3.828085 2.804176 2.430125 0.000000 45 H 6.107971 5.980467 5.426929 6.951526 0.000000 46 H 2.629080 5.838122 3.793089 5.557755 6.502801 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.268377 0.037227 -0.605963 2 15 0 1.147117 -1.909685 -0.988169 3 15 0 5.562261 0.596246 1.045013 4 8 0 1.966038 -0.763133 -0.115601 5 8 0 4.364530 -0.377924 0.544999 6 8 0 -0.327635 -1.449316 -0.555963 7 8 0 2.875635 1.536487 -0.293351 8 8 0 1.262037 -1.408953 -2.500612 9 8 0 6.907972 -0.174935 0.667831 10 8 0 5.491443 0.395072 2.622190 11 8 0 -5.862682 -1.713301 0.130506 12 8 0 -4.286447 -3.506221 1.399030 13 8 0 -2.442918 -1.069415 1.071983 14 8 0 3.710287 -0.328262 -1.973475 15 8 0 1.511438 -3.300483 -0.674431 16 8 0 5.407957 1.978845 0.515484 17 8 0 -3.345125 5.038025 -0.768515 18 7 0 -3.892488 0.738779 0.787420 19 7 0 -1.692233 1.354994 -0.207779 20 7 0 -1.533954 3.619183 -0.929673 21 7 0 -4.889223 2.748203 0.548443 22 6 0 -1.461483 -2.318199 -0.777331 23 6 0 -3.807147 -0.685155 1.065071 24 6 0 -2.292857 -2.387777 0.502270 25 6 0 -4.471501 -1.586711 0.002853 26 6 0 -3.727656 -2.908631 0.247348 27 6 0 -2.985326 1.577407 0.184266 28 6 0 -2.882714 3.929128 -0.568636 29 6 0 -3.603734 2.808284 0.041804 30 6 0 -1.038325 2.445453 -0.742206 31 6 0 -5.028613 1.525848 0.983354 32 1 0 3.685419 2.082105 -0.096915 33 1 0 2.194229 -1.172653 -2.732668 34 1 0 5.735048 1.204151 3.103443 35 1 0 7.135331 -0.100782 -0.275884 36 1 0 -6.275297 -0.954273 -0.310487 37 1 0 -3.852436 -4.360808 1.546172 38 1 0 -1.217795 0.474742 -0.037845 39 1 0 -1.122986 -3.321565 -1.054015 40 1 0 -2.029146 -1.888145 -1.608530 41 1 0 -4.278263 -0.870717 2.037872 42 1 0 -1.772131 -3.002753 1.243961 43 1 0 -4.188508 -1.207759 -0.990608 44 1 0 -3.782514 -3.575692 -0.625130 45 1 0 -0.001355 2.244601 -1.013385 46 1 0 -5.904747 1.114855 1.468560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1827193 0.0655577 0.0538361 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4073.1069291122 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50155615 A.U. after 12 cycles Convg = 0.7893D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002419656 RMS 0.000322538 Step number 41 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.74D-01 RLast= 2.66D-01 DXMaxT set to 7.99D-01 Eigenvalues --- 0.00142 0.00299 0.00472 0.00577 0.00747 Eigenvalues --- 0.01104 0.01196 0.01322 0.01403 0.01812 Eigenvalues --- 0.02123 0.02172 0.02305 0.02390 0.02468 Eigenvalues --- 0.02648 0.02700 0.02877 0.02990 0.03300 Eigenvalues --- 0.03722 0.03759 0.04371 0.04473 0.04863 Eigenvalues --- 0.05270 0.05304 0.05383 0.05491 0.05506 Eigenvalues --- 0.05604 0.05676 0.05817 0.05993 0.06018 Eigenvalues --- 0.06426 0.06935 0.07399 0.07573 0.08159 Eigenvalues --- 0.09180 0.09792 0.11729 0.12796 0.13401 Eigenvalues --- 0.13698 0.13837 0.14604 0.14786 0.15317 Eigenvalues --- 0.15450 0.15844 0.15912 0.15979 0.15991 Eigenvalues --- 0.16009 0.16035 0.16189 0.16257 0.16468 Eigenvalues --- 0.16788 0.17178 0.17333 0.17642 0.18174 Eigenvalues --- 0.20148 0.20217 0.21344 0.21618 0.22016 Eigenvalues --- 0.22203 0.22606 0.23298 0.23828 0.24049 Eigenvalues --- 0.24432 0.24860 0.24964 0.25004 0.25095 Eigenvalues --- 0.25835 0.26721 0.27288 0.27723 0.28896 Eigenvalues --- 0.33784 0.33911 0.34051 0.34249 0.34256 Eigenvalues --- 0.34380 0.34677 0.35843 0.38266 0.39303 Eigenvalues --- 0.39883 0.41641 0.41727 0.42702 0.44200 Eigenvalues --- 0.46039 0.46742 0.50062 0.51017 0.51105 Eigenvalues --- 0.51498 0.53268 0.54526 0.55735 0.56681 Eigenvalues --- 0.59544 0.59721 0.61232 0.62463 0.65336 Eigenvalues --- 0.66327 0.68416 0.76979 0.77675 0.79099 Eigenvalues --- 0.81434 0.92836 0.93846 0.95439 0.95887 Eigenvalues --- 0.97458 0.98981 0.99553 0.99966 1.01149 Eigenvalues --- 1.01327 1.104321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.22182 -0.48858 0.22471 -0.94791 1.20275 DIIS coeff's: -0.33665 -0.00089 0.23363 0.03984 -0.15287 DIIS coeff's: -0.14604 0.15019 Cosine: 0.800 > 0.500 Length: 1.480 GDIIS step was calculated using 12 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01854238 RMS(Int)= 0.00023043 Iteration 2 RMS(Cart)= 0.00100875 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03365 -0.00105 -0.00125 -0.00002 -0.00127 3.03239 R2 3.10434 -0.00134 -0.00375 -0.00002 -0.00377 3.10057 R3 2.98777 0.00132 -0.00022 0.00127 0.00105 2.98882 R4 2.80225 -0.00006 0.00087 0.00017 0.00104 2.80329 R5 3.13181 -0.00011 0.00308 0.00103 0.00411 3.13592 R6 3.03160 0.00112 0.00026 0.00028 0.00055 3.03215 R7 3.01849 -0.00117 -0.00206 0.00035 -0.00171 3.01678 R8 2.78084 -0.00003 0.00000 -0.00002 -0.00001 2.78083 R9 3.06671 0.00171 0.00096 0.00116 0.00212 3.06882 R10 3.01642 -0.00057 -0.00109 0.00019 -0.00091 3.01552 R11 3.00756 -0.00009 -0.00135 0.00038 -0.00097 3.00659 R12 2.81296 -0.00060 -0.00032 -0.00005 -0.00037 2.81259 R13 2.73167 -0.00025 0.00023 -0.00023 -0.00000 2.73166 R14 1.88219 -0.00163 -0.00086 -0.00044 -0.00130 1.88089 R15 1.86946 -0.00041 0.00068 0.00011 0.00079 1.87025 R16 1.83973 0.00008 -0.00020 0.00027 0.00007 1.83980 R17 1.83757 0.00008 -0.00014 0.00017 0.00003 1.83760 R18 2.65081 0.00014 0.00030 -0.00004 0.00026 2.65107 R19 1.83299 0.00003 0.00005 -0.00003 0.00001 1.83300 R20 2.66962 0.00029 0.00020 0.00013 0.00034 2.66996 R21 1.83248 -0.00001 -0.00004 0.00000 -0.00003 1.83245 R22 2.67836 0.00011 0.00037 0.00019 0.00056 2.67893 R23 2.72879 -0.00012 -0.00050 -0.00029 -0.00078 2.72801 R24 2.30161 0.00002 0.00014 -0.00009 0.00005 2.30166 R25 2.74626 -0.00024 -0.00095 -0.00010 -0.00105 2.74521 R26 2.59797 -0.00038 -0.00012 0.00018 0.00006 2.59802 R27 2.63794 -0.00012 -0.00036 0.00005 -0.00030 2.63764 R28 2.58779 0.00003 -0.00005 0.00023 0.00016 2.58795 R29 2.60639 -0.00009 -0.00069 -0.00005 -0.00075 2.60564 R30 1.91676 0.00003 0.00009 0.00014 0.00023 1.91698 R31 2.70275 0.00030 0.00004 0.00048 0.00053 2.70328 R32 2.43359 0.00027 0.00049 0.00005 0.00054 2.43414 R33 2.61355 0.00008 0.00003 0.00015 0.00016 2.61371 R34 2.46588 0.00016 0.00023 -0.00009 0.00014 2.46602 R35 2.88665 0.00019 0.00101 0.00029 0.00131 2.88795 R36 2.06826 0.00001 -0.00019 0.00006 -0.00013 2.06813 R37 2.06843 -0.00001 0.00000 -0.00013 -0.00013 2.06830 R38 2.91684 -0.00008 -0.00003 -0.00010 -0.00014 2.91671 R39 2.07244 -0.00001 0.00009 -0.00008 0.00001 2.07245 R40 2.92445 -0.00023 -0.00051 0.00015 -0.00036 2.92409 R41 2.06962 0.00007 0.00005 0.00011 0.00016 2.06978 R42 2.90339 -0.00005 -0.00011 0.00038 0.00026 2.90365 R43 2.07926 -0.00006 -0.00013 -0.00000 -0.00013 2.07913 R44 2.07801 0.00001 0.00008 -0.00005 0.00003 2.07804 R45 2.61697 -0.00016 -0.00030 -0.00004 -0.00035 2.61662 R46 2.77011 0.00011 -0.00008 0.00021 0.00014 2.77025 R47 2.06074 -0.00021 -0.00038 0.00012 -0.00025 2.06049 R48 2.04576 0.00004 0.00000 0.00007 0.00008 2.04583 A1 1.77350 0.00039 0.00251 0.00079 0.00332 1.77682 A2 1.78324 -0.00026 0.00031 -0.00077 -0.00047 1.78277 A3 1.98293 -0.00028 -0.00153 -0.00089 -0.00243 1.98050 A4 1.84093 0.00012 0.00095 0.00027 0.00121 1.84215 A5 1.96599 -0.00029 -0.00073 -0.00033 -0.00105 1.96493 A6 2.08298 0.00035 -0.00080 0.00095 0.00013 2.08311 A7 1.68491 0.00020 -0.00041 -0.00135 -0.00175 1.68316 A8 1.81945 -0.00054 -0.00159 0.00003 -0.00154 1.81791 A9 2.00344 -0.00008 -0.00100 0.00067 -0.00033 2.00311 A10 1.80418 -0.00025 0.00048 0.00066 0.00111 1.80530 A11 2.02792 0.00040 0.00010 0.00055 0.00062 2.02854 A12 2.07184 0.00020 0.00196 -0.00069 0.00127 2.07310 A13 1.83319 0.00002 0.00144 -0.00032 0.00111 1.83431 A14 1.76870 -0.00007 -0.00143 -0.00011 -0.00155 1.76715 A15 1.95137 -0.00024 -0.00149 -0.00086 -0.00235 1.94902 A16 1.78300 -0.00008 -0.00021 0.00032 0.00012 1.78311 A17 2.03988 0.00027 0.00105 0.00049 0.00155 2.04143 A18 2.05479 0.00006 0.00052 0.00041 0.00093 2.05572 A19 2.19563 -0.00242 -0.00718 -0.00149 -0.00867 2.18696 A20 2.16114 0.00024 0.00340 -0.00289 0.00052 2.16166 A21 2.10286 0.00024 0.00270 -0.00108 0.00162 2.10448 A22 1.93531 0.00005 0.00095 -0.00010 0.00085 1.93616 A23 1.94419 0.00051 0.00021 0.00018 0.00039 1.94458 A24 1.97050 -0.00018 0.00100 -0.00056 0.00044 1.97094 A25 1.95426 -0.00008 0.00089 -0.00038 0.00051 1.95477 A26 1.88587 -0.00013 -0.00045 -0.00002 -0.00047 1.88540 A27 1.89596 0.00000 -0.00014 0.00039 0.00024 1.89620 A28 1.92370 -0.00002 -0.00055 0.00040 -0.00000 1.92370 A29 2.26890 -0.00045 -0.00070 -0.00036 -0.00109 2.26781 A30 2.18148 0.00038 0.00089 0.00034 0.00119 2.18267 A31 1.82832 0.00006 0.00006 -0.00012 -0.00008 1.82824 A32 2.01552 0.00007 0.00001 0.00001 0.00008 2.01560 A33 2.13491 -0.00030 -0.00073 -0.00045 -0.00108 2.13384 A34 2.12856 0.00021 0.00006 0.00021 0.00039 2.12894 A35 2.12199 -0.00010 -0.00049 -0.00011 -0.00059 2.12141 A36 1.83597 -0.00008 -0.00010 -0.00004 -0.00015 1.83582 A37 1.90286 0.00014 0.00065 0.00030 0.00096 1.90382 A38 1.92534 0.00017 -0.00077 0.00187 0.00110 1.92645 A39 1.86181 -0.00016 0.00033 -0.00188 -0.00156 1.86025 A40 1.91594 -0.00026 -0.00023 -0.00043 -0.00065 1.91529 A41 1.95170 0.00011 -0.00032 0.00078 0.00047 1.95217 A42 1.90563 0.00001 0.00032 -0.00063 -0.00030 1.90533 A43 1.89980 -0.00030 -0.00090 -0.00040 -0.00132 1.89848 A44 1.83308 -0.00010 -0.00063 -0.00072 -0.00129 1.83179 A45 1.94259 0.00016 0.00063 0.00007 0.00069 1.94328 A46 1.99934 0.00037 0.00086 0.00102 0.00186 2.00120 A47 1.88602 -0.00003 0.00046 0.00047 0.00094 1.88697 A48 1.90362 -0.00011 -0.00042 -0.00048 -0.00091 1.90271 A49 1.92353 0.00008 0.00002 -0.00070 -0.00069 1.92284 A50 1.85035 0.00004 0.00022 -0.00014 0.00013 1.85048 A51 1.87013 -0.00006 0.00052 0.00064 0.00114 1.87127 A52 1.96269 -0.00013 -0.00031 -0.00062 -0.00095 1.96174 A53 1.91145 -0.00001 -0.00019 0.00060 0.00042 1.91187 A54 1.94270 0.00009 -0.00021 0.00024 0.00002 1.94272 A55 2.00088 -0.00004 -0.00044 0.00030 -0.00017 2.00072 A56 1.96928 0.00002 -0.00007 0.00004 -0.00006 1.96923 A57 1.94800 0.00001 0.00008 0.00008 0.00018 1.94818 A58 1.75651 -0.00001 -0.00072 0.00001 -0.00065 1.75586 A59 1.88545 0.00002 0.00067 -0.00078 -0.00012 1.88533 A60 1.89177 0.00000 0.00048 0.00033 0.00080 1.89257 A61 1.95499 0.00006 0.00010 -0.00016 -0.00007 1.95492 A62 1.87778 -0.00006 -0.00015 -0.00022 -0.00038 1.87741 A63 1.95033 0.00001 0.00019 -0.00036 -0.00016 1.95017 A64 1.75738 0.00001 0.00012 -0.00019 -0.00003 1.75735 A65 1.96180 -0.00005 -0.00034 0.00025 -0.00010 1.96170 A66 1.95144 0.00003 0.00008 0.00070 0.00076 1.95220 A67 2.27788 -0.00028 -0.00022 -0.00008 -0.00028 2.27759 A68 1.86780 0.00015 0.00008 0.00005 0.00014 1.86794 A69 2.13718 0.00013 0.00011 0.00002 0.00012 2.13729 A70 2.11053 -0.00001 0.00010 -0.00016 -0.00006 2.11047 A71 2.18677 -0.00004 -0.00036 0.00019 -0.00017 2.18660 A72 1.98588 0.00005 0.00024 -0.00003 0.00023 1.98612 A73 1.91640 -0.00007 -0.00001 -0.00001 -0.00002 1.91638 A74 2.26913 0.00015 0.00016 0.00000 0.00018 2.26931 A75 2.09764 -0.00008 -0.00019 0.00001 -0.00017 2.09747 A76 2.20747 -0.00007 0.00018 0.00008 0.00025 2.20772 A77 1.98403 0.00002 0.00018 0.00003 0.00022 1.98425 A78 2.09168 0.00005 -0.00037 -0.00011 -0.00047 2.09120 A79 1.97626 -0.00006 -0.00003 0.00014 0.00012 1.97638 A80 2.10312 0.00008 0.00025 -0.00013 0.00011 2.10323 A81 2.20368 -0.00002 -0.00019 -0.00003 -0.00023 2.20345 D1 -2.10720 -0.00015 0.01660 0.00937 0.02599 -2.08122 D2 2.27624 -0.00032 0.01476 0.00907 0.02384 2.30009 D3 0.00903 -0.00039 0.01660 0.00903 0.02560 0.03463 D4 -2.58718 -0.00002 -0.00943 -0.01335 -0.02277 -2.60995 D5 -0.73231 -0.00012 -0.00795 -0.01383 -0.02176 -0.75407 D6 1.56799 0.00022 -0.00876 -0.01261 -0.02139 1.54660 D7 2.63205 0.00033 -0.01475 0.01028 -0.00450 2.62756 D8 0.78430 -0.00005 -0.01793 0.00961 -0.00829 0.77601 D9 -1.44757 -0.00003 -0.01712 0.00908 -0.00805 -1.45562 D10 -2.44561 0.00016 -0.01875 -0.00828 -0.02704 -2.47266 D11 -0.60217 -0.00014 -0.01871 -0.00799 -0.02668 -0.62886 D12 1.69363 -0.00040 -0.01817 -0.00838 -0.02655 1.66708 D13 -2.87670 -0.00041 0.00862 0.00056 0.00917 -2.86753 D14 1.54996 0.00015 0.01027 0.00079 0.01106 1.56102 D15 -0.75121 -0.00020 0.00718 0.00072 0.00791 -0.74330 D16 0.84773 -0.00023 -0.02270 0.00384 -0.01885 0.82888 D17 2.60065 -0.00025 -0.02342 0.00260 -0.02084 2.57981 D18 -1.40752 0.00022 -0.02141 0.00343 -0.01796 -1.42549 D19 -2.05671 0.00024 0.02380 0.01489 0.03870 -2.01801 D20 2.37576 0.00034 0.02409 0.01468 0.03878 2.41454 D21 0.17220 0.00044 0.02519 0.01473 0.03991 0.21211 D22 1.36531 -0.00008 -0.01881 0.00590 -0.01291 1.35240 D23 -3.07772 -0.00017 -0.01999 0.00579 -0.01420 -3.09192 D24 -0.80873 0.00004 -0.01872 0.00695 -0.01177 -0.82051 D25 -2.56708 0.00011 -0.00808 0.00727 -0.00082 -2.56789 D26 1.82609 0.00013 -0.00913 0.00755 -0.00157 1.82451 D27 -0.43364 -0.00021 -0.01074 0.00633 -0.00441 -0.43805 D28 2.30783 -0.00023 -0.00774 -0.01556 -0.02329 2.28454 D29 0.20269 -0.00010 -0.00739 -0.01638 -0.02378 0.17891 D30 -1.86496 -0.00012 -0.00755 -0.01555 -0.02310 -1.88806 D31 1.46611 -0.00001 -0.00132 0.00067 -0.00067 1.46544 D32 -2.81993 -0.00003 -0.00259 0.00091 -0.00167 -2.82159 D33 -0.68464 -0.00001 -0.00195 0.00143 -0.00053 -0.68516 D34 -1.26667 -0.00002 -0.00403 0.00100 -0.00301 -1.26968 D35 3.10086 -0.00003 -0.00414 0.00143 -0.00274 3.09812 D36 0.95243 -0.00003 -0.00426 0.00093 -0.00333 0.94910 D37 -2.50409 -0.00032 -0.00398 -0.00220 -0.00618 -2.51027 D38 -0.35534 -0.00010 -0.00379 -0.00162 -0.00544 -0.36079 D39 1.70222 -0.00020 -0.00435 -0.00258 -0.00692 1.69530 D40 2.02711 -0.00004 0.00312 0.00012 0.00324 2.03035 D41 -0.10125 0.00005 0.00334 0.00135 0.00471 -0.09654 D42 -2.17755 -0.00004 0.00321 0.00083 0.00404 -2.17351 D43 0.37236 -0.00009 0.00147 0.00209 0.00358 0.37594 D44 -1.67329 0.00000 0.00235 0.00264 0.00497 -1.66832 D45 2.48429 -0.00009 0.00197 0.00223 0.00420 2.48848 D46 -2.88682 -0.00011 0.00367 0.00017 0.00386 -2.88296 D47 1.35072 -0.00002 0.00456 0.00072 0.00525 1.35597 D48 -0.77489 -0.00011 0.00417 0.00030 0.00448 -0.77042 D49 -0.13061 -0.00004 -0.00011 0.00011 0.00000 -0.13061 D50 3.03880 0.00002 0.00078 0.00039 0.00117 3.03997 D51 3.11053 -0.00005 -0.00203 0.00171 -0.00032 3.11021 D52 -0.00324 0.00001 -0.00115 0.00199 0.00085 -0.00239 D53 -3.04157 0.00002 -0.00032 -0.00065 -0.00097 -3.04254 D54 0.11633 0.00005 -0.00135 0.00010 -0.00125 0.11509 D55 0.00695 -0.00003 0.00137 -0.00220 -0.00083 0.00612 D56 -3.11833 -0.00000 0.00034 -0.00145 -0.00111 -3.11944 D57 -3.09781 0.00016 0.00217 0.00193 0.00411 -3.09370 D58 0.01226 0.00009 0.00117 0.00161 0.00278 0.01504 D59 -0.05278 -0.00007 -0.00190 -0.00068 -0.00261 -0.05539 D60 3.05728 -0.00013 -0.00291 -0.00100 -0.00394 3.05334 D61 -0.02956 -0.00012 -0.00154 -0.00179 -0.00333 -0.03289 D62 3.10785 -0.00014 -0.00260 -0.00029 -0.00289 3.10497 D63 -3.07497 0.00013 0.00264 0.00085 0.00346 -3.07151 D64 0.06244 0.00011 0.00158 0.00235 0.00390 0.06634 D65 -3.12346 -0.00011 -0.00014 -0.00053 -0.00067 -3.12413 D66 0.01957 -0.00003 0.00087 -0.00070 0.00017 0.01975 D67 0.01264 0.00009 0.00049 0.00139 0.00187 0.01452 D68 -3.12454 0.00011 0.00161 -0.00019 0.00140 -3.12313 D69 0.00518 -0.00003 0.00019 -0.00006 0.00013 0.00531 D70 -3.13081 0.00009 0.00168 0.00008 0.00177 -3.12905 D71 -0.00751 0.00004 -0.00097 0.00141 0.00044 -0.00707 D72 3.11665 0.00001 0.00013 0.00061 0.00074 3.11739 D73 0.76448 -0.00017 -0.00796 -0.00601 -0.01399 0.75049 D74 2.82489 -0.00015 -0.00786 -0.00705 -0.01489 2.81000 D75 -1.28869 -0.00014 -0.00850 -0.00673 -0.01522 -1.30391 D76 2.87537 -0.00003 -0.00863 -0.00378 -0.01243 2.86294 D77 -1.34740 -0.00002 -0.00852 -0.00483 -0.01334 -1.36074 D78 0.82221 -0.00000 -0.00916 -0.00451 -0.01367 0.80854 D79 -1.28998 -0.00012 -0.00858 -0.00435 -0.01295 -1.30294 D80 0.77043 -0.00011 -0.00847 -0.00540 -0.01385 0.75657 D81 2.94003 -0.00009 -0.00911 -0.00508 -0.01419 2.92585 D82 2.78161 0.00008 0.00181 0.00139 0.00321 2.78481 D83 0.66331 0.00008 0.00258 0.00119 0.00379 0.66709 D84 -1.31763 0.00007 0.00213 0.00109 0.00322 -1.31440 D85 -1.41817 -0.00014 0.00076 0.00099 0.00175 -1.41642 D86 2.74671 -0.00014 0.00153 0.00079 0.00233 2.74904 D87 0.76578 -0.00015 0.00107 0.00069 0.00176 0.76755 D88 0.69781 -0.00000 0.00163 0.00194 0.00356 0.70137 D89 -1.42049 0.00000 0.00240 0.00174 0.00414 -1.41636 D90 2.88176 -0.00001 0.00195 0.00164 0.00358 2.88534 D91 -1.48095 0.00005 -0.00135 -0.00015 -0.00149 -1.48244 D92 0.51014 0.00002 -0.00141 -0.00057 -0.00196 0.50817 D93 2.58932 0.00004 -0.00140 0.00026 -0.00114 2.58818 D94 2.69911 0.00001 -0.00134 0.00117 -0.00018 2.69893 D95 -1.59299 -0.00002 -0.00140 0.00075 -0.00065 -1.59364 D96 0.48619 -0.00001 -0.00139 0.00157 0.00018 0.48637 D97 0.54687 0.00006 -0.00070 0.00065 -0.00005 0.54682 D98 2.53795 0.00002 -0.00077 0.00023 -0.00052 2.53744 D99 -1.66605 0.00004 -0.00076 0.00106 0.00031 -1.66574 D100 -0.78432 -0.00000 0.00044 -0.00126 -0.00082 -0.78514 D101 -2.83309 -0.00005 0.00033 -0.00091 -0.00059 -2.83368 D102 1.36342 -0.00001 0.00063 -0.00141 -0.00079 1.36264 D103 1.35621 -0.00004 -0.00056 -0.00088 -0.00145 1.35476 D104 -0.69256 -0.00009 -0.00067 -0.00054 -0.00122 -0.69378 D105 -2.77923 -0.00006 -0.00037 -0.00103 -0.00142 -2.78065 D106 -2.95085 -0.00003 0.00004 -0.00164 -0.00159 -2.95244 D107 1.28356 -0.00007 -0.00007 -0.00129 -0.00136 1.28220 D108 -0.80311 -0.00004 0.00022 -0.00179 -0.00156 -0.80467 D109 -0.00105 0.00001 0.00064 -0.00128 -0.00064 -0.00169 D110 3.13558 -0.00009 -0.00068 -0.00140 -0.00209 3.13349 D111 -3.11757 0.00007 0.00144 -0.00102 0.00042 -3.11715 D112 0.01906 -0.00003 0.00013 -0.00114 -0.00102 0.01803 D113 -0.03880 -0.00004 -0.00170 0.00027 -0.00143 -0.04023 D114 3.10889 0.00009 -0.00007 0.00042 0.00035 3.10924 D115 3.10128 -0.00013 -0.00276 0.00045 -0.00231 3.09897 D116 -0.03421 -0.00000 -0.00114 0.00060 -0.00054 -0.03475 Item Value Threshold Converged? Maximum Force 0.002420 0.002500 YES RMS Force 0.000323 0.001667 YES Maximum Displacement 0.095366 0.010000 NO RMS Displacement 0.018444 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.899410 0.000000 3 P 2.880614 5.459575 0.000000 4 O 1.604670 1.659458 4.024422 0.000000 5 O 1.640750 3.865857 1.623951 2.518776 0.000000 6 O 3.897178 1.604546 6.449196 2.434235 4.934435 7 O 1.581616 3.924907 3.156237 2.478788 2.566065 8 O 3.113955 1.596411 5.913361 2.568723 4.459586 9 O 3.843151 6.204443 1.595743 5.032401 2.556088 10 O 3.947409 6.108181 1.591018 4.638622 2.485300 11 O 9.323155 7.096990 11.691086 7.870185 10.298271 12 O 8.577619 6.141450 10.669520 6.984810 9.213010 13 O 6.044919 4.207551 8.172851 4.550306 6.831837 14 O 1.483437 3.154953 3.648170 2.583018 2.600378 15 O 3.754760 1.471552 5.843131 2.639223 4.229847 16 O 3.101298 5.958619 1.488357 4.448798 2.576332 17 O 8.284903 8.265360 10.120763 7.846882 9.486355 18 N 7.321324 5.951778 9.458983 6.080520 8.305100 19 N 5.143845 4.381431 7.409856 4.189826 6.323736 20 N 5.993561 6.131992 7.970456 5.623150 7.255378 21 N 8.664320 7.766747 10.680694 7.689451 9.734465 22 C 5.291098 2.650276 7.824094 3.820966 6.271642 23 C 7.298505 5.489268 9.454323 5.866083 8.163729 24 C 6.164196 3.772496 8.418308 4.590103 6.932137 25 C 7.928620 5.709345 10.320816 6.471603 8.911657 26 C 7.637131 5.124815 9.959357 6.086207 8.463203 27 C 6.482464 5.519970 8.650541 5.446373 7.587208 28 C 7.271426 7.094832 9.225634 6.717982 8.477722 29 C 7.430192 6.762259 9.484631 6.576066 8.567435 30 C 4.931374 4.864192 7.094472 4.397399 6.211851 31 C 8.568864 7.325716 10.628764 7.403690 9.560125 32 H 2.148740 4.817157 2.661379 3.322628 2.629731 33 H 2.655778 2.163757 5.336695 2.649824 3.995408 34 H 4.621438 6.906949 2.153150 5.364566 3.305222 35 H 3.849370 6.239028 2.169021 5.189295 2.898876 36 H 9.595852 7.509563 12.015190 8.221986 10.665505 37 H 8.640441 6.116956 10.648005 7.039434 9.164557 38 H 4.540203 3.473267 6.876430 3.382902 5.657856 39 H 5.545184 2.675124 8.021115 4.121888 6.414306 40 H 5.741251 3.246410 8.433329 4.415192 6.915671 41 H 8.037126 6.283555 9.992762 6.577946 8.748835 42 H 6.165339 3.825843 8.167109 4.560987 6.686321 43 H 7.568838 5.378802 10.124979 6.212418 8.710681 44 H 7.925201 5.219906 10.369687 6.417745 8.816011 45 H 3.963296 4.294635 6.171785 3.663550 5.313687 46 H 9.456652 8.046350 11.481308 8.209809 10.382232 6 7 8 9 10 6 O 0.000000 7 O 4.412243 0.000000 8 O 2.512661 4.026561 0.000000 9 O 7.433729 4.478293 6.546205 0.000000 10 O 6.917519 4.113345 6.889356 2.479462 0.000000 11 O 5.574956 9.354674 7.617116 12.849115 11.833108 12 O 4.872260 8.947265 7.105446 11.671199 10.613225 13 O 2.690276 6.100984 5.161943 9.376034 8.234402 14 O 4.420161 2.646191 2.717206 4.107630 4.975915 15 O 2.612846 5.035277 2.641220 6.318136 6.328108 16 O 6.785224 2.700892 6.146404 2.629741 2.637081 17 O 7.143590 7.154762 8.136191 11.586713 10.558474 18 N 4.383408 6.920139 6.497680 10.821189 9.586581 19 N 3.122590 4.592811 4.663563 8.769360 7.809739 20 N 5.208330 4.921663 5.983238 9.389017 8.530505 21 N 6.284939 7.915652 8.049689 12.139524 10.858482 22 C 1.445534 5.850131 3.357176 8.734282 8.226314 23 C 3.906834 7.195232 6.251617 10.710996 9.508019 24 C 2.422691 6.564556 4.760523 9.436002 8.553541 25 C 4.174714 8.011423 6.273518 11.460843 10.510235 26 C 3.784057 8.003878 5.900351 10.960513 10.095724 27 C 4.082412 5.898346 5.863492 10.045869 8.922087 28 C 5.939920 6.246551 7.051881 10.681434 9.652378 29 C 5.391931 6.622994 6.944951 10.933407 9.776111 30 C 3.947590 4.054764 4.835877 8.480308 7.654597 31 C 5.762397 8.022814 7.787792 12.042371 10.721086 32 H 5.387811 0.995324 4.889270 4.004574 3.700173 33 H 3.339170 3.689417 0.989693 5.842673 6.469697 34 H 7.610659 4.494166 7.646628 3.033720 0.972416 35 H 7.551181 4.540496 6.347395 0.973580 3.368387 36 H 5.961391 9.503098 7.880672 13.219000 12.220793 37 H 5.038616 9.163165 7.164005 11.548326 10.556071 38 H 2.167123 4.262974 3.978537 8.170194 7.248946 39 H 2.094993 6.357424 3.382805 8.756526 8.442910 40 H 2.047111 6.161905 3.466247 9.365782 8.961733 41 H 4.755716 7.923250 7.190093 11.265067 9.883186 42 H 2.791304 6.703804 5.075373 9.115590 8.152920 43 H 3.879394 7.630525 5.677893 11.243781 10.477358 44 H 4.055477 8.426680 5.813728 11.263703 10.618253 45 H 3.721204 3.060769 4.151989 7.509497 6.874114 46 H 6.455318 8.982350 8.593089 12.880799 11.488846 11 12 13 14 15 11 O 0.000000 12 O 2.703505 0.000000 13 O 3.604881 3.073698 0.000000 14 O 9.898955 9.231204 6.894694 0.000000 15 O 7.580427 6.149123 4.836489 3.892191 0.000000 16 O 11.879113 11.180966 8.449048 3.796841 6.643269 17 O 7.262978 8.863656 6.438804 8.966673 9.634050 18 N 3.213688 4.304627 2.333588 8.161881 6.882529 19 N 5.183638 5.736321 2.838915 5.935784 5.649086 20 N 6.948123 7.983558 5.174560 6.665423 7.546816 21 N 4.589685 6.339533 4.562326 9.485781 8.872445 22 C 4.534235 3.758782 2.437404 5.665327 3.132693 23 C 2.480991 2.879046 1.417628 8.112292 6.155513 24 C 3.652056 2.455432 1.443599 6.802349 4.069300 25 C 1.402887 2.380698 2.349712 8.509712 6.252938 26 C 2.449833 1.412882 2.389889 8.173660 5.328533 27 C 4.369508 5.383783 2.841312 7.296317 6.669522 28 C 6.419411 7.816527 5.275738 7.990775 8.443431 29 C 5.055805 6.492820 4.173956 8.222002 7.980946 30 C 6.425114 7.107184 4.192956 5.650386 6.266882 31 C 3.456631 5.102062 3.663312 9.415777 8.275721 32 H 10.298721 9.871245 7.009727 3.059221 5.821367 33 H 8.578430 8.036496 5.992944 1.873757 3.045862 34 H 12.361830 11.236801 8.766078 5.676608 7.220391 35 H 13.059070 11.983698 9.675619 3.768875 6.404050 36 H 0.969982 3.659234 4.074411 10.145868 8.136310 37 H 3.612450 0.969692 3.614261 9.252965 5.892863 38 H 5.130807 5.223290 2.257479 5.357967 4.677289 39 H 5.150832 4.011004 3.364572 5.745246 2.665641 40 H 4.211193 4.088997 2.839168 5.971211 3.934910 41 H 2.618946 2.705893 2.084228 8.947003 6.810912 42 H 4.431267 2.568781 2.054163 6.879744 3.790139 43 H 2.077522 3.317524 2.702708 8.012124 6.079814 44 H 2.892909 2.087160 3.309328 8.273422 5.308374 45 H 7.159732 7.563179 4.609710 4.633089 5.737980 46 H 3.137137 4.895902 4.112250 10.317636 8.873507 16 17 18 19 20 16 O 0.000000 17 O 9.377285 0.000000 18 N 9.400611 4.604777 0.000000 19 N 7.186166 4.075526 2.492183 0.000000 20 N 7.299206 2.306618 4.099993 2.381797 0.000000 21 N 10.338950 3.059899 2.255756 3.568474 3.769014 22 C 8.220395 7.599119 4.211414 3.724221 5.942830 23 C 9.619635 6.026718 1.452703 3.200607 5.259463 24 C 8.862680 7.607619 3.524043 3.854778 6.221265 25 C 10.528503 6.765794 2.522625 4.047642 6.048646 26 C 10.375065 8.022171 3.691162 4.742949 6.985846 27 C 8.427108 3.607136 1.374815 1.369484 2.741783 28 C 8.603566 1.217984 3.610649 2.858774 1.430515 29 C 9.078509 2.386455 2.218585 2.414152 2.426448 30 C 6.607848 3.470595 3.660077 1.378846 1.288090 31 C 10.468662 4.270806 1.395779 3.546605 4.500845 32 H 1.837652 7.666216 7.767821 5.452393 5.518924 33 H 5.532573 8.557437 7.290173 5.276126 6.333901 34 H 2.722892 10.625529 9.953359 8.182850 8.699496 35 H 2.821991 11.669948 11.076372 8.921189 9.442523 36 H 12.087703 6.687772 3.122378 5.126633 6.614325 37 H 11.278199 9.692771 5.154742 6.355862 8.670568 38 H 6.838673 5.087354 2.810512 1.014424 3.283969 39 H 8.560415 8.662000 5.253756 4.785147 6.956742 40 H 8.676510 7.121237 4.028827 3.562020 5.589643 41 H 10.219527 6.607936 2.074562 4.085157 6.041748 42 H 8.775765 8.435565 4.323753 4.593041 6.972496 43 H 10.237980 6.310105 2.655094 3.655340 5.507916 44 H 10.811529 8.630849 4.543062 5.368451 7.545414 45 H 5.654546 4.363995 4.543896 2.073211 2.060288 46 H 11.395489 5.191242 2.157402 4.540105 5.579545 21 22 23 24 25 21 N 0.000000 22 C 6.265078 0.000000 23 C 3.636653 3.402124 0.000000 24 C 5.756495 1.528239 2.346970 0.000000 25 C 4.393133 3.194429 1.543454 2.374292 0.000000 26 C 5.785402 2.555791 2.369813 1.547363 1.536546 27 C 2.264463 4.295299 2.562146 4.037589 3.498930 28 C 2.582602 6.414911 4.980516 6.434364 5.769053 29 C 1.383118 5.620876 3.645133 5.379115 4.481053 30 C 4.072769 4.783329 4.551373 5.144309 5.344346 31 C 1.304963 5.537213 2.527436 4.800425 3.315200 32 H 8.640697 6.829856 8.092989 7.510785 8.966093 33 H 8.743306 4.308542 7.120234 5.664598 7.225963 34 H 11.071664 8.942339 9.977724 9.207904 11.065003 35 H 12.357667 8.844232 10.998111 9.682928 11.659717 36 H 4.050846 5.024864 2.837665 4.309643 1.936780 37 H 7.252602 3.911008 3.706566 2.724535 3.234331 38 H 4.357317 2.896936 3.041158 3.101495 3.845332 39 H 7.329545 1.094406 4.321082 2.159381 3.923122 40 H 5.878325 1.094500 3.436484 2.185992 2.941688 41 H 3.961194 4.236585 1.096692 2.929939 2.165206 42 H 6.577114 2.157535 3.088597 1.095281 3.291123 43 H 4.309139 2.952032 2.154874 2.685774 1.100226 44 H 6.532144 2.643121 3.348566 2.213649 2.197291 45 H 5.155875 4.795811 5.231072 5.383341 5.969952 46 H 2.132056 6.053142 2.794213 5.124944 3.397967 26 27 28 29 30 26 C 0.000000 27 C 4.546545 0.000000 28 C 6.938599 2.471222 0.000000 29 C 5.722787 1.384656 1.465953 0.000000 30 C 6.070076 2.324160 2.373543 2.707030 0.000000 31 C 4.682155 2.194416 3.576339 2.135759 4.443337 32 H 8.965296 6.717114 6.852825 7.343705 4.802059 33 H 6.860751 6.552108 7.520357 7.565683 5.240870 34 H 10.741999 9.247526 9.795237 9.997947 7.934793 35 H 11.181881 10.241119 10.785582 11.106868 8.555370 36 H 3.259212 4.177597 5.951654 4.628285 6.253669 37 H 1.952569 6.152861 8.609748 7.328760 7.711136 38 H 4.216864 2.094656 3.871017 3.337913 2.100441 39 H 2.946314 5.388929 7.482650 6.709223 5.775371 40 H 2.709583 4.033758 5.990903 5.240172 4.544604 41 H 2.764451 3.332451 5.637787 4.240143 5.405604 42 H 2.196766 4.854412 7.249301 6.209246 5.843578 43 H 2.154239 3.251916 5.318798 4.190159 4.825615 44 H 1.099653 5.277263 7.561975 6.424404 6.616341 45 H 6.479604 3.283604 3.367056 3.795741 1.090364 46 H 4.738556 3.222726 4.604817 3.193455 5.507935 31 32 33 34 35 31 C 0.000000 32 H 8.816474 0.000000 33 H 8.565679 4.427453 0.000000 34 H 11.011287 3.934156 7.222229 0.000000 35 H 12.303678 4.072450 5.544785 3.886188 0.000000 36 H 3.068704 10.435488 8.823974 12.710487 13.395248 37 H 6.028376 10.075027 8.069611 11.227786 11.872254 38 H 4.081812 5.187767 4.643244 7.714921 8.346160 39 H 6.558003 7.311408 4.299513 9.233524 8.835717 40 H 5.248212 7.156838 4.449879 9.645586 9.394623 41 H 2.723771 8.778911 8.043775 10.317821 11.627556 42 H 5.582677 7.600366 5.903280 8.837193 9.437954 43 H 3.482129 8.600804 6.629231 11.042155 11.356656 44 H 5.497506 9.406788 6.791607 11.320328 11.411314 45 H 5.456366 3.825097 4.401805 7.187198 7.532440 46 H 1.082607 9.783103 9.413406 11.788208 13.176415 36 37 38 39 40 36 H 0.000000 37 H 4.573431 0.000000 38 H 5.254977 5.727814 0.000000 39 H 5.726801 3.913748 3.925943 0.000000 40 H 4.537091 4.397564 2.960774 1.783878 0.000000 41 H 3.084375 3.545051 3.934085 5.051129 4.407813 42 H 5.185345 2.504750 3.745755 2.405142 3.073273 43 H 2.209412 4.061462 3.535415 3.732735 2.348076 44 H 3.632184 2.309067 4.824282 2.714304 2.614061 45 H 7.071504 8.061784 2.359025 5.674604 4.654847 46 H 2.764661 5.847167 4.963443 7.002510 5.803403 41 42 43 44 45 41 H 0.000000 42 H 3.380444 0.000000 43 H 3.048173 3.748784 0.000000 44 H 3.824913 2.803914 2.432172 0.000000 45 H 6.107379 5.978726 5.420856 6.948485 0.000000 46 H 2.629056 5.836849 3.802338 5.564140 6.502351 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.263872 0.047067 -0.602263 2 15 0 1.145423 -1.895491 -0.983342 3 15 0 5.563329 0.588498 1.046157 4 8 0 1.941764 -0.723586 -0.119467 5 8 0 4.338145 -0.364025 0.567781 6 8 0 -0.338985 -1.438513 -0.580513 7 8 0 2.889379 1.557943 -0.322053 8 8 0 1.280440 -1.420987 -2.501613 9 8 0 6.888138 -0.208189 0.650473 10 8 0 5.512095 0.391149 2.624056 11 8 0 -5.861401 -1.717605 0.130227 12 8 0 -4.281539 -3.509677 1.395711 13 8 0 -2.438965 -1.072400 1.060714 14 8 0 3.717808 -0.350301 -1.957484 15 8 0 1.517223 -3.276521 -0.636949 16 8 0 5.423683 1.971852 0.515086 17 8 0 -3.346757 5.038720 -0.752659 18 7 0 -3.891049 0.734115 0.789448 19 7 0 -1.697601 1.349912 -0.220777 20 7 0 -1.538825 3.617537 -0.931849 21 7 0 -4.886113 2.746099 0.565390 22 6 0 -1.462950 -2.323108 -0.789709 23 6 0 -3.804107 -0.690227 1.061544 24 6 0 -2.290462 -2.391471 0.493283 25 6 0 -4.470397 -1.590570 -0.000385 26 6 0 -3.725666 -2.912503 0.242184 27 6 0 -2.987392 1.573294 0.181747 28 6 0 -2.885144 3.927989 -0.561150 29 6 0 -3.604421 2.805735 0.048936 30 6 0 -1.044437 2.441731 -0.752310 31 6 0 -5.024225 1.522247 0.996712 32 1 0 3.702806 2.093964 -0.117872 33 1 0 2.211252 -1.164000 -2.718501 34 1 0 5.779257 1.195565 3.100639 35 1 0 7.096183 -0.150380 -0.298860 36 1 0 -6.274717 -0.957616 -0.308467 37 1 0 -3.849121 -4.365405 1.540785 38 1 0 -1.223394 0.468709 -0.054447 39 1 0 -1.114417 -3.325091 -1.058555 40 1 0 -2.037285 -1.906744 -1.623201 41 1 0 -4.271244 -0.880495 2.035358 42 1 0 -1.767800 -3.006070 1.234047 43 1 0 -4.189535 -1.210199 -0.993829 44 1 0 -3.782450 -3.580247 -0.629670 45 1 0 -0.009194 2.240766 -1.029398 46 1 0 -5.897627 1.110913 1.486622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1830540 0.0655880 0.0538719 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4074.6654584830 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50162403 A.U. after 11 cycles Convg = 0.7167D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001321032 RMS 0.000216985 Step number 42 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+00 RLast= 1.28D-01 DXMaxT set to 7.99D-01 Eigenvalues --- 0.00117 0.00303 0.00451 0.00578 0.00763 Eigenvalues --- 0.01065 0.01243 0.01309 0.01438 0.01771 Eigenvalues --- 0.02122 0.02180 0.02305 0.02386 0.02470 Eigenvalues --- 0.02602 0.02690 0.02875 0.02983 0.03279 Eigenvalues --- 0.03592 0.03744 0.04375 0.04477 0.04725 Eigenvalues --- 0.05229 0.05312 0.05385 0.05492 0.05522 Eigenvalues --- 0.05601 0.05675 0.05868 0.06009 0.06223 Eigenvalues --- 0.06481 0.07295 0.07430 0.07723 0.08175 Eigenvalues --- 0.09187 0.09788 0.11728 0.12785 0.13369 Eigenvalues --- 0.13684 0.13782 0.14576 0.14775 0.15324 Eigenvalues --- 0.15464 0.15763 0.15905 0.15986 0.16004 Eigenvalues --- 0.16005 0.16029 0.16097 0.16295 0.16448 Eigenvalues --- 0.16782 0.17163 0.17318 0.17625 0.18130 Eigenvalues --- 0.20002 0.20218 0.20790 0.21609 0.21923 Eigenvalues --- 0.22210 0.22623 0.23177 0.23781 0.23948 Eigenvalues --- 0.24409 0.24924 0.24996 0.25033 0.25359 Eigenvalues --- 0.25986 0.26623 0.27275 0.27788 0.28880 Eigenvalues --- 0.32713 0.33912 0.34043 0.34248 0.34263 Eigenvalues --- 0.34327 0.34392 0.35881 0.38345 0.39422 Eigenvalues --- 0.39894 0.41318 0.41667 0.43024 0.44277 Eigenvalues --- 0.46004 0.46616 0.50048 0.51058 0.51109 Eigenvalues --- 0.51499 0.53040 0.54484 0.55732 0.56586 Eigenvalues --- 0.59555 0.59693 0.61011 0.61749 0.65387 Eigenvalues --- 0.67030 0.68668 0.76974 0.77339 0.79134 Eigenvalues --- 0.81502 0.90973 0.93557 0.95165 0.95450 Eigenvalues --- 0.96329 0.98913 0.99506 0.99995 1.01238 Eigenvalues --- 1.01984 1.076371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.396 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.13890 -0.55075 -0.97135 -0.07482 0.38200 DIIS coeff's: 0.06668 -0.09120 0.11670 -0.16956 0.00998 DIIS coeff's: 0.20274 -0.04519 -0.11125 0.02563 -0.03727 DIIS coeff's: 0.17707 0.06791 -0.11132 0.04401 -0.06892 Cosine: 0.597 > 0.500 Length: 2.528 GDIIS step was calculated using 20 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.03125709 RMS(Int)= 0.00031050 Iteration 2 RMS(Cart)= 0.00051686 RMS(Int)= 0.00002768 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03239 -0.00049 0.00033 0.00036 0.00069 3.03308 R2 3.10057 -0.00104 -0.00372 0.00012 -0.00360 3.09697 R3 2.98882 0.00076 0.00239 0.00074 0.00313 2.99195 R4 2.80329 0.00002 -0.00068 0.00016 -0.00052 2.80277 R5 3.13592 0.00007 0.00041 0.00033 0.00073 3.13665 R6 3.03215 0.00094 -0.00048 0.00042 -0.00006 3.03209 R7 3.01678 -0.00107 0.00028 -0.00020 0.00008 3.01686 R8 2.78083 -0.00002 -0.00004 0.00002 -0.00002 2.78081 R9 3.06882 0.00128 0.00150 0.00137 0.00287 3.07169 R10 3.01552 -0.00023 -0.00118 0.00030 -0.00088 3.01464 R11 3.00659 0.00007 -0.00077 0.00037 -0.00040 3.00619 R12 2.81259 -0.00057 -0.00038 -0.00024 -0.00062 2.81197 R13 2.73166 -0.00035 -0.00003 -0.00039 -0.00042 2.73125 R14 1.88089 -0.00132 -0.00248 -0.00038 -0.00286 1.87803 R15 1.87025 -0.00012 -0.00141 -0.00047 -0.00189 1.86836 R16 1.83980 0.00010 -0.00006 0.00028 0.00022 1.84002 R17 1.83760 0.00005 -0.00012 0.00017 0.00005 1.83765 R18 2.65107 0.00008 0.00046 -0.00018 0.00027 2.65134 R19 1.83300 0.00003 0.00007 -0.00001 0.00006 1.83306 R20 2.66996 0.00022 0.00043 0.00029 0.00072 2.67068 R21 1.83245 -0.00000 -0.00001 -0.00001 -0.00002 1.83243 R22 2.67893 0.00022 0.00095 -0.00014 0.00081 2.67974 R23 2.72801 0.00011 -0.00062 -0.00001 -0.00063 2.72738 R24 2.30166 -0.00001 0.00013 -0.00011 0.00002 2.30168 R25 2.74521 0.00005 -0.00127 0.00026 -0.00100 2.74421 R26 2.59802 -0.00016 -0.00015 0.00017 -0.00001 2.59802 R27 2.63764 0.00001 -0.00040 0.00029 -0.00012 2.63752 R28 2.58795 -0.00006 0.00007 0.00010 0.00014 2.58809 R29 2.60564 0.00008 -0.00074 0.00046 -0.00029 2.60535 R30 1.91698 -0.00004 0.00009 -0.00012 -0.00003 1.91696 R31 2.70328 0.00008 0.00028 0.00021 0.00051 2.70379 R32 2.43414 0.00004 0.00069 -0.00022 0.00048 2.43461 R33 2.61371 0.00003 0.00011 0.00015 0.00029 2.61401 R34 2.46602 0.00003 0.00024 -0.00013 0.00013 2.46615 R35 2.88795 0.00018 0.00081 0.00024 0.00106 2.88901 R36 2.06813 0.00002 -0.00010 0.00009 -0.00001 2.06812 R37 2.06830 -0.00001 -0.00019 -0.00009 -0.00028 2.06802 R38 2.91671 -0.00003 -0.00028 0.00004 -0.00024 2.91647 R39 2.07245 -0.00001 -0.00005 0.00004 -0.00001 2.07244 R40 2.92409 -0.00016 -0.00043 0.00019 -0.00023 2.92386 R41 2.06978 0.00001 0.00020 -0.00009 0.00011 2.06989 R42 2.90365 -0.00014 -0.00005 -0.00020 -0.00024 2.90341 R43 2.07913 -0.00001 -0.00030 0.00025 -0.00005 2.07908 R44 2.07804 -0.00000 0.00008 -0.00012 -0.00004 2.07801 R45 2.61662 -0.00004 -0.00031 -0.00011 -0.00042 2.61620 R46 2.77025 0.00007 0.00002 0.00019 0.00024 2.77049 R47 2.06049 -0.00012 -0.00066 0.00027 -0.00039 2.06010 R48 2.04583 0.00001 -0.00002 0.00002 0.00000 2.04583 A1 1.77682 0.00049 0.00203 -0.00028 0.00173 1.77855 A2 1.78277 -0.00029 -0.00231 -0.00055 -0.00287 1.77990 A3 1.98050 0.00018 0.00023 0.00075 0.00097 1.98147 A4 1.84215 -0.00033 -0.00026 -0.00004 -0.00033 1.84182 A5 1.96493 -0.00011 -0.00019 0.00036 0.00017 1.96510 A6 2.08311 0.00010 0.00063 -0.00033 0.00031 2.08342 A7 1.68316 -0.00021 -0.00063 0.00024 -0.00038 1.68278 A8 1.81791 0.00020 -0.00047 -0.00019 -0.00068 1.81723 A9 2.00311 0.00000 -0.00002 0.00080 0.00081 2.00391 A10 1.80530 -0.00004 -0.00085 -0.00099 -0.00183 1.80347 A11 2.02854 0.00024 0.00287 0.00047 0.00337 2.03191 A12 2.07310 -0.00019 -0.00112 -0.00036 -0.00148 2.07162 A13 1.83431 0.00005 -0.00057 0.00067 0.00009 1.83440 A14 1.76715 -0.00005 0.00054 -0.00132 -0.00078 1.76637 A15 1.94902 -0.00026 -0.00240 0.00084 -0.00156 1.94746 A16 1.78311 -0.00007 0.00032 -0.00055 -0.00024 1.78287 A17 2.04143 0.00014 0.00116 -0.00032 0.00084 2.04228 A18 2.05572 0.00017 0.00091 0.00052 0.00142 2.05715 A19 2.18696 -0.00024 -0.00733 -0.00099 -0.00832 2.17864 A20 2.16166 -0.00086 -0.00253 -0.00217 -0.00469 2.15696 A21 2.10448 0.00016 0.00201 -0.00030 0.00171 2.10619 A22 1.93616 -0.00005 -0.00131 0.00021 -0.00110 1.93506 A23 1.94458 0.00019 0.00199 -0.00064 0.00135 1.94593 A24 1.97094 -0.00009 -0.00126 -0.00050 -0.00176 1.96918 A25 1.95477 -0.00008 -0.00054 -0.00047 -0.00100 1.95376 A26 1.88540 -0.00006 -0.00052 0.00010 -0.00042 1.88498 A27 1.89620 -0.00005 0.00024 -0.00040 -0.00015 1.89605 A28 1.92370 -0.00005 -0.00086 0.00004 -0.00084 1.92286 A29 2.26781 0.00012 -0.00121 0.00009 -0.00097 2.26684 A30 2.18267 -0.00012 0.00058 -0.00010 0.00063 2.18330 A31 1.82824 -0.00000 -0.00005 -0.00005 -0.00005 1.82818 A32 2.01560 0.00005 0.00002 0.00024 0.00035 2.01595 A33 2.13384 -0.00018 -0.00158 -0.00064 -0.00199 2.13184 A34 2.12894 0.00011 -0.00021 0.00029 0.00031 2.12925 A35 2.12141 -0.00003 -0.00062 0.00043 -0.00020 2.12121 A36 1.83582 -0.00003 -0.00016 0.00020 0.00004 1.83585 A37 1.90382 0.00035 -0.00019 0.00149 0.00131 1.90513 A38 1.92645 -0.00005 0.00076 0.00087 0.00164 1.92809 A39 1.86025 -0.00012 -0.00050 -0.00108 -0.00158 1.85867 A40 1.91529 -0.00023 -0.00117 0.00014 -0.00100 1.91429 A41 1.95217 0.00002 0.00117 -0.00079 0.00037 1.95254 A42 1.90533 0.00003 -0.00005 -0.00064 -0.00069 1.90464 A43 1.89848 0.00005 -0.00062 -0.00031 -0.00094 1.89754 A44 1.83179 -0.00007 -0.00144 -0.00003 -0.00148 1.83031 A45 1.94328 0.00004 0.00146 -0.00051 0.00095 1.94423 A46 2.00120 0.00011 0.00199 -0.00043 0.00157 2.00277 A47 1.88697 -0.00012 0.00020 0.00027 0.00047 1.88744 A48 1.90271 -0.00001 -0.00154 0.00096 -0.00057 1.90213 A49 1.92284 0.00023 0.00026 -0.00075 -0.00049 1.92234 A50 1.85048 -0.00005 0.00051 0.00001 0.00052 1.85100 A51 1.87127 -0.00005 0.00084 0.00013 0.00097 1.87225 A52 1.96174 -0.00013 -0.00048 0.00013 -0.00034 1.96140 A53 1.91187 -0.00009 -0.00124 0.00058 -0.00067 1.91120 A54 1.94272 0.00009 0.00026 -0.00015 0.00010 1.94283 A55 2.00072 -0.00001 -0.00049 0.00067 0.00018 2.00090 A56 1.96923 -0.00007 0.00024 -0.00051 -0.00027 1.96896 A57 1.94818 -0.00000 -0.00004 0.00025 0.00021 1.94839 A58 1.75586 -0.00001 -0.00126 0.00015 -0.00112 1.75474 A59 1.88533 0.00004 0.00025 -0.00014 0.00012 1.88545 A60 1.89257 0.00006 0.00130 -0.00049 0.00082 1.89339 A61 1.95492 0.00005 -0.00005 0.00031 0.00027 1.95519 A62 1.87741 -0.00013 -0.00086 0.00018 -0.00068 1.87672 A63 1.95017 0.00002 -0.00048 0.00011 -0.00038 1.94979 A64 1.75735 0.00011 0.00023 -0.00011 0.00012 1.75747 A65 1.96170 -0.00007 0.00018 -0.00003 0.00015 1.96185 A66 1.95220 0.00002 0.00103 -0.00048 0.00056 1.95276 A67 2.27759 -0.00009 -0.00043 -0.00012 -0.00048 2.27711 A68 1.86794 0.00007 0.00020 0.00009 0.00027 1.86821 A69 2.13729 0.00002 0.00019 0.00006 0.00021 2.13750 A70 2.11047 -0.00001 -0.00008 -0.00004 -0.00012 2.11035 A71 2.18660 -0.00001 -0.00030 0.00010 -0.00020 2.18640 A72 1.98612 0.00002 0.00036 -0.00006 0.00032 1.98643 A73 1.91638 -0.00003 -0.00008 -0.00011 -0.00018 1.91620 A74 2.26931 0.00005 0.00032 0.00016 0.00050 2.26981 A75 2.09747 -0.00002 -0.00026 -0.00007 -0.00035 2.09712 A76 2.20772 -0.00005 0.00022 -0.00054 -0.00038 2.20734 A77 1.98425 -0.00000 0.00007 -0.00006 0.00004 1.98429 A78 2.09120 0.00005 -0.00029 0.00060 0.00034 2.09155 A79 1.97638 -0.00000 0.00009 -0.00012 -0.00007 1.97631 A80 2.10323 0.00003 0.00038 -0.00009 0.00031 2.10354 A81 2.20345 -0.00003 -0.00044 0.00019 -0.00024 2.20321 D1 -2.08122 -0.00027 -0.02012 0.00446 -0.01564 -2.09685 D2 2.30009 0.00002 -0.01969 0.00476 -0.01496 2.28513 D3 0.03463 -0.00000 -0.01895 0.00510 -0.01384 0.02079 D4 -2.60995 0.00021 -0.00913 -0.00924 -0.01836 -2.62831 D5 -0.75407 -0.00003 -0.01099 -0.00995 -0.02094 -0.77501 D6 1.54660 -0.00025 -0.01052 -0.01014 -0.02067 1.52593 D7 2.62756 0.00014 0.00235 0.00397 0.00633 2.63389 D8 0.77601 -0.00018 0.00112 0.00447 0.00557 0.78158 D9 -1.45562 0.00020 0.00111 0.00427 0.00539 -1.45023 D10 -2.47266 0.00022 0.00506 -0.00432 0.00074 -2.47192 D11 -0.62886 0.00015 0.00391 -0.00532 -0.00142 -0.63028 D12 1.66708 0.00007 0.00201 -0.00537 -0.00336 1.66373 D13 -2.86753 -0.00004 0.00152 0.00127 0.00284 -2.86469 D14 1.56102 -0.00018 0.00242 0.00159 0.00400 1.56502 D15 -0.74330 -0.00007 0.00248 0.00259 0.00503 -0.73827 D16 0.82888 0.00033 0.02187 0.00422 0.02608 0.85496 D17 2.57981 0.00015 0.02077 0.00413 0.02493 2.60474 D18 -1.42549 0.00029 0.02318 0.00358 0.02674 -1.39875 D19 -2.01801 0.00016 0.01415 0.00944 0.02359 -1.99442 D20 2.41454 0.00024 0.01380 0.01029 0.02408 2.43862 D21 0.21211 0.00021 0.01365 0.01006 0.02370 0.23582 D22 1.35240 -0.00010 0.01299 0.00285 0.01584 1.36824 D23 -3.09192 -0.00016 0.01351 0.00144 0.01495 -3.07697 D24 -0.82051 0.00010 0.01580 0.00143 0.01724 -0.80327 D25 -2.56789 0.00016 0.01211 0.00524 0.01735 -2.55054 D26 1.82451 0.00014 0.01247 0.00507 0.01755 1.84206 D27 -0.43805 -0.00011 0.01000 0.00561 0.01560 -0.42245 D28 2.28454 -0.00022 -0.01339 -0.01103 -0.02444 2.26011 D29 0.17891 -0.00013 -0.01237 -0.01270 -0.02506 0.15386 D30 -1.88806 -0.00008 -0.01242 -0.01177 -0.02419 -1.91225 D31 1.46544 0.00001 -0.00048 -0.00103 -0.00150 1.46393 D32 -2.82159 -0.00005 -0.00226 -0.00074 -0.00300 -2.82460 D33 -0.68516 -0.00003 -0.00041 -0.00156 -0.00197 -0.68713 D34 -1.26968 0.00002 -0.00182 0.00069 -0.00114 -1.27082 D35 3.09812 -0.00006 -0.00161 0.00057 -0.00104 3.09709 D36 0.94910 -0.00001 -0.00201 0.00098 -0.00103 0.94807 D37 -2.51027 -0.00020 -0.01080 0.00087 -0.00993 -2.52021 D38 -0.36079 -0.00008 -0.00962 0.00018 -0.00944 -0.37023 D39 1.69530 -0.00011 -0.01154 0.00104 -0.01050 1.68480 D40 2.03035 0.00002 0.00854 -0.00037 0.00817 2.03853 D41 -0.09654 0.00007 0.00866 -0.00011 0.00855 -0.08799 D42 -2.17351 0.00001 0.00769 -0.00001 0.00767 -2.16583 D43 0.37594 -0.00006 0.00510 0.00012 0.00523 0.38117 D44 -1.66832 -0.00008 0.00613 0.00064 0.00678 -1.66154 D45 2.48848 -0.00005 0.00662 -0.00052 0.00611 2.49460 D46 -2.88296 -0.00007 0.00080 -0.00068 0.00011 -2.88286 D47 1.35597 -0.00009 0.00182 -0.00016 0.00165 1.35762 D48 -0.77042 -0.00006 0.00231 -0.00132 0.00099 -0.76943 D49 -0.13061 -0.00007 -0.00480 0.00051 -0.00429 -0.13490 D50 3.03997 -0.00004 -0.00346 -0.00078 -0.00423 3.03574 D51 3.11021 -0.00005 -0.00119 0.00119 -0.00001 3.11020 D52 -0.00239 -0.00002 0.00015 -0.00010 0.00005 -0.00234 D53 -3.04254 0.00001 0.00394 -0.00036 0.00357 -3.03897 D54 0.11509 0.00003 0.00237 0.00119 0.00355 0.11864 D55 0.00612 0.00001 0.00041 -0.00098 -0.00056 0.00556 D56 -3.11944 0.00003 -0.00115 0.00057 -0.00058 -3.12002 D57 -3.09370 0.00009 0.00380 0.00001 0.00381 -3.08988 D58 0.01504 0.00006 0.00228 0.00147 0.00375 0.01879 D59 -0.05539 -0.00007 -0.00847 -0.00113 -0.00963 -0.06502 D60 3.05334 -0.00010 -0.00999 0.00032 -0.00969 3.04365 D61 -0.03289 -0.00008 -0.00396 -0.00045 -0.00442 -0.03731 D62 3.10497 -0.00009 -0.00357 0.00068 -0.00289 3.10207 D63 -3.07151 0.00010 0.00841 0.00076 0.00915 -3.06236 D64 0.06634 0.00009 0.00880 0.00188 0.01067 0.07702 D65 -3.12413 -0.00008 -0.00272 0.00031 -0.00240 -3.12653 D66 0.01975 -0.00003 -0.00086 -0.00132 -0.00217 0.01757 D67 0.01452 0.00006 0.00332 0.00047 0.00379 0.01830 D68 -3.12313 0.00008 0.00290 -0.00072 0.00218 -3.12095 D69 0.00531 -0.00003 0.00086 -0.00162 -0.00076 0.00455 D70 -3.12905 0.00008 0.00180 0.00106 0.00286 -3.12619 D71 -0.00707 0.00001 -0.00078 0.00160 0.00082 -0.00625 D72 3.11739 -0.00001 0.00090 -0.00005 0.00084 3.11823 D73 0.75049 -0.00000 -0.00625 -0.00138 -0.00762 0.74287 D74 2.81000 0.00002 -0.00574 -0.00178 -0.00751 2.80249 D75 -1.30391 -0.00002 -0.00667 -0.00144 -0.00811 -1.31203 D76 2.86294 0.00002 -0.00612 0.00071 -0.00540 2.85754 D77 -1.36074 0.00004 -0.00561 0.00032 -0.00529 -1.36603 D78 0.80854 0.00000 -0.00654 0.00065 -0.00590 0.80264 D79 -1.30294 -0.00008 -0.00620 -0.00052 -0.00672 -1.30966 D80 0.75657 -0.00007 -0.00569 -0.00092 -0.00661 0.74996 D81 2.92585 -0.00010 -0.00663 -0.00059 -0.00722 2.91863 D82 2.78481 -0.00003 0.00569 -0.00025 0.00544 2.79025 D83 0.66709 0.00006 0.00646 -0.00007 0.00639 0.67349 D84 -1.31440 -0.00001 0.00548 0.00045 0.00593 -1.30847 D85 -1.41642 0.00005 0.00506 -0.00090 0.00416 -1.41226 D86 2.74904 0.00014 0.00583 -0.00071 0.00512 2.75416 D87 0.76755 0.00007 0.00485 -0.00020 0.00466 0.77220 D88 0.70137 -0.00004 0.00553 -0.00012 0.00542 0.70678 D89 -1.41636 0.00005 0.00630 0.00007 0.00637 -1.40998 D90 2.88534 -0.00002 0.00533 0.00059 0.00591 2.89125 D91 -1.48244 0.00008 -0.00307 -0.00025 -0.00332 -1.48576 D92 0.50817 0.00001 -0.00395 0.00002 -0.00394 0.50423 D93 2.58818 0.00007 -0.00252 -0.00062 -0.00315 2.58503 D94 2.69893 -0.00010 -0.00344 0.00059 -0.00286 2.69608 D95 -1.59364 -0.00018 -0.00433 0.00086 -0.00347 -1.59711 D96 0.48637 -0.00012 -0.00290 0.00021 -0.00268 0.48369 D97 0.54682 0.00004 -0.00165 -0.00016 -0.00181 0.54501 D98 2.53744 -0.00004 -0.00254 0.00011 -0.00242 2.53501 D99 -1.66574 0.00002 -0.00111 -0.00053 -0.00164 -1.66738 D100 -0.78514 0.00000 -0.00050 -0.00022 -0.00072 -0.78586 D101 -2.83368 -0.00005 -0.00023 -0.00059 -0.00082 -2.83450 D102 1.36264 -0.00004 -0.00103 -0.00027 -0.00130 1.36133 D103 1.35476 -0.00004 -0.00174 0.00042 -0.00133 1.35344 D104 -0.69378 -0.00010 -0.00147 0.00005 -0.00142 -0.69520 D105 -2.78065 -0.00009 -0.00228 0.00037 -0.00191 -2.78256 D106 -2.95244 0.00001 -0.00157 0.00017 -0.00141 -2.95385 D107 1.28220 -0.00004 -0.00130 -0.00020 -0.00150 1.28070 D108 -0.80467 -0.00003 -0.00211 0.00012 -0.00199 -0.80666 D109 -0.00169 0.00003 -0.00062 0.00106 0.00043 -0.00126 D110 3.13349 -0.00006 -0.00145 -0.00131 -0.00277 3.13072 D111 -3.11715 0.00006 0.00059 -0.00010 0.00050 -3.11665 D112 0.01803 -0.00003 -0.00023 -0.00247 -0.00270 0.01533 D113 -0.04023 -0.00004 0.00036 -0.00237 -0.00201 -0.04223 D114 3.10924 0.00007 0.00138 0.00055 0.00194 3.11118 D115 3.09897 -0.00010 -0.00160 -0.00065 -0.00225 3.09672 D116 -0.03475 0.00001 -0.00058 0.00227 0.00170 -0.03305 Item Value Threshold Converged? Maximum Force 0.001321 0.002500 YES RMS Force 0.000217 0.001667 YES Maximum Displacement 0.194425 0.010000 NO RMS Displacement 0.031185 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.893818 0.000000 3 P 2.876656 5.463339 0.000000 4 O 1.605035 1.659845 4.029515 0.000000 5 O 1.638844 3.870427 1.625470 2.519334 0.000000 6 O 3.894442 1.604513 6.455583 2.434085 4.936403 7 O 1.583274 3.914591 3.159431 2.477486 2.565521 8 O 3.103837 1.596456 5.903405 2.568383 4.460052 9 O 3.828027 6.195578 1.595280 5.027111 2.557027 10 O 3.952481 6.132006 1.590805 4.658381 2.485521 11 O 9.316395 7.096667 11.682809 7.859115 10.282103 12 O 8.572466 6.133900 10.678686 6.978474 9.206605 13 O 6.034469 4.194855 8.163773 4.532967 6.807920 14 O 1.483160 3.145223 3.633288 2.583920 2.598679 15 O 3.748164 1.471541 5.853706 2.640225 4.239798 16 O 3.096351 5.952845 1.488029 4.448941 2.575989 17 O 8.291304 8.282390 10.075995 7.837223 9.449180 18 N 7.317814 5.953802 9.436421 6.065766 8.273968 19 N 5.146141 4.391263 7.388107 4.180250 6.298818 20 N 6.001170 6.149238 7.932443 5.615839 7.224421 21 N 8.664485 7.775059 10.646667 7.675506 9.697301 22 C 5.288004 2.651349 7.832198 3.820737 6.275265 23 C 7.291399 5.483724 9.441413 5.850886 8.138320 24 C 6.158619 3.764745 8.424032 4.583320 6.925591 25 C 7.921787 5.708651 10.313404 6.460663 8.896477 26 C 7.631651 5.121313 9.964638 6.080095 8.458145 27 C 6.482912 5.527958 8.624912 5.434255 7.557082 28 C 7.276883 7.110247 9.185970 6.708075 8.442754 29 C 7.432601 6.773266 9.451418 6.564173 8.533172 30 C 4.937341 4.879493 7.063618 4.389899 6.184518 31 C 8.566059 7.329369 10.600459 7.388359 9.524667 32 H 2.148384 4.807105 2.665961 3.321265 2.630559 33 H 2.658394 2.163988 5.331759 2.660932 4.004006 34 H 4.621054 6.924241 2.152307 5.377666 3.301154 35 H 3.833624 6.226452 2.167524 5.182508 2.906018 36 H 9.588216 7.511459 12.000007 8.209034 10.645301 37 H 8.637115 6.108756 10.665884 7.037045 9.165501 38 H 4.539893 3.480929 6.859913 3.372603 5.635598 39 H 5.542125 2.676575 8.036499 4.126109 6.426822 40 H 5.741725 3.256352 8.438721 4.417454 6.920970 41 H 8.027877 6.271241 9.979478 6.559680 8.718483 42 H 6.160815 3.812785 8.181277 4.556686 6.683398 43 H 7.561499 5.382941 10.113631 6.201714 8.696735 44 H 7.921340 5.221236 10.379874 6.416091 8.819651 45 H 3.971678 4.311459 6.142935 3.659282 5.291019 46 H 9.452238 8.047406 11.454245 8.193546 10.346089 6 7 8 9 10 6 O 0.000000 7 O 4.403634 0.000000 8 O 2.510855 4.002215 0.000000 9 O 7.428523 4.473105 6.523560 0.000000 10 O 6.946702 4.127367 6.897473 2.478695 0.000000 11 O 5.572642 9.341956 7.633049 12.833137 11.841422 12 O 4.873928 8.949700 7.104558 11.665805 10.649123 13 O 2.687978 6.098805 5.165177 9.354771 8.242136 14 O 4.416615 2.647642 2.708585 4.074509 4.968115 15 O 2.615537 5.029397 2.640094 6.314924 6.361448 16 O 6.782141 2.700843 6.123764 2.629743 2.637750 17 O 7.149960 7.140734 8.192393 11.550371 10.491996 18 N 4.387312 6.915501 6.527950 10.793443 9.566002 19 N 3.127840 4.583503 4.700607 8.746136 7.788063 20 N 5.214215 4.905218 6.035266 9.358434 8.477329 21 N 6.290222 7.908786 8.093446 12.105636 10.814628 22 C 1.445313 5.840673 3.358592 8.730644 8.259488 23 C 3.907183 7.192150 6.266820 10.688442 9.506886 24 C 2.424104 6.563463 4.759915 9.427924 8.583838 25 C 4.172367 7.998930 6.288404 11.445228 10.519983 26 C 3.783441 7.997783 5.903786 10.953951 10.125903 27 C 4.087814 5.891025 5.901937 10.018567 8.893978 28 C 5.945971 6.233462 7.104403 10.647952 9.596237 29 C 5.397617 6.614267 6.990829 10.901909 9.732886 30 C 3.953057 4.038526 4.882266 8.453521 7.615918 31 C 5.766627 8.018018 7.823417 12.010586 10.689422 32 H 5.379081 0.993811 4.862887 4.003367 3.712121 33 H 3.342912 3.682908 0.988695 5.819965 6.479486 34 H 7.632987 4.501024 7.646247 3.040325 0.972444 35 H 7.540645 4.529663 6.320136 0.973696 3.366847 36 H 5.957977 9.484750 7.902473 13.198677 12.218252 37 H 5.041859 9.169866 7.157408 11.549749 10.605441 38 H 2.174771 4.255087 4.009319 8.149154 7.238063 39 H 2.095957 6.348158 3.374873 8.758901 8.487987 40 H 2.045640 6.147173 3.481391 9.362545 8.988874 41 H 4.754542 7.926527 7.198804 11.239353 9.881712 42 H 2.796368 6.712646 5.065989 9.112014 8.196184 43 H 3.874442 7.608322 5.698777 11.227261 10.481648 44 H 4.054110 8.415989 5.816791 11.263331 10.656160 45 H 3.725925 3.039101 4.196372 7.485580 6.838967 46 H 6.459014 8.979115 8.625114 12.848529 11.460194 11 12 13 14 15 11 O 0.000000 12 O 2.702840 0.000000 13 O 3.605280 3.076326 0.000000 14 O 9.903647 9.220819 6.889340 0.000000 15 O 7.577880 6.134354 4.814072 3.872249 0.000000 16 O 11.866067 11.187742 8.442999 3.783895 6.643870 17 O 7.258159 8.860313 6.436655 9.022082 9.643668 18 N 3.212756 4.301125 2.332716 8.181056 6.874252 19 N 5.177379 5.735091 2.836239 5.966872 5.651838 20 N 6.941915 7.981784 5.171863 6.719177 7.557959 21 N 4.587555 6.334590 4.561325 9.520631 8.870371 22 C 4.536088 3.758889 2.437181 5.660283 3.136644 23 C 2.481146 2.876373 1.418056 8.116853 6.140093 24 C 3.652116 2.455859 1.443268 6.793756 4.055536 25 C 1.403031 2.380298 2.348608 8.513341 6.249954 26 C 2.449627 1.413261 2.389999 8.167632 5.323069 27 C 4.364920 5.381268 2.839690 7.326198 6.668713 28 C 6.413985 7.813468 5.273452 8.041010 8.451247 29 C 5.050983 6.489141 4.172419 8.261217 7.982955 30 C 6.418991 7.106096 4.189691 5.696212 6.276154 31 C 3.457054 5.096859 3.662768 9.440327 8.268211 32 H 10.283512 9.874768 7.006342 3.056992 5.816996 33 H 8.597121 8.033964 6.000940 1.872994 3.034732 34 H 12.362950 11.272497 8.771148 5.665221 7.249465 35 H 13.041321 11.972477 9.652507 3.734410 6.397061 36 H 0.970014 3.658360 4.072837 10.155735 8.137160 37 H 3.611398 0.969681 3.617586 9.237973 5.877210 38 H 5.126770 5.223250 2.252516 5.379563 4.677705 39 H 5.155101 4.010884 3.363259 5.732280 2.675706 40 H 4.213710 4.087246 2.842303 5.977754 3.949487 41 H 2.620316 2.697640 2.085259 8.945684 6.783932 42 H 4.430710 2.568810 2.054638 6.863467 3.764819 43 H 2.077772 3.317822 2.698429 8.020627 6.086380 44 H 2.892492 2.087215 3.308676 8.267605 5.314353 45 H 7.153251 7.562660 4.605701 4.682653 5.750382 46 H 3.141718 4.890044 4.112568 10.337538 8.862395 16 17 18 19 20 16 O 0.000000 17 O 9.336201 0.000000 18 N 9.383482 4.604847 0.000000 19 N 7.165348 4.075220 2.491970 0.000000 20 N 7.261257 2.306791 4.100150 2.381654 0.000000 21 N 10.312169 3.060479 2.255705 3.568475 3.769809 22 C 8.217643 7.611910 4.220701 3.733284 5.953836 23 C 9.610274 6.025806 1.452171 3.198933 5.258193 24 C 8.864617 7.610597 3.525605 3.857315 6.224237 25 C 10.516153 6.764063 2.523340 4.042773 6.044911 26 C 10.373776 8.022300 3.691303 4.741693 6.985351 27 C 8.405316 3.606803 1.374812 1.369558 2.741871 28 C 8.567161 1.217994 3.610645 2.858449 1.430786 29 C 9.050340 2.386456 2.218625 2.414160 2.427031 30 C 6.576172 3.470925 3.660008 1.378691 1.288342 31 C 10.447765 4.271318 1.395715 3.546501 4.501420 32 H 1.839983 7.638942 7.757983 5.436330 5.489789 33 H 5.519571 8.634952 7.329673 5.327451 6.407978 34 H 2.720375 10.536775 9.924099 8.149158 8.626241 35 H 2.815527 11.646553 11.052666 8.902369 9.422267 36 H 12.066996 6.680684 3.120477 5.117467 6.605080 37 H 11.292376 9.690957 5.151979 6.356688 8.670886 38 H 6.822471 5.086586 2.808510 1.014410 3.283851 39 H 8.561390 8.676816 5.262526 4.794685 6.969591 40 H 8.668446 7.143552 4.046818 3.577232 5.608187 41 H 10.214956 6.609145 2.074444 4.085555 6.042792 42 H 8.788615 8.437047 4.322318 4.596611 6.975829 43 H 10.217201 6.309922 2.658186 3.648102 5.503274 44 H 10.809540 8.633410 4.545115 5.367843 7.546368 45 H 5.621564 4.364383 4.543371 2.072940 2.060543 46 H 11.376923 5.191739 2.157533 4.540075 5.580106 21 22 23 24 25 21 N 0.000000 22 C 6.276474 0.000000 23 C 3.636189 3.405849 0.000000 24 C 5.758385 1.528799 2.346358 0.000000 25 C 4.393647 3.196816 1.543327 2.374219 0.000000 26 C 5.785428 2.555860 2.368520 1.547242 1.536418 27 C 2.264264 4.305963 2.561076 4.040197 3.496380 28 C 2.583156 6.426901 4.979385 6.437140 5.766492 29 C 1.383272 5.632309 3.644228 5.381540 4.479029 30 C 4.073381 4.793138 4.549727 5.147013 5.340047 31 C 1.305031 5.547164 2.527317 4.801644 3.317450 32 H 8.625479 6.820322 8.087395 7.509934 8.951390 33 H 8.800939 4.309946 7.140841 5.664508 7.243640 34 H 11.013789 8.969159 9.971863 9.235459 11.067731 35 H 12.332320 8.834641 10.975757 9.669745 11.642090 36 H 4.047907 5.027641 2.836894 4.309409 1.936650 37 H 7.248330 3.910425 3.704274 2.725440 3.233941 38 H 4.355784 2.907714 3.038168 3.104609 3.842138 39 H 7.341501 1.094400 4.323949 2.159136 3.927761 40 H 5.899774 1.094351 3.445514 2.186639 2.945752 41 H 3.962028 4.236015 1.096687 2.925025 2.164666 42 H 6.575714 2.157584 3.085899 1.095341 3.290484 43 H 4.313185 2.955036 2.154830 2.685493 1.100200 44 H 6.534732 2.642346 3.347985 2.213631 2.197562 45 H 5.156177 4.803946 5.228898 5.385646 5.964993 46 H 2.131993 6.062202 2.794963 5.125682 3.402825 26 27 28 29 30 26 C 0.000000 27 C 4.546138 0.000000 28 C 6.938283 2.470892 0.000000 29 C 5.722293 1.384433 1.466078 0.000000 30 C 6.069347 2.324344 2.373867 2.707626 0.000000 31 C 4.682369 2.194319 3.576749 2.135965 4.443639 32 H 8.959148 6.702775 6.827891 7.325868 4.775709 33 H 6.863457 6.603366 7.592694 7.627259 5.307213 34 H 10.768239 9.207515 9.719533 9.939454 7.879573 35 H 11.170079 10.219409 10.763007 11.083843 8.536075 36 H 3.259262 4.170584 5.943631 4.621141 6.244572 37 H 1.952796 6.151824 8.608341 7.326410 7.712266 38 H 4.217234 2.093593 3.870215 3.336871 2.100461 39 H 2.948177 5.399727 7.496241 6.721439 5.786670 40 H 2.707503 4.052910 6.011975 5.260913 4.560938 41 H 2.759109 3.333204 5.638882 4.241340 5.405930 42 H 2.196779 4.855826 7.251040 6.209934 5.847346 43 H 2.154718 3.249619 5.317005 4.189553 4.819489 44 H 1.099634 5.278353 7.563679 6.425840 6.616708 45 H 6.478584 3.283522 3.367338 3.796098 1.090159 46 H 4.739329 3.222734 4.605209 3.193626 5.508216 31 32 33 34 35 31 C 0.000000 32 H 8.805354 0.000000 33 H 8.611897 4.417018 0.000000 34 H 10.969245 3.939423 7.225378 0.000000 35 H 12.278034 4.064669 5.517217 3.887932 0.000000 36 H 3.069499 10.413236 8.850224 12.698200 13.374789 37 H 6.023472 10.084096 8.059272 11.278802 11.865813 38 H 4.079850 5.174907 4.684991 7.694523 8.327578 39 H 6.567857 7.303084 4.287302 9.272892 8.829955 40 H 5.267760 7.140749 4.465641 9.663599 9.386599 41 H 2.723987 8.780719 8.057379 10.315057 11.602033 42 H 5.579921 7.611021 5.892562 8.881498 9.427594 43 H 3.488419 8.575369 6.653557 11.036151 11.338683 44 H 5.500246 9.396198 6.791940 11.352679 11.404301 45 H 5.456227 3.793505 4.469217 7.135292 7.515370 46 H 1.082609 9.774384 9.454440 11.750832 13.149678 36 37 38 39 40 36 H 0.000000 37 H 4.572463 0.000000 38 H 5.248664 5.729969 0.000000 39 H 5.732892 3.912066 3.936695 0.000000 40 H 4.542022 4.393725 2.977485 1.783313 0.000000 41 H 3.086146 3.536494 3.931214 5.047989 4.412826 42 H 5.184330 2.505980 3.749555 2.402270 3.072905 43 H 2.209912 4.061927 3.530937 3.740130 2.353812 44 H 3.633072 2.308618 4.826247 2.717623 2.607858 45 H 7.062035 8.063786 2.359360 5.684699 4.667754 46 H 2.771917 5.840907 4.961427 7.011235 5.821701 41 42 43 44 45 41 H 0.000000 42 H 3.371908 0.000000 43 H 3.048342 3.748468 0.000000 44 H 3.820167 2.804617 2.433937 0.000000 45 H 6.106874 5.983149 5.413399 6.948321 0.000000 46 H 2.629124 5.832643 3.811708 5.567614 6.502152 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.264661 0.011714 -0.599591 2 15 0 1.144416 -1.926211 -0.950582 3 15 0 5.549336 0.620724 1.038859 4 8 0 1.930938 -0.732807 -0.106629 5 8 0 4.316361 -0.345728 0.605388 6 8 0 -0.344497 -1.451331 -0.587139 7 8 0 2.885899 1.535151 -0.393597 8 8 0 1.306026 -1.493654 -2.478799 9 8 0 6.868262 -0.199391 0.674492 10 8 0 5.501449 0.490957 2.623639 11 8 0 -5.866163 -1.690319 0.125901 12 8 0 -4.301120 -3.486686 1.402243 13 8 0 -2.438875 -1.063167 1.052413 14 8 0 3.742138 -0.446094 -1.927067 15 8 0 1.507016 -3.298581 -0.562569 16 8 0 5.413537 1.979592 0.447872 17 8 0 -3.319983 5.047575 -0.767753 18 7 0 -3.882817 0.749452 0.785942 19 7 0 -1.691176 1.349938 -0.236820 20 7 0 -1.521180 3.615244 -0.952199 21 7 0 -4.867970 2.766142 0.560904 22 6 0 -1.469904 -2.336058 -0.786253 23 6 0 -3.802737 -0.674911 1.057193 24 6 0 -2.300438 -2.387750 0.496231 25 6 0 -4.473982 -1.573309 -0.003077 26 6 0 -3.739086 -2.899346 0.246191 27 6 0 -2.977807 1.581970 0.171140 28 6 0 -2.864490 3.934214 -0.576800 29 6 0 -3.588609 2.817156 0.037383 30 6 0 -1.032516 2.437056 -0.770798 31 6 0 -5.010737 1.544177 0.996248 32 1 0 3.695956 2.078943 -0.204494 33 1 0 2.244279 -1.268286 -2.694222 34 1 0 5.759501 1.318704 3.063972 35 1 0 7.080171 -0.171299 -0.275450 36 1 0 -6.273152 -0.927769 -0.314331 37 1 0 -3.875983 -4.345327 1.551492 38 1 0 -1.220016 0.468823 -0.061686 39 1 0 -1.124887 -3.342482 -1.042740 40 1 0 -2.041171 -1.928012 -1.625752 41 1 0 -4.269053 -0.863704 2.031682 42 1 0 -1.783677 -3.001278 1.242095 43 1 0 -4.188841 -1.198027 -0.997209 44 1 0 -3.800004 -3.571250 -0.622157 45 1 0 0.000820 2.229640 -1.049442 46 1 0 -5.884225 1.139153 1.491241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1825733 0.0658091 0.0539136 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4075.6695897458 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50168809 A.U. after 11 cycles Convg = 0.8175D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002093882 RMS 0.000219397 Step number 43 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.09D+00 RLast= 1.07D-01 DXMaxT set to 7.99D-01 Eigenvalues --- 0.00095 0.00275 0.00344 0.00585 0.00770 Eigenvalues --- 0.01010 0.01228 0.01301 0.01410 0.01748 Eigenvalues --- 0.02084 0.02186 0.02228 0.02306 0.02418 Eigenvalues --- 0.02493 0.02682 0.02839 0.02960 0.03232 Eigenvalues --- 0.03510 0.03736 0.04365 0.04476 0.04695 Eigenvalues --- 0.05137 0.05307 0.05371 0.05480 0.05520 Eigenvalues --- 0.05592 0.05646 0.05819 0.05949 0.06040 Eigenvalues --- 0.06529 0.07172 0.07479 0.07528 0.08196 Eigenvalues --- 0.09171 0.09780 0.11745 0.12741 0.13341 Eigenvalues --- 0.13596 0.13790 0.14527 0.14715 0.15234 Eigenvalues --- 0.15470 0.15561 0.15903 0.15931 0.15986 Eigenvalues --- 0.16008 0.16030 0.16057 0.16288 0.16460 Eigenvalues --- 0.16778 0.17098 0.17374 0.17608 0.18115 Eigenvalues --- 0.19864 0.20217 0.20766 0.21604 0.21849 Eigenvalues --- 0.22233 0.22616 0.23192 0.23403 0.23820 Eigenvalues --- 0.24451 0.24738 0.24955 0.25007 0.25062 Eigenvalues --- 0.25518 0.26729 0.27301 0.27639 0.28883 Eigenvalues --- 0.33910 0.34043 0.34177 0.34250 0.34260 Eigenvalues --- 0.34382 0.35731 0.37239 0.38466 0.39595 Eigenvalues --- 0.40023 0.41555 0.41683 0.43489 0.44285 Eigenvalues --- 0.46151 0.46869 0.50067 0.51049 0.51104 Eigenvalues --- 0.51500 0.53841 0.54629 0.55914 0.56553 Eigenvalues --- 0.59300 0.60182 0.60538 0.61445 0.65508 Eigenvalues --- 0.67601 0.70600 0.74468 0.76991 0.78817 Eigenvalues --- 0.81301 0.85739 0.93221 0.94167 0.95442 Eigenvalues --- 0.95946 0.98893 0.99680 0.99888 1.01215 Eigenvalues --- 1.02687 1.189891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.371 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99986 1.17234 -0.48846 -1.21047 0.04540 DIIS coeff's: 0.44363 0.34405 -0.58989 0.19920 -0.07972 DIIS coeff's: 0.00840 0.11712 0.02028 0.01825 Cosine: 0.614 > 0.500 Length: 0.972 GDIIS step was calculated using 14 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03464599 RMS(Int)= 0.00055505 Iteration 2 RMS(Cart)= 0.00112484 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00001606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001606 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03308 -0.00006 -0.00000 0.00020 0.00019 3.03327 R2 3.09697 -0.00018 -0.00329 0.00052 -0.00278 3.09419 R3 2.99195 0.00005 0.00187 0.00078 0.00265 2.99461 R4 2.80277 0.00040 -0.00019 0.00026 0.00007 2.80283 R5 3.13665 0.00051 0.00154 0.00018 0.00172 3.13837 R6 3.03209 0.00054 -0.00087 0.00075 -0.00012 3.03197 R7 3.01686 -0.00111 -0.00000 -0.00041 -0.00041 3.01646 R8 2.78081 0.00005 -0.00008 0.00012 0.00004 2.78085 R9 3.07169 0.00102 0.00140 0.00162 0.00302 3.07471 R10 3.01464 0.00009 -0.00110 0.00044 -0.00067 3.01398 R11 3.00619 0.00013 -0.00081 0.00044 -0.00037 3.00581 R12 2.81197 -0.00043 -0.00023 -0.00034 -0.00057 2.81139 R13 2.73125 -0.00036 -0.00011 -0.00058 -0.00068 2.73056 R14 1.87803 -0.00044 -0.00200 -0.00055 -0.00255 1.87548 R15 1.86836 0.00035 -0.00076 -0.00038 -0.00114 1.86722 R16 1.84002 0.00005 -0.00007 0.00028 0.00021 1.84023 R17 1.83765 0.00003 -0.00018 0.00020 0.00002 1.83767 R18 2.65134 -0.00002 0.00025 -0.00015 0.00010 2.65144 R19 1.83306 0.00002 0.00003 -0.00000 0.00003 1.83309 R20 2.67068 0.00005 0.00031 0.00019 0.00050 2.67118 R21 1.83243 0.00001 -0.00000 0.00001 0.00001 1.83244 R22 2.67974 0.00002 0.00072 -0.00008 0.00062 2.68036 R23 2.72738 0.00013 -0.00070 0.00009 -0.00062 2.72676 R24 2.30168 -0.00003 0.00003 -0.00007 -0.00004 2.30164 R25 2.74421 0.00014 -0.00124 0.00047 -0.00077 2.74344 R26 2.59802 -0.00012 -0.00007 0.00018 0.00009 2.59811 R27 2.63752 0.00007 -0.00034 0.00030 -0.00005 2.63747 R28 2.58809 -0.00006 0.00009 0.00003 0.00011 2.58820 R29 2.60535 0.00021 -0.00078 0.00051 -0.00029 2.60506 R30 1.91696 -0.00002 -0.00005 0.00001 -0.00004 1.91692 R31 2.70379 -0.00006 0.00026 0.00019 0.00046 2.70425 R32 2.43461 -0.00013 0.00052 -0.00025 0.00027 2.43489 R33 2.61401 -0.00001 0.00011 0.00011 0.00023 2.61424 R34 2.46615 -0.00002 0.00021 -0.00018 0.00003 2.46618 R35 2.88901 0.00001 0.00049 0.00063 0.00112 2.89013 R36 2.06812 0.00002 -0.00011 0.00007 -0.00004 2.06807 R37 2.06802 0.00004 -0.00014 -0.00010 -0.00025 2.06778 R38 2.91647 -0.00003 -0.00033 0.00005 -0.00028 2.91618 R39 2.07244 -0.00000 -0.00003 0.00004 0.00001 2.07245 R40 2.92386 -0.00005 0.00009 -0.00023 -0.00013 2.92373 R41 2.06989 0.00001 0.00013 -0.00003 0.00010 2.06999 R42 2.90341 -0.00002 0.00016 -0.00008 0.00008 2.90349 R43 2.07908 0.00001 -0.00024 0.00023 -0.00001 2.07906 R44 2.07801 -0.00001 -0.00002 0.00001 -0.00002 2.07799 R45 2.61620 0.00003 -0.00027 -0.00003 -0.00030 2.61590 R46 2.77049 0.00002 0.00003 0.00014 0.00017 2.77066 R47 2.06010 0.00000 -0.00045 0.00026 -0.00019 2.05991 R48 2.04583 0.00001 -0.00006 0.00006 -0.00000 2.04583 A1 1.77855 -0.00025 0.00226 -0.00110 0.00115 1.77970 A2 1.77990 -0.00009 -0.00282 -0.00004 -0.00287 1.77703 A3 1.98147 0.00067 0.00086 0.00086 0.00170 1.98317 A4 1.84182 0.00007 0.00080 -0.00113 -0.00034 1.84148 A5 1.96510 -0.00022 -0.00087 0.00147 0.00059 1.96569 A6 2.08342 -0.00020 0.00006 -0.00038 -0.00032 2.08311 A7 1.68278 -0.00032 -0.00235 -0.00005 -0.00240 1.68037 A8 1.81723 0.00095 0.00135 -0.00141 -0.00008 1.81714 A9 2.00391 -0.00037 0.00003 0.00114 0.00119 2.00510 A10 1.80347 -0.00030 0.00022 -0.00101 -0.00077 1.80269 A11 2.03191 -0.00001 0.00204 0.00037 0.00243 2.03434 A12 2.07162 0.00006 -0.00147 0.00058 -0.00089 2.07074 A13 1.83440 -0.00001 0.00013 0.00079 0.00092 1.83532 A14 1.76637 -0.00016 0.00020 -0.00171 -0.00151 1.76486 A15 1.94746 0.00009 -0.00226 0.00069 -0.00157 1.94590 A16 1.78287 0.00004 0.00043 -0.00049 -0.00007 1.78281 A17 2.04228 -0.00005 0.00065 0.00004 0.00069 2.04297 A18 2.05715 0.00006 0.00089 0.00045 0.00134 2.05849 A19 2.17864 0.00209 -0.00511 -0.00107 -0.00618 2.17246 A20 2.15696 0.00017 -0.00392 -0.00337 -0.00730 2.14967 A21 2.10619 0.00021 0.00204 0.00068 0.00272 2.10892 A22 1.93506 0.00006 -0.00183 -0.00023 -0.00206 1.93300 A23 1.94593 -0.00022 0.00133 -0.00219 -0.00087 1.94507 A24 1.96918 0.00008 -0.00126 -0.00003 -0.00129 1.96789 A25 1.95376 0.00003 -0.00037 -0.00044 -0.00081 1.95295 A26 1.88498 -0.00001 -0.00030 0.00004 -0.00026 1.88472 A27 1.89605 -0.00005 0.00039 -0.00049 -0.00010 1.89594 A28 1.92286 -0.00000 -0.00059 0.00024 -0.00036 1.92249 A29 2.26684 0.00005 -0.00124 0.00043 -0.00071 2.26613 A30 2.18330 -0.00005 0.00094 -0.00042 0.00063 2.18393 A31 1.82818 -0.00000 -0.00007 -0.00008 -0.00012 1.82807 A32 2.01595 -0.00008 0.00000 0.00004 0.00008 2.01603 A33 2.13184 -0.00004 -0.00126 -0.00043 -0.00159 2.13026 A34 2.12925 0.00011 0.00006 0.00016 0.00032 2.12957 A35 2.12121 0.00005 -0.00050 0.00029 -0.00021 2.12099 A36 1.83585 -0.00002 -0.00011 0.00005 -0.00007 1.83579 A37 1.90513 0.00007 0.00061 0.00079 0.00140 1.90653 A38 1.92809 -0.00005 0.00110 0.00100 0.00210 1.93019 A39 1.85867 0.00002 -0.00089 -0.00171 -0.00260 1.85606 A40 1.91429 -0.00003 -0.00148 0.00091 -0.00056 1.91373 A41 1.95254 -0.00003 0.00104 -0.00075 0.00029 1.95283 A42 1.90464 0.00002 -0.00034 -0.00029 -0.00062 1.90402 A43 1.89754 0.00005 -0.00114 0.00035 -0.00077 1.89677 A44 1.83031 0.00000 -0.00128 -0.00002 -0.00131 1.82901 A45 1.94423 -0.00004 0.00118 -0.00056 0.00062 1.94485 A46 2.00277 -0.00003 0.00190 -0.00045 0.00145 2.00422 A47 1.88744 -0.00004 0.00057 -0.00013 0.00044 1.88788 A48 1.90213 0.00005 -0.00122 0.00077 -0.00044 1.90169 A49 1.92234 0.00003 0.00028 -0.00127 -0.00100 1.92135 A50 1.85100 -0.00005 0.00031 -0.00009 0.00022 1.85122 A51 1.87225 0.00000 0.00077 0.00005 0.00082 1.87306 A52 1.96140 0.00003 -0.00094 0.00064 -0.00030 1.96110 A53 1.91120 -0.00002 -0.00072 0.00078 0.00006 1.91126 A54 1.94283 0.00001 0.00044 -0.00020 0.00023 1.94306 A55 2.00090 0.00001 -0.00032 0.00056 0.00023 2.00113 A56 1.96896 -0.00002 0.00030 -0.00050 -0.00019 1.96877 A57 1.94839 0.00001 0.00002 0.00020 0.00021 1.94860 A58 1.75474 0.00001 -0.00106 0.00028 -0.00079 1.75396 A59 1.88545 -0.00000 0.00018 -0.00032 -0.00014 1.88531 A60 1.89339 -0.00000 0.00087 -0.00025 0.00061 1.89401 A61 1.95519 -0.00001 0.00013 -0.00000 0.00013 1.95532 A62 1.87672 -0.00003 -0.00088 0.00045 -0.00044 1.87629 A63 1.94979 0.00001 -0.00039 0.00015 -0.00024 1.94955 A64 1.75747 0.00005 -0.00002 0.00001 -0.00000 1.75747 A65 1.96185 -0.00001 0.00021 -0.00011 0.00010 1.96195 A66 1.95276 -0.00001 0.00096 -0.00050 0.00046 1.95322 A67 2.27711 -0.00005 -0.00038 -0.00004 -0.00039 2.27672 A68 1.86821 0.00002 0.00019 -0.00001 0.00016 1.86837 A69 2.13750 0.00003 0.00016 0.00007 0.00022 2.13772 A70 2.11035 -0.00000 -0.00009 -0.00004 -0.00013 2.11022 A71 2.18640 0.00002 -0.00016 0.00013 -0.00004 2.18636 A72 1.98643 -0.00001 0.00025 -0.00009 0.00017 1.98660 A73 1.91620 0.00001 -0.00010 0.00003 -0.00005 1.91615 A74 2.26981 -0.00000 0.00028 -0.00005 0.00026 2.27007 A75 2.09712 -0.00000 -0.00025 -0.00000 -0.00024 2.09688 A76 2.20734 0.00001 0.00022 -0.00029 -0.00009 2.20726 A77 1.98429 -0.00001 0.00004 -0.00001 0.00004 1.98433 A78 2.09155 -0.00000 -0.00026 0.00030 0.00005 2.09160 A79 1.97631 0.00000 0.00008 0.00002 0.00007 1.97638 A80 2.10354 -0.00000 0.00025 -0.00014 0.00012 2.10366 A81 2.20321 -0.00000 -0.00029 0.00009 -0.00019 2.20302 D1 -2.09685 -0.00011 -0.00105 0.00653 0.00548 -2.09137 D2 2.28513 -0.00008 -0.00170 0.00807 0.00635 2.29148 D3 0.02079 -0.00019 -0.00024 0.00804 0.00780 0.02860 D4 -2.62831 0.00012 -0.02087 -0.01721 -0.03808 -2.66639 D5 -0.77501 -0.00005 -0.02291 -0.01798 -0.04088 -0.81589 D6 1.52593 -0.00042 -0.02282 -0.01830 -0.04114 1.48479 D7 2.63389 -0.00022 0.00810 0.00453 0.01262 2.64650 D8 0.78158 0.00006 0.00641 0.00607 0.01248 0.79406 D9 -1.45023 0.00047 0.00686 0.00537 0.01223 -1.43800 D10 -2.47192 -0.00016 -0.01091 -0.00910 -0.01999 -2.49191 D11 -0.63028 -0.00038 -0.01108 -0.01043 -0.02152 -0.65179 D12 1.66373 0.00022 -0.01188 -0.01000 -0.02188 1.64184 D13 -2.86469 0.00050 0.00358 0.00317 0.00677 -2.85792 D14 1.56502 -0.00034 0.00283 0.00485 0.00767 1.57269 D15 -0.73827 -0.00016 0.00304 0.00467 0.00769 -0.73058 D16 0.85496 0.00032 0.01277 0.00892 0.02168 0.87665 D17 2.60474 0.00017 0.01067 0.00817 0.01886 2.62360 D18 -1.39875 -0.00008 0.01262 0.00820 0.02081 -1.37794 D19 -1.99442 0.00018 0.02554 0.01897 0.04452 -1.94991 D20 2.43862 0.00019 0.02499 0.01985 0.04484 2.48346 D21 0.23582 0.00017 0.02500 0.02003 0.04502 0.28084 D22 1.36824 -0.00004 0.01078 0.00512 0.01589 1.38414 D23 -3.07697 -0.00020 0.01117 0.00335 0.01452 -3.06246 D24 -0.80327 -0.00012 0.01317 0.00356 0.01674 -0.78653 D25 -2.55054 0.00004 0.01311 0.00948 0.02260 -2.52794 D26 1.84206 0.00008 0.01279 0.00929 0.02208 1.86414 D27 -0.42245 0.00007 0.01091 0.00933 0.02024 -0.40220 D28 2.26011 -0.00009 -0.02682 -0.01717 -0.04400 2.21611 D29 0.15386 -0.00007 -0.02610 -0.01943 -0.04552 0.10833 D30 -1.91225 -0.00008 -0.02577 -0.01863 -0.04439 -1.95665 D31 1.46393 -0.00003 0.00085 -0.00202 -0.00116 1.46277 D32 -2.82460 -0.00002 -0.00052 -0.00163 -0.00215 -2.82675 D33 -0.68713 -0.00004 0.00085 -0.00218 -0.00133 -0.68846 D34 -1.27082 0.00001 -0.00032 0.00125 0.00093 -1.26988 D35 3.09709 -0.00003 0.00012 0.00099 0.00111 3.09820 D36 0.94807 -0.00001 -0.00023 0.00122 0.00098 0.94905 D37 -2.52021 0.00002 -0.00907 0.00163 -0.00744 -2.52765 D38 -0.37023 0.00001 -0.00817 0.00128 -0.00689 -0.37712 D39 1.68480 0.00005 -0.00977 0.00191 -0.00787 1.67693 D40 2.03853 0.00002 0.00643 -0.00108 0.00535 2.04387 D41 -0.08799 0.00000 0.00721 -0.00108 0.00613 -0.08186 D42 -2.16583 0.00001 0.00616 -0.00082 0.00534 -2.16049 D43 0.38117 0.00003 0.00273 0.00078 0.00351 0.38468 D44 -1.66154 0.00001 0.00396 0.00083 0.00480 -1.65673 D45 2.49460 -0.00000 0.00383 0.00023 0.00406 2.49866 D46 -2.88286 0.00001 0.00128 -0.00013 0.00114 -2.88172 D47 1.35762 -0.00001 0.00250 -0.00007 0.00243 1.36005 D48 -0.76943 -0.00002 0.00237 -0.00067 0.00169 -0.76774 D49 -0.13490 0.00000 -0.00203 0.00050 -0.00153 -0.13643 D50 3.03574 -0.00000 -0.00098 -0.00030 -0.00129 3.03445 D51 3.11020 0.00002 -0.00088 0.00130 0.00042 3.11062 D52 -0.00234 0.00002 0.00017 0.00050 0.00066 -0.00167 D53 -3.03897 -0.00001 0.00193 -0.00069 0.00122 -3.03775 D54 0.11864 0.00003 0.00003 0.00136 0.00137 0.12001 D55 0.00556 -0.00002 0.00066 -0.00137 -0.00071 0.00485 D56 -3.12002 0.00002 -0.00125 0.00068 -0.00056 -3.12058 D57 -3.08988 0.00005 0.00302 0.00122 0.00423 -3.08565 D58 0.01879 0.00005 0.00183 0.00212 0.00395 0.02274 D59 -0.06502 -0.00000 -0.00549 -0.00093 -0.00642 -0.07144 D60 3.04365 -0.00000 -0.00668 -0.00003 -0.00670 3.03695 D61 -0.03731 -0.00002 -0.00300 -0.00077 -0.00378 -0.04108 D62 3.10207 -0.00004 -0.00289 0.00020 -0.00270 3.09937 D63 -3.06236 0.00004 0.00558 0.00142 0.00701 -3.05535 D64 0.07702 0.00002 0.00569 0.00239 0.00809 0.08510 D65 -3.12653 -0.00003 -0.00094 -0.00112 -0.00206 -3.12859 D66 0.01757 0.00001 -0.00063 -0.00038 -0.00101 0.01657 D67 0.01830 -0.00000 0.00245 -0.00005 0.00241 0.02071 D68 -3.12095 0.00001 0.00234 -0.00107 0.00127 -3.11968 D69 0.00455 -0.00001 0.00125 -0.00125 0.00001 0.00456 D70 -3.12619 0.00004 0.00171 0.00143 0.00314 -3.12305 D71 -0.00625 0.00002 -0.00118 0.00162 0.00044 -0.00582 D72 3.11823 -0.00002 0.00086 -0.00057 0.00028 3.11852 D73 0.74287 0.00003 -0.00985 -0.00377 -0.01362 0.72925 D74 2.80249 0.00000 -0.00987 -0.00432 -0.01419 2.78830 D75 -1.31203 0.00002 -0.01051 -0.00355 -0.01406 -1.32608 D76 2.85754 -0.00001 -0.00902 -0.00147 -0.01050 2.84704 D77 -1.36603 -0.00003 -0.00905 -0.00202 -0.01107 -1.37710 D78 0.80264 -0.00001 -0.00968 -0.00125 -0.01093 0.79171 D79 -1.30966 -0.00002 -0.00976 -0.00171 -0.01147 -1.32113 D80 0.74996 -0.00004 -0.00978 -0.00226 -0.01204 0.73792 D81 2.91863 -0.00003 -0.01042 -0.00148 -0.01191 2.90672 D82 2.79025 -0.00003 0.00516 -0.00107 0.00409 2.79434 D83 0.67349 -0.00002 0.00565 -0.00092 0.00472 0.67821 D84 -1.30847 -0.00002 0.00509 -0.00066 0.00443 -1.30404 D85 -1.41226 0.00001 0.00396 -0.00089 0.00307 -1.40920 D86 2.75416 0.00003 0.00445 -0.00075 0.00370 2.75785 D87 0.77220 0.00003 0.00389 -0.00048 0.00341 0.77561 D88 0.70678 -0.00002 0.00509 -0.00079 0.00430 0.71109 D89 -1.40998 0.00000 0.00558 -0.00065 0.00493 -1.40505 D90 2.89125 0.00000 0.00503 -0.00038 0.00464 2.89589 D91 -1.48576 0.00000 -0.00223 -0.00008 -0.00231 -1.48807 D92 0.50423 -0.00001 -0.00320 0.00044 -0.00276 0.50148 D93 2.58503 0.00001 -0.00198 -0.00019 -0.00217 2.58286 D94 2.69608 -0.00002 -0.00222 0.00117 -0.00106 2.69502 D95 -1.59711 -0.00002 -0.00319 0.00169 -0.00151 -1.59862 D96 0.48369 -0.00001 -0.00198 0.00106 -0.00092 0.48277 D97 0.54501 -0.00002 -0.00091 -0.00018 -0.00109 0.54393 D98 2.53501 -0.00003 -0.00188 0.00034 -0.00154 2.53348 D99 -1.66738 -0.00001 -0.00067 -0.00028 -0.00095 -1.66833 D100 -0.78586 -0.00002 -0.00072 -0.00023 -0.00095 -0.78681 D101 -2.83450 -0.00002 -0.00053 -0.00040 -0.00093 -2.83543 D102 1.36133 -0.00003 -0.00120 -0.00006 -0.00126 1.36008 D103 1.35344 -0.00001 -0.00162 0.00037 -0.00125 1.35218 D104 -0.69520 -0.00001 -0.00143 0.00019 -0.00124 -0.69644 D105 -2.78256 -0.00002 -0.00209 0.00054 -0.00156 -2.78411 D106 -2.95385 -0.00001 -0.00159 0.00005 -0.00154 -2.95540 D107 1.28070 -0.00001 -0.00140 -0.00012 -0.00153 1.27917 D108 -0.80666 -0.00002 -0.00207 0.00022 -0.00185 -0.80851 D109 -0.00126 -0.00001 -0.00088 0.00044 -0.00044 -0.00170 D110 3.13072 -0.00005 -0.00128 -0.00193 -0.00321 3.12752 D111 -3.11665 -0.00001 0.00007 -0.00028 -0.00021 -3.11686 D112 0.01533 -0.00005 -0.00033 -0.00265 -0.00298 0.01235 D113 -0.04223 0.00000 -0.00052 -0.00047 -0.00099 -0.04322 D114 3.11118 0.00005 -0.00002 0.00244 0.00242 3.11360 D115 3.09672 -0.00003 -0.00084 -0.00125 -0.00209 3.09463 D116 -0.03305 0.00002 -0.00035 0.00166 0.00131 -0.03174 Item Value Threshold Converged? Maximum Force 0.002094 0.002500 YES RMS Force 0.000219 0.001667 YES Maximum Displacement 0.172064 0.010000 NO RMS Displacement 0.034506 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.890031 0.000000 3 P 2.871120 5.458957 0.000000 4 O 1.605138 1.660754 4.038056 0.000000 5 O 1.637376 3.865658 1.627068 2.519440 0.000000 6 O 3.897310 1.604448 6.464172 2.432108 4.932032 7 O 1.584678 3.913830 3.169601 2.475765 2.565114 8 O 3.105393 1.596239 5.895987 2.568858 4.463879 9 O 3.801703 6.159768 1.594928 5.014394 2.558928 10 O 3.963065 6.155689 1.590609 4.693327 2.485070 11 O 9.307220 7.091752 11.662416 7.832257 10.238992 12 O 8.560312 6.119622 10.664744 6.962156 9.167307 13 O 6.014010 4.169169 8.137851 4.496179 6.750705 14 O 1.483195 3.139860 3.606555 2.585475 2.597967 15 O 3.735024 1.471561 5.836074 2.642024 4.226076 16 O 3.092060 5.948825 1.487725 4.453702 2.575723 17 O 8.285396 8.285284 10.032762 7.791589 9.386401 18 N 7.302412 5.941650 9.401170 6.022533 8.208708 19 N 5.138653 4.385415 7.364036 4.138401 6.248887 20 N 5.998311 6.152231 7.899974 5.573552 7.173004 21 N 8.651145 7.768811 10.603008 7.628343 9.625896 22 C 5.290213 2.653026 7.836733 3.818526 6.267652 23 C 7.274309 5.466404 9.412097 5.813685 8.078754 24 C 6.148578 3.749065 8.414379 4.566974 6.892707 25 C 7.912968 5.702831 10.295404 6.434551 8.856142 26 C 7.624635 5.114153 9.955570 6.065357 8.428399 27 C 6.471748 5.520838 8.592171 5.390088 7.496626 28 C 7.270390 7.111191 9.146829 6.662669 8.381930 29 C 7.422347 6.769408 9.412597 6.518010 8.468288 30 C 4.934034 4.879946 7.037739 4.348372 6.137670 31 C 8.550045 7.318910 10.558707 7.342720 9.453083 32 H 2.147262 4.804161 2.679953 3.320569 2.633345 33 H 2.668311 2.162767 5.325744 2.669456 4.016839 34 H 4.626267 6.945105 2.151597 5.406890 3.295138 35 H 3.801786 6.180789 2.166433 5.161217 2.914570 36 H 9.579467 7.509079 11.976552 8.178539 10.600265 37 H 8.625812 6.093862 10.656942 7.027447 9.132806 38 H 4.530825 3.470881 6.840195 3.332987 5.589281 39 H 5.542253 2.678678 8.042754 4.131781 6.427475 40 H 5.756716 3.274296 8.451510 4.420322 6.924753 41 H 8.004824 6.246033 9.943410 6.519255 8.647935 42 H 6.147133 3.788588 8.172313 4.545219 6.648407 43 H 7.557340 5.385017 10.099367 6.177143 8.665279 44 H 7.921715 5.224338 10.380614 6.411237 8.806257 45 H 3.973060 4.314003 6.125009 3.622834 5.255865 46 H 9.434208 8.034851 11.410558 8.148578 10.271610 6 7 8 9 10 6 O 0.000000 7 O 4.413008 0.000000 8 O 2.509867 3.998492 0.000000 9 O 7.406914 4.467256 6.481270 0.000000 10 O 6.987855 4.156920 6.914525 2.478202 0.000000 11 O 5.564924 9.344413 7.659939 12.787100 11.838946 12 O 4.875537 8.963748 7.104885 11.615485 10.665223 13 O 2.682421 6.107765 5.170298 9.298938 8.238731 14 O 4.420745 2.648651 2.714500 4.013886 4.954139 15 O 2.617459 5.023270 2.639231 6.263587 6.370715 16 O 6.793138 2.709649 6.115822 2.629738 2.638385 17 O 7.142916 7.127504 8.259425 11.511829 10.427855 18 N 4.380990 6.919096 6.564258 10.739520 9.536203 19 N 3.119730 4.584594 4.743172 8.708426 7.769877 20 N 5.207000 4.892667 6.096203 9.327470 8.432940 21 N 6.283416 7.906326 8.145950 12.052749 10.762635 22 C 1.444951 5.850630 3.363688 8.702521 8.296131 23 C 3.901405 7.199376 6.287062 10.632990 9.493096 24 C 2.425506 6.576483 4.759439 9.383521 8.604960 25 C 4.164635 8.002302 6.313030 11.400845 10.521875 26 C 3.781637 8.007473 5.912334 10.912018 10.145632 27 C 4.080611 5.891544 5.947252 9.972608 8.862757 28 C 5.938637 6.223381 7.166735 10.609087 9.542678 29 C 5.390311 6.610385 7.045474 10.856019 9.686485 30 C 3.945588 4.030701 4.935492 8.422621 7.587421 31 C 5.760283 8.019266 7.866412 11.953469 10.646300 32 H 5.387425 0.992462 4.855339 4.006192 3.739836 33 H 3.345269 3.687375 0.988092 5.776278 6.493738 34 H 7.673355 4.524725 7.659106 3.049237 0.972453 35 H 7.506958 4.512681 6.265833 0.973805 3.365614 36 H 5.947670 9.482518 7.937761 13.153552 12.208202 37 H 5.046228 9.186534 7.148520 11.500912 10.631678 38 H 2.168547 4.260852 4.040732 8.109927 7.231909 39 H 2.097110 6.354059 3.362059 8.728992 8.531554 40 H 2.043302 6.159881 3.512759 9.347042 9.028382 41 H 4.749379 7.936743 7.210467 11.174327 9.860667 42 H 2.804907 6.731770 5.049697 9.062645 8.223645 43 H 3.862337 7.605562 5.733652 11.190416 10.485587 44 H 4.052437 8.424389 5.827436 11.231636 10.688234 45 H 3.719225 3.028649 4.245536 7.462861 6.821183 46 H 6.453341 8.981759 8.664043 12.786837 11.416335 11 12 13 14 15 11 O 0.000000 12 O 2.702719 0.000000 13 O 3.605396 3.077924 0.000000 14 O 9.918166 9.209435 6.880368 0.000000 15 O 7.565133 6.103172 4.766157 3.850826 0.000000 16 O 11.862991 11.191724 8.439832 3.763331 6.627632 17 O 7.257264 8.858690 6.434706 9.080386 9.633003 18 N 3.212339 4.298577 2.332006 8.199462 6.842349 19 N 5.172471 5.733836 2.834176 5.998470 5.632382 20 N 6.938805 7.980746 5.169468 6.775496 7.549593 21 N 4.587734 6.331548 4.560442 9.555913 8.845282 22 C 4.536841 3.759290 2.436560 5.665255 3.139619 23 C 2.481245 2.874374 1.418387 8.120678 6.102389 24 C 3.652198 2.456126 1.442942 6.785176 4.024076 25 C 1.403082 2.380163 2.347561 8.525821 6.235858 26 C 2.449547 1.413527 2.389885 8.167524 5.307664 27 C 4.361949 5.379454 2.838373 7.356332 6.644926 28 C 6.411865 7.811742 5.271449 8.093573 8.438300 29 C 5.048823 6.486812 4.171035 8.301472 7.962593 30 C 6.414956 7.105136 4.186920 5.743838 6.265428 31 C 3.458692 5.093513 3.662274 9.464316 8.237215 32 H 10.284421 9.887977 7.013991 3.050986 5.807813 33 H 8.624422 8.029811 6.005266 1.884986 3.024813 34 H 12.363050 11.297551 8.775299 5.647627 7.257503 35 H 12.992031 11.913619 9.591757 3.665705 6.338634 36 H 0.970028 3.658057 4.071526 10.178388 8.128964 37 H 3.611441 0.969686 3.618745 9.219078 5.845253 38 H 5.122472 5.222240 2.248767 5.399263 4.653525 39 H 5.162091 4.014105 3.361237 5.724975 2.690116 40 H 4.213563 4.083640 2.847149 6.007542 3.972589 41 H 2.621445 2.691347 2.085978 8.938872 6.731214 42 H 4.430608 2.568992 2.054995 6.838717 3.713459 43 H 2.077958 3.318220 2.694814 8.044835 6.088049 44 H 2.892178 2.087272 3.308054 8.274163 5.320718 45 H 7.148743 7.562016 4.602472 4.733808 5.744491 46 H 3.146477 4.886249 4.112690 10.356192 8.827644 16 17 18 19 20 16 O 0.000000 17 O 9.317157 0.000000 18 N 9.375213 4.604957 0.000000 19 N 7.161758 4.075074 2.491842 0.000000 20 N 7.248365 2.306906 4.100243 2.381592 0.000000 21 N 10.297947 3.060882 2.255753 3.568569 3.770361 22 C 8.226787 7.621492 4.226600 3.738257 5.961577 23 C 9.605617 6.025340 1.451766 3.197645 5.257299 24 C 8.869480 7.613349 3.526788 3.858783 6.226574 25 C 10.514258 6.764976 2.524046 4.038859 6.043444 26 C 10.377764 8.024157 3.691596 4.740477 6.985985 27 C 8.397355 3.606594 1.374860 1.369616 2.741897 28 C 8.551887 1.217975 3.610667 2.858312 1.431029 29 C 9.037955 2.386498 2.218672 2.414215 2.427444 30 C 6.568529 3.471092 3.659832 1.378540 1.288486 31 C 10.435743 4.271618 1.395691 3.546424 4.501715 32 H 1.853261 7.621752 7.759517 5.435693 5.474431 33 H 5.514382 8.717203 7.369315 5.377773 6.484529 34 H 2.717269 10.461293 9.896851 8.129510 8.572269 35 H 2.809634 11.621358 11.001142 8.866097 9.400351 36 H 12.060605 6.678860 3.119442 5.110450 6.600162 37 H 11.299157 9.689749 5.149377 6.356124 8.670539 38 H 6.821676 5.086032 2.806932 1.014389 3.283778 39 H 8.567199 8.688082 5.269103 4.798791 6.977566 40 H 8.684400 7.167142 4.062961 3.593289 5.629057 41 H 10.208931 6.609513 2.074419 4.085944 6.043115 42 H 8.796002 8.437807 4.321306 4.598775 6.977668 43 H 10.214104 6.312940 2.660510 3.642063 5.501736 44 H 10.816836 8.638087 4.546913 5.367121 7.548797 45 H 5.617093 4.364541 4.542940 2.072754 2.060614 46 H 11.364474 5.192024 2.157581 4.540029 5.580375 21 22 23 24 25 21 N 0.000000 22 C 6.284419 0.000000 23 C 3.636007 3.408067 0.000000 24 C 5.760157 1.529392 2.346064 0.000000 25 C 4.395375 3.197975 1.543177 2.374195 0.000000 26 C 5.786510 2.556040 2.367660 1.547172 1.536460 27 C 2.264196 4.312726 2.560328 4.042098 3.494847 28 C 2.583505 6.435495 4.978678 6.439538 5.766204 29 C 1.383396 5.640130 3.643643 5.383555 4.478705 30 C 4.073719 4.799399 4.548406 5.148810 5.337309 31 C 1.305047 5.553910 2.527349 4.802836 3.320073 32 H 8.620229 6.828909 8.093079 7.521691 8.953235 33 H 8.861184 4.314089 7.161271 5.661411 7.268290 34 H 10.959352 9.006505 9.963939 9.262691 11.072181 35 H 12.287683 8.795085 10.918410 9.616098 11.593450 36 H 4.048047 5.028822 2.836325 4.309255 1.936530 37 H 7.245254 3.910140 3.701973 2.725239 3.233860 38 H 4.354674 2.912734 3.035655 3.105771 3.838357 39 H 7.351205 1.094377 4.326940 2.159232 3.934291 40 H 5.919817 1.094220 3.453702 2.187269 2.947708 41 H 3.962471 4.235205 1.096691 2.921449 2.164211 42 H 6.574728 2.158185 3.084206 1.095393 3.290203 43 H 4.317915 2.956090 2.154589 2.685085 1.100193 44 H 6.538178 2.642099 3.347673 2.213633 2.197921 45 H 5.156348 4.808899 5.227240 5.387052 5.961582 46 H 2.131903 6.068368 2.795552 5.126508 3.407251 26 27 28 29 30 26 C 0.000000 27 C 4.546127 0.000000 28 C 6.939322 2.470668 0.000000 29 C 5.722834 1.384275 1.466170 0.000000 30 C 6.069107 2.324326 2.374067 2.707940 0.000000 31 C 4.683293 2.194238 3.576930 2.136023 4.443654 32 H 8.967666 6.701140 6.814612 7.319333 4.766059 33 H 6.869330 6.655186 7.668522 7.691260 5.373703 34 H 10.792814 9.175524 9.657437 9.889109 7.844828 35 H 11.119683 10.177220 10.734590 11.045644 8.510016 36 H 3.259389 4.165968 5.940138 4.617703 6.238558 37 H 1.952965 6.150389 8.607096 7.324395 7.712064 38 H 4.216166 2.092736 3.869672 3.336084 2.100487 39 H 2.953319 5.406718 7.505916 6.730332 5.792285 40 H 2.703518 4.071552 6.034161 5.281455 4.579444 41 H 2.755103 3.333772 5.639281 4.241968 5.405848 42 H 2.196924 4.856678 7.251969 6.210236 5.849427 43 H 2.155207 3.248227 5.317982 4.190698 4.815572 44 H 1.099624 5.279639 7.566969 6.428301 6.617678 45 H 6.477954 3.283389 3.367496 3.796289 1.090057 46 H 4.740600 3.222712 4.605369 3.193660 5.508197 31 32 33 34 35 31 C 0.000000 32 H 8.804202 0.000000 33 H 8.659550 4.416379 0.000000 34 H 10.927261 3.961430 7.235470 0.000000 35 H 12.226320 4.056445 5.461413 3.891933 0.000000 36 H 3.071800 10.409140 8.887769 12.688415 13.328448 37 H 6.019866 10.100213 8.044241 11.315214 11.805979 38 H 4.078319 5.178770 4.721285 7.689188 8.286522 39 H 6.576207 7.307584 4.271836 9.316772 8.785538 40 H 5.285135 7.152098 4.497058 9.701123 9.361651 41 H 2.724115 8.789768 8.068009 10.303567 11.535569 42 H 5.578064 7.629207 5.871346 8.918873 9.366918 43 H 3.494140 8.570926 6.690053 11.038914 11.297999 44 H 5.503299 9.403475 6.799953 11.387035 11.362346 45 H 5.455998 3.782221 4.534600 7.110189 7.495694 46 H 1.082608 9.774702 9.496664 11.709775 13.092999 36 37 38 39 40 36 H 0.000000 37 H 4.572519 0.000000 38 H 5.242642 5.729690 0.000000 39 H 5.740999 3.913754 3.939721 0.000000 40 H 4.544155 4.387952 2.992993 1.782794 0.000000 41 H 3.087641 3.529291 3.929278 5.046505 4.417442 42 H 5.183837 2.505773 3.751601 2.398912 3.072529 43 H 2.210292 4.062567 3.525349 3.748567 2.357063 44 H 3.633760 2.308895 4.826020 2.725740 2.598971 45 H 7.055489 8.064049 2.359716 5.688312 4.683693 46 H 2.779041 5.836474 4.959822 7.019367 5.837134 41 42 43 44 45 41 H 0.000000 42 H 3.365875 0.000000 43 H 3.048329 3.748123 0.000000 44 H 3.816601 2.805170 2.435550 0.000000 45 H 6.106294 5.985615 5.408175 6.948633 0.000000 46 H 2.629109 5.829813 3.819534 5.571099 6.501858 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.261234 -0.006887 -0.597884 2 15 0 1.139570 -1.941217 -0.928326 3 15 0 5.529071 0.639048 1.040106 4 8 0 1.902706 -0.711504 -0.113750 5 8 0 4.269122 -0.315726 0.655024 6 8 0 -0.357496 -1.453730 -0.619451 7 8 0 2.891516 1.529198 -0.475581 8 8 0 1.336250 -1.569045 -2.468061 9 8 0 6.826012 -0.226585 0.704819 10 8 0 5.486712 0.576870 2.628934 11 8 0 -5.866563 -1.670716 0.136515 12 8 0 -4.304660 -3.471626 1.410045 13 8 0 -2.429576 -1.059350 1.037756 14 8 0 3.775879 -0.530458 -1.886636 15 8 0 1.496153 -3.296379 -0.479020 16 8 0 5.419946 1.973491 0.391509 17 8 0 -3.295763 5.055120 -0.770122 18 7 0 -3.867893 0.758885 0.785726 19 7 0 -1.684432 1.346912 -0.261173 20 7 0 -1.507356 3.612306 -0.974344 21 7 0 -4.844759 2.780698 0.570256 22 6 0 -1.479139 -2.346646 -0.799733 23 6 0 -3.792139 -0.665709 1.054830 24 6 0 -2.302725 -2.387547 0.488317 25 6 0 -4.474413 -1.561741 -0.000169 26 6 0 -3.745783 -2.891380 0.248568 27 6 0 -2.965302 1.586385 0.160573 28 6 0 -2.845519 3.938490 -0.586054 29 6 0 -3.570691 2.824713 0.033044 30 6 0 -1.023718 2.431096 -0.798179 31 6 0 -4.989382 1.559566 1.007369 32 1 0 3.702427 2.072989 -0.297553 33 1 0 2.281712 -1.368235 -2.673252 34 1 0 5.747793 1.422450 3.032043 35 1 0 7.039923 -0.232033 -0.245186 36 1 0 -6.271359 -0.905895 -0.301827 37 1 0 -3.883133 -4.331912 1.560084 38 1 0 -1.215700 0.464727 -0.085030 39 1 0 -1.132643 -3.354811 -1.047128 40 1 0 -2.056310 -1.950165 -1.640561 41 1 0 -4.251377 -0.853863 2.032802 42 1 0 -1.785315 -3.000851 1.233992 43 1 0 -4.192320 -1.189734 -0.996392 44 1 0 -3.815941 -3.565931 -0.617013 45 1 0 0.006035 2.218235 -1.085448 46 1 0 -5.859863 1.159408 1.511530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1821120 0.0661362 0.0540800 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4078.1369182758 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50173583 A.U. after 12 cycles Convg = 0.5270D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002084271 RMS 0.000206049 Step number 44 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.57D-01 DXMaxT set to 7.99D-01 Eigenvalues --- 0.00055 0.00266 0.00332 0.00585 0.00774 Eigenvalues --- 0.00979 0.01223 0.01302 0.01394 0.01760 Eigenvalues --- 0.02029 0.02162 0.02189 0.02306 0.02415 Eigenvalues --- 0.02528 0.02688 0.02845 0.02957 0.03257 Eigenvalues --- 0.03484 0.03772 0.04361 0.04472 0.04648 Eigenvalues --- 0.05063 0.05305 0.05368 0.05484 0.05522 Eigenvalues --- 0.05595 0.05644 0.05774 0.05932 0.06026 Eigenvalues --- 0.06537 0.07094 0.07446 0.07527 0.08193 Eigenvalues --- 0.09194 0.09776 0.11745 0.12753 0.13320 Eigenvalues --- 0.13589 0.13780 0.14547 0.14725 0.15325 Eigenvalues --- 0.15487 0.15637 0.15900 0.15938 0.15988 Eigenvalues --- 0.16009 0.16035 0.16062 0.16331 0.16474 Eigenvalues --- 0.16883 0.17191 0.17391 0.17669 0.18204 Eigenvalues --- 0.19971 0.20221 0.21155 0.21605 0.21941 Eigenvalues --- 0.22270 0.22618 0.23217 0.23334 0.23824 Eigenvalues --- 0.24484 0.24872 0.24998 0.25052 0.25200 Eigenvalues --- 0.25733 0.26878 0.27308 0.27656 0.28918 Eigenvalues --- 0.33910 0.34043 0.34175 0.34250 0.34262 Eigenvalues --- 0.34384 0.35543 0.37151 0.38822 0.39561 Eigenvalues --- 0.39990 0.41608 0.41771 0.43391 0.44329 Eigenvalues --- 0.46373 0.46900 0.50078 0.51097 0.51167 Eigenvalues --- 0.51499 0.53702 0.54636 0.55875 0.56618 Eigenvalues --- 0.59179 0.60199 0.61149 0.62525 0.65714 Eigenvalues --- 0.67479 0.71141 0.73132 0.76990 0.78591 Eigenvalues --- 0.81022 0.84026 0.93228 0.94128 0.95449 Eigenvalues --- 0.96221 0.98863 0.99679 0.99861 1.01412 Eigenvalues --- 1.02512 1.119661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.56548 -0.76986 0.78559 -0.16476 -0.70978 DIIS coeff's: -0.01500 0.28444 0.14584 -0.14794 0.06221 DIIS coeff's: -0.18640 0.15018 Cosine: 0.963 > 0.500 Length: 0.864 GDIIS step was calculated using 12 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.04285190 RMS(Int)= 0.00097217 Iteration 2 RMS(Cart)= 0.00246963 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03327 -0.00011 -0.00079 -0.00016 -0.00095 3.03233 R2 3.09419 0.00016 -0.00218 -0.00039 -0.00257 3.09162 R3 2.99461 -0.00046 0.00195 0.00001 0.00196 2.99656 R4 2.80283 0.00053 0.00027 0.00052 0.00079 2.80362 R5 3.13837 0.00021 0.00201 0.00033 0.00234 3.14071 R6 3.03197 0.00020 -0.00011 -0.00012 -0.00023 3.03174 R7 3.01646 -0.00081 -0.00093 -0.00042 -0.00135 3.01510 R8 2.78085 0.00005 0.00005 0.00006 0.00011 2.78096 R9 3.07471 0.00060 0.00211 0.00130 0.00341 3.07813 R10 3.01398 0.00039 -0.00071 0.00020 -0.00050 3.01347 R11 3.00581 0.00016 -0.00044 -0.00004 -0.00048 3.00534 R12 2.81139 -0.00035 -0.00030 -0.00040 -0.00070 2.81069 R13 2.73056 -0.00026 -0.00059 -0.00051 -0.00110 2.72946 R14 1.87548 0.00009 -0.00203 -0.00043 -0.00246 1.87302 R15 1.86722 0.00048 -0.00038 -0.00004 -0.00042 1.86680 R16 1.84023 -0.00001 0.00010 0.00005 0.00014 1.84037 R17 1.83767 -0.00001 -0.00002 -0.00006 -0.00008 1.83759 R18 2.65144 -0.00005 0.00024 -0.00015 0.00009 2.65153 R19 1.83309 0.00001 0.00001 0.00003 0.00004 1.83313 R20 2.67118 -0.00007 0.00028 0.00010 0.00038 2.67156 R21 1.83244 0.00001 0.00002 0.00000 0.00003 1.83247 R22 2.68036 -0.00003 0.00059 -0.00032 0.00027 2.68063 R23 2.72676 0.00027 -0.00062 0.00027 -0.00036 2.72641 R24 2.30164 -0.00000 0.00003 -0.00003 -0.00001 2.30163 R25 2.74344 0.00028 -0.00093 0.00056 -0.00037 2.74307 R26 2.59811 -0.00002 -0.00008 0.00013 0.00005 2.59815 R27 2.63747 0.00012 -0.00022 0.00024 0.00001 2.63748 R28 2.58820 -0.00010 -0.00005 0.00002 -0.00003 2.58817 R29 2.60506 0.00031 -0.00073 0.00051 -0.00023 2.60483 R30 1.91692 0.00001 0.00003 -0.00008 -0.00005 1.91687 R31 2.70425 -0.00021 0.00044 -0.00025 0.00019 2.70445 R32 2.43489 -0.00021 0.00042 -0.00030 0.00012 2.43500 R33 2.61424 -0.00005 0.00011 -0.00001 0.00010 2.61434 R34 2.46618 -0.00007 0.00014 -0.00013 0.00001 2.46619 R35 2.89013 0.00006 0.00089 0.00051 0.00140 2.89153 R36 2.06807 0.00001 -0.00005 0.00000 -0.00005 2.06803 R37 2.06778 0.00004 -0.00017 -0.00008 -0.00025 2.06753 R38 2.91618 0.00001 -0.00032 0.00007 -0.00026 2.91592 R39 2.07245 -0.00000 -0.00001 0.00002 0.00001 2.07246 R40 2.92373 0.00000 -0.00001 0.00001 0.00001 2.92374 R41 2.06999 -0.00001 0.00013 -0.00008 0.00005 2.07004 R42 2.90349 -0.00003 0.00021 -0.00008 0.00013 2.90362 R43 2.07906 0.00003 -0.00016 0.00021 0.00005 2.07911 R44 2.07799 -0.00000 0.00006 -0.00003 0.00002 2.07801 R45 2.61590 0.00010 -0.00021 0.00006 -0.00015 2.61575 R46 2.77066 -0.00003 0.00008 -0.00003 0.00005 2.77071 R47 2.05991 0.00006 -0.00015 0.00012 -0.00003 2.05987 R48 2.04583 0.00001 -0.00001 -0.00001 -0.00003 2.04581 A1 1.77970 -0.00033 0.00250 -0.00078 0.00171 1.78141 A2 1.77703 0.00024 -0.00304 0.00097 -0.00207 1.77496 A3 1.98317 0.00048 0.00117 0.00015 0.00132 1.98449 A4 1.84148 -0.00010 -0.00038 -0.00022 -0.00060 1.84088 A5 1.96569 -0.00007 -0.00066 0.00106 0.00039 1.96608 A6 2.08311 -0.00023 0.00054 -0.00118 -0.00063 2.08248 A7 1.68037 -0.00006 -0.00261 -0.00026 -0.00287 1.67750 A8 1.81714 0.00071 0.00011 -0.00063 -0.00052 1.81662 A9 2.00510 -0.00040 0.00055 0.00052 0.00108 2.00618 A10 1.80269 -0.00020 0.00025 0.00025 0.00049 1.80319 A11 2.03434 -0.00019 0.00154 -0.00014 0.00140 2.03574 A12 2.07074 0.00018 -0.00035 0.00014 -0.00021 2.07053 A13 1.83532 0.00002 0.00074 0.00073 0.00147 1.83680 A14 1.76486 -0.00014 -0.00063 -0.00135 -0.00199 1.76287 A15 1.94590 0.00004 -0.00240 0.00036 -0.00204 1.94386 A16 1.78281 0.00006 0.00011 -0.00010 0.00001 1.78282 A17 2.04297 -0.00010 0.00097 -0.00049 0.00047 2.04344 A18 2.05849 0.00009 0.00116 0.00074 0.00190 2.06038 A19 2.17246 0.00208 -0.00462 -0.00144 -0.00606 2.16640 A20 2.14967 -0.00022 -0.00726 -0.00344 -0.01070 2.13897 A21 2.10892 0.00021 0.00215 0.00170 0.00384 2.11276 A22 1.93300 0.00009 -0.00213 -0.00042 -0.00255 1.93045 A23 1.94507 -0.00041 -0.00005 -0.00284 -0.00289 1.94218 A24 1.96789 0.00013 -0.00088 0.00016 -0.00072 1.96718 A25 1.95295 0.00005 -0.00055 -0.00008 -0.00063 1.95233 A26 1.88472 0.00003 -0.00027 0.00014 -0.00013 1.88459 A27 1.89594 -0.00005 0.00015 -0.00038 -0.00023 1.89572 A28 1.92249 0.00000 -0.00052 0.00011 -0.00044 1.92206 A29 2.26613 0.00028 -0.00075 0.00068 -0.00004 2.26609 A30 2.18393 -0.00026 0.00091 -0.00071 0.00023 2.18417 A31 1.82807 -0.00002 -0.00011 0.00005 -0.00004 1.82802 A32 2.01603 -0.00012 0.00010 -0.00012 -0.00002 2.01601 A33 2.13026 0.00009 -0.00120 0.00024 -0.00096 2.12930 A34 2.12957 0.00004 0.00046 -0.00025 0.00022 2.12979 A35 2.12099 0.00008 -0.00046 0.00036 -0.00010 2.12089 A36 1.83579 0.00001 -0.00012 0.00015 0.00002 1.83581 A37 1.90653 0.00019 0.00200 0.00118 0.00318 1.90971 A38 1.93019 -0.00020 0.00141 0.00050 0.00191 1.93210 A39 1.85606 0.00005 -0.00202 -0.00131 -0.00333 1.85274 A40 1.91373 0.00001 -0.00134 0.00037 -0.00098 1.91275 A41 1.95283 -0.00008 0.00037 -0.00038 -0.00000 1.95283 A42 1.90402 0.00003 -0.00039 -0.00039 -0.00078 1.90324 A43 1.89677 0.00020 -0.00113 0.00051 -0.00060 1.89616 A44 1.82901 0.00004 -0.00128 0.00023 -0.00107 1.82793 A45 1.94485 -0.00012 0.00106 -0.00075 0.00031 1.94515 A46 2.00422 -0.00019 0.00173 -0.00035 0.00139 2.00561 A47 1.88788 -0.00004 0.00050 -0.00046 0.00003 1.88792 A48 1.90169 0.00011 -0.00088 0.00081 -0.00007 1.90162 A49 1.92135 0.00009 0.00002 -0.00012 -0.00010 1.92125 A50 1.85122 -0.00010 0.00043 -0.00014 0.00029 1.85151 A51 1.87306 0.00002 0.00075 -0.00058 0.00017 1.87323 A52 1.96110 0.00007 -0.00113 0.00050 -0.00062 1.96048 A53 1.91126 -0.00006 -0.00018 0.00034 0.00017 1.91143 A54 1.94306 -0.00002 0.00021 -0.00008 0.00013 1.94319 A55 2.00113 0.00002 -0.00014 0.00050 0.00036 2.00149 A56 1.96877 -0.00003 0.00005 -0.00034 -0.00029 1.96848 A57 1.94860 0.00000 0.00004 0.00012 0.00016 1.94875 A58 1.75396 -0.00000 -0.00086 0.00018 -0.00069 1.75327 A59 1.88531 0.00000 -0.00001 -0.00001 -0.00001 1.88530 A60 1.89401 0.00000 0.00091 -0.00049 0.00043 1.89443 A61 1.95532 -0.00004 0.00022 0.00017 0.00039 1.95571 A62 1.87629 -0.00004 -0.00051 0.00028 -0.00023 1.87606 A63 1.94955 0.00002 -0.00036 0.00017 -0.00019 1.94936 A64 1.75747 0.00010 0.00022 -0.00020 0.00002 1.75749 A65 1.96195 -0.00002 -0.00006 0.00006 0.00000 1.96195 A66 1.95322 -0.00002 0.00055 -0.00053 0.00002 1.95324 A67 2.27672 0.00004 -0.00038 0.00008 -0.00028 2.27644 A68 1.86837 -0.00003 0.00019 -0.00009 0.00009 1.86847 A69 2.13772 -0.00001 0.00015 0.00005 0.00020 2.13792 A70 2.11022 0.00001 -0.00012 0.00002 -0.00010 2.11012 A71 2.18636 0.00002 -0.00007 0.00007 -0.00000 2.18636 A72 1.98660 -0.00003 0.00019 -0.00009 0.00010 1.98670 A73 1.91615 0.00003 -0.00008 0.00002 -0.00005 1.91610 A74 2.27007 -0.00007 0.00026 -0.00008 0.00019 2.27025 A75 2.09688 0.00004 -0.00023 0.00003 -0.00019 2.09669 A76 2.20726 0.00003 0.00017 -0.00020 -0.00004 2.20722 A77 1.98433 -0.00002 0.00022 -0.00014 0.00008 1.98441 A78 2.09160 -0.00002 -0.00039 0.00034 -0.00004 2.09155 A79 1.97638 0.00001 0.00011 -0.00012 -0.00002 1.97636 A80 2.10366 -0.00003 0.00019 -0.00006 0.00013 2.10378 A81 2.20302 0.00001 -0.00028 0.00017 -0.00011 2.20291 D1 -2.09137 -0.00008 0.01623 0.00677 0.02299 -2.06838 D2 2.29148 0.00006 0.01679 0.00695 0.02375 2.31523 D3 0.02860 -0.00013 0.01761 0.00762 0.02525 0.05384 D4 -2.66639 -0.00004 -0.03326 -0.01926 -0.05252 -2.71890 D5 -0.81589 0.00007 -0.03579 -0.01855 -0.05434 -0.87024 D6 1.48479 -0.00037 -0.03587 -0.01949 -0.05537 1.42942 D7 2.64650 -0.00025 0.01331 0.00443 0.01774 2.66424 D8 0.79406 0.00006 0.01180 0.00500 0.01679 0.81086 D9 -1.43800 0.00043 0.01265 0.00466 0.01731 -1.42069 D10 -2.49191 -0.00015 -0.02335 -0.00933 -0.03267 -2.52458 D11 -0.65179 -0.00025 -0.02382 -0.00926 -0.03309 -0.68488 D12 1.64184 0.00029 -0.02378 -0.00922 -0.03301 1.60884 D13 -2.85792 0.00050 0.00406 0.00405 0.00812 -2.84980 D14 1.57269 -0.00019 0.00465 0.00473 0.00938 1.58207 D15 -0.73058 -0.00011 0.00371 0.00444 0.00814 -0.72243 D16 0.87665 0.00017 0.00688 0.00824 0.01511 0.89176 D17 2.62360 0.00025 0.00418 0.00785 0.01204 2.63564 D18 -1.37794 -0.00006 0.00629 0.00799 0.01427 -1.36367 D19 -1.94991 0.00019 0.03568 0.02277 0.05846 -1.89145 D20 2.48346 0.00016 0.03557 0.02313 0.05870 2.54217 D21 0.28084 0.00012 0.03587 0.02290 0.05877 0.33960 D22 1.38414 -0.00016 0.00854 0.00218 0.01072 1.39486 D23 -3.06246 -0.00028 0.00811 0.00091 0.00902 -3.05344 D24 -0.78653 -0.00017 0.01043 0.00146 0.01190 -0.77464 D25 -2.52794 0.00008 0.01521 0.00982 0.02504 -2.50291 D26 1.86414 0.00008 0.01458 0.00947 0.02406 1.88819 D27 -0.40220 0.00009 0.01236 0.00968 0.02204 -0.38017 D28 2.21611 -0.00010 -0.04018 -0.02101 -0.06118 2.15493 D29 0.10833 -0.00012 -0.04069 -0.02253 -0.06324 0.04510 D30 -1.95665 -0.00007 -0.03980 -0.02158 -0.06138 -2.01803 D31 1.46277 -0.00003 0.00096 -0.00336 -0.00239 1.46038 D32 -2.82675 -0.00003 -0.00021 -0.00302 -0.00324 -2.82999 D33 -0.68846 -0.00005 0.00105 -0.00383 -0.00278 -0.69124 D34 -1.26988 0.00003 0.00185 0.00074 0.00258 -1.26730 D35 3.09820 -0.00004 0.00175 0.00074 0.00249 3.10069 D36 0.94905 -0.00000 0.00165 0.00110 0.00274 0.95180 D37 -2.52765 0.00014 -0.00931 0.00185 -0.00746 -2.53510 D38 -0.37712 0.00005 -0.00860 0.00185 -0.00675 -0.38387 D39 1.67693 0.00014 -0.00986 0.00256 -0.00730 1.66963 D40 2.04387 0.00005 0.00714 -0.00150 0.00564 2.04951 D41 -0.08186 -0.00002 0.00823 -0.00196 0.00627 -0.07558 D42 -2.16049 0.00005 0.00739 -0.00150 0.00589 -2.15461 D43 0.38468 0.00009 -0.00104 0.00126 0.00021 0.38489 D44 -1.65673 0.00001 0.00028 0.00084 0.00113 -1.65561 D45 2.49866 0.00003 -0.00012 0.00037 0.00025 2.49891 D46 -2.88172 0.00007 0.00046 0.00162 0.00207 -2.87965 D47 1.36005 -0.00000 0.00178 0.00119 0.00298 1.36303 D48 -0.76774 0.00002 0.00138 0.00073 0.00211 -0.76563 D49 -0.13643 0.00002 0.00070 0.00080 0.00150 -0.13494 D50 3.03445 -0.00002 0.00224 -0.00094 0.00130 3.03575 D51 3.11062 0.00004 -0.00064 0.00055 -0.00009 3.11054 D52 -0.00167 0.00001 0.00090 -0.00118 -0.00029 -0.00196 D53 -3.03775 -0.00003 -0.00114 -0.00022 -0.00137 -3.03912 D54 0.12001 0.00001 -0.00222 0.00094 -0.00129 0.11872 D55 0.00485 -0.00002 -0.00002 0.00012 0.00009 0.00494 D56 -3.12058 0.00002 -0.00110 0.00127 0.00018 -3.12040 D57 -3.08565 -0.00002 0.00414 -0.00070 0.00344 -3.08221 D58 0.02274 0.00002 0.00240 0.00127 0.00366 0.02640 D59 -0.07144 0.00002 -0.00099 -0.00191 -0.00291 -0.07435 D60 3.03695 0.00006 -0.00273 0.00005 -0.00268 3.03427 D61 -0.04108 0.00002 -0.00273 -0.00009 -0.00282 -0.04390 D62 3.09937 0.00001 -0.00257 0.00061 -0.00196 3.09741 D63 -3.05535 -0.00002 0.00254 0.00109 0.00363 -3.05172 D64 0.08510 -0.00003 0.00270 0.00179 0.00448 0.08958 D65 -3.12859 0.00002 -0.00150 0.00035 -0.00115 -3.12973 D66 0.01657 0.00001 -0.00037 -0.00051 -0.00087 0.01569 D67 0.02071 -0.00004 0.00176 -0.00024 0.00152 0.02223 D68 -3.11968 -0.00003 0.00160 -0.00098 0.00062 -3.11906 D69 0.00456 -0.00001 0.00142 -0.00174 -0.00032 0.00423 D70 -3.12305 0.00001 0.00280 0.00091 0.00371 -3.11934 D71 -0.00582 0.00002 -0.00085 0.00099 0.00014 -0.00568 D72 3.11852 -0.00003 0.00030 -0.00025 0.00005 3.11857 D73 0.72925 0.00014 -0.01215 -0.00563 -0.01778 0.71147 D74 2.78830 0.00011 -0.01231 -0.00557 -0.01788 2.77042 D75 -1.32608 0.00010 -0.01297 -0.00505 -0.01802 -1.34411 D76 2.84704 0.00002 -0.00998 -0.00404 -0.01403 2.83302 D77 -1.37710 -0.00001 -0.01014 -0.00398 -0.01412 -1.39122 D78 0.79171 -0.00002 -0.01080 -0.00347 -0.01427 0.77744 D79 -1.32113 0.00001 -0.01115 -0.00454 -0.01568 -1.33681 D80 0.73792 -0.00002 -0.01131 -0.00447 -0.01578 0.72214 D81 2.90672 -0.00003 -0.01197 -0.00396 -0.01593 2.89080 D82 2.79434 -0.00008 0.00473 -0.00096 0.00377 2.79811 D83 0.67821 -0.00005 0.00530 -0.00091 0.00439 0.68260 D84 -1.30404 -0.00006 0.00467 -0.00045 0.00422 -1.29981 D85 -1.40920 0.00009 0.00345 -0.00036 0.00308 -1.40612 D86 2.75785 0.00012 0.00402 -0.00032 0.00370 2.76155 D87 0.77561 0.00011 0.00339 0.00014 0.00353 0.77914 D88 0.71109 -0.00002 0.00463 -0.00060 0.00403 0.71512 D89 -1.40505 0.00001 0.00520 -0.00055 0.00465 -1.40040 D90 2.89589 0.00000 0.00457 -0.00009 0.00448 2.90037 D91 -1.48807 0.00001 -0.00399 0.00095 -0.00305 -1.49112 D92 0.50148 -0.00001 -0.00437 0.00123 -0.00315 0.49833 D93 2.58286 0.00002 -0.00363 0.00052 -0.00311 2.57975 D94 2.69502 -0.00008 -0.00365 0.00089 -0.00275 2.69227 D95 -1.59862 -0.00009 -0.00403 0.00117 -0.00286 -1.60147 D96 0.48277 -0.00006 -0.00329 0.00047 -0.00282 0.47995 D97 0.54393 -0.00004 -0.00274 0.00013 -0.00261 0.54131 D98 2.53348 -0.00005 -0.00313 0.00041 -0.00271 2.53076 D99 -1.66833 -0.00002 -0.00238 -0.00029 -0.00268 -1.67101 D100 -0.78681 -0.00002 0.00027 -0.00051 -0.00023 -0.78704 D101 -2.83543 -0.00000 0.00012 -0.00071 -0.00059 -2.83602 D102 1.36008 -0.00003 -0.00018 -0.00044 -0.00061 1.35946 D103 1.35218 -0.00001 -0.00040 0.00003 -0.00037 1.35181 D104 -0.69644 0.00001 -0.00056 -0.00018 -0.00073 -0.69717 D105 -2.78411 -0.00002 -0.00086 0.00010 -0.00075 -2.78487 D106 -2.95540 -0.00000 -0.00048 -0.00006 -0.00055 -2.95594 D107 1.27917 0.00002 -0.00063 -0.00027 -0.00090 1.27826 D108 -0.80851 -0.00001 -0.00093 0.00001 -0.00093 -0.80944 D109 -0.00170 -0.00000 -0.00146 0.00185 0.00039 -0.00131 D110 3.12752 -0.00002 -0.00268 -0.00050 -0.00318 3.12434 D111 -3.11686 -0.00003 -0.00006 0.00028 0.00022 -3.11665 D112 0.01235 -0.00005 -0.00128 -0.00207 -0.00335 0.00900 D113 -0.04322 -0.00000 -0.00014 -0.00219 -0.00233 -0.04555 D114 3.11360 0.00002 0.00136 0.00069 0.00205 3.11565 D115 3.09463 0.00001 -0.00133 -0.00129 -0.00262 3.09202 D116 -0.03174 0.00003 0.00017 0.00160 0.00177 -0.02997 Item Value Threshold Converged? Maximum Force 0.002084 0.002500 YES RMS Force 0.000206 0.001667 YES Maximum Displacement 0.170338 0.010000 NO RMS Displacement 0.042691 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.886069 0.000000 3 P 2.863155 5.445191 0.000000 4 O 1.604638 1.661991 4.048188 0.000000 5 O 1.636013 3.852606 1.628874 2.519732 0.000000 6 O 3.903247 1.604327 6.473756 2.429821 4.924151 7 O 1.585714 3.920477 3.183232 2.474089 2.564249 8 O 3.111365 1.595522 5.882888 2.568763 4.464800 9 O 3.765862 6.098857 1.594661 4.994167 2.561602 10 O 3.975584 6.175123 1.590356 4.737869 2.484248 11 O 9.296591 7.084182 11.635661 7.796712 10.178383 12 O 8.543787 6.099018 10.637797 6.942101 9.108671 13 O 5.987679 4.134344 8.103069 4.449403 6.673097 14 O 1.483612 3.134350 3.569275 2.586502 2.597482 15 O 3.716239 1.471621 5.793682 2.644044 4.193170 16 O 3.086840 5.943184 1.487355 4.461056 2.575160 17 O 8.279531 8.287973 9.998151 7.728176 9.309594 18 N 7.282271 5.922927 9.361842 5.964375 8.122578 19 N 5.129192 4.377216 7.341441 4.079822 6.183889 20 N 5.996529 6.156334 7.876869 5.514022 7.110589 21 N 8.634135 7.757989 10.559042 7.564055 9.533866 22 C 5.294891 2.655301 7.837902 3.815930 6.252882 23 C 7.251838 5.441520 9.374710 5.764779 7.997794 24 C 6.135351 3.727069 8.395391 4.546596 6.843975 25 C 7.902868 5.694157 10.271718 6.400124 8.799558 26 C 7.615818 5.103467 9.937577 6.046431 8.383157 27 C 6.457353 5.509560 8.559052 5.329271 7.417822 28 C 7.263393 7.111476 9.114428 6.599485 8.306441 29 C 7.409703 6.762520 9.376047 6.454446 8.385461 30 C 4.931396 4.881129 7.019134 4.289853 6.079955 31 C 8.529254 7.302252 10.513366 7.281313 9.359431 32 H 2.145508 4.806252 2.699194 3.320610 2.636908 33 H 2.676801 2.159993 5.307397 2.672922 4.023570 34 H 4.634219 6.965520 2.150920 5.447392 3.288008 35 H 3.755025 6.102180 2.165772 5.124467 2.921846 36 H 9.570388 7.505369 11.949192 8.138072 10.538623 37 H 8.608862 6.071536 10.631950 7.015574 9.080388 38 H 4.518838 3.455789 6.820388 3.278017 5.528526 39 H 5.544187 2.682328 8.041925 4.140168 6.421555 40 H 5.779799 3.298496 8.467742 4.423629 6.926662 41 H 7.973649 6.210986 9.895253 6.467049 8.551991 42 H 6.128030 3.755333 8.149787 4.532706 6.595522 43 H 7.555181 5.387749 10.083915 6.144593 8.622063 44 H 7.922705 5.227258 10.374048 6.404340 8.781313 45 H 3.977161 4.319310 6.117208 3.570748 5.214537 46 H 9.410521 8.015015 11.361116 8.088566 10.173492 6 7 8 9 10 6 O 0.000000 7 O 4.436647 0.000000 8 O 2.509701 4.009821 0.000000 9 O 7.370078 4.459095 6.413887 0.000000 10 O 7.037758 4.195541 6.930408 2.477810 0.000000 11 O 5.556282 9.362651 7.697835 12.717990 11.833170 12 O 4.878511 8.990694 7.103712 11.531958 10.673557 13 O 2.678429 6.129729 5.178344 9.217946 8.232213 14 O 4.426135 2.649424 2.722553 3.931190 4.932742 15 O 2.618536 5.016849 2.638491 6.171689 6.356215 16 O 6.813771 2.723297 6.112140 2.629574 2.639354 17 O 7.136510 7.129064 8.353846 11.478673 10.370490 18 N 4.374303 6.937674 6.613163 10.668680 9.505578 19 N 3.112816 4.600997 4.805136 8.662251 7.756204 20 N 5.201148 4.895195 6.184498 9.301760 8.397343 21 N 6.276413 7.919305 8.217753 11.990266 10.711041 22 C 1.444369 5.875481 3.371380 8.652905 8.335657 23 C 3.895757 7.220550 6.314521 10.553890 9.475528 24 C 2.428383 6.602406 4.758081 9.311138 8.623015 25 C 4.156047 8.021285 6.347710 11.334170 10.521928 26 C 3.779896 8.031132 5.923578 10.842228 10.161536 27 C 4.073648 5.907434 6.010493 9.915857 8.833580 28 C 5.932071 6.228554 7.255028 10.571951 9.495153 29 C 5.383259 6.622168 7.121665 10.804221 9.643143 30 C 3.939836 4.038717 5.013667 8.392482 7.567490 31 C 5.753551 8.035740 7.924292 11.880982 10.601542 32 H 5.409305 0.991160 4.860207 4.010332 3.776981 33 H 3.346271 3.697049 0.987868 5.703081 6.499255 34 H 7.728278 4.559389 7.675332 3.059078 0.972411 35 H 7.449307 4.488931 6.177411 0.973881 3.364738 36 H 5.936156 9.496964 7.988278 13.089219 12.196468 37 H 5.051521 9.213923 7.133154 11.414503 10.647654 38 H 2.162872 4.281443 4.084425 8.058363 7.230982 39 H 2.097932 6.371931 3.344640 8.672265 8.574448 40 H 2.040235 6.192824 3.557520 9.317800 9.076298 41 H 4.745086 7.959092 7.225956 11.081035 9.831773 42 H 2.817122 6.761585 5.025617 8.979590 8.244678 43 H 3.848309 7.620063 5.783839 11.136910 10.491739 44 H 4.049554 8.446782 5.841244 11.173354 10.718037 45 H 3.714928 3.033987 4.320192 7.444408 6.815065 46 H 6.447042 8.999295 8.715445 12.706429 11.368801 11 12 13 14 15 11 O 0.000000 12 O 2.702400 0.000000 13 O 3.605516 3.080337 0.000000 14 O 9.935129 9.191993 6.865628 0.000000 15 O 7.542075 6.055272 4.695697 3.827391 0.000000 16 O 11.870512 11.197654 8.442642 3.734920 6.595698 17 O 7.259118 8.858908 6.433217 9.150210 9.611807 18 N 3.212122 4.297036 2.331453 8.217530 6.791246 19 N 5.170120 5.734967 2.832919 6.034783 5.601158 20 N 6.938806 7.982023 5.167683 6.843838 7.533641 21 N 4.589163 6.329441 4.559584 9.595131 8.802834 22 C 4.538290 3.759404 2.436941 5.672164 3.142381 23 C 2.481451 2.873265 1.418527 8.121223 6.044380 24 C 3.652280 2.456612 1.442754 6.771911 3.977061 25 C 1.403132 2.380176 2.346594 8.540207 6.211429 26 C 2.449411 1.413727 2.390000 8.165825 5.282261 27 C 4.360960 5.379425 2.837490 7.389764 6.605749 28 C 6.412595 7.811998 5.269934 8.156132 8.414418 29 C 5.048748 6.486087 4.170028 8.347696 7.927719 30 C 6.413859 7.106704 4.185005 5.801328 6.247194 31 C 3.460456 5.090702 3.661687 9.489113 8.186640 32 H 10.302324 9.913268 7.034978 3.042373 5.794381 33 H 8.660333 8.021895 6.007281 1.895545 3.016306 34 H 12.369701 11.323865 8.785892 5.623123 7.244700 35 H 12.914557 11.814522 9.500019 3.567676 6.234251 36 H 0.970051 3.657563 4.070033 10.206426 8.112274 37 H 3.611711 0.969701 3.619833 9.191152 5.796171 38 H 5.119538 5.223458 2.246554 5.419552 4.615450 39 H 5.171283 4.017079 3.359313 5.717432 2.711182 40 H 4.213944 4.078138 2.854838 6.047711 4.002661 41 H 2.622997 2.686655 2.086318 8.924797 6.653146 42 H 4.429977 2.568993 2.054975 6.804056 3.639494 43 H 2.078129 3.318568 2.691552 8.076110 6.086190 44 H 2.891755 2.087327 3.307412 8.282152 5.326087 45 H 7.147316 7.564233 4.600372 4.796816 5.734900 46 H 3.149945 4.882210 4.112439 10.373853 8.771450 16 17 18 19 20 16 O 0.000000 17 O 9.325274 0.000000 18 N 9.380427 4.605019 0.000000 19 N 7.174860 4.074979 2.491684 0.000000 20 N 7.261354 2.306931 4.100160 2.381517 0.000000 21 N 10.302731 3.061171 2.255751 3.568575 3.770594 22 C 8.243535 7.635894 4.233924 3.748153 5.974984 23 C 9.609465 6.025356 1.451568 3.197110 5.256975 24 C 8.878127 7.617879 3.528190 3.862483 6.231231 25 C 10.522572 6.768518 2.524886 4.037703 6.045109 26 C 10.387043 8.028394 3.692160 4.741965 6.989615 27 C 8.406144 3.606456 1.374884 1.369599 2.741796 28 C 8.561393 1.217972 3.610625 2.858219 1.431132 29 C 9.046170 2.386519 2.218702 2.414262 2.427631 30 C 6.583261 3.471145 3.659578 1.378419 1.288549 31 C 10.439078 4.271848 1.395696 3.546346 4.501796 32 H 1.872887 7.626875 7.778853 5.453481 5.481029 33 H 5.504534 8.821046 7.415611 5.440303 6.582142 34 H 2.714737 10.402947 9.879771 8.123501 8.536085 35 H 2.805522 11.603014 10.929191 8.818231 9.383924 36 H 12.067858 6.680021 3.117983 5.105991 6.598624 37 H 11.303816 9.689802 5.147216 6.357159 8.671799 38 H 6.834431 5.085689 2.805851 1.014362 3.283700 39 H 8.575512 8.704649 5.277095 4.807436 6.991416 40 H 8.715781 7.200936 4.083373 3.619530 5.661479 41 H 10.207945 6.608687 2.074278 4.085825 6.042298 42 H 8.802193 8.439120 4.319954 4.602196 6.980664 43 H 10.225160 6.320219 2.663082 3.640141 5.505187 44 H 10.829873 8.645529 4.548489 5.369227 7.554753 45 H 5.635693 4.364570 4.542597 2.072686 2.060628 46 H 11.365623 5.192217 2.157651 4.539955 5.580401 21 22 23 24 25 21 N 0.000000 22 C 6.295002 0.000000 23 C 3.635953 3.411095 0.000000 24 C 5.762511 1.530134 2.345667 0.000000 25 C 4.398232 3.199974 1.543041 2.374271 0.000000 26 C 5.788479 2.556125 2.366931 1.547176 1.536527 27 C 2.264134 4.322975 2.560146 4.045343 3.495375 28 C 2.583691 6.448991 4.978508 6.443809 5.768704 29 C 1.383449 5.651691 3.643510 5.386886 4.480432 30 C 4.073816 4.811379 4.547809 5.153144 5.337639 31 C 1.305054 5.562192 2.527331 4.804064 3.322787 32 H 8.635293 6.851385 8.113964 7.545507 8.971576 33 H 8.934603 4.320213 7.183852 5.654815 7.300219 34 H 10.916946 9.053289 9.962611 9.294982 11.084172 35 H 12.232261 8.725725 10.832549 9.527051 11.516944 36 H 4.049212 5.031349 2.835405 4.309254 1.936501 37 H 7.242659 3.908473 3.699930 2.724439 3.233875 38 H 4.353939 2.920764 3.034160 3.108750 3.836031 39 H 7.363838 1.094353 4.330693 2.159153 3.942937 40 H 5.946362 1.094090 3.464416 2.187824 2.950726 41 H 3.961901 4.235030 1.096697 2.917824 2.164043 42 H 6.573295 2.158978 3.081794 1.095419 3.289630 43 H 4.324659 2.958436 2.154480 2.684993 1.100219 44 H 6.542428 2.641024 3.347192 2.213647 2.198005 45 H 5.156390 4.819941 5.226491 5.391370 5.961379 46 H 2.131837 6.075084 2.795745 5.126705 3.410601 26 27 28 29 30 26 C 0.000000 27 C 4.547919 0.000000 28 C 6.942872 2.470488 0.000000 29 C 5.725144 1.384195 1.466197 0.000000 30 C 6.071940 2.324195 2.374144 2.708087 0.000000 31 C 4.684299 2.194224 3.577027 2.136088 4.443558 32 H 8.989671 6.718522 6.823201 7.333601 4.777307 33 H 6.876328 6.718321 7.764062 7.770387 5.458167 34 H 10.821995 9.155980 9.611578 9.852704 7.827139 35 H 11.034357 10.121614 10.708241 11.000416 8.483201 36 H 3.259681 4.163220 5.939727 4.616340 6.235625 37 H 1.953003 6.150033 8.607193 7.323385 7.713641 38 H 4.216809 2.092159 3.869333 3.335638 2.100480 39 H 2.959508 5.417114 7.520808 6.743159 5.803519 40 H 2.697763 4.098215 6.066734 5.310438 4.609367 41 H 2.751652 3.333699 5.638535 4.241666 5.405016 42 H 2.197042 4.857906 7.253552 6.210786 5.853060 43 H 2.155601 3.249990 5.323446 4.195152 4.816356 44 H 1.099637 5.282629 7.573139 6.432570 6.622117 45 H 6.480719 3.283261 3.367557 3.796415 1.090039 46 H 4.740991 3.222726 4.605421 3.193691 5.508046 31 32 33 34 35 31 C 0.000000 32 H 8.821966 0.000000 33 H 8.716182 4.418391 0.000000 34 H 10.895319 3.994404 7.239765 0.000000 35 H 12.156797 4.046805 5.367594 3.898209 0.000000 36 H 3.073543 10.423686 8.938067 12.686988 13.258584 37 H 6.016410 10.125484 8.021080 11.349706 11.700772 38 H 4.077318 5.199258 4.762911 7.697807 8.228176 39 H 6.586275 7.322121 4.254034 9.365442 8.704933 40 H 5.306947 7.183570 4.541350 9.753927 9.315387 41 H 2.723555 8.811951 8.076877 10.295147 11.436190 42 H 5.575442 7.656389 5.839581 8.957654 9.264586 43 H 3.500342 8.585084 6.739723 11.052704 11.235229 44 H 5.506119 9.424041 6.811575 11.426611 11.286064 45 H 5.455809 3.791569 4.618656 7.103777 7.478409 46 H 1.082594 9.793253 9.545771 11.677048 13.014886 36 37 38 39 40 36 H 0.000000 37 H 4.572821 0.000000 38 H 5.237746 5.730799 0.000000 39 H 5.752227 3.913819 3.944929 0.000000 40 H 4.548246 4.378854 3.015266 1.782173 0.000000 41 H 3.088701 3.523026 3.928011 5.045320 4.424002 42 H 5.182892 2.504566 3.755318 2.394385 3.071773 43 H 2.211143 4.063080 3.521372 3.760143 2.362377 44 H 3.634691 2.309658 4.826930 2.735565 2.585688 45 H 7.052153 8.066413 2.359992 5.697870 4.711155 46 H 2.783738 5.831615 4.958754 7.028230 5.855190 41 42 43 44 45 41 H 0.000000 42 H 3.358925 0.000000 43 H 3.048597 3.747920 0.000000 44 H 3.813550 2.806278 2.436338 0.000000 45 H 6.105280 5.990225 5.407640 6.952799 0.000000 46 H 2.628541 5.825651 3.826454 5.573311 6.501589 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.255858 -0.012935 -0.597544 2 15 0 1.136242 -1.947241 -0.905894 3 15 0 5.505770 0.652188 1.043542 4 8 0 1.864992 -0.666965 -0.136459 5 8 0 4.204609 -0.269341 0.710381 6 8 0 -0.371559 -1.452337 -0.670370 7 8 0 2.908091 1.533950 -0.571240 8 8 0 1.379903 -1.658373 -2.456015 9 8 0 6.766021 -0.276783 0.740685 10 8 0 5.471695 0.662100 2.633503 11 8 0 -5.862666 -1.661352 0.152021 12 8 0 -4.295907 -3.465089 1.414861 13 8 0 -2.414554 -1.058798 1.016427 14 8 0 3.814911 -0.610884 -1.834889 15 8 0 1.486506 -3.273149 -0.372084 16 8 0 5.441140 1.958006 0.334398 17 8 0 -3.283645 5.062349 -0.761918 18 7 0 -3.851850 0.762254 0.784858 19 7 0 -1.680373 1.346038 -0.288629 20 7 0 -1.503063 3.613950 -0.993438 21 7 0 -4.825009 2.787698 0.587501 22 6 0 -1.485716 -2.358600 -0.823806 23 6 0 -3.776255 -0.662788 1.050553 24 6 0 -2.298178 -2.389987 0.472431 25 6 0 -4.471397 -1.557121 0.002736 26 6 0 -3.745246 -2.888989 0.247169 27 6 0 -2.954866 1.588674 0.150227 28 6 0 -2.835640 3.943129 -0.588446 29 6 0 -3.557965 2.829103 0.033590 30 6 0 -1.021553 2.430336 -0.827417 31 6 0 -4.967800 1.565861 1.023266 32 1 0 3.723363 2.071975 -0.403136 33 1 0 2.332783 -1.474888 -2.641043 34 1 0 5.747304 1.521206 2.996214 35 1 0 6.977574 -0.325717 -0.208680 36 1 0 -6.268613 -0.894306 -0.281391 37 1 0 -3.874476 -4.325626 1.563829 38 1 0 -1.212268 0.462430 -0.118201 39 1 0 -1.134003 -3.367391 -1.060969 40 1 0 -2.073658 -1.978572 -1.664600 41 1 0 -4.224308 -0.851627 2.033575 42 1 0 -1.776795 -3.002042 1.216401 43 1 0 -4.196853 -1.187150 -0.996378 44 1 0 -3.825968 -3.564927 -0.616425 45 1 0 0.004254 2.215239 -1.126812 46 1 0 -5.832899 1.167245 1.537774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1816523 0.0665030 0.0542767 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4081.1128495019 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50179257 A.U. after 12 cycles Convg = 0.5926D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001785961 RMS 0.000210574 Step number 45 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.06D-01 DXMaxT set to 7.99D-01 Eigenvalues --- 0.00009 0.00281 0.00335 0.00577 0.00768 Eigenvalues --- 0.00971 0.01225 0.01304 0.01391 0.01753 Eigenvalues --- 0.01991 0.02188 0.02251 0.02319 0.02422 Eigenvalues --- 0.02628 0.02710 0.02868 0.02954 0.03288 Eigenvalues --- 0.03461 0.03771 0.04361 0.04464 0.04615 Eigenvalues --- 0.05014 0.05303 0.05351 0.05500 0.05541 Eigenvalues --- 0.05601 0.05698 0.05783 0.05931 0.06023 Eigenvalues --- 0.06544 0.07129 0.07520 0.07592 0.08189 Eigenvalues --- 0.09227 0.09789 0.11763 0.12763 0.13315 Eigenvalues --- 0.13591 0.13773 0.14538 0.14754 0.15334 Eigenvalues --- 0.15454 0.15752 0.15885 0.15937 0.15988 Eigenvalues --- 0.16008 0.16037 0.16049 0.16380 0.16453 Eigenvalues --- 0.16889 0.17189 0.17409 0.17772 0.18382 Eigenvalues --- 0.19991 0.20231 0.21579 0.21736 0.21868 Eigenvalues --- 0.22217 0.22614 0.23292 0.23673 0.23881 Eigenvalues --- 0.24489 0.24877 0.24997 0.25052 0.25173 Eigenvalues --- 0.26063 0.26854 0.27346 0.27667 0.28902 Eigenvalues --- 0.33910 0.34043 0.34148 0.34251 0.34264 Eigenvalues --- 0.34383 0.35497 0.36986 0.38731 0.39540 Eigenvalues --- 0.39923 0.41630 0.41855 0.43398 0.44367 Eigenvalues --- 0.46432 0.47273 0.50100 0.51100 0.51240 Eigenvalues --- 0.51499 0.54115 0.54639 0.55981 0.56679 Eigenvalues --- 0.59134 0.60601 0.61292 0.63868 0.66702 Eigenvalues --- 0.67046 0.69008 0.76988 0.78068 0.78884 Eigenvalues --- 0.82169 0.90584 0.93323 0.94594 0.95444 Eigenvalues --- 0.97823 0.98859 0.99778 1.00088 1.01314 Eigenvalues --- 1.04070 1.263231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.432 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.00950 2.73170 -1.76681 0.15276 0.11570 DIIS coeff's: -0.24285 Cosine: 0.643 > 0.500 Length: 0.969 GDIIS step was calculated using 6 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.04900603 RMS(Int)= 0.00119607 Iteration 2 RMS(Cart)= 0.00292898 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03233 -0.00009 0.00092 -0.00157 -0.00065 3.03167 R2 3.09162 0.00033 -0.00259 -0.00052 -0.00311 3.08851 R3 2.99656 -0.00080 0.00256 -0.00009 0.00246 2.99903 R4 2.80362 0.00053 -0.00031 0.00099 0.00068 2.80430 R5 3.14071 -0.00015 0.00189 0.00041 0.00230 3.14301 R6 3.03174 -0.00016 -0.00114 0.00082 -0.00031 3.03143 R7 3.01510 -0.00022 0.00119 -0.00247 -0.00127 3.01383 R8 2.78096 -0.00000 0.00000 0.00015 0.00015 2.78111 R9 3.07813 0.00015 0.00181 0.00216 0.00397 3.08210 R10 3.01347 0.00060 -0.00052 -0.00001 -0.00053 3.01295 R11 3.00534 0.00020 -0.00048 -0.00004 -0.00052 3.00482 R12 2.81069 -0.00019 -0.00015 -0.00078 -0.00094 2.80976 R13 2.72946 -0.00012 0.00034 -0.00156 -0.00121 2.72825 R14 1.87302 0.00051 -0.00189 -0.00121 -0.00309 1.86993 R15 1.86680 0.00052 -0.00128 0.00046 -0.00082 1.86598 R16 1.84037 -0.00002 0.00018 -0.00000 0.00018 1.84055 R17 1.83759 -0.00001 0.00005 -0.00014 -0.00009 1.83750 R18 2.65153 -0.00010 0.00013 -0.00002 0.00011 2.65164 R19 1.83313 0.00001 -0.00003 0.00010 0.00007 1.83320 R20 2.67156 -0.00019 0.00025 0.00031 0.00056 2.67212 R21 1.83247 0.00000 0.00000 0.00004 0.00004 1.83251 R22 2.68063 -0.00003 0.00071 -0.00038 0.00033 2.68096 R23 2.72641 0.00030 -0.00087 0.00061 -0.00025 2.72615 R24 2.30163 0.00002 -0.00002 0.00000 -0.00002 2.30161 R25 2.74307 0.00031 -0.00099 0.00065 -0.00033 2.74273 R26 2.59815 0.00002 0.00020 -0.00024 -0.00004 2.59812 R27 2.63748 0.00014 -0.00015 0.00022 0.00007 2.63755 R28 2.58817 -0.00011 0.00013 -0.00017 -0.00004 2.58813 R29 2.60483 0.00037 -0.00053 0.00049 -0.00003 2.60480 R30 1.91687 0.00004 0.00001 -0.00009 -0.00008 1.91678 R31 2.70445 -0.00027 0.00057 -0.00039 0.00018 2.70463 R32 2.43500 -0.00021 0.00042 -0.00035 0.00006 2.43507 R33 2.61434 -0.00006 0.00025 -0.00011 0.00014 2.61448 R34 2.46619 -0.00010 0.00005 -0.00003 0.00002 2.46621 R35 2.89153 0.00008 0.00074 0.00086 0.00160 2.89313 R36 2.06803 0.00000 -0.00011 0.00008 -0.00003 2.06799 R37 2.06753 0.00003 -0.00034 0.00006 -0.00027 2.06726 R38 2.91592 0.00001 -0.00017 -0.00015 -0.00032 2.91560 R39 2.07246 -0.00000 0.00001 -0.00000 0.00001 2.07246 R40 2.92374 0.00003 -0.00013 -0.00001 -0.00014 2.92360 R41 2.07004 -0.00002 0.00012 -0.00007 0.00006 2.07010 R42 2.90362 -0.00002 0.00019 -0.00019 0.00000 2.90362 R43 2.07911 0.00004 -0.00011 0.00018 0.00007 2.07918 R44 2.07801 0.00000 0.00002 -0.00000 0.00002 2.07803 R45 2.61575 0.00013 -0.00033 0.00015 -0.00018 2.61557 R46 2.77071 -0.00004 0.00020 -0.00012 0.00008 2.77079 R47 2.05987 0.00007 -0.00021 0.00012 -0.00009 2.05978 R48 2.04581 0.00002 0.00002 -0.00005 -0.00003 2.04577 A1 1.78141 -0.00016 0.00128 -0.00014 0.00112 1.78253 A2 1.77496 0.00041 -0.00411 0.00167 -0.00243 1.77252 A3 1.98449 0.00024 0.00174 0.00057 0.00230 1.98679 A4 1.84088 -0.00040 -0.00028 -0.00081 -0.00108 1.83980 A5 1.96608 0.00010 0.00059 0.00023 0.00081 1.96688 A6 2.08248 -0.00019 0.00052 -0.00132 -0.00080 2.08167 A7 1.67750 0.00009 -0.00248 -0.00080 -0.00328 1.67422 A8 1.81662 0.00046 -0.00022 0.00004 -0.00018 1.81644 A9 2.00618 -0.00036 0.00164 -0.00038 0.00127 2.00745 A10 1.80319 -0.00006 -0.00091 0.00091 -0.00001 1.80318 A11 2.03574 -0.00023 0.00281 -0.00086 0.00195 2.03769 A12 2.07053 0.00016 -0.00135 0.00090 -0.00045 2.07008 A13 1.83680 0.00003 0.00083 0.00099 0.00183 1.83862 A14 1.76287 -0.00001 -0.00088 -0.00166 -0.00254 1.76033 A15 1.94386 -0.00017 -0.00112 -0.00086 -0.00198 1.94188 A16 1.78282 0.00006 -0.00026 0.00023 -0.00003 1.78279 A17 2.04344 -0.00001 0.00060 -0.00042 0.00018 2.04362 A18 2.06038 0.00010 0.00074 0.00159 0.00232 2.06270 A19 2.16640 0.00179 -0.00630 -0.00027 -0.00657 2.15983 A20 2.13897 -0.00117 -0.00576 -0.00573 -0.01149 2.12748 A21 2.11276 0.00007 0.00212 0.00280 0.00492 2.11768 A22 1.93045 0.00007 -0.00312 0.00020 -0.00293 1.92752 A23 1.94218 -0.00030 0.00016 -0.00413 -0.00397 1.93821 A24 1.96718 0.00006 -0.00179 0.00104 -0.00075 1.96642 A25 1.95233 0.00003 -0.00079 0.00005 -0.00074 1.95159 A26 1.88459 0.00004 -0.00023 0.00007 -0.00015 1.88443 A27 1.89572 -0.00002 0.00013 -0.00051 -0.00038 1.89534 A28 1.92206 0.00001 -0.00012 -0.00039 -0.00057 1.92149 A29 2.26609 0.00037 -0.00088 0.00079 -0.00009 2.26600 A30 2.18417 -0.00034 0.00088 -0.00070 0.00017 2.18434 A31 1.82802 -0.00003 -0.00018 0.00015 -0.00003 1.82799 A32 2.01601 -0.00013 0.00023 -0.00034 -0.00014 2.01587 A33 2.12930 0.00016 -0.00123 -0.00010 -0.00138 2.12792 A34 2.12979 -0.00001 0.00002 0.00032 0.00029 2.13008 A35 2.12089 0.00010 -0.00044 0.00042 -0.00001 2.12088 A36 1.83581 0.00001 -0.00016 0.00019 0.00004 1.83584 A37 1.90971 0.00018 -0.00007 0.00352 0.00344 1.91315 A38 1.93210 -0.00026 0.00215 -0.00021 0.00193 1.93403 A39 1.85274 0.00007 -0.00255 -0.00093 -0.00348 1.84926 A40 1.91275 0.00004 -0.00001 -0.00106 -0.00108 1.91167 A41 1.95283 -0.00005 0.00063 -0.00066 -0.00002 1.95281 A42 1.90324 0.00001 -0.00015 -0.00066 -0.00080 1.90244 A43 1.89616 0.00030 -0.00070 -0.00002 -0.00070 1.89546 A44 1.82793 0.00006 -0.00111 0.00000 -0.00113 1.82681 A45 1.94515 -0.00016 0.00083 -0.00053 0.00030 1.94546 A46 2.00561 -0.00032 0.00124 0.00016 0.00141 2.00702 A47 1.88792 -0.00003 0.00078 -0.00093 -0.00015 1.88776 A48 1.90162 0.00013 -0.00104 0.00131 0.00027 1.90189 A49 1.92125 0.00007 -0.00164 0.00167 0.00004 1.92129 A50 1.85151 -0.00013 0.00021 0.00003 0.00022 1.85172 A51 1.87323 0.00006 0.00132 -0.00131 0.00001 1.87325 A52 1.96048 0.00013 -0.00014 -0.00019 -0.00032 1.96016 A53 1.91143 -0.00008 -0.00005 0.00001 -0.00004 1.91139 A54 1.94319 -0.00004 0.00035 -0.00023 0.00011 1.94330 A55 2.00149 0.00004 -0.00022 0.00070 0.00049 2.00197 A56 1.96848 -0.00003 0.00003 -0.00043 -0.00039 1.96809 A57 1.94875 -0.00000 0.00015 0.00005 0.00020 1.94895 A58 1.75327 -0.00000 -0.00061 -0.00019 -0.00083 1.75244 A59 1.88530 -0.00001 -0.00009 0.00009 -0.00000 1.88530 A60 1.89443 0.00001 0.00073 -0.00027 0.00046 1.89489 A61 1.95571 -0.00006 0.00001 0.00033 0.00035 1.95606 A62 1.87606 -0.00004 -0.00043 0.00016 -0.00027 1.87579 A63 1.94936 0.00003 -0.00019 -0.00002 -0.00021 1.94915 A64 1.75749 0.00012 0.00000 0.00003 0.00002 1.75750 A65 1.96195 -0.00002 -0.00005 0.00020 0.00016 1.96211 A66 1.95324 -0.00002 0.00068 -0.00072 -0.00004 1.95321 A67 2.27644 0.00009 -0.00023 -0.00022 -0.00045 2.27598 A68 1.86847 -0.00006 0.00015 -0.00002 0.00013 1.86860 A69 2.13792 -0.00003 0.00005 0.00028 0.00034 2.13826 A70 2.11012 0.00002 -0.00011 0.00000 -0.00010 2.11002 A71 2.18636 0.00001 -0.00010 0.00011 0.00001 2.18636 A72 1.98670 -0.00004 0.00020 -0.00010 0.00010 1.98680 A73 1.91610 0.00004 -0.00001 -0.00007 -0.00008 1.91602 A74 2.27025 -0.00011 0.00019 0.00008 0.00026 2.27051 A75 2.09669 0.00007 -0.00017 -0.00009 -0.00027 2.09643 A76 2.20722 0.00004 0.00003 -0.00014 -0.00010 2.20712 A77 1.98441 -0.00003 0.00001 0.00003 0.00003 1.98445 A78 2.09155 -0.00001 -0.00004 0.00011 0.00006 2.09161 A79 1.97636 0.00003 0.00019 -0.00025 -0.00006 1.97630 A80 2.10378 -0.00005 0.00003 0.00015 0.00018 2.10396 A81 2.20291 0.00002 -0.00021 0.00009 -0.00013 2.20278 D1 -2.06838 -0.00010 0.00535 0.01332 0.01866 -2.04972 D2 2.31523 0.00025 0.00647 0.01373 0.02020 2.33544 D3 0.05384 0.00004 0.00776 0.01380 0.02157 0.07541 D4 -2.71890 -0.00006 -0.03175 -0.02744 -0.05919 -2.77809 D5 -0.87024 0.00021 -0.03582 -0.02593 -0.06175 -0.93199 D6 1.42942 -0.00029 -0.03491 -0.02816 -0.06308 1.36635 D7 2.66424 -0.00020 0.01852 0.00212 0.02063 2.68488 D8 0.81086 -0.00006 0.01866 0.00193 0.02059 0.83145 D9 -1.42069 0.00033 0.01769 0.00341 0.02110 -1.39959 D10 -2.52458 0.00001 -0.01925 -0.01590 -0.03516 -2.55974 D11 -0.68488 0.00006 -0.02098 -0.01517 -0.03615 -0.72103 D12 1.60884 0.00038 -0.02175 -0.01421 -0.03596 1.57288 D13 -2.84980 0.00048 0.00008 0.00765 0.00774 -2.84206 D14 1.58207 -0.00001 0.00118 0.00766 0.00884 1.59091 D15 -0.72243 0.00000 0.00167 0.00629 0.00796 -0.71448 D16 0.89176 0.00009 0.01663 0.00704 0.02367 0.91544 D17 2.63564 0.00030 0.01364 0.00646 0.02011 2.65575 D18 -1.36367 0.00005 0.01562 0.00683 0.02245 -1.34122 D19 -1.89145 0.00022 0.03110 0.03391 0.06501 -1.82644 D20 2.54217 0.00015 0.03144 0.03394 0.06539 2.60756 D21 0.33960 0.00012 0.03172 0.03353 0.06524 0.40485 D22 1.39486 -0.00037 0.02079 -0.00385 0.01694 1.41180 D23 -3.05344 -0.00035 0.01999 -0.00526 0.01473 -3.03870 D24 -0.77464 -0.00016 0.02118 -0.00323 0.01794 -0.75669 D25 -2.50291 0.00019 0.02004 0.01069 0.03073 -2.47217 D26 1.88819 0.00014 0.01949 0.01006 0.02955 1.91774 D27 -0.38017 0.00003 0.01839 0.00926 0.02763 -0.35253 D28 2.15493 -0.00020 -0.03519 -0.03127 -0.06644 2.08849 D29 0.04510 -0.00020 -0.03646 -0.03211 -0.06858 -0.02348 D30 -2.01803 -0.00011 -0.03595 -0.03067 -0.06662 -2.08464 D31 1.46038 -0.00004 0.00242 -0.00568 -0.00325 1.45713 D32 -2.82999 -0.00004 0.00150 -0.00575 -0.00426 -2.83425 D33 -0.69124 -0.00005 0.00259 -0.00638 -0.00379 -0.69503 D34 -1.26730 0.00005 0.00180 0.00091 0.00270 -1.26460 D35 3.10069 -0.00004 0.00203 0.00063 0.00266 3.10335 D36 0.95180 -0.00001 0.00159 0.00143 0.00303 0.95482 D37 -2.53510 0.00024 -0.00559 -0.00199 -0.00758 -2.54268 D38 -0.38387 0.00006 -0.00514 -0.00181 -0.00694 -0.39080 D39 1.66963 0.00017 -0.00660 -0.00051 -0.00712 1.66250 D40 2.04951 0.00010 0.00359 0.00240 0.00599 2.05550 D41 -0.07558 -0.00002 0.00456 0.00167 0.00622 -0.06936 D42 -2.15461 0.00007 0.00339 0.00258 0.00597 -2.14864 D43 0.38489 0.00011 0.00227 -0.00070 0.00156 0.38645 D44 -1.65561 0.00002 0.00338 -0.00079 0.00261 -1.65300 D45 2.49891 0.00008 0.00332 -0.00189 0.00142 2.50033 D46 -2.87965 0.00009 0.00002 0.00222 0.00223 -2.87742 D47 1.36303 -0.00000 0.00113 0.00213 0.00327 1.36631 D48 -0.76563 0.00006 0.00107 0.00103 0.00209 -0.76354 D49 -0.13494 0.00003 -0.00155 0.00241 0.00086 -0.13408 D50 3.03575 -0.00001 -0.00056 0.00077 0.00021 3.03596 D51 3.11054 0.00007 0.00027 0.00001 0.00028 3.11082 D52 -0.00196 0.00003 0.00127 -0.00163 -0.00037 -0.00233 D53 -3.03912 -0.00005 0.00098 -0.00129 -0.00032 -3.03944 D54 0.11872 -0.00000 0.00063 -0.00053 0.00009 0.11881 D55 0.00494 -0.00004 -0.00087 0.00108 0.00020 0.00515 D56 -3.12040 0.00001 -0.00122 0.00184 0.00062 -3.11979 D57 -3.08221 -0.00006 0.00314 0.00125 0.00438 -3.07783 D58 0.02640 -0.00001 0.00201 0.00310 0.00511 0.03151 D59 -0.07435 0.00005 -0.00574 0.00033 -0.00540 -0.07975 D60 3.03427 0.00009 -0.00687 0.00218 -0.00467 3.02960 D61 -0.04390 0.00006 -0.00297 -0.00088 -0.00386 -0.04776 D62 3.09741 0.00004 -0.00242 -0.00044 -0.00287 3.09454 D63 -3.05172 -0.00005 0.00599 0.00007 0.00608 -3.04565 D64 0.08958 -0.00007 0.00655 0.00051 0.00707 0.09665 D65 -3.12973 0.00004 -0.00118 -0.00020 -0.00138 -3.13111 D66 0.01569 0.00002 0.00036 -0.00159 -0.00123 0.01446 D67 0.02223 -0.00007 0.00179 0.00027 0.00206 0.02429 D68 -3.11906 -0.00005 0.00120 -0.00019 0.00101 -3.11805 D69 0.00423 -0.00001 0.00074 -0.00103 -0.00029 0.00394 D70 -3.11934 -0.00003 0.00041 0.00449 0.00490 -3.11444 D71 -0.00568 0.00003 0.00009 -0.00004 0.00005 -0.00562 D72 3.11857 -0.00003 0.00047 -0.00085 -0.00038 3.11818 D73 0.71147 0.00022 -0.00832 -0.01080 -0.01912 0.69236 D74 2.77042 0.00018 -0.00923 -0.00978 -0.01902 2.75140 D75 -1.34411 0.00016 -0.00892 -0.01021 -0.01913 -1.36324 D76 2.83302 0.00004 -0.00573 -0.00950 -0.01523 2.81779 D77 -1.39122 0.00001 -0.00664 -0.00848 -0.01513 -1.40635 D78 0.77744 -0.00002 -0.00634 -0.00890 -0.01524 0.76220 D79 -1.33681 0.00005 -0.00551 -0.01149 -0.01699 -1.35380 D80 0.72214 0.00001 -0.00642 -0.01047 -0.01689 0.70524 D81 2.89080 -0.00002 -0.00611 -0.01089 -0.01700 2.87379 D82 2.79811 -0.00011 0.00300 0.00098 0.00397 2.80209 D83 0.68260 -0.00008 0.00347 0.00128 0.00474 0.68733 D84 -1.29981 -0.00009 0.00296 0.00163 0.00459 -1.29522 D85 -1.40612 0.00013 0.00208 0.00105 0.00313 -1.40299 D86 2.76155 0.00016 0.00255 0.00135 0.00389 2.76544 D87 0.77914 0.00015 0.00204 0.00170 0.00374 0.78289 D88 0.71512 -0.00002 0.00315 0.00095 0.00410 0.71922 D89 -1.40040 0.00001 0.00363 0.00124 0.00486 -1.39554 D90 2.90037 0.00000 0.00312 0.00159 0.00472 2.90509 D91 -1.49112 -0.00001 -0.00154 -0.00116 -0.00270 -1.49382 D92 0.49833 -0.00002 -0.00203 -0.00083 -0.00286 0.49547 D93 2.57975 0.00002 -0.00126 -0.00157 -0.00283 2.57692 D94 2.69227 -0.00009 0.00041 -0.00311 -0.00270 2.68956 D95 -1.60147 -0.00010 -0.00008 -0.00278 -0.00287 -1.60434 D96 0.47995 -0.00006 0.00070 -0.00352 -0.00283 0.47712 D97 0.54131 -0.00004 0.00032 -0.00282 -0.00250 0.53882 D98 2.53076 -0.00005 -0.00017 -0.00249 -0.00266 2.52810 D99 -1.67101 -0.00001 0.00061 -0.00323 -0.00262 -1.67363 D100 -0.78704 -0.00002 -0.00046 -0.00025 -0.00071 -0.78775 D101 -2.83602 0.00001 -0.00031 -0.00069 -0.00100 -2.83702 D102 1.35946 -0.00003 -0.00056 -0.00062 -0.00118 1.35828 D103 1.35181 0.00000 -0.00109 0.00026 -0.00083 1.35098 D104 -0.69717 0.00003 -0.00094 -0.00018 -0.00112 -0.69829 D105 -2.78487 -0.00001 -0.00119 -0.00011 -0.00130 -2.78617 D106 -2.95594 -0.00000 -0.00121 0.00018 -0.00104 -2.95698 D107 1.27826 0.00003 -0.00107 -0.00026 -0.00133 1.27693 D108 -0.80944 -0.00001 -0.00131 -0.00019 -0.00151 -0.81095 D109 -0.00131 -0.00001 -0.00129 0.00171 0.00042 -0.00089 D110 3.12434 0.00001 -0.00100 -0.00317 -0.00417 3.12017 D111 -3.11665 -0.00005 -0.00039 0.00024 -0.00015 -3.11679 D112 0.00900 -0.00003 -0.00010 -0.00464 -0.00474 0.00427 D113 -0.04555 0.00003 0.00084 -0.00381 -0.00296 -0.04851 D114 3.11565 -0.00000 0.00049 0.00220 0.00269 3.11834 D115 3.09202 0.00005 -0.00077 -0.00235 -0.00311 3.08890 D116 -0.02997 0.00002 -0.00112 0.00366 0.00254 -0.02743 Item Value Threshold Converged? Maximum Force 0.001786 0.002500 YES RMS Force 0.000211 0.001667 YES Maximum Displacement 0.190265 0.010000 NO RMS Displacement 0.049127 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881807 0.000000 3 P 2.854490 5.429191 0.000000 4 O 1.604293 1.663211 4.057704 0.000000 5 O 1.634368 3.840491 1.630977 2.519321 0.000000 6 O 3.909039 1.604162 6.480316 2.427034 4.914156 7 O 1.587017 3.925354 3.200941 2.472374 2.562901 8 O 3.119264 1.594849 5.870395 2.569029 4.469980 9 O 3.724807 6.028294 1.594383 4.967000 2.564850 10 O 3.987653 6.192061 1.590081 4.782397 2.483067 11 O 9.279171 7.073400 11.594527 7.755161 10.102206 12 O 8.523059 6.076290 10.600023 6.920429 9.041368 13 O 5.953203 4.093220 8.053248 4.397106 6.579232 14 O 1.483973 3.129788 3.526857 2.588440 2.597075 15 O 3.695661 1.471700 5.747139 2.646225 4.161616 16 O 3.084511 5.939411 1.486859 4.472191 2.574800 17 O 8.258021 8.282306 9.937603 7.650826 9.198848 18 N 7.250117 5.896922 9.301244 5.896215 8.011052 19 N 5.108146 4.361276 7.301379 4.009634 6.095181 20 N 5.980371 6.152389 7.832172 5.440926 7.018188 21 N 8.602750 7.739144 10.489723 7.487647 9.410692 22 C 5.299432 2.658273 7.835718 3.813111 6.236419 23 C 7.220031 5.410620 9.319745 5.708853 7.897223 24 C 6.118582 3.702376 8.367760 4.524729 6.787965 25 C 7.886412 5.682162 10.234862 6.359969 8.728631 26 C 7.603662 5.091389 9.910630 6.025282 8.330115 27 C 6.430278 5.490571 8.504964 5.256929 7.312275 28 C 7.241397 7.103505 9.057747 6.522687 8.198866 29 C 7.382927 6.747574 9.315819 6.378311 8.272310 30 C 4.915593 4.874455 6.981890 4.218238 5.995715 31 C 8.495169 7.278037 10.443943 7.209103 9.237195 32 H 2.143495 4.806486 2.725076 3.320655 2.641177 33 H 2.691426 2.156363 5.293216 2.679752 4.038557 34 H 4.641358 6.983103 2.150141 5.487516 3.278753 35 H 3.705196 6.017255 2.165090 5.083199 2.932648 36 H 9.553454 7.498055 11.905913 8.090079 10.458844 37 H 8.589336 6.048085 10.598622 7.003920 9.023246 38 H 4.496992 3.433541 6.785366 3.212901 5.447782 39 H 5.548643 2.689413 8.041497 4.150949 6.419870 40 H 5.803079 3.324131 8.481040 4.425484 6.925814 41 H 7.932296 6.169353 9.827483 6.408434 8.435182 42 H 6.106165 3.719266 8.119547 4.521247 6.538235 43 H 7.547191 5.387715 10.056707 6.105372 8.565087 44 H 7.923190 5.231481 10.362550 6.396702 8.753129 45 H 3.969034 4.317270 6.094016 3.506069 5.149731 46 H 9.373703 7.987927 11.286983 8.018438 10.047124 6 7 8 9 10 6 O 0.000000 7 O 4.458917 0.000000 8 O 2.509038 4.018481 0.000000 9 O 7.322819 4.451299 6.340964 0.000000 10 O 7.083911 4.239647 6.946076 2.477349 0.000000 11 O 5.547014 9.374991 7.735208 12.627749 11.809134 12 O 4.881599 9.015145 7.099783 11.428029 10.669028 13 O 2.674617 6.147798 5.181569 9.113144 8.208774 14 O 4.434380 2.650247 2.736935 3.837282 4.905568 15 O 2.620028 5.008621 2.637619 6.067162 6.337488 16 O 6.836972 2.745293 6.112199 2.629064 2.640529 17 O 7.129451 7.119112 8.445659 11.418307 10.281675 18 N 4.367406 6.948809 6.658533 10.570325 9.449590 19 N 3.105059 4.609674 4.863226 8.593899 7.722579 20 N 5.194468 4.886651 6.269680 9.252940 8.336587 21 N 6.269019 7.922858 8.286360 11.898024 10.628581 22 C 1.443727 5.898529 3.378881 8.592347 8.370715 23 C 3.890040 7.236351 6.338319 10.449383 9.437207 24 C 2.431515 6.626270 4.753456 9.220970 8.631218 25 C 4.146886 8.034848 6.381531 11.247408 10.505532 26 C 3.778047 8.051763 5.933758 10.755270 10.166292 27 C 4.066257 5.914974 6.070289 9.833285 8.779620 28 C 5.924842 6.222785 7.340375 10.508511 9.418554 29 C 5.375678 6.624319 7.194636 10.725064 9.571367 30 C 3.933261 4.036800 5.088255 8.340953 7.526437 31 C 5.746617 8.043866 7.978837 11.778677 10.527565 32 H 5.429482 0.989524 4.862156 4.018372 3.822712 33 H 3.347814 3.709666 0.987432 5.626952 6.507838 34 H 7.779106 4.599260 7.690895 3.071050 0.972365 35 H 7.384681 4.465246 6.086493 0.973977 3.363534 36 H 5.923870 9.504206 8.039005 13.003217 12.164265 37 H 5.056980 9.239991 7.114661 11.309512 10.653989 38 H 2.157196 4.296084 4.124671 7.985627 7.212928 39 H 2.098718 6.389193 3.327107 8.608097 8.617122 40 H 2.036988 6.223025 3.605025 9.279593 9.119376 41 H 4.740905 7.976542 7.236413 10.959165 9.780031 42 H 2.829966 6.791128 4.996088 8.877827 8.257826 43 H 3.833121 7.628137 5.834828 11.066101 10.482655 44 H 4.046702 8.466847 5.856725 11.102868 10.740643 45 H 3.709738 3.029434 4.391233 7.408004 6.792252 46 H 6.440704 9.008770 8.763551 12.594885 11.291137 11 12 13 14 15 11 O 0.000000 12 O 2.702127 0.000000 13 O 3.605699 3.082476 0.000000 14 O 9.950504 9.171106 6.844137 0.000000 15 O 7.513867 6.004254 4.615050 3.800285 0.000000 16 O 11.872207 11.199837 8.439193 3.705069 6.563019 17 O 7.260335 8.858475 6.431708 9.212221 9.576363 18 N 3.212005 4.295005 2.330862 8.228238 6.728022 19 N 5.166576 5.735309 2.831632 6.065343 5.558344 20 N 6.937797 7.982549 5.165788 6.905413 7.504749 21 N 4.590188 6.326644 4.558745 9.626105 8.746656 22 C 4.539885 3.759808 2.437568 5.682041 3.147029 23 C 2.481739 2.871644 1.418703 8.115431 5.976335 24 C 3.652280 2.457076 1.442619 6.756033 3.926041 25 C 1.403190 2.380178 2.345575 8.553048 6.181768 26 C 2.449145 1.414023 2.390030 8.163554 5.255075 27 C 4.359303 5.378793 2.836687 7.416325 6.554125 28 C 6.412538 7.811568 5.268402 8.211193 8.376804 29 C 5.047851 6.484666 4.169100 8.386383 7.879452 30 C 6.411776 7.107609 4.183036 5.852731 6.216975 31 C 3.462467 5.087324 3.661067 9.505761 8.123091 32 H 10.313167 9.935331 7.050962 3.031866 5.779175 33 H 8.695382 8.009529 6.004356 1.915560 3.003555 34 H 12.357515 11.336967 8.779903 5.593079 7.227435 35 H 12.821682 11.699770 9.388979 3.460745 6.121089 36 H 0.970087 3.657034 4.068320 10.233209 8.089631 37 H 3.611991 0.969722 3.620515 9.160104 5.746088 38 H 5.115931 5.224000 2.243876 5.434790 4.566825 39 H 5.181087 4.020726 3.357313 5.714461 2.739879 40 H 4.214669 4.072698 2.863378 6.093989 4.034942 41 H 2.625021 2.681444 2.086683 8.901875 6.563745 42 H 4.429318 2.568939 2.054891 6.764374 3.560764 43 H 2.078346 3.318995 2.688050 8.108371 6.080153 44 H 2.890892 2.087446 3.306838 8.293748 5.334209 45 H 7.144864 7.565763 4.598097 4.854620 5.714490 46 H 3.154726 4.877801 4.112105 10.382975 8.702548 16 17 18 19 20 16 O 0.000000 17 O 9.318468 0.000000 18 N 9.374900 4.605070 0.000000 19 N 7.180413 4.074945 2.491388 0.000000 20 N 7.263034 2.306940 4.099929 2.381473 0.000000 21 N 10.293587 3.061579 2.255745 3.568621 3.770859 22 C 8.262352 7.650234 4.241641 3.757388 5.987945 23 C 9.605242 6.025328 1.451391 3.196339 5.256462 24 C 8.884941 7.622165 3.529558 3.865683 6.235466 25 C 10.525993 6.771476 2.525727 4.035312 6.045817 26 C 10.394254 8.032127 3.692590 4.742505 6.992483 27 C 8.404538 3.606277 1.374863 1.369580 2.741593 28 C 8.557527 1.217961 3.610531 2.858194 1.431227 29 C 9.041777 2.386553 2.218717 2.414388 2.427822 30 C 6.589316 3.471195 3.659227 1.378402 1.288582 31 C 10.429479 4.272169 1.395732 3.546246 4.501844 32 H 1.902985 7.617458 7.788963 5.462183 5.474174 33 H 5.502370 8.925077 7.459142 5.501410 6.679898 34 H 2.711843 10.312584 9.837422 8.097960 8.474757 35 H 2.799247 11.562348 10.835116 8.752594 9.348596 36 H 12.068201 6.680031 3.116161 5.099909 6.595615 37 H 11.306230 9.689171 5.144506 6.357393 8.672283 38 H 6.841317 5.085227 2.804252 1.014319 3.283598 39 H 8.588035 8.720921 5.285338 4.815180 7.004512 40 H 8.749981 7.235733 4.105204 3.645718 5.694318 41 H 10.197171 6.607882 2.074014 4.085761 6.041445 42 H 8.806850 8.440227 4.318422 4.605435 6.983404 43 H 10.232457 6.326722 2.665742 3.636328 5.507240 44 H 10.843830 8.652524 4.550094 5.370350 7.559980 45 H 5.648188 4.364594 4.542076 2.072656 2.060654 46 H 11.353256 5.192497 2.157777 4.539838 5.580370 21 22 23 24 25 21 N 0.000000 22 C 6.305782 0.000000 23 C 3.635856 3.414448 0.000000 24 C 5.764717 1.530980 2.345234 0.000000 25 C 4.400701 3.202191 1.542871 2.374231 0.000000 26 C 5.790038 2.556489 2.365988 1.547102 1.536529 27 C 2.264057 4.333248 2.559910 4.048415 3.495219 28 C 2.583952 6.462339 4.978253 6.447802 5.770473 29 C 1.383525 5.663204 3.643322 5.389999 4.481400 30 C 4.073986 4.822825 4.547066 5.157077 5.337001 31 C 1.305063 5.570927 2.527318 4.805261 3.325619 32 H 8.638510 6.871753 8.128112 7.566646 8.983470 33 H 9.006270 4.325700 7.202734 5.644100 7.331080 34 H 10.843411 9.095116 9.940645 9.317298 11.079311 35 H 12.152718 8.649389 10.726428 9.424399 11.425736 36 H 4.049335 5.034186 2.834186 4.309131 1.936476 37 H 7.239352 3.906921 3.697319 2.723460 3.233818 38 H 4.352884 2.928927 3.032168 3.111427 3.833016 39 H 7.376537 1.094335 4.334672 2.159092 3.952176 40 H 5.974115 1.093945 3.476144 2.188450 2.954368 41 H 3.961296 4.235146 1.096700 2.914229 2.164093 42 H 6.571675 2.159713 3.079233 1.095448 3.288952 43 H 4.331035 2.960805 2.154358 2.684584 1.100254 44 H 6.546307 2.640466 3.346590 2.213701 2.197987 45 H 5.156457 4.830267 5.225508 5.395201 5.960169 46 H 2.131762 6.082540 2.796030 5.127023 3.414796 26 27 28 29 30 26 C 0.000000 27 C 4.549206 0.000000 28 C 6.945829 2.470256 0.000000 29 C 5.726855 1.384102 1.466240 0.000000 30 C 6.074031 2.324059 2.374249 2.708317 0.000000 31 C 4.685190 2.194212 3.577165 2.136186 4.443477 32 H 9.008000 6.725737 6.818214 7.335948 4.776984 33 H 6.881176 6.779738 7.859365 7.848323 5.542273 34 H 10.839575 9.111818 9.536389 9.787761 7.788702 35 H 10.936704 10.045255 10.660439 10.933046 8.439038 36 H 3.259982 4.159283 5.937994 4.613516 6.231300 37 H 1.953028 6.149057 8.606582 7.321672 7.714524 38 H 4.216968 2.091327 3.868883 3.335007 2.100591 39 H 2.966445 5.427334 7.535310 6.755751 5.813893 40 H 2.692101 4.125802 6.100142 5.340276 4.639506 41 H 2.748104 3.333690 5.637810 4.241457 5.404221 42 H 2.197081 4.859047 7.254945 6.211221 5.856511 43 H 2.155970 3.250769 5.327893 4.198575 4.815634 44 H 1.099646 5.285181 7.578756 6.436234 6.625840 45 H 6.482696 3.283080 3.367638 3.796588 1.089991 46 H 4.741685 3.222742 4.605500 3.193745 5.507882 31 32 33 34 35 31 C 0.000000 32 H 8.829233 0.000000 33 H 8.770268 4.422832 0.000000 34 H 10.834022 4.035818 7.247239 0.000000 35 H 12.063189 4.039210 5.273385 3.905034 0.000000 36 H 3.075020 10.429664 8.988677 12.664389 13.173091 37 H 6.012333 10.148936 7.992579 11.374132 11.581314 38 H 4.075880 5.212655 4.803046 7.689767 8.152958 39 H 6.596701 7.336021 4.234600 9.413120 8.620485 40 H 5.330281 7.211955 4.588474 9.801296 9.264637 41 H 2.722799 8.827737 8.080127 10.264134 11.313356 42 H 5.572601 7.682795 5.800738 8.988554 9.147114 43 H 3.506896 8.591878 6.790543 11.050694 11.160662 44 H 5.508961 9.441885 6.823621 11.458203 11.202515 45 H 5.455558 3.789929 4.702874 7.081250 7.446519 46 H 1.082577 9.801562 9.591857 11.613953 12.911585 36 37 38 39 40 36 H 0.000000 37 H 4.573134 0.000000 38 H 5.231940 5.731205 0.000000 39 H 5.764313 3.914373 3.949967 0.000000 40 H 4.553178 4.369460 3.038667 1.781532 0.000000 41 H 3.089657 3.516157 3.926190 5.044272 4.431384 42 H 5.181812 2.503101 3.758742 2.389422 3.070784 43 H 2.212314 4.063600 3.516528 3.772265 2.368430 44 H 3.635649 2.310464 4.827697 2.746771 2.572335 45 H 7.047471 8.068050 2.360460 5.706326 4.738589 46 H 2.789473 5.826281 4.957186 7.037809 5.875126 41 42 43 44 45 41 H 0.000000 42 H 3.351857 0.000000 43 H 3.049042 3.747426 0.000000 44 H 3.810395 2.807396 2.437232 0.000000 45 H 6.104194 5.994571 5.405560 6.956235 0.000000 46 H 2.627573 5.821240 3.834641 5.576056 6.501216 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.246162 -0.022586 -0.599697 2 15 0 1.128668 -1.956517 -0.884199 3 15 0 5.470729 0.665861 1.051197 4 8 0 1.822540 -0.624441 -0.169785 5 8 0 4.124697 -0.209794 0.765693 6 8 0 -0.387794 -1.457364 -0.727600 7 8 0 2.923122 1.528918 -0.683982 8 8 0 1.421543 -1.759205 -2.439459 9 8 0 6.686424 -0.333132 0.793985 10 8 0 5.439923 0.753634 2.638554 11 8 0 -5.858108 -1.640574 0.173211 12 8 0 -4.289920 -3.451368 1.423531 13 8 0 -2.395659 -1.057922 0.993591 14 8 0 3.855488 -0.701489 -1.770162 15 8 0 1.469521 -3.245428 -0.260957 16 8 0 5.462249 1.935454 0.277369 17 8 0 -3.251489 5.071608 -0.756632 18 7 0 -3.826121 0.770539 0.785208 19 7 0 -1.668484 1.341993 -0.321615 20 7 0 -1.484772 3.611569 -1.019244 21 7 0 -4.789479 2.802396 0.606648 22 6 0 -1.496404 -2.373989 -0.850602 23 6 0 -3.754916 -0.655158 1.047607 24 6 0 -2.295238 -2.392584 0.455315 25 6 0 -4.467832 -1.545614 0.008718 26 6 0 -3.748199 -2.881941 0.248052 27 6 0 -2.934130 1.592478 0.137893 28 6 0 -2.809350 3.948382 -0.594439 29 6 0 -3.531164 2.836740 0.032536 30 6 0 -1.009049 2.424130 -0.863939 31 6 0 -4.933061 1.580750 1.042716 32 1 0 3.742214 2.061452 -0.526966 33 1 0 2.382403 -1.600029 -2.602037 34 1 0 5.730227 1.624933 2.958014 35 1 0 6.901856 -0.426664 -0.151251 36 1 0 -6.263383 -0.869660 -0.254003 37 1 0 -3.870979 -4.313405 1.570986 38 1 0 -1.203167 0.456129 -0.155580 39 1 0 -1.142245 -3.384322 -1.077245 40 1 0 -2.095829 -2.009971 -1.690182 41 1 0 -4.190128 -0.842857 2.036602 42 1 0 -1.770287 -3.004774 1.196703 43 1 0 -4.201503 -1.178881 -0.993846 44 1 0 -3.843801 -3.559421 -0.612822 45 1 0 0.011235 2.203305 -1.177528 46 1 0 -5.792244 1.186985 1.570661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1810082 0.0670824 0.0546260 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4085.8393785062 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50182218 A.U. after 12 cycles Convg = 0.6387D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003013832 RMS 0.000316733 Step number 46 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.16D-01 RLast= 2.30D-01 DXMaxT set to 7.99D-01 Eigenvalues --- 0.00050 0.00259 0.00332 0.00578 0.00764 Eigenvalues --- 0.00971 0.01216 0.01296 0.01380 0.01743 Eigenvalues --- 0.01989 0.02134 0.02194 0.02303 0.02412 Eigenvalues --- 0.02502 0.02680 0.02843 0.02948 0.03250 Eigenvalues --- 0.03465 0.03741 0.04359 0.04461 0.04615 Eigenvalues --- 0.05008 0.05300 0.05343 0.05438 0.05517 Eigenvalues --- 0.05587 0.05637 0.05782 0.05924 0.06023 Eigenvalues --- 0.06544 0.07115 0.07515 0.07530 0.08189 Eigenvalues --- 0.09178 0.09779 0.11779 0.12735 0.13287 Eigenvalues --- 0.13610 0.13775 0.14543 0.14624 0.15279 Eigenvalues --- 0.15443 0.15566 0.15868 0.15929 0.15982 Eigenvalues --- 0.16008 0.16033 0.16048 0.16388 0.16411 Eigenvalues --- 0.16856 0.17183 0.17368 0.17734 0.18243 Eigenvalues --- 0.19932 0.20214 0.21120 0.21573 0.21875 Eigenvalues --- 0.22194 0.22612 0.23215 0.23382 0.23818 Eigenvalues --- 0.24452 0.24841 0.24997 0.25043 0.25099 Eigenvalues --- 0.25631 0.26861 0.27303 0.27630 0.28847 Eigenvalues --- 0.33910 0.34043 0.34140 0.34251 0.34261 Eigenvalues --- 0.34383 0.35433 0.36604 0.38468 0.39427 Eigenvalues --- 0.39916 0.41576 0.41694 0.43136 0.44269 Eigenvalues --- 0.46237 0.46729 0.50043 0.51094 0.51134 Eigenvalues --- 0.51498 0.53961 0.54613 0.55931 0.56518 Eigenvalues --- 0.58743 0.60161 0.61078 0.61369 0.65821 Eigenvalues --- 0.66351 0.68201 0.72856 0.76988 0.78123 Eigenvalues --- 0.79990 0.82969 0.93176 0.94106 0.95443 Eigenvalues --- 0.95800 0.98874 0.99695 0.99793 1.01127 Eigenvalues --- 1.01675 1.065501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.53515 0.46485 Cosine: 0.988 > 0.970 Length: 0.929 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.02397029 RMS(Int)= 0.00031469 Iteration 2 RMS(Cart)= 0.00121792 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03167 -0.00019 0.00030 -0.00262 -0.00231 3.02936 R2 3.08851 0.00038 0.00145 -0.00147 -0.00002 3.08849 R3 2.99903 -0.00108 -0.00114 0.00035 -0.00080 2.99823 R4 2.80430 0.00052 -0.00032 0.00186 0.00154 2.80585 R5 3.14301 -0.00069 -0.00107 0.00273 0.00166 3.14467 R6 3.03143 -0.00058 0.00015 -0.00040 -0.00025 3.03118 R7 3.01383 0.00055 0.00059 -0.00230 -0.00171 3.01212 R8 2.78111 -0.00010 -0.00007 0.00008 0.00001 2.78112 R9 3.08210 -0.00046 -0.00185 0.00347 0.00162 3.08372 R10 3.01295 0.00081 0.00024 0.00002 0.00027 3.01321 R11 3.00482 0.00029 0.00024 -0.00023 0.00001 3.00482 R12 2.80976 0.00002 0.00044 -0.00053 -0.00009 2.80966 R13 2.72825 -0.00003 0.00056 -0.00170 -0.00113 2.72712 R14 1.86993 0.00101 0.00144 -0.00115 0.00028 1.87021 R15 1.86598 0.00052 0.00038 0.00106 0.00144 1.86742 R16 1.84055 -0.00006 -0.00008 0.00004 -0.00004 1.84051 R17 1.83750 -0.00001 0.00004 -0.00014 -0.00010 1.83740 R18 2.65164 -0.00016 -0.00005 -0.00022 -0.00027 2.65137 R19 1.83320 0.00000 -0.00003 0.00004 0.00000 1.83320 R20 2.67212 -0.00035 -0.00026 -0.00039 -0.00065 2.67147 R21 1.83251 -0.00000 -0.00002 0.00003 0.00001 1.83252 R22 2.68096 0.00001 -0.00015 -0.00032 -0.00047 2.68049 R23 2.72615 0.00032 0.00012 -0.00026 -0.00014 2.72602 R24 2.30161 0.00005 0.00001 0.00003 0.00004 2.30165 R25 2.74273 0.00036 0.00016 0.00017 0.00033 2.74306 R26 2.59812 0.00010 0.00002 0.00011 0.00013 2.59825 R27 2.63755 0.00015 -0.00003 0.00010 0.00007 2.63762 R28 2.58813 -0.00011 0.00002 -0.00022 -0.00020 2.58793 R29 2.60480 0.00038 0.00002 -0.00024 -0.00022 2.60458 R30 1.91678 0.00008 0.00004 -0.00010 -0.00006 1.91672 R31 2.70463 -0.00033 -0.00008 -0.00021 -0.00029 2.70434 R32 2.43507 -0.00019 -0.00003 -0.00013 -0.00016 2.43491 R33 2.61448 -0.00009 -0.00007 -0.00017 -0.00024 2.61424 R34 2.46621 -0.00014 -0.00001 -0.00012 -0.00013 2.46609 R35 2.89313 0.00010 -0.00074 0.00085 0.00011 2.89324 R36 2.06799 -0.00000 0.00002 -0.00002 -0.00000 2.06799 R37 2.06726 0.00001 0.00013 -0.00015 -0.00002 2.06724 R38 2.91560 0.00001 0.00015 -0.00021 -0.00006 2.91554 R39 2.07246 -0.00001 -0.00000 0.00004 0.00004 2.07250 R40 2.92360 0.00007 0.00006 0.00078 0.00085 2.92445 R41 2.07010 -0.00004 -0.00003 -0.00007 -0.00009 2.07000 R42 2.90362 0.00000 -0.00000 0.00060 0.00059 2.90421 R43 2.07918 0.00006 -0.00003 0.00019 0.00016 2.07934 R44 2.07803 0.00000 -0.00001 0.00002 0.00002 2.07805 R45 2.61557 0.00017 0.00008 0.00020 0.00028 2.61586 R46 2.77079 -0.00006 -0.00004 -0.00015 -0.00019 2.77060 R47 2.05978 0.00009 0.00004 0.00038 0.00042 2.06020 R48 2.04577 0.00003 0.00001 -0.00006 -0.00004 2.04573 A1 1.78253 0.00028 -0.00052 0.00362 0.00310 1.78563 A2 1.77252 0.00068 0.00113 -0.00088 0.00024 1.77277 A3 1.98679 -0.00023 -0.00107 -0.00036 -0.00143 1.98536 A4 1.83980 -0.00095 0.00050 0.00015 0.00065 1.84045 A5 1.96688 0.00046 -0.00038 -0.00014 -0.00051 1.96637 A6 2.08167 -0.00019 0.00037 -0.00163 -0.00126 2.08041 A7 1.67422 0.00042 0.00153 -0.00202 -0.00049 1.67372 A8 1.81644 -0.00005 0.00009 -0.00148 -0.00140 1.81504 A9 2.00745 -0.00032 -0.00059 -0.00025 -0.00084 2.00661 A10 1.80318 0.00009 0.00000 0.00244 0.00244 1.80562 A11 2.03769 -0.00025 -0.00091 -0.00038 -0.00129 2.03641 A12 2.07008 0.00018 0.00021 0.00116 0.00137 2.07145 A13 1.83862 0.00000 -0.00085 0.00026 -0.00059 1.83803 A14 1.76033 0.00027 0.00118 -0.00074 0.00045 1.76077 A15 1.94188 -0.00065 0.00092 -0.00321 -0.00229 1.93959 A16 1.78279 0.00007 0.00001 0.00051 0.00052 1.78331 A17 2.04362 0.00019 -0.00009 0.00096 0.00088 2.04450 A18 2.06270 0.00015 -0.00108 0.00206 0.00098 2.06369 A19 2.15983 0.00094 0.00305 -0.00316 -0.00010 2.15973 A20 2.12748 -0.00301 0.00534 -0.01638 -0.01104 2.11644 A21 2.11768 -0.00039 -0.00229 0.00160 -0.00069 2.11699 A22 1.92752 0.00012 0.00136 -0.00205 -0.00069 1.92683 A23 1.93821 -0.00010 0.00185 -0.00202 -0.00017 1.93803 A24 1.96642 -0.00008 0.00035 -0.00079 -0.00044 1.96598 A25 1.95159 0.00001 0.00034 -0.00017 0.00018 1.95176 A26 1.88443 0.00005 0.00007 0.00008 0.00016 1.88459 A27 1.89534 0.00002 0.00018 0.00007 0.00025 1.89559 A28 1.92149 0.00003 0.00026 -0.00008 0.00019 1.92168 A29 2.26600 0.00050 0.00004 0.00087 0.00090 2.26690 A30 2.18434 -0.00045 -0.00008 -0.00015 -0.00024 2.18410 A31 1.82799 -0.00005 0.00001 -0.00007 -0.00006 1.82793 A32 2.01587 -0.00013 0.00007 0.00006 0.00012 2.01599 A33 2.12792 0.00024 0.00064 0.00059 0.00122 2.12914 A34 2.13008 -0.00008 -0.00013 0.00014 -0.00001 2.13007 A35 2.12088 0.00010 0.00001 0.00012 0.00012 2.12100 A36 1.83584 0.00001 -0.00002 0.00003 0.00002 1.83586 A37 1.91315 0.00017 -0.00160 0.00447 0.00287 1.91602 A38 1.93403 -0.00035 -0.00090 0.00173 0.00083 1.93487 A39 1.84926 0.00011 0.00162 -0.00397 -0.00235 1.84691 A40 1.91167 0.00012 0.00050 -0.00101 -0.00050 1.91117 A41 1.95281 -0.00003 0.00001 -0.00030 -0.00030 1.95251 A42 1.90244 -0.00002 0.00037 -0.00096 -0.00059 1.90185 A43 1.89546 0.00047 0.00033 0.00017 0.00050 1.89596 A44 1.82681 0.00007 0.00052 -0.00070 -0.00017 1.82664 A45 1.94546 -0.00022 -0.00014 0.00001 -0.00013 1.94533 A46 2.00702 -0.00050 -0.00065 0.00094 0.00028 2.00730 A47 1.88776 0.00001 0.00007 -0.00009 -0.00002 1.88774 A48 1.90189 0.00015 -0.00012 -0.00034 -0.00046 1.90142 A49 1.92129 0.00001 -0.00002 0.00004 0.00002 1.92130 A50 1.85172 -0.00015 -0.00010 0.00031 0.00021 1.85193 A51 1.87325 0.00012 -0.00001 -0.00011 -0.00012 1.87313 A52 1.96016 0.00019 0.00015 -0.00163 -0.00148 1.95868 A53 1.91139 -0.00009 0.00002 0.00119 0.00121 1.91260 A54 1.94330 -0.00009 -0.00005 0.00023 0.00017 1.94348 A55 2.00197 0.00005 -0.00023 0.00062 0.00039 2.00237 A56 1.96809 -0.00003 0.00018 -0.00012 0.00006 1.96815 A57 1.94895 -0.00000 -0.00009 0.00001 -0.00008 1.94888 A58 1.75244 0.00001 0.00038 -0.00021 0.00018 1.75262 A59 1.88530 -0.00003 0.00000 -0.00021 -0.00021 1.88509 A60 1.89489 0.00001 -0.00021 -0.00014 -0.00036 1.89453 A61 1.95606 -0.00010 -0.00016 0.00064 0.00048 1.95654 A62 1.87579 -0.00004 0.00012 0.00025 0.00038 1.87617 A63 1.94915 0.00003 0.00010 -0.00010 0.00000 1.94915 A64 1.75750 0.00015 -0.00001 -0.00007 -0.00007 1.75743 A65 1.96211 -0.00002 -0.00007 -0.00044 -0.00051 1.96160 A66 1.95321 -0.00002 0.00002 -0.00026 -0.00025 1.95296 A67 2.27598 0.00016 0.00021 0.00014 0.00034 2.27633 A68 1.86860 -0.00009 -0.00006 -0.00008 -0.00014 1.86846 A69 2.13826 -0.00007 -0.00016 -0.00008 -0.00023 2.13802 A70 2.11002 0.00003 0.00005 -0.00005 -0.00001 2.11001 A71 2.18636 0.00001 -0.00000 0.00013 0.00013 2.18649 A72 1.98680 -0.00004 -0.00004 -0.00008 -0.00013 1.98667 A73 1.91602 0.00007 0.00004 0.00004 0.00008 1.91610 A74 2.27051 -0.00017 -0.00012 -0.00007 -0.00019 2.27032 A75 2.09643 0.00011 0.00012 0.00001 0.00013 2.09656 A76 2.20712 0.00004 0.00004 -0.00000 0.00005 2.20717 A77 1.98445 -0.00004 -0.00002 0.00013 0.00012 1.98456 A78 2.09161 -0.00000 -0.00003 -0.00013 -0.00016 2.09145 A79 1.97630 0.00007 0.00003 0.00007 0.00010 1.97641 A80 2.10396 -0.00009 -0.00008 -0.00013 -0.00021 2.10375 A81 2.20278 0.00003 0.00006 0.00005 0.00011 2.20289 D1 -2.04972 -0.00017 -0.00867 0.04470 0.03603 -2.01369 D2 2.33544 0.00055 -0.00939 0.04376 0.03437 2.36980 D3 0.07541 0.00044 -0.01003 0.04670 0.03667 0.11208 D4 -2.77809 -0.00001 0.02751 -0.05152 -0.02401 -2.80210 D5 -0.93199 0.00054 0.02870 -0.05118 -0.02247 -0.95446 D6 1.36635 -0.00014 0.02932 -0.05330 -0.02398 1.34236 D7 2.68488 -0.00001 -0.00959 0.01823 0.00863 2.69351 D8 0.83145 -0.00027 -0.00957 0.01459 0.00502 0.83646 D9 -1.39959 0.00013 -0.00981 0.01592 0.00612 -1.39347 D10 -2.55974 0.00038 0.01634 -0.03218 -0.01584 -2.57558 D11 -0.72103 0.00059 0.01680 -0.03048 -0.01367 -0.73470 D12 1.57288 0.00055 0.01672 -0.03036 -0.01365 1.55923 D13 -2.84206 0.00041 -0.00360 0.01100 0.00740 -2.83466 D14 1.59091 0.00032 -0.00411 0.01267 0.00856 1.59947 D15 -0.71448 0.00019 -0.00370 0.00921 0.00551 -0.70897 D16 0.91544 -0.00013 -0.01101 -0.00239 -0.01340 0.90204 D17 2.65575 0.00033 -0.00935 -0.00425 -0.01360 2.64214 D18 -1.34122 0.00022 -0.01043 -0.00160 -0.01203 -1.35326 D19 -1.82644 0.00025 -0.03022 0.05721 0.02699 -1.79946 D20 2.60756 0.00009 -0.03040 0.05683 0.02644 2.63399 D21 0.40485 0.00007 -0.03033 0.05651 0.02618 0.43103 D22 1.41180 -0.00074 -0.00788 -0.00990 -0.01778 1.39402 D23 -3.03870 -0.00043 -0.00685 -0.01045 -0.01729 -3.05600 D24 -0.75669 -0.00003 -0.00834 -0.00655 -0.01489 -0.77158 D25 -2.47217 0.00037 -0.01429 0.01839 0.00410 -2.46807 D26 1.91774 0.00027 -0.01374 0.01819 0.00445 1.92219 D27 -0.35253 -0.00016 -0.01285 0.01493 0.00208 -0.35045 D28 2.08849 -0.00022 0.03088 -0.07379 -0.04291 2.04558 D29 -0.02348 -0.00025 0.03188 -0.07659 -0.04471 -0.06819 D30 -2.08464 -0.00010 0.03097 -0.07404 -0.04308 -2.12772 D31 1.45713 -0.00005 0.00151 -0.00461 -0.00310 1.45403 D32 -2.83425 -0.00004 0.00198 -0.00455 -0.00257 -2.83682 D33 -0.69503 -0.00005 0.00176 -0.00481 -0.00305 -0.69808 D34 -1.26460 0.00006 -0.00126 0.00403 0.00278 -1.26182 D35 3.10335 -0.00004 -0.00124 0.00367 0.00243 3.10578 D36 0.95482 -0.00001 -0.00141 0.00388 0.00248 0.95730 D37 -2.54268 0.00039 0.00352 -0.00645 -0.00293 -2.54561 D38 -0.39080 0.00009 0.00322 -0.00565 -0.00243 -0.39323 D39 1.66250 0.00020 0.00331 -0.00646 -0.00314 1.65936 D40 2.05550 0.00014 -0.00278 0.00415 0.00136 2.05687 D41 -0.06936 -0.00001 -0.00289 0.00590 0.00301 -0.06635 D42 -2.14864 0.00011 -0.00277 0.00554 0.00276 -2.14588 D43 0.38645 0.00015 -0.00073 -0.00552 -0.00625 0.38021 D44 -1.65300 0.00004 -0.00121 -0.00533 -0.00655 -1.65955 D45 2.50033 0.00017 -0.00066 -0.00546 -0.00612 2.49421 D46 -2.87742 0.00012 -0.00104 0.00259 0.00155 -2.87587 D47 1.36631 0.00000 -0.00152 0.00277 0.00125 1.36756 D48 -0.76354 0.00013 -0.00097 0.00265 0.00167 -0.76187 D49 -0.13408 0.00004 -0.00040 0.00635 0.00596 -0.12812 D50 3.03596 -0.00001 -0.00010 0.00708 0.00698 3.04294 D51 3.11082 0.00010 -0.00013 -0.00048 -0.00061 3.11021 D52 -0.00233 0.00005 0.00017 0.00025 0.00042 -0.00191 D53 -3.03944 -0.00008 0.00015 -0.00675 -0.00660 -3.04604 D54 0.11881 -0.00002 -0.00004 -0.00678 -0.00682 0.11199 D55 0.00515 -0.00007 -0.00009 -0.00026 -0.00035 0.00479 D56 -3.11979 -0.00000 -0.00029 -0.00029 -0.00058 -3.12036 D57 -3.07783 -0.00011 -0.00204 0.00115 -0.00089 -3.07872 D58 0.03151 -0.00005 -0.00238 0.00033 -0.00204 0.02947 D59 -0.07975 0.00008 0.00251 0.00718 0.00969 -0.07006 D60 3.02960 0.00014 0.00217 0.00636 0.00853 3.03813 D61 -0.04776 0.00011 0.00179 0.00089 0.00269 -0.04507 D62 3.09454 0.00010 0.00133 0.00082 0.00215 3.09669 D63 -3.04565 -0.00011 -0.00282 -0.00518 -0.00801 -3.05365 D64 0.09665 -0.00013 -0.00329 -0.00526 -0.00854 0.08811 D65 -3.13111 0.00007 0.00064 0.00031 0.00095 -3.13016 D66 0.01446 0.00004 0.00057 0.00109 0.00166 0.01612 D67 0.02429 -0.00011 -0.00096 -0.00165 -0.00261 0.02168 D68 -3.11805 -0.00009 -0.00047 -0.00157 -0.00204 -3.12009 D69 0.00394 -0.00002 0.00014 0.00001 0.00014 0.00408 D70 -3.11444 -0.00010 -0.00228 0.00137 -0.00091 -3.11535 D71 -0.00562 0.00005 -0.00002 0.00016 0.00013 -0.00549 D72 3.11818 -0.00002 0.00018 0.00018 0.00036 3.11855 D73 0.69236 0.00034 0.00889 -0.01611 -0.00722 0.68514 D74 2.75140 0.00028 0.00884 -0.01673 -0.00788 2.74352 D75 -1.36324 0.00024 0.00889 -0.01671 -0.00781 -1.37105 D76 2.81779 0.00009 0.00708 -0.01175 -0.00467 2.81312 D77 -1.40635 0.00003 0.00703 -0.01237 -0.00534 -1.41169 D78 0.76220 -0.00002 0.00708 -0.01235 -0.00527 0.75693 D79 -1.35380 0.00012 0.00790 -0.01385 -0.00595 -1.35975 D80 0.70524 0.00006 0.00785 -0.01447 -0.00661 0.69863 D81 2.87379 0.00002 0.00790 -0.01445 -0.00654 2.86725 D82 2.80209 -0.00015 -0.00185 0.00307 0.00122 2.80331 D83 0.68733 -0.00013 -0.00220 0.00305 0.00085 0.68818 D84 -1.29522 -0.00014 -0.00213 0.00337 0.00124 -1.29399 D85 -1.40299 0.00021 -0.00145 0.00334 0.00188 -1.40111 D86 2.76544 0.00022 -0.00181 0.00331 0.00150 2.76695 D87 0.78289 0.00022 -0.00174 0.00363 0.00189 0.78478 D88 0.71922 -0.00000 -0.00191 0.00360 0.00170 0.72092 D89 -1.39554 0.00001 -0.00226 0.00358 0.00132 -1.39422 D90 2.90509 0.00000 -0.00219 0.00390 0.00171 2.90680 D91 -1.49382 -0.00005 0.00125 -0.00430 -0.00304 -1.49686 D92 0.49547 -0.00006 0.00133 -0.00379 -0.00246 0.49301 D93 2.57692 -0.00000 0.00131 -0.00433 -0.00302 2.57390 D94 2.68956 -0.00008 0.00126 -0.00360 -0.00235 2.68722 D95 -1.60434 -0.00009 0.00133 -0.00310 -0.00177 -1.60610 D96 0.47712 -0.00003 0.00131 -0.00364 -0.00233 0.47479 D97 0.53882 -0.00004 0.00116 -0.00413 -0.00297 0.53585 D98 2.52810 -0.00005 0.00124 -0.00363 -0.00239 2.52571 D99 -1.67363 0.00001 0.00122 -0.00417 -0.00295 -1.67658 D100 -0.78775 -0.00002 0.00033 0.00076 0.00109 -0.78667 D101 -2.83702 0.00004 0.00047 -0.00002 0.00044 -2.83658 D102 1.35828 -0.00002 0.00055 0.00064 0.00119 1.35947 D103 1.35098 0.00002 0.00039 0.00130 0.00169 1.35267 D104 -0.69829 0.00008 0.00052 0.00053 0.00105 -0.69724 D105 -2.78617 0.00002 0.00060 0.00119 0.00179 -2.78437 D106 -2.95698 -0.00000 0.00048 0.00093 0.00141 -2.95557 D107 1.27693 0.00006 0.00062 0.00015 0.00077 1.27770 D108 -0.81095 -0.00000 0.00070 0.00082 0.00152 -0.80943 D109 -0.00089 -0.00002 -0.00020 -0.00017 -0.00036 -0.00125 D110 3.12017 0.00005 0.00194 -0.00137 0.00056 3.12074 D111 -3.11679 -0.00007 0.00007 0.00048 0.00055 -3.11624 D112 0.00427 -0.00000 0.00220 -0.00073 0.00148 0.00574 D113 -0.04851 0.00007 0.00138 -0.00063 0.00075 -0.04776 D114 3.11834 -0.00002 -0.00125 0.00085 -0.00040 3.11794 D115 3.08890 0.00010 0.00145 -0.00145 0.00000 3.08890 D116 -0.02743 0.00001 -0.00118 0.00004 -0.00114 -0.02858 Item Value Threshold Converged? Maximum Force 0.003014 0.002500 NO RMS Force 0.000317 0.001667 YES Maximum Displacement 0.133147 0.010000 NO RMS Displacement 0.023793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881432 0.000000 3 P 2.846431 5.410950 0.000000 4 O 1.603069 1.664089 4.060531 0.000000 5 O 1.634356 3.824763 1.631836 2.521513 0.000000 6 O 3.912533 1.604029 6.482044 2.427058 4.910280 7 O 1.586594 3.938474 3.201677 2.471344 2.563192 8 O 3.122980 1.593946 5.849057 2.567629 4.457151 9 O 3.702319 5.981981 1.594524 4.953498 2.565072 10 O 3.991573 6.188720 1.590085 4.805916 2.484195 11 O 9.271571 7.064563 11.577921 7.735834 10.068841 12 O 8.507923 6.057009 10.571274 6.907171 9.000900 13 O 5.934465 4.068704 8.030871 4.371892 6.538161 14 O 1.484790 3.129356 3.504345 2.586866 2.597287 15 O 3.688037 1.471708 5.705420 2.646286 4.126592 16 O 3.074196 5.928041 1.486809 4.468842 2.573467 17 O 8.261306 8.288212 9.949632 7.623648 9.181553 18 N 7.237821 5.883143 9.288807 5.867034 7.974076 19 N 5.104250 4.359702 7.301680 3.981982 6.073336 20 N 5.986442 6.161332 7.847432 5.416251 7.007888 21 N 8.594610 7.732000 10.483770 7.456828 9.376399 22 C 5.301109 2.657129 7.828207 3.811304 6.223627 23 C 7.203843 5.391385 9.298916 5.682410 7.855749 24 C 6.106224 3.683566 8.346187 4.511619 6.755148 25 C 7.879354 5.673121 10.219912 6.341549 8.697823 26 C 7.594881 5.079292 9.890339 6.013200 8.298923 27 C 6.422975 5.484103 8.500512 5.227482 7.282828 28 C 7.242991 7.107740 9.066867 6.495087 8.180045 29 C 7.378257 6.744805 9.315272 6.348504 8.244326 30 C 4.920035 4.881861 6.994081 4.193794 5.985218 31 C 8.483252 7.265506 10.431882 7.178769 9.198398 32 H 2.142746 4.815484 2.727100 3.321061 2.643115 33 H 2.686294 2.155981 5.258644 2.671922 4.018763 34 H 4.645391 6.984976 2.150225 5.512293 3.278754 35 H 3.665213 5.946619 2.164909 5.045762 2.923948 36 H 9.548330 7.492609 11.893386 8.069068 10.427949 37 H 8.571993 6.026485 10.565118 6.993284 8.981480 38 H 4.490407 3.424873 6.784524 3.186769 5.427168 39 H 5.549516 2.689828 8.028612 4.155108 6.407981 40 H 5.817391 3.337631 8.486470 4.427973 6.925036 41 H 7.909443 6.143492 9.798046 6.379686 8.384055 42 H 6.087778 3.692543 8.089455 4.510994 6.498646 43 H 7.547484 5.387197 10.050517 6.089358 8.544220 44 H 7.919818 5.226684 10.346092 6.389687 8.729875 45 H 3.979534 4.329866 6.113542 3.486825 5.150357 46 H 9.359327 7.971938 11.270782 7.988277 10.004384 6 7 8 9 10 6 O 0.000000 7 O 4.480130 0.000000 8 O 2.510644 4.046877 0.000000 9 O 7.295605 4.440072 6.278948 0.000000 10 O 7.109548 4.254756 6.938634 2.477987 0.000000 11 O 5.543362 9.394271 7.760100 12.583241 11.808061 12 O 4.883500 9.028337 7.094959 11.366984 10.658665 13 O 2.674746 6.158610 5.185248 9.064364 8.206861 14 O 4.431399 2.649598 2.730400 3.790434 4.891830 15 O 2.618884 5.008433 2.637910 6.001933 6.299765 16 O 6.842799 2.740755 6.104659 2.629847 2.641267 17 O 7.132020 7.141098 8.513190 11.422736 10.299429 18 N 4.365944 6.965377 6.688990 10.536677 9.453033 19 N 3.107714 4.629750 4.908370 8.576090 7.738887 20 N 5.198422 4.910420 6.335316 9.258410 8.360490 21 N 6.268759 7.941467 8.333934 11.876292 10.633511 22 C 1.443128 5.920747 3.384729 8.553083 8.383883 23 C 3.888430 7.249784 6.354168 10.403316 9.433971 24 C 2.433534 6.640395 4.749925 9.168552 8.630273 25 C 4.143493 8.054249 6.404356 11.204484 10.507468 26 C 3.777253 8.068748 5.939245 10.703532 10.164595 27 C 4.066604 5.933937 6.113138 9.810700 8.789811 28 C 5.927350 6.244928 7.403563 10.507230 9.436005 29 C 5.376660 6.644377 7.247317 10.709921 9.581955 30 C 3.937504 4.060979 5.146866 8.339496 7.551178 31 C 5.745221 8.060876 8.015126 11.747273 10.528852 32 H 5.449675 0.989675 4.884811 4.012183 3.834381 33 H 3.346917 3.723644 0.988196 5.553950 6.484217 34 H 7.812859 4.615811 7.690714 3.073628 0.972312 35 H 7.329250 4.440245 5.997241 0.973954 3.364569 36 H 5.919131 9.525106 8.073502 12.964678 12.165997 37 H 5.059097 9.250120 7.099014 11.241771 10.639377 38 H 2.156850 4.314875 4.151880 7.962880 7.232888 39 H 2.098780 6.407556 3.315947 8.560735 8.624788 40 H 2.034712 6.256880 3.637498 9.253934 9.143096 41 H 4.740231 7.985262 7.243498 10.904424 9.767565 42 H 2.837024 6.800014 4.975500 8.815517 8.249291 43 H 3.826960 7.652126 5.869929 11.032673 10.492793 44 H 4.043373 8.485815 5.863713 11.053588 10.742576 45 H 3.715319 3.056548 4.449673 7.413870 6.824764 46 H 6.438373 9.024647 8.793815 12.557823 11.288482 11 12 13 14 15 11 O 0.000000 12 O 2.702215 0.000000 13 O 3.605584 3.084948 0.000000 14 O 9.949438 9.153420 6.825871 0.000000 15 O 7.484313 5.958268 4.560062 3.804778 0.000000 16 O 11.872940 11.186830 8.431009 3.683922 6.531724 17 O 7.265852 8.862378 6.432127 9.236361 9.558300 18 N 3.211640 4.296626 2.331221 8.224356 6.684530 19 N 5.170115 5.740396 2.832848 6.072007 5.535329 20 N 6.943021 7.987498 5.166414 6.929850 7.493961 21 N 4.592927 6.328324 4.558791 9.632510 8.709295 22 C 4.539998 3.758737 2.437573 5.680504 3.142419 23 C 2.481902 2.873379 1.418453 8.103536 5.926804 24 C 3.652628 2.457571 1.442546 6.740722 3.884270 25 C 1.403045 2.380496 2.345200 8.551075 6.152785 26 C 2.449340 1.413679 2.390523 8.154605 5.224810 27 C 4.361931 5.382239 2.837241 7.420479 6.521513 28 C 6.417569 7.815625 5.268893 8.231393 8.357233 29 C 5.051841 6.487895 4.169438 8.397044 7.849729 30 C 6.416062 7.112889 4.184054 5.871555 6.205934 31 C 3.462488 5.087896 3.661118 9.504780 8.078904 32 H 10.333595 9.946300 7.061688 3.028205 5.772597 33 H 8.716070 8.001026 5.999359 1.902985 3.008890 34 H 12.371402 11.340948 8.792601 5.578748 7.193466 35 H 12.755647 11.614301 9.317815 3.391897 6.038363 36 H 0.970089 3.657047 4.067171 10.237679 8.064657 37 H 3.612871 0.969730 3.621742 9.137258 5.699066 38 H 5.116094 5.228446 2.246486 5.432320 4.539135 39 H 5.183965 4.019982 3.356431 5.709019 2.749852 40 H 4.213650 4.068359 2.865957 6.109717 4.047865 41 H 2.625457 2.682373 2.086390 8.881900 6.501085 42 H 4.428956 2.569122 2.054704 6.738666 3.501720 43 H 2.078230 3.318942 2.686939 8.116170 6.067050 44 H 2.891463 2.087154 3.306333 8.290442 5.322885 45 H 7.149069 7.571720 4.599590 4.877618 5.713354 46 H 3.151504 4.876233 4.111835 10.378082 8.652903 16 17 18 19 20 16 O 0.000000 17 O 9.348864 0.000000 18 N 9.379815 4.605137 0.000000 19 N 7.193407 4.074897 2.491553 0.000000 20 N 7.292895 2.306816 4.099861 2.381319 0.000000 21 N 10.307421 3.061323 2.255800 3.568480 3.770385 22 C 8.263658 7.662023 4.244632 3.767738 6.000837 23 C 9.601070 6.026169 1.451566 3.197522 5.257349 24 C 8.875898 7.627382 3.530753 3.871355 6.241557 25 C 10.526789 6.777872 2.526071 4.040030 6.052156 26 C 10.388031 8.038530 3.693555 4.748333 6.999504 27 C 8.416145 3.606467 1.374934 1.369474 2.741511 28 C 8.583923 1.217981 3.610567 2.858127 1.431073 29 C 9.059148 2.386556 2.218782 2.414271 2.427508 30 C 6.613566 3.471061 3.659287 1.378283 1.288497 31 C 10.436909 4.271921 1.395770 3.546230 4.501467 32 H 1.899683 7.649928 7.808967 5.486574 5.507715 33 H 5.480213 8.983635 7.479484 5.534565 6.735924 34 H 2.712798 10.344381 9.857062 8.127077 8.510723 35 H 2.804287 11.560172 10.783700 8.717680 9.344599 36 H 12.073510 6.685652 3.114127 5.102408 6.600501 37 H 11.287514 9.692421 5.145378 6.361747 8.676582 38 H 6.850637 5.085648 2.805375 1.014286 3.283606 39 H 8.582472 8.733741 5.288454 4.824896 7.017883 40 H 8.765496 7.257763 4.112839 3.664632 5.717791 41 H 10.185991 6.605936 2.074166 4.085406 6.039768 42 H 8.789094 8.442260 4.318211 4.609450 6.986973 43 H 10.240796 6.337376 2.666639 3.642825 5.517240 44 H 10.839787 8.660957 4.550571 5.376434 7.568658 45 H 5.676123 4.364517 4.542483 2.072804 2.060667 46 H 11.357506 5.192236 2.157667 4.539797 5.579986 21 22 23 24 25 21 N 0.000000 22 C 6.312214 0.000000 23 C 3.636225 3.415058 0.000000 24 C 5.767115 1.531037 2.345122 0.000000 25 C 4.404170 3.202683 1.542839 2.374746 0.000000 26 C 5.793035 2.555640 2.366379 1.547550 1.536844 27 C 2.264139 4.340707 2.560673 4.052138 3.498957 28 C 2.583629 6.473751 4.979100 6.453000 5.776532 29 C 1.383399 5.672101 3.644054 5.393984 4.486374 30 C 4.073658 4.835126 4.548092 5.163285 5.342466 31 C 1.304996 5.574289 2.527350 4.806115 3.326455 32 H 8.663384 6.892210 8.142608 7.578870 9.003623 33 H 9.043571 4.331200 7.209928 5.636564 7.349065 34 H 10.865010 9.117969 9.953109 9.328931 11.095437 35 H 12.118228 8.582768 10.659840 9.346652 11.360494 36 H 4.051624 5.035257 2.833084 4.309555 1.936455 37 H 7.240344 3.904637 3.698060 2.722854 3.234259 38 H 4.353751 2.933576 3.033618 3.115437 3.833746 39 H 7.383574 1.094332 4.335509 2.158772 3.955034 40 H 5.987671 1.093934 3.479254 2.188283 2.954595 41 H 3.959893 4.234382 1.096720 2.912573 2.163736 42 H 6.571301 2.160612 3.077943 1.095398 3.288838 43 H 4.337416 2.961638 2.154232 2.685225 1.100337 44 H 6.550204 2.637974 3.346540 2.213743 2.198096 45 H 5.156419 4.842878 5.226837 5.401916 5.965443 46 H 2.131743 6.083265 2.795390 5.126057 3.412779 26 27 28 29 30 26 C 0.000000 27 C 4.553277 0.000000 28 C 6.952022 2.470389 0.000000 29 C 5.731654 1.384251 1.466138 0.000000 30 C 6.080656 2.323956 2.374120 2.708068 0.000000 31 C 4.685964 2.194245 3.576894 2.136044 4.443285 32 H 9.023612 6.749545 6.849552 7.362824 4.808347 33 H 6.884163 6.811455 7.912659 7.890314 5.589964 34 H 10.850953 9.136949 9.567864 9.813691 7.824886 35 H 10.860066 10.006671 10.649849 10.905360 8.424100 36 H 3.260584 4.160876 5.942853 4.617084 6.234836 37 H 1.952896 6.151693 8.609946 7.324144 7.719178 38 H 4.219613 2.091891 3.869290 3.335635 2.100451 39 H 2.967644 5.434701 7.547378 6.765060 5.826106 40 H 2.688042 4.140902 6.121614 5.357855 4.661523 41 H 2.747395 3.333000 5.636073 4.240002 5.403276 42 H 2.197565 4.860726 7.257239 6.212442 5.860936 43 H 2.156042 3.256536 5.337867 4.206892 4.823675 44 H 1.099655 5.289433 7.586576 6.442082 6.633423 45 H 6.489601 3.283245 3.367643 3.796592 1.090212 46 H 4.739853 3.222711 4.605223 3.193602 5.507690 31 32 33 34 35 31 C 0.000000 32 H 8.850778 0.000000 33 H 8.796552 4.430804 0.000000 34 H 10.852440 4.048162 7.228422 0.000000 35 H 12.016254 4.025355 5.174655 3.911187 0.000000 36 H 3.073634 10.452925 9.018777 12.681151 13.114425 37 H 6.012299 10.155649 7.974409 11.373039 11.488005 38 H 4.076997 5.234262 4.819058 7.722178 8.109033 39 H 6.600490 7.351226 4.228883 9.428896 8.543921 40 H 5.338605 7.245518 4.619879 9.834957 9.212870 41 H 2.722240 8.836835 8.077732 10.268561 11.238880 42 H 5.571384 7.688232 5.776100 8.992560 9.058990 43 H 3.509315 8.617591 6.821716 11.073901 11.104971 44 H 5.509861 9.459345 6.831555 11.471719 11.126962 45 H 5.455726 3.823937 4.751373 7.122813 7.438149 46 H 1.082556 9.821384 9.612696 11.629180 12.858354 36 37 38 39 40 36 H 0.000000 37 H 4.574017 0.000000 38 H 5.230515 5.734963 0.000000 39 H 5.768642 3.911970 3.953508 0.000000 40 H 4.554538 4.363431 3.047994 1.781148 0.000000 41 H 3.088728 3.515812 3.928221 5.043043 4.432672 42 H 5.181297 2.502286 3.763646 2.388498 3.070678 43 H 2.213114 4.063702 3.515644 3.776398 2.369890 44 H 3.637109 2.311179 4.828510 2.748320 2.563672 45 H 7.050802 8.073487 2.360246 5.718826 4.760116 46 H 2.784259 5.824348 4.958369 7.038936 5.879108 41 42 43 44 45 41 H 0.000000 42 H 3.348350 0.000000 43 H 3.048894 3.747825 0.000000 44 H 3.809816 2.808600 2.436531 0.000000 45 H 6.103880 6.000272 5.412668 6.963887 0.000000 46 H 2.627413 5.818541 3.833739 5.574055 6.501411 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.241326 -0.003050 -0.599183 2 15 0 1.131244 -1.945399 -0.877554 3 15 0 5.462053 0.661621 1.052711 4 8 0 1.804316 -0.586095 -0.193114 5 8 0 4.095274 -0.187813 0.782032 6 8 0 -0.390172 -1.449396 -0.767171 7 8 0 2.936660 1.550545 -0.703121 8 8 0 1.457933 -1.797054 -2.430594 9 8 0 6.654278 -0.363984 0.789576 10 8 0 5.446490 0.757757 2.639810 11 8 0 -5.847361 -1.659962 0.183415 12 8 0 -4.262938 -3.466561 1.419447 13 8 0 -2.381203 -1.062447 0.976485 14 8 0 3.864057 -0.697931 -1.754150 15 8 0 1.464371 -3.210436 -0.203291 16 8 0 5.470595 1.926521 0.271330 17 8 0 -3.275152 5.072994 -0.735087 18 7 0 -3.822308 0.759699 0.782606 19 7 0 -1.673874 1.347439 -0.333920 20 7 0 -1.504278 3.622031 -1.018131 21 7 0 -4.794638 2.788968 0.623618 22 6 0 -1.490588 -2.377034 -0.872955 23 6 0 -3.741575 -0.666147 1.042389 24 6 0 -2.279094 -2.397328 0.439265 25 6 0 -4.458886 -1.559127 0.008753 26 6 0 -3.731767 -2.892902 0.241628 27 6 0 -2.937685 1.589325 0.134837 28 6 0 -2.827427 3.950544 -0.583014 29 6 0 -3.540258 2.832067 0.041840 30 6 0 -1.023026 2.435432 -0.874597 31 6 0 -4.930733 1.563944 1.052349 32 1 0 3.760249 2.075123 -0.541953 33 1 0 2.420319 -1.626144 -2.575970 34 1 0 5.753893 1.625595 2.952461 35 1 0 6.848791 -0.477707 -0.157957 36 1 0 -6.258932 -0.889215 -0.238048 37 1 0 -3.837636 -4.325962 1.564100 38 1 0 -1.205775 0.460217 -0.183930 39 1 0 -1.129934 -3.385404 -1.098081 40 1 0 -2.100187 -2.022470 -1.709236 41 1 0 -4.167579 -0.857448 2.034719 42 1 0 -1.746923 -3.006383 1.178009 43 1 0 -4.201546 -1.190887 -0.995696 44 1 0 -3.830043 -3.569399 -0.619728 45 1 0 -0.004216 2.220645 -1.197789 46 1 0 -5.785082 1.163131 1.582786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1809427 0.0672282 0.0547060 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4087.6821412074 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50190434 A.U. after 11 cycles Convg = 0.6818D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001654121 RMS 0.000247534 Step number 47 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.30D-01 DXMaxT set to 7.99D-01 Eigenvalues --- 0.00016 0.00302 0.00337 0.00607 0.00798 Eigenvalues --- 0.00966 0.01177 0.01295 0.01377 0.01656 Eigenvalues --- 0.01753 0.02030 0.02197 0.02300 0.02390 Eigenvalues --- 0.02462 0.02690 0.02841 0.02969 0.03244 Eigenvalues --- 0.03458 0.03697 0.04353 0.04401 0.04568 Eigenvalues --- 0.04960 0.05262 0.05326 0.05366 0.05513 Eigenvalues --- 0.05586 0.05622 0.05777 0.05931 0.06075 Eigenvalues --- 0.06555 0.06986 0.07380 0.07568 0.08181 Eigenvalues --- 0.09139 0.09818 0.11789 0.12712 0.13384 Eigenvalues --- 0.13610 0.14013 0.14490 0.14648 0.15316 Eigenvalues --- 0.15425 0.15549 0.15860 0.15925 0.15988 Eigenvalues --- 0.16008 0.16032 0.16043 0.16400 0.16428 Eigenvalues --- 0.17041 0.17324 0.17495 0.18013 0.18313 Eigenvalues --- 0.19983 0.20225 0.20592 0.21583 0.21861 Eigenvalues --- 0.22202 0.22589 0.23098 0.23647 0.23985 Eigenvalues --- 0.24453 0.24810 0.24989 0.25007 0.25178 Eigenvalues --- 0.25615 0.26992 0.27244 0.27663 0.28935 Eigenvalues --- 0.33825 0.33917 0.34050 0.34237 0.34251 Eigenvalues --- 0.34360 0.34530 0.35417 0.37951 0.39317 Eigenvalues --- 0.39956 0.41176 0.41649 0.42580 0.44163 Eigenvalues --- 0.45728 0.46830 0.50051 0.51052 0.51117 Eigenvalues --- 0.51498 0.54044 0.55015 0.55677 0.57405 Eigenvalues --- 0.57873 0.59253 0.61277 0.61975 0.63066 Eigenvalues --- 0.65702 0.68659 0.70280 0.77013 0.78160 Eigenvalues --- 0.79080 0.83983 0.93597 0.94005 0.95441 Eigenvalues --- 0.95651 0.98915 0.99685 1.00010 1.00940 Eigenvalues --- 1.02066 1.070811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.26313 -1.10781 0.84468 Cosine: 0.973 > 0.500 Length: 0.814 GDIIS step was calculated using 3 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.04598625 RMS(Int)= 0.00098734 Iteration 2 RMS(Cart)= 0.00412340 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02936 0.00034 -0.00006 -0.00294 -0.00300 3.02636 R2 3.08849 0.00069 0.00262 -0.00158 0.00104 3.08952 R3 2.99823 -0.00118 -0.00229 0.00027 -0.00202 2.99621 R4 2.80585 0.00028 -0.00017 0.00319 0.00302 2.80886 R5 3.14467 -0.00063 -0.00151 0.00254 0.00103 3.14571 R6 3.03118 -0.00052 0.00020 -0.00025 -0.00005 3.03112 R7 3.01212 0.00072 0.00063 -0.00298 -0.00235 3.00977 R8 2.78112 -0.00001 -0.00012 0.00023 0.00011 2.78123 R9 3.08372 -0.00011 -0.00293 0.00738 0.00445 3.08817 R10 3.01321 0.00063 0.00051 0.00075 0.00126 3.01447 R11 3.00482 0.00006 0.00044 -0.00003 0.00041 3.00524 R12 2.80966 0.00010 0.00077 -0.00123 -0.00046 2.80920 R13 2.72712 0.00035 0.00073 -0.00290 -0.00217 2.72494 R14 1.87021 0.00085 0.00269 -0.00190 0.00079 1.87100 R15 1.86742 0.00029 0.00108 0.00115 0.00222 1.86964 R16 1.84051 0.00008 -0.00016 0.00039 0.00023 1.84074 R17 1.83740 0.00005 0.00005 -0.00005 -0.00000 1.83740 R18 2.65137 -0.00009 -0.00016 -0.00063 -0.00080 2.65057 R19 1.83320 0.00001 -0.00006 0.00019 0.00014 1.83334 R20 2.67147 -0.00020 -0.00064 -0.00056 -0.00120 2.67026 R21 1.83252 -0.00001 -0.00003 0.00004 0.00001 1.83254 R22 2.68049 -0.00003 -0.00040 -0.00040 -0.00080 2.67969 R23 2.72602 0.00030 0.00018 0.00044 0.00062 2.72663 R24 2.30165 0.00005 0.00003 0.00000 0.00003 2.30168 R25 2.74306 0.00016 0.00037 0.00075 0.00112 2.74418 R26 2.59825 -0.00004 0.00007 -0.00036 -0.00029 2.59796 R27 2.63762 0.00011 -0.00004 0.00051 0.00048 2.63810 R28 2.58793 -0.00010 -0.00002 -0.00045 -0.00046 2.58747 R29 2.60458 0.00041 -0.00003 0.00089 0.00087 2.60544 R30 1.91672 0.00011 0.00005 -0.00004 0.00002 1.91674 R31 2.70434 -0.00024 -0.00023 -0.00034 -0.00057 2.70377 R32 2.43491 -0.00008 -0.00010 -0.00050 -0.00060 2.43431 R33 2.61424 0.00001 -0.00018 -0.00015 -0.00033 2.61391 R34 2.46609 -0.00007 -0.00005 -0.00014 -0.00019 2.46590 R35 2.89324 0.00021 -0.00132 0.00208 0.00076 2.89400 R36 2.06799 -0.00001 0.00003 0.00003 0.00006 2.06805 R37 2.06724 -0.00004 0.00023 -0.00043 -0.00021 2.06703 R38 2.91554 -0.00004 0.00025 -0.00018 0.00007 2.91561 R39 2.07250 0.00000 0.00000 -0.00001 -0.00000 2.07250 R40 2.92445 -0.00001 0.00034 0.00063 0.00097 2.92542 R41 2.07000 -0.00004 -0.00007 -0.00024 -0.00031 2.06969 R42 2.90421 -0.00012 0.00015 0.00040 0.00056 2.90477 R43 2.07934 0.00005 -0.00002 0.00049 0.00048 2.07981 R44 2.07805 0.00002 -0.00001 0.00005 0.00004 2.07808 R45 2.61586 0.00006 0.00022 0.00021 0.00043 2.61629 R46 2.77060 0.00001 -0.00012 -0.00017 -0.00030 2.77030 R47 2.06020 -0.00004 0.00019 0.00055 0.00074 2.06094 R48 2.04573 0.00005 0.00002 0.00003 0.00005 2.04578 A1 1.78563 0.00015 -0.00013 0.00308 0.00294 1.78857 A2 1.77277 0.00035 0.00212 0.00160 0.00371 1.77648 A3 1.98536 0.00010 -0.00232 0.00134 -0.00097 1.98439 A4 1.84045 -0.00067 0.00109 -0.00110 -0.00002 1.84042 A5 1.96637 0.00003 -0.00082 -0.00054 -0.00135 1.96502 A6 2.08041 0.00005 0.00035 -0.00341 -0.00306 2.07735 A7 1.67372 0.00029 0.00264 -0.00142 0.00122 1.67495 A8 1.81504 0.00024 -0.00021 -0.00211 -0.00232 1.81272 A9 2.00661 -0.00030 -0.00129 -0.00095 -0.00224 2.00437 A10 1.80562 -0.00016 0.00065 0.00088 0.00153 1.80715 A11 2.03641 -0.00009 -0.00198 0.00002 -0.00197 2.03444 A12 2.07145 0.00009 0.00074 0.00271 0.00345 2.07490 A13 1.83803 0.00007 -0.00170 0.00104 -0.00066 1.83737 A14 1.76077 0.00014 0.00226 -0.00160 0.00066 1.76144 A15 1.93959 -0.00025 0.00107 -0.00546 -0.00440 1.93519 A16 1.78331 0.00003 0.00016 0.00059 0.00075 1.78406 A17 2.04450 0.00006 0.00008 0.00143 0.00150 2.04600 A18 2.06369 -0.00002 -0.00170 0.00375 0.00205 2.06574 A19 2.15973 0.00139 0.00552 -0.00556 -0.00004 2.15969 A20 2.11644 -0.00165 0.00680 -0.02961 -0.02281 2.09363 A21 2.11699 -0.00009 -0.00434 0.00342 -0.00092 2.11607 A22 1.92683 -0.00007 0.00229 -0.00280 -0.00051 1.92632 A23 1.93803 -0.00008 0.00331 -0.00545 -0.00214 1.93589 A24 1.96598 -0.00009 0.00052 -0.00226 -0.00174 1.96424 A25 1.95176 0.00003 0.00067 -0.00075 -0.00007 1.95169 A26 1.88459 0.00002 0.00017 0.00007 0.00024 1.88483 A27 1.89559 -0.00000 0.00039 -0.00010 0.00029 1.89588 A28 1.92168 -0.00004 0.00053 0.00008 0.00062 1.92230 A29 2.26690 0.00019 0.00032 0.00104 0.00134 2.26825 A30 2.18410 -0.00022 -0.00021 -0.00038 -0.00061 2.18349 A31 1.82793 0.00003 0.00001 -0.00006 -0.00006 1.82787 A32 2.01599 -0.00011 0.00015 -0.00039 -0.00026 2.01573 A33 2.12914 0.00015 0.00149 0.00043 0.00187 2.13100 A34 2.13007 -0.00002 -0.00025 0.00016 -0.00014 2.12994 A35 2.12100 0.00007 0.00004 0.00069 0.00073 2.12174 A36 1.83586 0.00001 -0.00003 0.00010 0.00008 1.83593 A37 1.91602 -0.00001 -0.00215 0.00826 0.00611 1.92213 A38 1.93487 -0.00027 -0.00141 0.00208 0.00067 1.93554 A39 1.84691 0.00016 0.00232 -0.00704 -0.00472 1.84218 A40 1.91117 0.00016 0.00078 -0.00099 -0.00020 1.91096 A41 1.95251 0.00001 -0.00006 -0.00041 -0.00047 1.95204 A42 1.90185 -0.00005 0.00052 -0.00206 -0.00154 1.90032 A43 1.89596 0.00033 0.00072 0.00004 0.00076 1.89672 A44 1.82664 0.00011 0.00091 -0.00020 0.00071 1.82735 A45 1.94533 -0.00018 -0.00029 0.00036 0.00007 1.94540 A46 2.00730 -0.00050 -0.00112 0.00034 -0.00078 2.00652 A47 1.88774 0.00007 0.00013 -0.00098 -0.00086 1.88689 A48 1.90142 0.00016 -0.00035 0.00050 0.00015 1.90157 A49 1.92130 -0.00011 -0.00003 0.00092 0.00089 1.92219 A50 1.85193 -0.00012 -0.00013 -0.00024 -0.00037 1.85156 A51 1.87313 0.00015 -0.00004 -0.00083 -0.00088 1.87225 A52 1.95868 0.00035 -0.00012 -0.00104 -0.00116 1.95752 A53 1.91260 -0.00016 0.00035 0.00045 0.00081 1.91341 A54 1.94348 -0.00011 -0.00005 0.00074 0.00069 1.94417 A55 2.00237 0.00004 -0.00031 0.00172 0.00141 2.00378 A56 1.96815 -0.00001 0.00034 -0.00055 -0.00021 1.96794 A57 1.94888 0.00000 -0.00019 -0.00003 -0.00022 1.94866 A58 1.75262 -0.00001 0.00074 -0.00018 0.00057 1.75319 A59 1.88509 -0.00001 -0.00005 -0.00057 -0.00063 1.88446 A60 1.89453 -0.00001 -0.00048 -0.00050 -0.00098 1.89355 A61 1.95654 -0.00008 -0.00017 0.00057 0.00040 1.95694 A62 1.87617 -0.00003 0.00033 0.00021 0.00054 1.87671 A63 1.94915 0.00004 0.00018 -0.00012 0.00006 1.94921 A64 1.75743 0.00015 -0.00003 -0.00002 -0.00005 1.75738 A65 1.96160 -0.00002 -0.00027 -0.00022 -0.00049 1.96111 A66 1.95296 -0.00006 -0.00003 -0.00041 -0.00044 1.95252 A67 2.27633 0.00005 0.00047 -0.00055 -0.00009 2.27624 A68 1.86846 -0.00004 -0.00015 0.00011 -0.00004 1.86842 A69 2.13802 -0.00001 -0.00035 0.00044 0.00011 2.13813 A70 2.11001 0.00005 0.00009 -0.00005 0.00004 2.11005 A71 2.18649 -0.00003 0.00003 0.00031 0.00034 2.18683 A72 1.98667 -0.00002 -0.00011 -0.00026 -0.00038 1.98629 A73 1.91610 0.00003 0.00009 -0.00005 0.00004 1.91614 A74 2.27032 -0.00010 -0.00027 0.00009 -0.00018 2.27014 A75 2.09656 0.00007 0.00026 -0.00012 0.00015 2.09671 A76 2.20717 -0.00000 0.00009 -0.00035 -0.00024 2.20693 A77 1.98456 -0.00006 0.00000 -0.00032 -0.00033 1.98424 A78 2.09145 0.00006 -0.00010 0.00067 0.00057 2.09202 A79 1.97641 -0.00002 0.00008 -0.00010 -0.00001 1.97639 A80 2.10375 -0.00004 -0.00021 -0.00022 -0.00043 2.10332 A81 2.20289 0.00006 0.00014 0.00030 0.00043 2.20332 D1 -2.01369 -0.00016 -0.00628 0.04332 0.03704 -1.97665 D2 2.36980 0.00041 -0.00802 0.04311 0.03508 2.40488 D3 0.11208 0.00002 -0.00857 0.04538 0.03681 0.14889 D4 -2.80210 0.00002 0.04367 -0.09333 -0.04966 -2.85176 D5 -0.95446 0.00024 0.04625 -0.09087 -0.04462 -0.99908 D6 1.34236 -0.00021 0.04697 -0.09662 -0.04965 1.29272 D7 2.69351 -0.00020 -0.01516 0.01334 -0.00182 2.69170 D8 0.83646 -0.00028 -0.01607 0.00979 -0.00628 0.83018 D9 -1.39347 0.00026 -0.01621 0.01421 -0.00200 -1.39547 D10 -2.57558 0.00037 0.02553 -0.04433 -0.01880 -2.59437 D11 -0.73470 0.00033 0.02694 -0.04419 -0.01726 -0.75196 D12 1.55923 0.00043 0.02678 -0.04306 -0.01628 1.54296 D13 -2.83466 0.00057 -0.00459 0.03010 0.02551 -2.80915 D14 1.59947 0.00028 -0.00522 0.03254 0.02732 1.62679 D15 -0.70897 0.00036 -0.00527 0.02803 0.02277 -0.68620 D16 0.90204 -0.00005 -0.02352 0.01937 -0.00415 0.89789 D17 2.64214 0.00028 -0.02057 0.01751 -0.00306 2.63908 D18 -1.35326 0.00008 -0.02213 0.02052 -0.00160 -1.35486 D19 -1.79946 0.00020 -0.04781 0.11548 0.06767 -1.73178 D20 2.63399 0.00010 -0.04828 0.11511 0.06682 2.70082 D21 0.43103 0.00016 -0.04822 0.11447 0.06626 0.49729 D22 1.39402 -0.00054 -0.01899 -0.01782 -0.03681 1.35721 D23 -3.05600 -0.00035 -0.01700 -0.01904 -0.03603 -3.09203 D24 -0.77158 -0.00031 -0.01907 -0.01246 -0.03153 -0.80311 D25 -2.46807 0.00031 -0.02488 0.04464 0.01976 -2.44831 D26 1.92219 0.00019 -0.02379 0.04384 0.02006 1.94225 D27 -0.35045 0.00009 -0.02279 0.03863 0.01583 -0.33462 D28 2.04558 -0.00026 0.04483 -0.13669 -0.09186 1.95373 D29 -0.06819 -0.00028 0.04616 -0.14228 -0.09611 -0.16430 D30 -2.12772 -0.00017 0.04493 -0.13682 -0.09189 -2.21960 D31 1.45403 -0.00003 0.00193 -0.01686 -0.01493 1.43910 D32 -2.83682 -0.00003 0.00292 -0.01632 -0.01339 -2.85021 D33 -0.69808 -0.00005 0.00240 -0.01740 -0.01500 -0.71308 D34 -1.26182 0.00006 -0.00155 0.00471 0.00316 -1.25866 D35 3.10578 -0.00006 -0.00161 0.00434 0.00273 3.10851 D36 0.95730 0.00001 -0.00190 0.00478 0.00288 0.96018 D37 -2.54561 0.00044 0.00563 -0.00260 0.00303 -2.54258 D38 -0.39323 0.00009 0.00522 -0.00229 0.00293 -0.39030 D39 1.65936 0.00025 0.00519 -0.00164 0.00356 1.66292 D40 2.05687 0.00026 -0.00470 0.00130 -0.00340 2.05347 D41 -0.06635 -0.00003 -0.00446 0.00218 -0.00228 -0.06863 D42 -2.14588 0.00009 -0.00431 0.00187 -0.00245 -2.14832 D43 0.38021 0.00012 -0.00296 -0.00585 -0.00881 0.37140 D44 -1.65955 0.00006 -0.00392 -0.00583 -0.00976 -1.66931 D45 2.49421 0.00014 -0.00281 -0.00596 -0.00878 2.48543 D46 -2.87587 0.00006 -0.00148 0.00217 0.00069 -2.87518 D47 1.36756 0.00001 -0.00244 0.00218 -0.00026 1.36730 D48 -0.76187 0.00009 -0.00133 0.00205 0.00072 -0.76114 D49 -0.12812 0.00001 0.00084 0.00713 0.00798 -0.12015 D50 3.04294 -0.00006 0.00166 0.00724 0.00890 3.05184 D51 3.11021 0.00007 -0.00040 0.00039 -0.00001 3.11021 D52 -0.00191 0.00000 0.00042 0.00050 0.00092 -0.00099 D53 -3.04604 0.00002 -0.00147 -0.00678 -0.00824 -3.05428 D54 0.11199 0.00003 -0.00187 -0.00541 -0.00728 0.10471 D55 0.00479 -0.00001 -0.00027 -0.00036 -0.00062 0.00417 D56 -3.12036 0.00000 -0.00067 0.00101 0.00034 -3.12002 D57 -3.07872 -0.00013 -0.00393 0.00294 -0.00099 -3.07971 D58 0.02947 -0.00006 -0.00485 0.00281 -0.00205 0.02742 D59 -0.07006 0.00000 0.00711 0.00466 0.01178 -0.05827 D60 3.03813 0.00008 0.00619 0.00453 0.01073 3.04886 D61 -0.04507 0.00009 0.00396 0.00008 0.00404 -0.04103 D62 3.09669 0.00006 0.00299 -0.00060 0.00239 3.09908 D63 -3.05365 -0.00006 -0.00724 -0.00166 -0.00889 -3.06255 D64 0.08811 -0.00009 -0.00822 -0.00234 -0.01055 0.07756 D65 -3.13016 0.00007 0.00142 -0.00020 0.00122 -3.12894 D66 0.01612 0.00000 0.00148 0.00043 0.00191 0.01803 D67 0.02168 -0.00006 -0.00243 -0.00166 -0.00408 0.01760 D68 -3.12009 -0.00003 -0.00139 -0.00095 -0.00234 -3.12243 D69 0.00408 -0.00001 0.00029 0.00027 0.00056 0.00464 D70 -3.11535 -0.00008 -0.00438 0.00438 -0.00001 -3.11535 D71 -0.00549 0.00001 -0.00001 0.00006 0.00005 -0.00544 D72 3.11855 -0.00000 0.00042 -0.00141 -0.00099 3.11756 D73 0.68514 0.00028 0.01425 -0.02005 -0.00581 0.67933 D74 2.74352 0.00028 0.01399 -0.02041 -0.00641 2.73710 D75 -1.37105 0.00026 0.01410 -0.01985 -0.00575 -1.37680 D76 2.81312 0.00004 0.01163 -0.01280 -0.00117 2.81195 D77 -1.41169 0.00004 0.01138 -0.01316 -0.00178 -1.41346 D78 0.75693 0.00002 0.01149 -0.01260 -0.00111 0.75582 D79 -1.35975 0.00009 0.01278 -0.01633 -0.00355 -1.36330 D80 0.69863 0.00008 0.01253 -0.01669 -0.00416 0.69447 D81 2.86725 0.00007 0.01264 -0.01613 -0.00349 2.86375 D82 2.80331 -0.00010 -0.00304 0.00151 -0.00152 2.80179 D83 0.68818 -0.00010 -0.00378 0.00144 -0.00234 0.68584 D84 -1.29399 -0.00008 -0.00355 0.00226 -0.00129 -1.29528 D85 -1.40111 0.00010 -0.00215 0.00162 -0.00053 -1.40163 D86 2.76695 0.00010 -0.00289 0.00154 -0.00135 2.76560 D87 0.78478 0.00012 -0.00266 0.00237 -0.00030 0.78448 D88 0.72092 -0.00003 -0.00302 0.00095 -0.00206 0.71885 D89 -1.39422 -0.00003 -0.00376 0.00088 -0.00289 -1.39710 D90 2.90680 -0.00001 -0.00353 0.00170 -0.00183 2.90497 D91 -1.49686 -0.00004 0.00148 -0.00170 -0.00022 -1.49708 D92 0.49301 -0.00002 0.00177 -0.00125 0.00052 0.49353 D93 2.57390 -0.00001 0.00159 -0.00183 -0.00024 2.57366 D94 2.68722 -0.00003 0.00166 -0.00208 -0.00041 2.68681 D95 -1.60610 -0.00001 0.00196 -0.00162 0.00034 -1.60577 D96 0.47479 0.00000 0.00178 -0.00220 -0.00043 0.47437 D97 0.53585 0.00001 0.00133 -0.00246 -0.00113 0.53472 D98 2.52571 0.00002 0.00162 -0.00200 -0.00038 2.52533 D99 -1.67658 0.00003 0.00144 -0.00259 -0.00114 -1.67772 D100 -0.78667 -0.00002 0.00089 -0.00108 -0.00019 -0.78686 D101 -2.83658 0.00002 0.00096 -0.00178 -0.00082 -2.83740 D102 1.35947 -0.00002 0.00131 -0.00134 -0.00003 1.35945 D103 1.35267 0.00002 0.00114 0.00060 0.00174 1.35441 D104 -0.69724 0.00005 0.00122 -0.00011 0.00111 -0.69613 D105 -2.78437 0.00002 0.00157 0.00034 0.00190 -2.78247 D106 -2.95557 -0.00000 0.00125 -0.00029 0.00096 -2.95461 D107 1.27770 0.00003 0.00133 -0.00100 0.00033 1.27803 D108 -0.80943 -0.00001 0.00167 -0.00055 0.00112 -0.80831 D109 -0.00125 0.00000 -0.00045 -0.00050 -0.00095 -0.00220 D110 3.12074 0.00006 0.00367 -0.00412 -0.00045 3.12028 D111 -3.11624 -0.00006 0.00027 -0.00038 -0.00011 -3.11635 D112 0.00574 0.00000 0.00439 -0.00401 0.00039 0.00613 D113 -0.04776 0.00003 0.00270 -0.00155 0.00115 -0.04662 D114 3.11794 -0.00005 -0.00238 0.00292 0.00054 3.11848 D115 3.08890 0.00010 0.00263 -0.00221 0.00042 3.08932 D116 -0.02858 0.00002 -0.00244 0.00225 -0.00019 -0.02877 Item Value Threshold Converged? Maximum Force 0.001654 0.002500 YES RMS Force 0.000248 0.001667 YES Maximum Displacement 0.255935 0.010000 NO RMS Displacement 0.045977 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880493 0.000000 3 P 2.830495 5.385318 0.000000 4 O 1.601481 1.664636 4.063956 0.000000 5 O 1.634905 3.807818 1.634191 2.523696 0.000000 6 O 3.917965 1.604002 6.484840 2.428787 4.906550 7 O 1.585528 3.953461 3.202226 2.473023 2.562767 8 O 3.126520 1.592702 5.812862 2.564772 4.444372 9 O 3.648929 5.900404 1.595191 4.918472 2.566837 10 O 4.002320 6.195379 1.590303 4.852540 2.486876 11 O 9.254934 7.045741 11.531794 7.700242 9.994086 12 O 8.464635 6.012463 10.495566 6.869202 8.905840 13 O 5.891438 4.020207 7.971294 4.321142 6.445821 14 O 1.486386 3.130220 3.457268 2.586014 2.597883 15 O 3.677339 1.471763 5.652054 2.644922 4.087036 16 O 3.059381 5.911813 1.486563 4.463762 2.571379 17 O 8.267916 8.290407 9.953663 7.582048 9.133357 18 N 7.208789 5.852602 9.243090 5.813395 7.885320 19 N 5.096486 4.349630 7.289242 3.937374 6.021260 20 N 6.000509 6.168957 7.863812 5.381042 6.978202 21 N 8.575382 7.712207 10.449101 7.403557 9.291891 22 C 5.302910 2.655435 7.814651 3.807254 6.203651 23 C 7.166420 5.352083 9.239585 5.630995 7.760433 24 C 6.073468 3.642401 8.293864 4.479005 6.684110 25 C 7.864043 5.654523 10.179266 6.308027 8.630151 26 C 7.571493 5.052343 9.840141 5.984943 8.230794 27 C 6.406385 5.465906 8.473508 5.177238 7.211479 28 C 7.246231 7.107250 9.066478 6.452394 8.129805 29 C 7.367407 6.732488 9.294293 6.299084 8.174658 30 C 4.931018 4.887321 7.006738 4.159032 5.957145 31 C 8.455101 7.236988 10.384575 7.123837 9.104395 32 H 2.141738 4.825434 2.724416 3.321910 2.639559 33 H 2.684107 2.154249 5.206657 2.664975 4.001080 34 H 4.654609 6.996025 2.150373 5.557799 3.275889 35 H 3.572570 5.811963 2.164451 4.959392 2.906742 36 H 9.539187 7.482306 11.854666 8.033488 10.357906 37 H 8.523019 5.976987 10.482188 6.957786 8.885538 38 H 4.476478 3.404534 6.769829 3.142941 5.377743 39 H 5.553431 2.694043 8.015775 4.163649 6.400476 40 H 5.845508 3.365667 8.496274 4.435201 6.927177 41 H 7.856154 6.092548 9.717549 6.321249 8.266066 42 H 6.034119 3.628940 8.015176 4.473194 6.408251 43 H 7.552421 5.387522 10.033251 6.066490 8.502174 44 H 7.911885 5.216577 10.310952 6.374673 8.684458 45 H 4.004764 4.344495 6.145353 3.463958 5.148262 46 H 9.324912 7.937664 11.213025 7.931782 9.900802 6 7 8 9 10 6 O 0.000000 7 O 4.508278 0.000000 8 O 2.511163 4.075012 0.000000 9 O 7.241933 4.406916 6.164396 0.000000 10 O 7.162491 4.294625 6.930848 2.479428 0.000000 11 O 5.541302 9.424329 7.809841 12.486236 11.791004 12 O 4.887589 9.036736 7.084285 11.232397 10.617382 13 O 2.680793 6.169039 5.188981 8.955764 8.188834 14 O 4.432184 2.647649 2.727272 3.680869 4.860182 15 O 2.617322 5.007182 2.639561 5.903312 6.259655 16 O 6.848642 2.731687 6.089674 2.631419 2.642865 17 O 7.129273 7.181557 8.615471 11.409260 10.324687 18 N 4.364046 6.988260 6.736828 10.451753 9.441189 19 N 3.106344 4.663151 4.975401 8.527252 7.764432 20 N 5.196366 4.955368 6.432379 9.251902 8.404622 21 N 6.265892 7.971031 8.407657 11.811847 10.625410 22 C 1.441978 5.949636 3.399405 8.480592 8.412841 23 C 3.889634 7.265827 6.380120 10.297751 9.410057 24 C 2.438146 6.652929 4.740460 9.058897 8.619987 25 C 4.142117 8.083727 6.449713 11.112516 10.499566 26 C 3.778599 8.089048 5.951991 10.595633 10.150275 27 C 4.064335 5.963796 6.178817 9.748804 8.796837 28 C 5.924839 6.284857 7.498991 10.484435 9.461220 29 C 5.374053 6.677897 7.327854 10.660290 9.589599 30 C 3.936238 4.105172 5.232591 8.322181 7.598046 31 C 5.742937 8.085477 8.072366 11.664475 10.510762 32 H 5.475406 0.990091 4.910081 3.987062 3.858966 33 H 3.346843 3.741201 0.989373 5.421884 6.453107 34 H 7.873566 4.655910 7.690635 3.083545 0.972311 35 H 7.215205 4.371547 5.825382 0.974076 3.366354 36 H 5.916382 9.560063 8.143805 12.879064 12.153133 37 H 5.063094 9.251635 7.068286 11.096229 10.591838 38 H 2.153609 4.343607 4.192470 7.905231 7.263151 39 H 2.098269 6.431602 3.301780 8.484376 8.654681 40 H 2.030117 6.305793 3.706995 9.207536 9.189587 41 H 4.744796 7.990713 7.253436 10.778575 9.720430 42 H 2.845653 6.796883 4.926337 8.680745 8.219832 43 H 3.821333 7.693934 5.941387 10.965046 10.507504 44 H 4.041480 8.512818 5.885818 10.958374 10.742142 45 H 3.714585 3.108303 4.532567 7.413750 6.892382 46 H 6.436046 9.045861 8.842447 12.462505 11.258730 11 12 13 14 15 11 O 0.000000 12 O 2.702497 0.000000 13 O 3.605745 3.085266 0.000000 14 O 9.956766 9.111342 6.791142 0.000000 15 O 7.415410 5.855368 4.451424 3.807447 0.000000 16 O 11.856473 11.137925 8.394308 3.652248 6.492316 17 O 7.275755 8.867587 6.433069 9.292585 9.515126 18 N 3.212615 4.299345 2.332001 8.221587 6.594988 19 N 5.176175 5.744027 2.834119 6.093786 5.484695 20 N 6.951933 7.991815 5.167095 6.987774 7.465590 21 N 4.597393 6.331937 4.559369 9.651448 8.630393 22 C 4.538924 3.758326 2.438924 5.684989 3.130843 23 C 2.482703 2.875565 1.418029 8.083356 5.825826 24 C 3.652871 2.457822 1.442872 6.708337 3.795694 25 C 1.402623 2.380703 2.345545 8.556475 6.087110 26 C 2.449077 1.413043 2.390867 8.139136 5.154397 27 C 4.367170 5.385928 2.838373 7.435906 6.452475 28 C 6.426510 7.820395 5.269871 8.279937 8.311761 29 C 5.058785 6.492173 4.170383 8.425624 7.785372 30 C 6.423907 7.117260 4.185647 5.918669 6.178232 31 C 3.463032 5.090654 3.661697 9.507899 7.987702 32 H 10.358627 9.943500 7.063463 3.026450 5.762382 33 H 8.759543 7.978525 5.989603 1.895373 3.010525 34 H 12.372112 11.317736 8.792555 5.547468 7.156073 35 H 12.614441 11.429978 9.161801 3.235418 5.898488 36 H 0.970162 3.656525 4.063823 10.260972 8.005922 37 H 3.613856 0.969737 3.620574 9.081688 5.593870 38 H 5.117885 5.230613 2.249527 5.436323 4.482639 39 H 5.183634 4.019703 3.357332 5.706394 2.770138 40 H 4.210665 4.065257 2.868607 6.155142 4.069164 41 H 2.626260 2.687352 2.086070 8.841820 6.378002 42 H 4.429502 2.570097 2.054216 6.672418 3.374982 43 H 2.077906 3.318602 2.687717 8.148685 6.032745 44 H 2.890900 2.086658 3.306456 8.292074 5.288234 45 H 7.156615 7.575779 4.601306 4.934247 5.705147 46 H 3.147247 4.877457 4.111664 10.372215 8.551538 16 17 18 19 20 16 O 0.000000 17 O 9.380373 0.000000 18 N 9.361644 4.605241 0.000000 19 N 7.199900 4.075242 2.491139 0.000000 20 N 7.330498 2.306584 4.099162 2.381305 0.000000 21 N 10.303546 3.061199 2.255922 3.568311 3.769533 22 C 8.261160 7.666974 4.243304 3.772026 6.006865 23 C 9.568913 6.027657 1.452158 3.198614 5.258268 24 C 8.842951 7.630617 3.531188 3.873924 6.244633 25 C 10.512331 6.785899 2.525968 4.046009 6.060127 26 C 10.360979 8.045106 3.694251 4.753190 7.005932 27 C 8.413824 3.606773 1.374779 1.369228 2.741022 28 C 8.609294 1.217997 3.610460 2.858455 1.430771 29 C 9.065504 2.386635 2.218808 2.414326 2.426823 30 C 6.643336 3.470881 3.659199 1.378741 1.288180 31 C 10.420516 4.271778 1.396024 3.546025 4.500656 32 H 1.889194 7.700117 7.827633 5.520118 5.562864 33 H 5.452592 9.087287 7.516846 5.594229 6.834598 34 H 2.712863 10.386039 9.864496 8.167534 8.569052 35 H 2.814390 11.526092 10.659859 8.629318 9.311521 36 H 12.065438 6.692437 3.107018 5.106034 6.607612 37 H 11.229722 9.696143 5.147087 6.363664 8.679139 38 H 6.851058 5.086510 2.806363 1.014296 3.283737 39 H 8.576832 8.738997 5.287518 4.828658 7.023837 40 H 8.788285 7.269478 4.112312 3.675622 5.732156 41 H 10.135322 6.602685 2.074053 4.083835 6.036352 42 H 8.734198 8.442648 4.319031 4.609481 6.986639 43 H 10.247406 6.348865 2.665533 3.651236 5.529170 44 H 10.824963 8.669062 4.550053 5.381764 7.576796 45 H 5.719175 4.364732 4.542646 2.073297 2.061050 46 H 11.332682 5.192263 2.157654 4.539427 5.579205 21 22 23 24 25 21 N 0.000000 22 C 6.312677 0.000000 23 C 3.636975 3.414646 0.000000 24 C 5.768442 1.531437 2.345552 0.000000 25 C 4.406963 3.202335 1.542875 2.375322 0.000000 26 C 5.795639 2.555403 2.367197 1.548063 1.537138 27 C 2.264213 4.342500 2.561877 4.054023 3.503550 28 C 2.583222 6.478449 4.980445 6.456039 5.784065 29 C 1.383223 5.674690 3.645308 5.396276 4.491984 30 C 4.073398 4.841240 4.549587 5.166670 5.349945 31 C 1.304898 5.572915 2.527704 4.806592 3.325802 32 H 8.692941 6.917315 8.151141 7.583067 9.028071 33 H 9.110459 4.343945 7.223577 5.617814 7.387336 34 H 10.876444 9.156947 9.948215 9.333913 11.104277 35 H 12.023426 8.452635 10.510811 9.183622 11.222221 36 H 4.048335 5.036705 2.827425 4.309698 1.936298 37 H 7.243024 3.903521 3.699198 2.721825 3.234602 38 H 4.354938 2.932781 3.035133 3.116136 3.835428 39 H 7.384429 1.094365 4.335530 2.158998 3.955410 40 H 5.990519 1.093824 3.479001 2.188218 2.953109 41 H 3.957720 4.235671 1.096718 2.914719 2.163878 42 H 6.572002 2.161432 3.078539 1.095232 3.289429 43 H 4.340891 2.960206 2.153977 2.685272 1.100589 44 H 6.552474 2.636633 3.346768 2.213867 2.198057 45 H 5.156584 4.849515 5.228370 5.405213 5.972751 46 H 2.131906 6.080074 2.794631 5.125247 3.408268 26 27 28 29 30 26 C 0.000000 27 C 4.556963 0.000000 28 C 6.958111 2.470552 0.000000 29 C 5.736187 1.384479 1.465982 0.000000 30 C 6.086856 2.323946 2.374066 2.707924 0.000000 31 C 4.686418 2.194275 3.576541 2.135886 4.443183 32 H 9.036384 6.778568 6.896855 7.398431 4.858611 33 H 6.889395 6.868983 8.007216 7.965415 5.674332 34 H 10.852380 9.161551 9.609474 9.839302 7.884957 35 H 10.700920 9.908094 10.601564 10.825095 8.372893 36 H 3.262187 4.161384 5.948633 4.619067 6.241020 37 H 1.952530 6.153932 8.613173 7.327070 7.721746 38 H 4.220877 2.092725 3.870158 3.336694 2.100800 39 H 2.967981 5.436500 7.552208 6.767827 5.831774 40 H 2.685386 4.146888 6.133016 5.365086 4.675710 41 H 2.749943 3.331489 5.633002 4.237565 5.401404 42 H 2.198388 4.861181 7.257551 6.212997 5.861184 43 H 2.155755 3.262489 5.348735 4.214572 4.834378 44 H 1.099675 5.292918 7.593893 6.446940 6.640776 45 H 6.495696 3.283476 3.368042 3.796854 1.090601 46 H 4.737712 3.222618 4.604971 3.193532 5.507555 31 32 33 34 35 31 C 0.000000 32 H 8.872083 0.000000 33 H 8.844350 4.446011 0.000000 34 H 10.854589 4.072271 7.203465 0.000000 35 H 11.898728 3.980271 4.988119 3.927414 0.000000 36 H 3.063335 10.484777 9.084520 12.685463 12.987841 37 H 6.014419 10.144619 7.931347 11.342867 11.290537 38 H 4.078351 5.261092 4.850904 7.766834 8.005024 39 H 6.599579 7.371317 4.219080 9.466641 8.405887 40 H 5.337543 7.294099 4.688248 9.890977 9.112330 41 H 2.721336 8.831588 8.072012 10.242056 11.071540 42 H 5.572418 7.673449 5.714332 8.979439 8.869407 43 H 3.507868 8.658038 6.889959 11.103433 10.991012 44 H 5.509147 9.480939 6.850902 11.484720 10.978342 45 H 5.456009 3.883505 4.836611 7.200583 7.402082 46 H 1.082581 9.837598 9.650885 11.620575 12.727810 36 37 38 39 40 36 H 0.000000 37 H 4.575059 0.000000 38 H 5.229889 5.735415 0.000000 39 H 5.772017 3.911044 3.952042 0.000000 40 H 4.556494 4.359753 3.050971 1.780108 0.000000 41 H 3.079699 3.519873 3.929885 5.045078 4.433171 42 H 5.180767 2.501642 3.763871 2.389045 3.070611 43 H 2.217010 4.063404 3.516565 3.775737 2.367804 44 H 3.641834 2.311846 4.828241 2.748060 2.558549 45 H 7.057553 8.075607 2.360130 5.724821 4.775324 46 H 2.765718 5.825495 4.959575 7.036246 5.874586 41 42 43 44 45 41 H 0.000000 42 H 3.351241 0.000000 43 H 3.048724 3.747814 0.000000 44 H 3.812119 2.809497 2.435252 0.000000 45 H 6.102519 6.000229 5.422999 6.971227 0.000000 46 H 2.626851 5.819252 3.827996 5.570285 6.501636 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.233447 0.021030 -0.595760 2 15 0 1.130212 -1.926641 -0.878996 3 15 0 5.433581 0.661994 1.065649 4 8 0 1.773989 -0.532195 -0.237057 5 8 0 4.030699 -0.140104 0.822457 6 8 0 -0.395647 -1.432721 -0.854097 7 8 0 2.961079 1.575058 -0.752949 8 8 0 1.521056 -1.852612 -2.421222 9 8 0 6.583269 -0.407902 0.786049 10 8 0 5.449758 0.766553 2.652428 11 8 0 -5.824155 -1.692405 0.227518 12 8 0 -4.199144 -3.490010 1.423949 13 8 0 -2.346577 -1.069153 0.948218 14 8 0 3.893290 -0.711596 -1.708060 15 8 0 1.437342 -3.153248 -0.125874 16 8 0 5.468443 1.920204 0.274724 17 8 0 -3.311851 5.071232 -0.709579 18 7 0 -3.804893 0.743286 0.785090 19 7 0 -1.680540 1.352721 -0.364469 20 7 0 -1.537788 3.633362 -1.034478 21 7 0 -4.793100 2.767218 0.657300 22 6 0 -1.487141 -2.372304 -0.925687 23 6 0 -3.707622 -0.682551 1.042563 24 6 0 -2.245222 -2.401864 0.404629 25 6 0 -4.440972 -1.579749 0.023888 26 6 0 -3.698413 -2.908588 0.237396 27 6 0 -2.937336 1.583030 0.127677 28 6 0 -2.854885 3.950356 -0.574179 29 6 0 -3.549335 2.822746 0.054581 30 6 0 -1.046932 2.448856 -0.910322 31 6 0 -4.913935 1.538426 1.079471 32 1 0 3.786322 2.089995 -0.568302 33 1 0 2.489203 -1.681812 -2.532475 34 1 0 5.777099 1.630875 2.954397 35 1 0 6.732805 -0.555423 -0.165108 36 1 0 -6.249981 -0.917694 -0.172119 37 1 0 -3.762144 -4.345238 1.558134 38 1 0 -1.206591 0.464910 -0.238143 39 1 0 -1.122536 -3.377056 -1.160571 40 1 0 -2.120088 -2.024432 -1.747157 41 1 0 -4.111431 -0.876547 2.043610 42 1 0 -1.691867 -3.007733 1.130063 43 1 0 -4.208102 -1.207995 -0.985501 44 1 0 -3.809807 -3.583094 -0.623951 45 1 0 -0.032985 2.242337 -1.254811 46 1 0 -5.755917 1.128074 1.622296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1805419 0.0676419 0.0550105 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4092.5448677932 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50211131 A.U. after 12 cycles Convg = 0.8003D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001572960 RMS 0.000282867 Step number 48 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.46D-01 DXMaxT set to 7.99D-01 Eigenvalues --- -0.00013 0.00202 0.00335 0.00403 0.00615 Eigenvalues --- 0.00941 0.01027 0.01215 0.01311 0.01393 Eigenvalues --- 0.01761 0.01895 0.02204 0.02300 0.02392 Eigenvalues --- 0.02444 0.02680 0.02851 0.02910 0.03250 Eigenvalues --- 0.03307 0.03671 0.04267 0.04382 0.04505 Eigenvalues --- 0.04690 0.05003 0.05307 0.05326 0.05511 Eigenvalues --- 0.05579 0.05616 0.05772 0.05926 0.06065 Eigenvalues --- 0.06480 0.06982 0.07250 0.07577 0.08141 Eigenvalues --- 0.09069 0.09727 0.11789 0.12606 0.13112 Eigenvalues --- 0.13584 0.13769 0.14256 0.14652 0.14893 Eigenvalues --- 0.15360 0.15539 0.15563 0.15926 0.15948 Eigenvalues --- 0.15997 0.16011 0.16036 0.16076 0.16422 Eigenvalues --- 0.16594 0.17143 0.17397 0.17926 0.18597 Eigenvalues --- 0.19958 0.20264 0.20667 0.21554 0.21835 Eigenvalues --- 0.21978 0.22597 0.22676 0.23623 0.23813 Eigenvalues --- 0.24454 0.24937 0.24987 0.25026 0.25251 Eigenvalues --- 0.25706 0.27058 0.27398 0.27649 0.29275 Eigenvalues --- 0.32722 0.33911 0.34046 0.34248 0.34264 Eigenvalues --- 0.34332 0.34409 0.35637 0.38124 0.39482 Eigenvalues --- 0.39884 0.41368 0.41658 0.42867 0.44249 Eigenvalues --- 0.45988 0.47018 0.49592 0.51053 0.51095 Eigenvalues --- 0.51498 0.53204 0.54371 0.55265 0.56525 Eigenvalues --- 0.56875 0.58604 0.60159 0.61323 0.64112 Eigenvalues --- 0.66731 0.69604 0.76190 0.77063 0.78691 Eigenvalues --- 0.82045 0.86411 0.93654 0.93862 0.95414 Eigenvalues --- 0.95593 0.97771 0.98971 0.99862 1.00275 Eigenvalues --- 1.02257 1.792581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000134 Eigenvector: 1 R1 0.00936 R2 -0.00416 R3 0.00840 R4 -0.01014 R5 -0.00579 R6 0.00392 R7 0.00431 R8 -0.00027 R9 -0.01458 R10 -0.00340 R11 0.00030 R12 -0.00092 R13 0.00392 R14 -0.00593 R15 -0.00720 R16 -0.00127 R17 0.00013 R18 0.00279 R19 -0.00035 R20 0.00485 R21 0.00006 R22 0.00298 R23 0.00024 R24 -0.00016 R25 -0.00251 R26 -0.00041 R27 -0.00077 R28 0.00154 R29 -0.00031 R30 0.00009 R31 0.00131 R32 0.00100 R33 0.00125 R34 0.00043 R35 -0.00129 R36 0.00020 R37 0.00160 R38 -0.00163 R39 -0.00015 R40 -0.00342 R41 0.00120 R42 -0.00215 R43 -0.00146 R44 -0.00035 R45 -0.00123 R46 0.00105 R47 -0.00233 R48 -0.00006 A1 -0.01843 A2 -0.00817 A3 0.00799 A4 -0.00289 A5 0.00850 A6 0.00755 A7 -0.00479 A8 0.01179 A9 0.00390 A10 -0.00526 A11 0.00525 A12 -0.00968 A13 0.00339 A14 -0.00824 A15 0.01798 A16 -0.00255 A17 -0.00974 A18 -0.00117 A19 0.00676 A20 0.08711 A21 0.00989 A22 0.00715 A23 -0.00216 A24 0.01002 A25 0.00002 A26 -0.00052 A27 -0.00302 A28 -0.00238 A29 -0.00383 A30 0.00046 A31 0.00086 A32 -0.00133 A33 -0.00791 A34 0.00237 A35 -0.00078 A36 -0.00012 A37 -0.01660 A38 -0.00737 A39 0.02200 A40 -0.00368 A41 0.00066 A42 0.00581 A43 -0.00315 A44 -0.00240 A45 0.00010 A46 0.00339 A47 -0.00063 A48 0.00264 A49 0.00372 A50 -0.00042 A51 0.00007 A52 0.00308 A53 -0.00224 A54 -0.00414 A55 -0.00280 A56 0.00031 A57 0.00163 A58 -0.00299 A59 0.00121 A60 0.00252 A61 -0.00167 A62 -0.00197 A63 -0.00114 A64 0.00137 A65 0.00276 A66 0.00070 A67 -0.00144 A68 -0.00003 A69 0.00156 A70 0.00020 A71 -0.00075 A72 0.00055 A73 -0.00007 A74 0.00071 A75 -0.00094 A76 0.00061 A77 0.00066 A78 -0.00127 A79 -0.00064 A80 0.00146 A81 -0.00087 D1 -0.15454 D2 -0.14349 D3 -0.15200 D4 0.18817 D5 0.17194 D6 0.18574 D7 0.01067 D8 0.03431 D9 0.01936 D10 0.05783 D11 0.05305 D12 0.05295 D13 -0.11541 D14 -0.12544 D15 -0.11161 D16 0.03856 D17 0.03528 D18 0.02988 D19 -0.26160 D20 -0.25702 D21 -0.25989 D22 0.16188 D23 0.15313 D24 0.14215 D25 -0.07625 D26 -0.07673 D27 -0.06035 D28 0.37892 D29 0.39955 D30 0.38374 D31 0.04496 D32 0.03945 D33 0.04419 D34 -0.01445 D35 -0.01419 D36 -0.01300 D37 -0.01433 D38 -0.01339 D39 -0.01160 D40 0.01584 D41 0.01028 D42 0.01527 D43 0.03621 D44 0.03934 D45 0.03411 D46 -0.00051 D47 0.00262 D48 -0.00261 D49 -0.02847 D50 -0.03218 D51 0.00253 D52 -0.00117 D53 0.02999 D54 0.03273 D55 0.00067 D56 0.00341 D57 0.01487 D58 0.01904 D59 -0.04795 D60 -0.04378 D61 -0.01773 D62 -0.01616 D63 0.04583 D64 0.04739 D65 -0.00797 D66 -0.00825 D67 0.01304 D68 0.01139 D69 -0.00090 D70 0.01565 D71 0.00013 D72 -0.00276 D73 0.01402 D74 0.01787 D75 0.01306 D76 -0.00836 D77 -0.00450 D78 -0.00931 D79 -0.00311 D80 0.00074 D81 -0.00407 D82 0.00766 D83 0.01063 D84 0.00874 D85 0.00404 D86 0.00700 D87 0.00511 D88 0.00754 D89 0.01051 D90 0.00861 D91 -0.00018 D92 -0.00236 D93 0.00048 D94 -0.00622 D95 -0.00840 D96 -0.00556 D97 -0.00247 D98 -0.00465 D99 -0.00181 D100 -0.00239 D101 -0.00041 D102 -0.00471 D103 -0.00742 D104 -0.00544 D105 -0.00974 D106 -0.00654 D107 -0.00456 D108 -0.00887 D109 0.00133 D110 -0.01329 D111 -0.00196 D112 -0.01658 D113 -0.00822 D114 0.00978 D115 -0.00791 D116 0.01008 Cosine: 0.468 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.01192 -2.01192 Cosine: 0.978 > 0.500 Length: 1.429 GDIIS step was calculated using 2 of the last 31 vectors. Maximum step size ( 0.799) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.16080121 RMS(Int)= 0.01438686 Iteration 2 RMS(Cart)= 0.09587057 RMS(Int)= 0.00167765 Iteration 3 RMS(Cart)= 0.00430214 RMS(Int)= 0.00009708 Iteration 4 RMS(Cart)= 0.00000684 RMS(Int)= 0.00009707 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009707 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02636 0.00090 -0.00312 -0.00195 -0.00507 3.02129 R2 3.08952 0.00103 0.00108 0.00568 0.00676 3.09628 R3 2.99621 -0.00112 -0.00210 -0.00836 -0.01046 2.98576 R4 2.80886 -0.00041 0.00314 0.00407 0.00721 2.81608 R5 3.14571 -0.00034 0.00108 0.00132 0.00239 3.14810 R6 3.03112 -0.00066 -0.00005 -0.00616 -0.00621 3.02491 R7 3.00977 0.00114 -0.00245 0.00415 0.00171 3.01148 R8 2.78123 0.00008 0.00011 -0.00004 0.00006 2.78129 R9 3.08817 0.00018 0.00463 0.00415 0.00878 3.09696 R10 3.01447 -0.00004 0.00131 0.00170 0.00301 3.01748 R11 3.00524 -0.00056 0.00043 -0.00157 -0.00114 3.00409 R12 2.80920 0.00050 -0.00048 0.00373 0.00325 2.81244 R13 2.72494 0.00105 -0.00226 0.00313 0.00087 2.72582 R14 1.87100 0.00062 0.00082 0.00937 0.01019 1.88119 R15 1.86964 -0.00034 0.00232 0.00302 0.00534 1.87498 R16 1.84074 0.00030 0.00024 0.00121 0.00145 1.84219 R17 1.83740 0.00009 -0.00000 -0.00009 -0.00009 1.83731 R18 2.65057 0.00006 -0.00083 -0.00175 -0.00258 2.64799 R19 1.83334 0.00001 0.00014 0.00010 0.00024 1.83358 R20 2.67026 0.00013 -0.00125 -0.00362 -0.00487 2.66539 R21 1.83254 -0.00002 0.00001 -0.00017 -0.00016 1.83238 R22 2.67969 -0.00002 -0.00083 -0.00224 -0.00309 2.67660 R23 2.72663 0.00016 0.00064 -0.00167 -0.00102 2.72561 R24 2.30168 0.00003 0.00003 0.00014 0.00017 2.30185 R25 2.74418 -0.00002 0.00117 0.00063 0.00180 2.74598 R26 2.59796 -0.00000 -0.00030 0.00144 0.00117 2.59912 R27 2.63810 -0.00002 0.00050 -0.00036 0.00012 2.63823 R28 2.58747 -0.00003 -0.00048 -0.00077 -0.00117 2.58630 R29 2.60544 0.00009 0.00090 -0.00173 -0.00076 2.60468 R30 1.91674 0.00005 0.00002 -0.00012 -0.00010 1.91664 R31 2.70377 -0.00007 -0.00059 -0.00035 -0.00102 2.70274 R32 2.43431 0.00015 -0.00062 0.00030 -0.00033 2.43398 R33 2.61391 0.00010 -0.00035 -0.00085 -0.00120 2.61271 R34 2.46590 0.00000 -0.00019 -0.00000 -0.00023 2.46567 R35 2.89400 0.00013 0.00079 -0.00229 -0.00150 2.89249 R36 2.06805 -0.00005 0.00006 -0.00048 -0.00042 2.06763 R37 2.06703 -0.00008 -0.00022 -0.00157 -0.00178 2.06524 R38 2.91561 -0.00008 0.00007 0.00266 0.00273 2.91834 R39 2.07250 0.00002 -0.00000 0.00024 0.00024 2.07273 R40 2.92542 -0.00022 0.00101 0.00140 0.00243 2.92784 R41 2.06969 0.00000 -0.00033 -0.00080 -0.00112 2.06857 R42 2.90477 -0.00029 0.00058 0.00080 0.00138 2.90615 R43 2.07981 0.00000 0.00050 0.00066 0.00116 2.08097 R44 2.07808 0.00005 0.00004 0.00043 0.00047 2.07856 R45 2.61629 -0.00004 0.00045 0.00053 0.00102 2.61730 R46 2.77030 0.00008 -0.00031 -0.00064 -0.00102 2.76929 R47 2.06094 -0.00029 0.00077 0.00089 0.00166 2.06259 R48 2.04578 0.00004 0.00005 -0.00001 0.00004 2.04582 A1 1.78857 0.00014 0.00306 0.01468 0.01770 1.80627 A2 1.77648 -0.00051 0.00387 0.00314 0.00693 1.78341 A3 1.98439 0.00037 -0.00101 -0.00948 -0.01045 1.97393 A4 1.84042 0.00009 -0.00003 0.00470 0.00458 1.84500 A5 1.96502 -0.00066 -0.00141 -0.00942 -0.01081 1.95421 A6 2.07735 0.00053 -0.00319 0.00016 -0.00303 2.07432 A7 1.67495 -0.00004 0.00127 0.00787 0.00916 1.68411 A8 1.81272 0.00052 -0.00242 -0.00924 -0.01166 1.80106 A9 2.00437 -0.00010 -0.00233 0.00034 -0.00198 2.00238 A10 1.80715 -0.00029 0.00159 0.00019 0.00180 1.80895 A11 2.03444 0.00017 -0.00205 -0.00231 -0.00437 2.03007 A12 2.07490 -0.00021 0.00360 0.00330 0.00688 2.08178 A13 1.83737 0.00002 -0.00069 -0.00466 -0.00536 1.83201 A14 1.76144 0.00010 0.00069 0.01299 0.01370 1.77514 A15 1.93519 0.00039 -0.00458 -0.01002 -0.01458 1.92061 A16 1.78406 -0.00001 0.00078 0.00126 0.00205 1.78611 A17 2.04600 -0.00005 0.00156 0.00943 0.01096 2.05696 A18 2.06574 -0.00042 0.00214 -0.00787 -0.00573 2.06001 A19 2.15969 0.00157 -0.00004 -0.00257 -0.00261 2.15708 A20 2.09363 0.00101 -0.02375 -0.04348 -0.06723 2.02640 A21 2.11607 0.00022 -0.00096 -0.01584 -0.01680 2.09927 A22 1.92632 -0.00037 -0.00053 -0.00611 -0.00663 1.91969 A23 1.93589 0.00019 -0.00223 0.01356 0.01133 1.94722 A24 1.96424 -0.00010 -0.00181 -0.00918 -0.01099 1.95325 A25 1.95169 0.00007 -0.00008 0.00089 0.00081 1.95250 A26 1.88483 -0.00004 0.00025 -0.00003 0.00022 1.88505 A27 1.89588 -0.00001 0.00030 0.00383 0.00412 1.90000 A28 1.92230 -0.00012 0.00065 0.00185 0.00239 1.92469 A29 2.26825 0.00002 0.00140 0.00130 0.00258 2.27083 A30 2.18349 -0.00009 -0.00063 0.00099 0.00022 2.18372 A31 1.82787 0.00007 -0.00006 -0.00110 -0.00118 1.82670 A32 2.01573 0.00002 -0.00027 0.00287 0.00213 2.01785 A33 2.13100 -0.00001 0.00194 0.00673 0.00783 2.13884 A34 2.12994 -0.00000 -0.00014 -0.00364 -0.00465 2.12528 A35 2.12174 -0.00008 0.00076 -0.00109 -0.00032 2.12141 A36 1.83593 0.00001 0.00008 -0.00008 0.00003 1.83597 A37 1.92213 -0.00052 0.00636 0.00050 0.00679 1.92892 A38 1.93554 0.00001 0.00069 0.00689 0.00747 1.94300 A39 1.84218 0.00027 -0.00492 -0.01408 -0.01899 1.82319 A40 1.91096 0.00015 -0.00021 0.00772 0.00742 1.91838 A41 1.95204 0.00021 -0.00049 0.00126 0.00078 1.95282 A42 1.90032 -0.00011 -0.00160 -0.00289 -0.00448 1.89583 A43 1.89672 0.00029 0.00080 0.00328 0.00411 1.90083 A44 1.82735 0.00007 0.00074 0.00260 0.00329 1.83063 A45 1.94540 -0.00017 0.00008 -0.00102 -0.00093 1.94447 A46 2.00652 -0.00049 -0.00081 -0.00482 -0.00562 2.00090 A47 1.88689 0.00011 -0.00089 0.00368 0.00276 1.88965 A48 1.90157 0.00017 0.00016 -0.00384 -0.00368 1.89789 A49 1.92219 -0.00034 0.00092 -0.00907 -0.00814 1.91405 A50 1.85156 -0.00002 -0.00038 0.00173 0.00131 1.85288 A51 1.87225 0.00019 -0.00092 0.00279 0.00187 1.87412 A52 1.95752 0.00056 -0.00121 0.00119 0.00000 1.95752 A53 1.91341 -0.00024 0.00084 -0.00042 0.00041 1.91382 A54 1.94417 -0.00016 0.00072 0.00367 0.00437 1.94854 A55 2.00378 0.00001 0.00147 -0.00078 0.00071 2.00449 A56 1.96794 -0.00002 -0.00022 0.00032 0.00012 1.96806 A57 1.94866 0.00001 -0.00023 -0.00192 -0.00216 1.94649 A58 1.75319 -0.00001 0.00060 0.00363 0.00417 1.75737 A59 1.88446 0.00000 -0.00066 0.00028 -0.00037 1.88409 A60 1.89355 0.00001 -0.00102 -0.00106 -0.00208 1.89148 A61 1.95694 -0.00008 0.00042 0.00041 0.00084 1.95778 A62 1.87671 0.00000 0.00056 0.00172 0.00228 1.87899 A63 1.94921 0.00006 0.00006 0.00193 0.00199 1.95121 A64 1.75738 0.00013 -0.00005 -0.00197 -0.00204 1.75534 A65 1.96111 -0.00001 -0.00051 -0.00244 -0.00294 1.95817 A66 1.95252 -0.00010 -0.00046 0.00014 -0.00032 1.95220 A67 2.27624 0.00007 -0.00009 0.00267 0.00242 2.27866 A68 1.86842 -0.00002 -0.00004 0.00019 0.00016 1.86858 A69 2.13813 -0.00004 0.00011 -0.00289 -0.00264 2.13549 A70 2.11005 0.00004 0.00004 -0.00034 -0.00026 2.10979 A71 2.18683 -0.00007 0.00035 -0.00004 0.00036 2.18719 A72 1.98629 0.00004 -0.00040 0.00039 -0.00008 1.98621 A73 1.91614 -0.00000 0.00004 -0.00002 -0.00002 1.91612 A74 2.27014 -0.00005 -0.00018 -0.00061 -0.00096 2.26918 A75 2.09671 0.00005 0.00015 0.00113 0.00116 2.09787 A76 2.20693 0.00001 -0.00025 -0.00019 -0.00028 2.20664 A77 1.98424 -0.00006 -0.00034 -0.00012 -0.00054 1.98369 A78 2.09202 0.00004 0.00059 0.00031 0.00083 2.09285 A79 1.97639 -0.00005 -0.00002 0.00100 0.00100 1.97740 A80 2.10332 0.00004 -0.00045 -0.00083 -0.00130 2.10202 A81 2.20332 0.00001 0.00045 -0.00006 0.00038 2.20370 D1 -1.97665 0.00006 0.03857 0.05747 0.09613 -1.88052 D2 2.40488 0.00008 0.03653 0.04714 0.08361 2.48849 D3 0.14889 -0.00045 0.03833 0.05058 0.08889 0.23778 D4 -2.85176 -0.00003 -0.05171 -0.06111 -0.11288 -2.96465 D5 -0.99908 -0.00051 -0.04646 -0.05108 -0.09750 -1.09657 D6 1.29272 -0.00022 -0.05170 -0.05403 -0.10570 1.18701 D7 2.69170 -0.00015 -0.00189 -0.03819 -0.04005 2.65165 D8 0.83018 -0.00015 -0.00654 -0.05656 -0.06312 0.76706 D9 -1.39547 0.00026 -0.00208 -0.04796 -0.05005 -1.44552 D10 -2.59437 0.00041 -0.01957 0.02633 0.00678 -2.58759 D11 -0.75196 0.00019 -0.01797 0.02714 0.00913 -0.74283 D12 1.54296 0.00028 -0.01695 0.02404 0.00711 1.55007 D13 -2.80915 0.00072 0.02656 0.08580 0.11236 -2.69679 D14 1.62679 0.00024 0.02844 0.09320 0.12163 1.74842 D15 -0.68620 0.00065 0.02371 0.09034 0.11405 -0.57215 D16 0.89789 0.00006 -0.00432 -0.04512 -0.04944 0.84845 D17 2.63908 0.00008 -0.00319 -0.03929 -0.04250 2.59659 D18 -1.35486 -0.00012 -0.00167 -0.03970 -0.04134 -1.39620 D19 -1.73178 0.00013 0.07047 0.11324 0.18366 -1.54813 D20 2.70082 0.00010 0.06958 0.10877 0.17835 2.87916 D21 0.49729 0.00033 0.06899 0.11535 0.18440 0.68169 D22 1.35721 -0.00031 -0.03833 -0.13701 -0.17536 1.18186 D23 -3.09203 -0.00020 -0.03752 -0.12395 -0.16150 3.02966 D24 -0.80311 -0.00081 -0.03283 -0.12648 -0.15927 -0.96237 D25 -2.44831 0.00018 0.02057 0.03109 0.05168 -2.39663 D26 1.94225 0.00013 0.02088 0.03188 0.05274 1.99499 D27 -0.33462 0.00052 0.01649 0.02380 0.04030 -0.29432 D28 1.95373 -0.00050 -0.09565 -0.20784 -0.30345 1.65028 D29 -0.16430 -0.00035 -0.10008 -0.22245 -0.32256 -0.48686 D30 -2.21960 -0.00038 -0.09568 -0.21443 -0.31011 -2.52971 D31 1.43910 0.00001 -0.01555 -0.01984 -0.03537 1.40373 D32 -2.85021 -0.00000 -0.01395 -0.01546 -0.02942 -2.87963 D33 -0.71308 0.00000 -0.01562 -0.01805 -0.03367 -0.74675 D34 -1.25866 0.00006 0.00329 0.00752 0.01080 -1.24786 D35 3.10851 -0.00006 0.00284 0.00871 0.01157 3.12008 D36 0.96018 0.00003 0.00300 0.00614 0.00913 0.96931 D37 -2.54258 0.00043 0.00316 0.02161 0.02476 -2.51782 D38 -0.39030 0.00005 0.00305 0.01916 0.02221 -0.36809 D39 1.66292 0.00022 0.00370 0.01560 0.01929 1.68221 D40 2.05347 0.00047 -0.00354 -0.01859 -0.02213 2.03133 D41 -0.06863 0.00000 -0.00238 -0.01596 -0.01836 -0.08699 D42 -2.14832 0.00011 -0.00255 -0.02253 -0.02509 -2.17341 D43 0.37140 0.00009 -0.00917 -0.01953 -0.02874 0.34266 D44 -1.66931 0.00010 -0.01016 -0.02212 -0.03227 -1.70157 D45 2.48543 0.00013 -0.00914 -0.01665 -0.02580 2.45963 D46 -2.87518 0.00002 0.00072 -0.00206 -0.00136 -2.87654 D47 1.36730 0.00003 -0.00027 -0.00465 -0.00489 1.36242 D48 -0.76114 0.00005 0.00075 0.00081 0.00158 -0.75956 D49 -0.12015 -0.00005 0.00831 0.01198 0.02033 -0.09982 D50 3.05184 -0.00015 0.00927 0.01326 0.02253 3.07437 D51 3.11021 0.00002 -0.00001 -0.00285 -0.00283 3.10737 D52 -0.00099 -0.00008 0.00096 -0.00158 -0.00064 -0.00163 D53 -3.05428 0.00013 -0.00858 -0.01278 -0.02132 -3.07559 D54 0.10471 0.00008 -0.00758 -0.01971 -0.02726 0.07745 D55 0.00417 0.00007 -0.00065 0.00114 0.00050 0.00467 D56 -3.12002 0.00002 0.00035 -0.00579 -0.00544 -3.12547 D57 -3.07971 -0.00018 -0.00104 -0.02423 -0.02533 -3.10504 D58 0.02742 -0.00006 -0.00213 -0.02560 -0.02776 -0.00034 D59 -0.05827 -0.00010 0.01227 0.03024 0.04274 -0.01553 D60 3.04886 0.00002 0.01117 0.02887 0.04031 3.08917 D61 -0.04103 0.00004 0.00421 0.01550 0.01971 -0.02132 D62 3.09908 0.00004 0.00249 0.01848 0.02091 3.11999 D63 -3.06255 -0.00003 -0.00926 -0.03972 -0.04872 -3.11127 D64 0.07756 -0.00004 -0.01098 -0.03674 -0.04753 0.03003 D65 -3.12894 0.00006 0.00127 0.00902 0.01026 -3.11869 D66 0.01803 -0.00005 0.00199 0.00620 0.00816 0.02619 D67 0.01760 0.00001 -0.00425 -0.00656 -0.01075 0.00685 D68 -3.12243 0.00002 -0.00243 -0.00971 -0.01201 -3.13443 D69 0.00464 -0.00002 0.00058 -0.00084 -0.00028 0.00436 D70 -3.11535 -0.00008 -0.00001 -0.02874 -0.02878 3.13905 D71 -0.00544 -0.00003 0.00005 -0.00020 -0.00015 -0.00559 D72 3.11756 0.00003 -0.00103 0.00719 0.00619 3.12375 D73 0.67933 0.00017 -0.00605 0.02197 0.01590 0.69523 D74 2.73710 0.00028 -0.00668 0.01895 0.01224 2.74934 D75 -1.37680 0.00028 -0.00599 0.02422 0.01820 -1.35860 D76 2.81195 -0.00006 -0.00122 0.03595 0.03476 2.84671 D77 -1.41346 0.00005 -0.00185 0.03293 0.03110 -1.38237 D78 0.75582 0.00005 -0.00116 0.03820 0.03706 0.79288 D79 -1.36330 0.00004 -0.00370 0.03835 0.03467 -1.32863 D80 0.69447 0.00015 -0.00433 0.03533 0.03100 0.72548 D81 2.86375 0.00015 -0.00364 0.04061 0.03697 2.90073 D82 2.80179 -0.00008 -0.00158 -0.01145 -0.01304 2.78875 D83 0.68584 -0.00006 -0.00244 -0.01382 -0.01628 0.66956 D84 -1.29528 -0.00007 -0.00134 -0.01432 -0.01567 -1.31094 D85 -1.40163 0.00005 -0.00055 -0.00833 -0.00889 -1.41052 D86 2.76560 0.00008 -0.00140 -0.01070 -0.01212 2.75348 D87 0.78448 0.00007 -0.00031 -0.01120 -0.01151 0.77297 D88 0.71885 -0.00001 -0.00215 -0.00977 -0.01191 0.70694 D89 -1.39710 0.00001 -0.00300 -0.01214 -0.01514 -1.41225 D90 2.90497 0.00000 -0.00191 -0.01264 -0.01453 2.89043 D91 -1.49708 -0.00005 -0.00023 0.00480 0.00457 -1.49251 D92 0.49353 -0.00001 0.00054 0.00590 0.00643 0.49996 D93 2.57366 -0.00006 -0.00025 0.00383 0.00358 2.57724 D94 2.68681 0.00005 -0.00043 0.01409 0.01366 2.70047 D95 -1.60577 0.00009 0.00035 0.01518 0.01552 -1.59025 D96 0.47437 0.00005 -0.00044 0.01312 0.01268 0.48704 D97 0.53472 0.00008 -0.00118 0.01103 0.00985 0.54457 D98 2.52533 0.00012 -0.00040 0.01212 0.01171 2.53703 D99 -1.67772 0.00007 -0.00119 0.01006 0.00886 -1.66886 D100 -0.78686 0.00000 -0.00020 0.00415 0.00395 -0.78290 D101 -2.83740 0.00004 -0.00085 0.00394 0.00309 -2.83431 D102 1.35945 0.00001 -0.00003 0.00784 0.00781 1.36726 D103 1.35441 0.00000 0.00181 0.00563 0.00745 1.36186 D104 -0.69613 0.00003 0.00116 0.00541 0.00659 -0.68955 D105 -2.78247 0.00001 0.00198 0.00931 0.01130 -2.77117 D106 -2.95461 0.00000 0.00100 0.00718 0.00817 -2.94644 D107 1.27803 0.00004 0.00034 0.00696 0.00731 1.28534 D108 -0.80831 0.00001 0.00117 0.01086 0.01202 -0.79628 D109 -0.00220 0.00007 -0.00099 0.00156 0.00059 -0.00161 D110 3.12028 0.00012 -0.00047 0.02622 0.02582 -3.13708 D111 -3.11635 -0.00003 -0.00011 0.00259 0.00247 -3.11389 D112 0.00613 0.00003 0.00040 0.02725 0.02769 0.03382 D113 -0.04662 -0.00002 0.00119 0.01122 0.01242 -0.03419 D114 3.11848 -0.00008 0.00056 -0.01911 -0.01859 3.09988 D115 3.08932 0.00010 0.00044 0.01419 0.01462 3.10395 D116 -0.02877 0.00003 -0.00020 -0.01615 -0.01640 -0.04516 Item Value Threshold Converged? Maximum Force 0.001573 0.002500 YES RMS Force 0.000283 0.001667 YES Maximum Displacement 0.886165 0.010000 NO RMS Displacement 0.158910 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877252 0.000000 3 P 2.780905 5.313017 0.000000 4 O 1.598796 1.665903 4.068703 0.000000 5 O 1.638480 3.773322 1.638839 2.542261 0.000000 6 O 3.920047 1.600715 6.488618 2.437323 4.921698 7 O 1.579994 3.982451 3.194452 2.473587 2.565730 8 O 3.103146 1.593606 5.653285 2.554733 4.371295 9 O 3.482309 5.670173 1.596784 4.804575 2.566542 10 O 4.025776 6.205241 1.589698 4.978128 2.504051 11 O 9.136492 6.940957 11.330047 7.552379 9.738331 12 O 8.247677 5.820122 10.182272 6.679735 8.564779 13 O 5.677340 3.815438 7.734126 4.104399 6.146478 14 O 1.490204 3.122341 3.325933 2.578027 2.594632 15 O 3.675795 1.471797 5.552111 2.644376 4.021232 16 O 3.026702 5.872593 1.488282 4.450157 2.563712 17 O 8.243307 8.247801 9.990101 7.473766 9.047800 18 N 7.034496 5.701817 9.051330 5.606642 7.605272 19 N 5.014645 4.273058 7.240604 3.798581 5.895295 20 N 6.015491 6.152717 7.955101 5.310624 6.967235 21 N 8.429689 7.592402 10.296565 7.210360 9.033157 22 C 5.290957 2.640324 7.768137 3.787610 6.162324 23 C 6.964432 5.174363 8.994169 5.416477 7.444527 24 C 5.913141 3.470255 8.090492 4.328261 6.453864 25 C 7.757412 5.553082 10.007845 6.172166 8.408525 26 C 7.441447 4.926502 9.635378 5.853273 7.999477 27 C 6.281017 5.355417 8.359871 5.000931 7.006004 28 C 7.205177 7.056357 9.077058 6.334651 8.028645 29 C 7.259188 6.639092 9.202523 6.132252 7.978624 30 C 4.935623 4.866450 7.078347 4.088615 5.946149 31 C 8.276207 7.089611 10.179999 6.911729 8.802749 32 H 2.136063 4.842255 2.694533 3.315822 2.612791 33 H 2.637096 2.164834 4.989292 2.640453 3.897203 34 H 4.676984 7.017264 2.150333 5.681774 3.276699 35 H 3.259907 5.384100 2.159141 4.653768 2.814477 36 H 9.448426 7.403966 11.684037 7.896646 10.124845 37 H 8.290061 5.772290 10.143068 6.770631 8.535529 38 H 4.379968 3.300521 6.715051 3.001257 5.261526 39 H 5.584780 2.732811 8.008162 4.205809 6.426685 40 H 5.900050 3.433439 8.503707 4.445423 6.934160 41 H 7.587991 5.874489 9.386181 6.066348 7.862061 42 H 5.787634 3.368804 7.723550 4.274330 6.096706 43 H 7.538118 5.362246 9.964047 5.997611 8.386531 44 H 7.849075 5.153713 10.166240 6.299894 8.530613 45 H 4.085627 4.364381 6.309921 3.463999 5.249795 46 H 9.122632 7.772901 10.967062 7.707465 9.560978 6 7 8 9 10 6 O 0.000000 7 O 4.552995 0.000000 8 O 2.511066 4.127334 0.000000 9 O 7.074421 4.285304 5.762622 0.000000 10 O 7.317925 4.402059 6.835225 2.482244 0.000000 11 O 5.543280 9.412549 7.928212 12.153959 11.683112 12 O 4.892847 8.932413 7.016348 10.781976 10.394582 13 O 2.685241 6.065182 5.131094 8.594029 8.095963 14 O 4.395844 2.643723 2.655686 3.357137 4.755884 15 O 2.610982 5.010878 2.645712 5.704882 6.181056 16 O 6.851386 2.702936 6.017267 2.642997 2.639271 17 O 7.094138 7.234688 8.794806 11.352551 10.528050 18 N 4.343536 6.917987 6.793120 10.152931 9.395055 19 N 3.082669 4.664216 5.073199 8.352524 7.887835 20 N 5.164620 5.044492 6.597900 9.225937 8.673422 21 N 6.239068 7.922276 8.523570 11.568434 10.619411 22 C 1.442440 5.990513 3.455869 8.268741 8.490401 23 C 3.883688 7.173768 6.388891 9.936668 9.294466 24 C 2.443618 6.589671 4.676559 8.707666 8.542754 25 C 4.145064 8.078407 6.552523 10.805034 10.435915 26 C 3.786026 8.056895 5.971154 10.243842 10.046962 27 C 4.037777 5.931557 6.274155 9.524461 8.843897 28 C 5.891895 6.323731 7.661917 10.393635 9.640864 29 C 5.345481 6.658999 7.458337 10.469415 9.656626 30 C 3.906868 4.184958 5.370091 8.262177 7.850326 31 C 5.720545 8.011049 8.150608 11.364326 10.445056 32 H 5.516075 0.995484 4.956877 3.887495 3.905145 33 H 3.344043 3.758251 0.992197 4.958507 6.274999 34 H 8.047201 4.768313 7.620037 3.108705 0.972264 35 H 6.817467 4.128232 5.222200 0.974845 3.363384 36 H 5.918753 9.572961 8.318224 12.582845 12.075594 37 H 5.067044 9.128640 6.948136 10.613516 10.335398 38 H 2.121016 4.332092 4.221428 7.710222 7.388337 39 H 2.103736 6.494010 3.314946 8.302381 8.761812 40 H 2.015530 6.398133 3.932305 9.055709 9.307026 41 H 4.745940 7.838884 7.207777 10.346668 9.509301 42 H 2.842931 6.659683 4.719482 8.241087 8.056625 43 H 3.827626 7.768970 6.141577 10.750350 10.546910 44 H 4.046666 8.532283 5.961539 10.654955 10.687555 45 H 3.685632 3.264034 4.660462 7.425167 7.239628 46 H 6.416063 8.953564 8.901657 12.123412 11.140784 11 12 13 14 15 11 O 0.000000 12 O 2.702438 0.000000 13 O 3.604510 3.083522 0.000000 14 O 9.890071 8.897556 6.586576 0.000000 15 O 7.117145 5.457130 4.071395 3.848246 0.000000 16 O 11.709503 10.876547 8.180928 3.597505 6.430125 17 O 7.287719 8.879969 6.439058 9.331393 9.349345 18 N 3.213666 4.311825 2.334893 8.092348 6.268107 19 N 5.200316 5.755306 2.840856 6.043458 5.303347 20 N 6.971201 8.002452 5.175121 7.042746 7.361225 21 N 4.607830 6.349944 4.562096 9.570701 8.335886 22 C 4.528712 3.759570 2.430884 5.664523 3.067895 23 C 2.483379 2.887103 1.416395 7.913381 5.455674 24 C 3.651139 2.457503 1.442330 6.538991 3.467360 25 C 1.401258 2.381255 2.348417 8.489676 5.808260 26 C 2.448682 1.410464 2.392667 8.022648 4.859835 27 C 4.383765 5.398061 2.841984 7.357631 6.197961 28 C 6.442833 7.833044 5.275782 8.296046 8.139498 29 C 5.078083 6.507809 4.173966 8.377326 7.543549 30 C 6.444386 7.126409 4.194218 5.947175 6.080212 31 C 3.461538 5.108018 3.664094 9.385802 7.651389 32 H 10.315440 9.791108 6.924623 3.039724 5.743937 33 H 8.844244 7.867039 5.881599 1.804500 3.043060 34 H 12.302646 11.129909 8.736530 5.450439 7.080691 35 H 12.100122 10.789218 8.601575 2.750089 5.539336 36 H 0.970290 3.654545 4.055833 10.238471 7.736749 37 H 3.617501 0.969653 3.613708 8.835483 5.191342 38 H 5.133359 5.240206 2.266637 5.345452 4.295488 39 H 5.159924 4.021773 3.358997 5.709423 2.840251 40 H 4.198792 4.075297 2.843555 6.242678 4.086490 41 H 2.620174 2.709846 2.084095 8.602506 5.941825 42 H 4.433817 2.577773 2.054683 6.387201 2.920251 43 H 2.075700 3.317150 2.699266 8.184231 5.858766 44 H 2.894093 2.085983 3.307568 8.247527 5.097114 45 H 7.175267 7.581584 4.610870 5.006634 5.684566 46 H 3.125656 4.894201 4.113210 10.224995 8.181486 16 17 18 19 20 16 O 0.000000 17 O 9.424372 0.000000 18 N 9.190856 4.605863 0.000000 19 N 7.153495 4.073793 2.492528 0.000000 20 N 7.422538 2.306005 4.101064 2.380622 0.000000 21 N 10.167927 3.059478 2.256620 3.566615 3.767942 22 C 8.235240 7.623077 4.209314 3.747837 5.971335 23 C 9.354351 6.030103 1.453111 3.204030 5.262803 24 C 8.671560 7.624021 3.526758 3.873603 6.240568 25 C 10.387247 6.790832 2.523461 4.068073 6.073948 26 C 10.203256 8.046762 3.695207 4.766460 7.012529 27 C 8.311516 3.607471 1.375396 1.368609 2.742156 28 C 8.625481 1.218085 3.611483 2.856987 1.430229 29 C 8.984358 2.386440 2.219872 2.412506 2.425852 30 C 6.711028 3.470055 3.661301 1.378339 1.288008 31 C 10.238399 4.270246 1.396089 3.545401 4.500127 32 H 1.844686 7.771551 7.729570 5.517804 5.678709 33 H 5.337832 9.246046 7.524028 5.654816 6.983974 34 H 2.701922 10.645872 9.860622 8.329868 8.888934 35 H 2.871088 11.322805 10.179929 8.265819 9.123207 36 H 11.950248 6.694888 3.088395 5.127898 6.623739 37 H 10.944209 9.703073 5.155608 6.367398 8.682520 38 H 6.794678 5.086494 2.815008 1.014242 3.281976 39 H 8.585530 8.687430 5.255647 4.804268 6.982508 40 H 8.821865 7.183025 4.042524 3.622253 5.659826 41 H 9.835178 6.603325 2.076981 4.083052 6.037319 42 H 8.474867 8.440981 4.325771 4.602293 6.980022 43 H 10.225160 6.349439 2.656892 3.684419 5.546607 44 H 10.731363 8.661935 4.544703 5.392933 7.577124 45 H 5.874775 4.365187 4.545381 2.073279 2.062122 46 H 11.114497 5.190793 2.156948 4.539104 5.579041 21 22 23 24 25 21 N 0.000000 22 C 6.275612 0.000000 23 C 3.639125 3.396940 0.000000 24 C 5.764977 1.530641 2.345726 0.000000 25 C 4.410205 3.190748 1.544318 2.374863 0.000000 26 C 5.800376 2.555815 2.372976 1.549348 1.537869 27 C 2.264118 4.308367 2.564841 4.049807 3.515820 28 C 2.581581 6.438610 4.983623 6.450804 5.793640 29 C 1.382589 5.639101 3.648531 5.392783 4.504156 30 C 4.072045 4.810728 4.554711 5.163760 5.366672 31 C 1.304775 5.537547 2.528758 4.803271 3.319944 32 H 8.623910 6.947993 8.022067 7.489326 8.995462 33 H 9.181660 4.394064 7.181150 5.522885 7.456908 34 H 10.916905 9.256921 9.871576 9.288677 11.077915 35 H 11.617427 8.021899 9.962494 8.623620 10.724497 36 H 4.038534 5.028396 2.812187 4.307307 1.935336 37 H 7.257363 3.909966 3.707026 2.719346 3.236669 38 H 4.359513 2.899589 3.046696 3.114856 3.849977 39 H 7.344818 1.094145 4.322135 2.163548 3.931842 40 H 5.914568 1.092880 3.439746 2.187351 2.935371 41 H 3.957834 4.229424 1.096844 2.923554 2.162510 42 H 6.578913 2.160592 3.088400 1.094638 3.293654 43 H 4.336510 2.946334 2.155409 2.687228 1.101201 44 H 6.551039 2.637724 3.350066 2.213106 2.198666 45 H 5.156348 4.821278 5.233718 5.401585 5.988378 46 H 2.132015 6.044825 2.793319 5.121434 3.388648 26 27 28 29 30 26 C 0.000000 27 C 4.563965 0.000000 28 C 6.962877 2.471368 0.000000 29 C 5.744209 1.385018 1.465443 0.000000 30 C 6.095212 2.324640 2.373222 2.706664 0.000000 31 C 4.687526 2.193817 3.575390 2.135306 4.443062 32 H 8.972155 6.732722 6.947257 7.370662 4.956147 33 H 6.879215 6.921610 8.144429 8.056775 5.791071 34 H 10.782742 9.251698 9.841152 9.953165 8.180604 35 H 10.150823 9.504094 10.353267 10.468544 8.133245 36 H 3.265400 4.169010 5.957337 4.627778 6.260243 37 H 1.952932 6.160005 8.619753 7.337110 7.723108 38 H 4.228137 2.096502 3.870238 3.339033 2.097758 39 H 2.958518 5.402371 7.506677 6.729383 5.797538 40 H 2.696768 4.076748 6.052935 5.291798 4.612437 41 H 2.761874 3.330353 5.632953 4.235858 5.402739 42 H 2.202214 4.859448 7.254824 6.213497 5.852299 43 H 2.155297 3.277140 5.357447 4.226285 4.858416 44 H 1.099925 5.295323 7.591727 6.450182 6.644214 45 H 6.502126 3.284495 3.368436 3.796540 1.091477 46 H 4.732728 3.222068 4.604005 3.193064 5.507897 31 32 33 34 35 31 C 0.000000 32 H 8.767472 0.000000 33 H 8.872610 4.459129 0.000000 34 H 10.832844 4.121103 7.046718 0.000000 35 H 11.428049 3.824532 4.338043 3.974248 0.000000 36 H 3.032181 10.471475 9.228141 12.647004 12.515670 37 H 6.029246 9.970510 7.769052 11.119200 10.616453 38 H 4.085545 5.244541 4.844408 7.927086 7.603509 39 H 6.564026 7.427457 4.253277 9.590544 7.998021 40 H 5.264639 7.385181 4.902909 10.030378 8.754116 41 H 2.724742 8.627960 7.963106 10.069038 10.460744 42 H 5.583625 7.495631 5.469760 8.849161 8.218912 43 H 3.490957 8.719880 7.069195 11.179706 10.584725 44 H 5.503227 9.477498 6.913520 11.460857 10.474805 45 H 5.456984 4.067226 4.957606 7.587106 7.226670 46 H 1.082603 9.707311 9.657144 11.545773 12.219238 36 37 38 39 40 36 H 0.000000 37 H 4.578324 0.000000 38 H 5.242477 5.737189 0.000000 39 H 5.750152 3.923772 3.921837 0.000000 40 H 4.545060 4.382205 2.985976 1.776307 0.000000 41 H 3.048482 3.539239 3.942835 5.049546 4.406370 42 H 5.182111 2.502867 3.758287 2.406699 3.072497 43 H 2.223830 4.063978 3.534984 3.739394 2.342206 44 H 3.655255 2.317614 4.827618 2.726043 2.586273 45 H 7.077258 8.072883 2.354497 5.691999 4.718586 46 H 2.699944 5.842237 4.967954 7.001174 5.802782 41 42 43 44 45 41 H 0.000000 42 H 3.375600 0.000000 43 H 3.047048 3.750835 0.000000 44 H 3.823160 2.808116 2.430293 0.000000 45 H 6.105553 5.987463 5.446658 6.972066 0.000000 46 H 2.633596 5.835568 3.793980 5.556871 6.503254 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.168727 0.125770 -0.554998 2 15 0 1.099366 -1.836987 -0.934356 3 15 0 5.339656 0.627294 1.109026 4 8 0 1.673807 -0.394662 -0.330245 5 8 0 3.862342 -0.056038 0.918250 6 8 0 -0.412317 -1.355166 -1.146373 7 8 0 2.956363 1.680583 -0.738953 8 8 0 1.692942 -1.874247 -2.412822 9 8 0 6.376407 -0.496681 0.649086 10 8 0 5.500718 0.611239 2.690462 11 8 0 -5.704297 -1.812435 0.439122 12 8 0 -3.923363 -3.588603 1.427391 13 8 0 -2.193955 -1.102622 0.846742 14 8 0 3.898300 -0.630304 -1.611778 15 8 0 1.296508 -2.996953 -0.050162 16 8 0 5.386704 1.942768 0.414549 17 8 0 -3.453354 5.034198 -0.641483 18 7 0 -3.707095 0.675487 0.825224 19 7 0 -1.689159 1.366495 -0.464404 20 7 0 -1.670174 3.653885 -1.123834 21 7 0 -4.746416 2.678516 0.821103 22 6 0 -1.489299 -2.314691 -1.139094 23 6 0 -3.548429 -0.749254 1.062858 24 6 0 -2.108016 -2.416174 0.257241 25 6 0 -4.352544 -1.655311 0.105060 26 6 0 -3.555920 -2.966060 0.216261 27 6 0 -2.910525 1.551118 0.124894 28 6 0 -2.951529 3.928010 -0.550649 29 6 0 -3.554205 2.777470 0.127998 30 6 0 -1.138699 2.482543 -1.057068 31 6 0 -4.807381 1.438112 1.221252 32 1 0 3.769409 2.172543 -0.442438 33 1 0 2.663240 -1.667127 -2.421620 34 1 0 5.874247 1.444243 3.024943 35 1 0 6.319073 -0.674927 -0.307608 36 1 0 -6.184120 -1.030397 0.123449 37 1 0 -3.444755 -4.428227 1.506088 38 1 0 -1.194990 0.481447 -0.430143 39 1 0 -1.146190 -3.300461 -1.467249 40 1 0 -2.201795 -1.930824 -1.873521 41 1 0 -3.858395 -0.962611 2.093133 42 1 0 -1.463993 -3.022469 0.902123 43 1 0 -4.231861 -1.261345 -0.916150 44 1 0 -3.726391 -3.623429 -0.648979 45 1 0 -0.156225 2.304703 -1.498020 46 1 0 -5.598745 0.993838 1.811498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1798615 0.0695772 0.0566310 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4119.2453701377 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50283209 A.U. after 13 cycles Convg = 0.7641D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012771383 RMS 0.001492957 Step number 49 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.75D-01 RLast= 7.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00528 0.00053 0.00321 0.00352 0.00614 Eigenvalues --- 0.00916 0.01063 0.01217 0.01298 0.01382 Eigenvalues --- 0.01800 0.02005 0.02213 0.02308 0.02383 Eigenvalues --- 0.02451 0.02671 0.02853 0.02963 0.03268 Eigenvalues --- 0.03369 0.03660 0.04045 0.04370 0.04466 Eigenvalues --- 0.04767 0.04967 0.05330 0.05345 0.05510 Eigenvalues --- 0.05532 0.05632 0.05795 0.05928 0.06083 Eigenvalues --- 0.06580 0.07031 0.07418 0.07668 0.08110 Eigenvalues --- 0.09006 0.09781 0.11848 0.12365 0.12941 Eigenvalues --- 0.13602 0.13654 0.14275 0.14718 0.15405 Eigenvalues --- 0.15514 0.15578 0.15839 0.15939 0.15981 Eigenvalues --- 0.16004 0.16020 0.16061 0.16193 0.16407 Eigenvalues --- 0.16830 0.17252 0.17414 0.17908 0.18691 Eigenvalues --- 0.19984 0.20268 0.20925 0.21587 0.21903 Eigenvalues --- 0.22220 0.22591 0.22924 0.23677 0.23906 Eigenvalues --- 0.24469 0.24948 0.24984 0.25020 0.25376 Eigenvalues --- 0.25707 0.26976 0.27420 0.27739 0.29735 Eigenvalues --- 0.33682 0.33915 0.34050 0.34251 0.34279 Eigenvalues --- 0.34362 0.34488 0.36137 0.38420 0.39666 Eigenvalues --- 0.39940 0.41317 0.41660 0.43088 0.44297 Eigenvalues --- 0.45882 0.47160 0.49534 0.51075 0.51158 Eigenvalues --- 0.51498 0.52440 0.54699 0.55264 0.56619 Eigenvalues --- 0.57770 0.59499 0.61305 0.64010 0.66680 Eigenvalues --- 0.67766 0.69508 0.76640 0.77221 0.78718 Eigenvalues --- 0.82394 0.87905 0.93585 0.94149 0.95437 Eigenvalues --- 0.96401 0.98970 0.99831 1.00010 1.02160 Eigenvalues --- 1.04618 2.100581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.005278 Eigenvector: 1 R1 -0.01637 R2 -0.03070 R3 0.02264 R4 0.00632 R5 0.03229 R6 0.01011 R7 -0.02789 R8 -0.00029 R9 0.01092 R10 -0.00681 R11 0.00132 R12 -0.00787 R13 -0.02206 R14 -0.02438 R15 0.00836 R16 -0.00528 R17 -0.00132 R18 -0.00037 R19 -0.00059 R20 0.00090 R21 0.00030 R22 0.00528 R23 -0.00956 R24 -0.00018 R25 -0.00512 R26 0.00326 R27 -0.00077 R28 -0.00012 R29 -0.00776 R30 -0.00096 R31 0.00351 R32 0.00038 R33 -0.00035 R34 -0.00010 R35 0.00354 R36 -0.00019 R37 0.00153 R38 -0.00236 R39 -0.00010 R40 0.01033 R41 0.00097 R42 0.01050 R43 -0.00064 R44 -0.00165 R45 -0.00063 R46 0.00052 R47 0.00393 R48 -0.00098 A1 0.01210 A2 -0.01519 A3 -0.01431 A4 0.01057 A5 0.02896 A6 -0.02033 A7 -0.03405 A8 -0.00684 A9 0.00600 A10 0.02410 A11 -0.00121 A12 0.00519 A13 0.01261 A14 -0.02667 A15 -0.00835 A16 -0.00481 A17 -0.00447 A18 0.02797 A19 -0.06625 A20 -0.01741 A21 0.02215 A22 -0.00283 A23 -0.02588 A24 0.01557 A25 -0.00121 A26 0.00165 A27 0.00155 A28 0.00423 A29 -0.00014 A30 0.00415 A31 -0.00196 A32 0.00313 A33 -0.00686 A34 0.00263 A35 -0.00106 A36 -0.00026 A37 0.01695 A38 0.02588 A39 -0.01529 A40 -0.01071 A41 -0.01468 A42 -0.00208 A43 -0.01037 A44 -0.00687 A45 0.00492 A46 0.02979 A47 -0.00107 A48 -0.01626 A49 0.00805 A50 -0.00096 A51 -0.00296 A52 -0.03222 A53 0.02062 A54 0.00795 A55 0.00006 A56 -0.00202 A57 0.00102 A58 -0.00383 A59 0.00082 A60 0.00387 A61 0.00630 A62 -0.00596 A63 -0.00410 A64 -0.00093 A65 -0.00095 A66 0.00602 A67 -0.00038 A68 0.00055 A69 -0.00069 A70 -0.00175 A71 0.00172 A72 -0.00003 A73 0.00001 A74 0.00122 A75 -0.00104 A76 -0.00031 A77 0.00407 A78 -0.00376 A79 0.00170 A80 -0.00111 A81 -0.00062 D1 0.28293 D2 0.27279 D3 0.31816 D4 -0.19104 D5 -0.19963 D6 -0.19693 D7 0.11784 D8 0.10689 D9 0.07315 D10 -0.29767 D11 -0.28316 D12 -0.27764 D13 -0.04426 D14 -0.03192 D15 -0.05980 D16 -0.04195 D17 -0.07346 D18 -0.04785 D19 0.16754 D20 0.17806 D21 0.16528 D22 0.14882 D23 0.12225 D24 0.15260 D25 -0.02135 D26 -0.02538 D27 -0.03611 D28 -0.07672 D29 -0.09282 D30 -0.09430 D31 -0.00039 D32 -0.00671 D33 -0.00237 D34 -0.00360 D35 -0.00229 D36 -0.00311 D37 -0.06175 D38 -0.03598 D39 -0.05678 D40 -0.00128 D41 0.03346 D42 0.02621 D43 -0.03079 D44 -0.03342 D45 -0.03163 D46 0.00999 D47 0.00736 D48 0.00915 D49 0.02802 D50 0.04641 D51 -0.00666 D52 0.01174 D53 -0.04557 D54 -0.04313 D55 -0.01334 D56 -0.01090 D57 0.04879 D58 0.02799 D59 0.02528 D60 0.00448 D61 -0.01812 D62 -0.01036 D63 0.00550 D64 0.01326 D65 -0.01162 D66 0.00673 D67 0.00076 D68 -0.00744 D69 -0.00099 D70 0.03395 D71 0.00894 D72 0.00633 D73 -0.11505 D74 -0.13093 D75 -0.12840 D76 -0.07814 D77 -0.09402 D78 -0.09149 D79 -0.09779 D80 -0.11367 D81 -0.11113 D82 0.01649 D83 0.02143 D84 0.01852 D85 0.01582 D86 0.02076 D87 0.01785 D88 0.02249 D89 0.02743 D90 0.02453 D91 -0.01351 D92 -0.01840 D93 -0.01233 D94 -0.00446 D95 -0.00935 D96 -0.00327 D97 -0.01346 D98 -0.01835 D99 -0.01227 D100 0.00519 D101 0.00083 D102 -0.00017 D103 0.00188 D104 -0.00247 D105 -0.00348 D106 0.00245 D107 -0.00191 D108 -0.00292 D109 -0.00713 D110 -0.03810 D111 0.00941 D112 -0.02156 D113 -0.01536 D114 0.02269 D115 -0.03466 D116 0.00338 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.92286 0.07714 Cosine: 0.995 > 0.970 Length: 0.987 GDIIS step was calculated using 2 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.14181387 RMS(Int)= 0.02032478 Iteration 2 RMS(Cart)= 0.14767408 RMS(Int)= 0.00397699 Iteration 3 RMS(Cart)= 0.00933642 RMS(Int)= 0.00005271 Iteration 4 RMS(Cart)= 0.00003169 RMS(Int)= 0.00005215 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02129 0.00382 0.00039 -0.00351 -0.00312 3.01817 R2 3.09628 0.00065 -0.00052 0.01186 0.01133 3.10761 R3 2.98576 0.00029 0.00081 -0.01549 -0.01468 2.97108 R4 2.81608 -0.00024 -0.00056 0.00982 0.00927 2.82534 R5 3.14810 0.00369 -0.00018 -0.00689 -0.00708 3.14102 R6 3.02491 0.00224 0.00048 -0.00545 -0.00498 3.01994 R7 3.01148 -0.00230 -0.00013 0.00357 0.00344 3.01492 R8 2.78129 0.00071 -0.00000 0.00064 0.00063 2.78192 R9 3.09696 0.00239 -0.00068 0.01725 0.01657 3.11353 R10 3.01748 -0.00212 -0.00023 0.00745 0.00722 3.02470 R11 3.00409 -0.00156 0.00009 -0.00003 0.00006 3.00415 R12 2.81244 -0.00065 -0.00025 0.00074 0.00049 2.81294 R13 2.72582 0.00262 -0.00007 0.00163 0.00157 2.72738 R14 1.88119 -0.00195 -0.00079 0.01187 0.01108 1.89227 R15 1.87498 -0.00131 -0.00041 0.00380 0.00338 1.87836 R16 1.84219 0.00155 -0.00011 0.00399 0.00388 1.84607 R17 1.83731 0.00024 0.00001 0.00051 0.00052 1.83783 R18 2.64799 0.00095 0.00020 -0.00283 -0.00264 2.64536 R19 1.83358 0.00002 -0.00002 0.00094 0.00092 1.83450 R20 2.66539 0.00123 0.00038 -0.00464 -0.00427 2.66112 R21 1.83238 -0.00001 0.00001 -0.00012 -0.00010 1.83228 R22 2.67660 0.00082 0.00024 -0.00502 -0.00481 2.67179 R23 2.72561 0.00124 0.00008 0.00612 0.00620 2.73180 R24 2.30185 -0.00003 -0.00001 0.00011 0.00010 2.30195 R25 2.74598 -0.00001 -0.00014 0.00641 0.00627 2.75225 R26 2.59912 -0.00053 -0.00009 -0.00234 -0.00242 2.59670 R27 2.63823 0.00004 -0.00001 0.00228 0.00226 2.64049 R28 2.58630 -0.00010 0.00009 -0.00160 -0.00147 2.58482 R29 2.60468 0.00021 0.00006 0.00654 0.00662 2.61131 R30 1.91664 -0.00006 0.00001 0.00014 0.00015 1.91679 R31 2.70274 0.00008 0.00008 -0.00315 -0.00311 2.69963 R32 2.43398 0.00022 0.00003 -0.00250 -0.00248 2.43150 R33 2.61271 0.00025 0.00009 -0.00119 -0.00110 2.61162 R34 2.46567 -0.00016 0.00002 -0.00076 -0.00076 2.46491 R35 2.89249 0.00160 0.00012 0.00101 0.00113 2.89362 R36 2.06763 0.00008 0.00003 0.00049 0.00052 2.06816 R37 2.06524 0.00011 0.00014 -0.00162 -0.00149 2.06376 R38 2.91834 -0.00030 -0.00021 0.00169 0.00148 2.91982 R39 2.07273 0.00000 -0.00002 0.00007 0.00006 2.07279 R40 2.92784 -0.00089 -0.00019 -0.00079 -0.00096 2.92689 R41 2.06857 -0.00003 0.00009 -0.00182 -0.00173 2.06684 R42 2.90615 -0.00106 -0.00011 -0.00206 -0.00217 2.90398 R43 2.08097 -0.00025 -0.00009 0.00217 0.00208 2.08305 R44 2.07856 0.00003 -0.00004 0.00066 0.00062 2.07918 R45 2.61730 -0.00008 -0.00008 0.00193 0.00188 2.61918 R46 2.76929 0.00033 0.00008 -0.00120 -0.00115 2.76814 R47 2.06259 -0.00094 -0.00013 0.00130 0.00118 2.06377 R48 2.04582 0.00009 -0.00000 0.00053 0.00052 2.04634 A1 1.80627 -0.00244 -0.00137 0.00686 0.00548 1.81176 A2 1.78341 -0.00176 -0.00053 0.02244 0.02185 1.80526 A3 1.97393 0.00519 0.00081 0.00468 0.00547 1.97940 A4 1.84500 0.00218 -0.00035 -0.00286 -0.00336 1.84163 A5 1.95421 -0.00377 0.00083 -0.01998 -0.01925 1.93496 A6 2.07432 0.00033 0.00023 -0.00668 -0.00667 2.06765 A7 1.68411 -0.00140 -0.00071 0.02076 0.02008 1.70419 A8 1.80106 0.00589 0.00090 -0.00498 -0.00405 1.79701 A9 2.00238 -0.00171 0.00015 -0.01227 -0.01210 1.99029 A10 1.80895 -0.00201 -0.00014 -0.00678 -0.00690 1.80205 A11 2.03007 0.00012 0.00034 -0.00633 -0.00595 2.02412 A12 2.08178 -0.00055 -0.00053 0.01145 0.01090 2.09268 A13 1.83201 -0.00067 0.00041 -0.01165 -0.01128 1.82073 A14 1.77514 -0.00101 -0.00106 0.01466 0.01364 1.78878 A15 1.92061 0.00224 0.00112 -0.01658 -0.01545 1.90516 A16 1.78611 0.00079 -0.00016 0.00655 0.00640 1.79250 A17 2.05696 -0.00079 -0.00085 0.01063 0.00969 2.06665 A18 2.06001 -0.00071 0.00044 -0.00320 -0.00278 2.05723 A19 2.15708 0.01277 0.00020 0.02625 0.02645 2.18353 A20 2.02640 0.00925 0.00519 -0.08488 -0.07970 1.94671 A21 2.09927 0.00120 0.00130 -0.01512 -0.01382 2.08545 A22 1.91969 0.00024 0.00051 0.00285 0.00336 1.92305 A23 1.94722 -0.00055 -0.00087 0.00381 0.00293 1.95016 A24 1.95325 0.00018 0.00085 -0.01517 -0.01432 1.93892 A25 1.95250 -0.00006 -0.00006 0.00040 0.00034 1.95284 A26 1.88505 -0.00004 -0.00002 0.00015 0.00014 1.88519 A27 1.90000 -0.00071 -0.00032 -0.00000 -0.00032 1.89968 A28 1.92469 -0.00036 -0.00018 0.00078 0.00044 1.92512 A29 2.27083 0.00073 -0.00020 0.00485 0.00462 2.27545 A30 2.18372 -0.00104 -0.00002 -0.00425 -0.00430 2.17942 A31 1.82670 0.00030 0.00009 0.00028 0.00037 1.82707 A32 2.01785 -0.00022 -0.00016 -0.00205 -0.00240 2.01545 A33 2.13884 -0.00050 -0.00060 0.00733 0.00637 2.14521 A34 2.12528 0.00070 0.00036 -0.00277 -0.00276 2.12252 A35 2.12141 -0.00025 0.00003 0.00314 0.00316 2.12457 A36 1.83597 -0.00014 -0.00000 0.00032 0.00033 1.83630 A37 1.92892 0.00250 -0.00052 0.02071 0.02015 1.94907 A38 1.94300 -0.00192 -0.00058 -0.00788 -0.00858 1.93443 A39 1.82319 -0.00009 0.00146 -0.01745 -0.01604 1.80715 A40 1.91838 -0.00049 -0.00057 0.00487 0.00429 1.92267 A41 1.95282 -0.00028 -0.00006 0.00378 0.00378 1.95660 A42 1.89583 0.00025 0.00035 -0.00551 -0.00524 1.89059 A43 1.90083 0.00068 -0.00032 0.00633 0.00609 1.90692 A44 1.83063 0.00005 -0.00025 0.00543 0.00512 1.83575 A45 1.94447 -0.00025 0.00007 -0.00103 -0.00098 1.94349 A46 2.00090 -0.00040 0.00043 -0.01342 -0.01297 1.98793 A47 1.88965 -0.00053 -0.00021 -0.00352 -0.00373 1.88591 A48 1.89789 0.00046 0.00028 0.00643 0.00669 1.90458 A49 1.91405 0.00109 0.00063 0.00031 0.00093 1.91499 A50 1.85288 -0.00063 -0.00010 -0.00110 -0.00125 1.85163 A51 1.87412 0.00006 -0.00014 -0.00263 -0.00276 1.87136 A52 1.95752 0.00042 -0.00000 0.00789 0.00791 1.96543 A53 1.91382 -0.00086 -0.00003 -0.00556 -0.00561 1.90821 A54 1.94854 -0.00004 -0.00034 0.00083 0.00050 1.94904 A55 2.00449 -0.00014 -0.00006 0.00569 0.00564 2.01014 A56 1.96806 -0.00011 -0.00001 -0.00074 -0.00073 1.96733 A57 1.94649 -0.00003 0.00017 -0.00156 -0.00141 1.94509 A58 1.75737 -0.00026 -0.00032 0.00381 0.00342 1.76079 A59 1.88409 0.00029 0.00003 -0.00280 -0.00275 1.88134 A60 1.89148 0.00028 0.00016 -0.00452 -0.00436 1.88711 A61 1.95778 -0.00006 -0.00006 -0.00120 -0.00125 1.95653 A62 1.87899 -0.00068 -0.00018 0.00475 0.00458 1.88357 A63 1.95121 0.00024 -0.00015 0.00189 0.00173 1.95293 A64 1.75534 0.00103 0.00016 -0.00003 0.00008 1.75542 A65 1.95817 -0.00039 0.00023 -0.00160 -0.00137 1.95680 A66 1.95220 -0.00010 0.00002 -0.00387 -0.00383 1.94837 A67 2.27866 -0.00002 -0.00019 -0.00028 -0.00053 2.27813 A68 1.86858 -0.00015 -0.00001 -0.00023 -0.00025 1.86833 A69 2.13549 0.00017 0.00020 0.00060 0.00087 2.13636 A70 2.10979 0.00018 0.00002 0.00066 0.00070 2.11048 A71 2.18719 -0.00019 -0.00003 0.00067 0.00065 2.18784 A72 1.98621 0.00001 0.00001 -0.00132 -0.00134 1.98487 A73 1.91612 0.00011 0.00000 0.00013 0.00012 1.91624 A74 2.26918 -0.00011 0.00007 -0.00097 -0.00095 2.26822 A75 2.09787 0.00001 -0.00009 0.00073 0.00061 2.09848 A76 2.20664 0.00029 0.00002 -0.00112 -0.00105 2.20559 A77 1.98369 -0.00013 0.00004 -0.00283 -0.00283 1.98087 A78 2.09285 -0.00016 -0.00006 0.00395 0.00384 2.09669 A79 1.97740 -0.00012 -0.00008 -0.00052 -0.00059 1.97680 A80 2.10202 0.00024 0.00010 -0.00086 -0.00077 2.10126 A81 2.20370 -0.00012 -0.00003 0.00132 0.00129 2.20499 D1 -1.88052 0.00027 -0.00742 -0.01015 -0.01751 -1.89803 D2 2.48849 -0.00071 -0.00645 -0.01668 -0.02311 2.46538 D3 0.23778 -0.00308 -0.00686 -0.02746 -0.03440 0.20339 D4 -2.96465 0.00035 0.00871 -0.12321 -0.11450 -3.07915 D5 -1.09657 -0.00173 0.00752 -0.09715 -0.08972 -1.18630 D6 1.18701 -0.00234 0.00815 -0.12243 -0.11418 1.07283 D7 2.65165 -0.00222 0.00309 -0.08236 -0.07925 2.57239 D8 0.76706 0.00039 0.00487 -0.09710 -0.09220 0.67486 D9 -1.44552 0.00337 0.00386 -0.06200 -0.05819 -1.50371 D10 -2.58759 -0.00201 -0.00052 0.07808 0.07754 -2.51006 D11 -0.74283 -0.00341 -0.00070 0.07581 0.07508 -0.66775 D12 1.55007 -0.00054 -0.00055 0.07797 0.07746 1.62753 D13 -2.69679 0.00333 -0.00867 0.13919 0.13050 -2.56629 D14 1.74842 -0.00206 -0.00938 0.13977 0.13042 1.87884 D15 -0.57215 0.00041 -0.00880 0.13523 0.12642 -0.44573 D16 0.84845 0.00068 0.00381 0.01359 0.01739 0.86584 D17 2.59659 0.00032 0.00328 0.03240 0.03569 2.63228 D18 -1.39620 -0.00189 0.00319 0.02633 0.02952 -1.36668 D19 -1.54813 0.00055 -0.01417 0.23175 0.21748 -1.33064 D20 2.87916 0.00024 -0.01376 0.22316 0.20941 3.08857 D21 0.68169 0.00053 -0.01423 0.22677 0.21265 0.89434 D22 1.18186 0.00039 0.01353 -0.24689 -0.23337 0.94848 D23 3.02966 -0.00063 0.01246 -0.23238 -0.21998 2.80968 D24 -0.96237 -0.00149 0.01229 -0.22285 -0.21049 -1.17286 D25 -2.39663 -0.00020 -0.00399 0.10096 0.09700 -2.29963 D26 1.99499 0.00058 -0.00407 0.10707 0.10297 2.09796 D27 -0.29432 0.00149 -0.00311 0.08913 0.08604 -0.20828 D28 1.65028 -0.00115 0.02341 -0.38750 -0.36407 1.28621 D29 -0.48686 -0.00095 0.02488 -0.40277 -0.37777 -0.86463 D30 -2.52971 -0.00025 0.02392 -0.38247 -0.35869 -2.88840 D31 1.40373 0.00040 0.00273 -0.07002 -0.06727 1.33646 D32 -2.87963 -0.00011 0.00227 -0.06179 -0.05954 -2.93917 D33 -0.74675 0.00015 0.00260 -0.06939 -0.06680 -0.81355 D34 -1.24786 0.00046 -0.00083 0.01308 0.01223 -1.23563 D35 3.12008 -0.00036 -0.00089 0.01110 0.01023 3.13031 D36 0.96931 0.00009 -0.00070 0.01148 0.01077 0.98008 D37 -2.51782 -0.00011 -0.00191 0.03768 0.03575 -2.48207 D38 -0.36809 -0.00019 -0.00171 0.02833 0.02662 -0.34147 D39 1.68221 0.00026 -0.00149 0.03859 0.03706 1.71927 D40 2.03133 0.00094 0.00171 -0.01607 -0.01438 2.01696 D41 -0.08699 0.00021 0.00142 -0.02505 -0.02365 -0.11064 D42 -2.17341 0.00055 0.00194 -0.02410 -0.02217 -2.19559 D43 0.34266 0.00019 0.00222 -0.02296 -0.02077 0.32189 D44 -1.70157 -0.00009 0.00249 -0.02587 -0.02333 -1.72490 D45 2.45963 -0.00002 0.00199 -0.02255 -0.02059 2.43904 D46 -2.87654 0.00009 0.00010 -0.00552 -0.00544 -2.88198 D47 1.36242 -0.00019 0.00038 -0.00843 -0.00800 1.35441 D48 -0.75956 -0.00013 -0.00012 -0.00512 -0.00527 -0.76483 D49 -0.09982 -0.00026 -0.00157 0.01635 0.01481 -0.08500 D50 3.07437 -0.00033 -0.00174 0.01321 0.01150 3.08587 D51 3.10737 -0.00012 0.00022 0.00182 0.00203 3.10940 D52 -0.00163 -0.00019 0.00005 -0.00132 -0.00129 -0.00292 D53 -3.07559 0.00035 0.00164 -0.01125 -0.00957 -3.08516 D54 0.07745 0.00027 0.00210 -0.00655 -0.00442 0.07303 D55 0.00467 0.00030 -0.00004 0.00276 0.00273 0.00740 D56 -3.12547 0.00022 0.00042 0.00746 0.00787 -3.11759 D57 -3.10504 0.00005 0.00195 -0.02339 -0.02145 -3.12649 D58 -0.00034 0.00013 0.00214 -0.01985 -0.01772 -0.01806 D59 -0.01553 -0.00035 -0.00330 0.03039 0.02719 0.01166 D60 3.08917 -0.00027 -0.00311 0.03393 0.03092 3.12009 D61 -0.02132 -0.00009 -0.00152 0.02094 0.01940 -0.00192 D62 3.11999 -0.00036 -0.00161 0.01137 0.00972 3.12970 D63 -3.11127 0.00035 0.00376 -0.03271 -0.02885 -3.14012 D64 0.03003 0.00008 0.00367 -0.04229 -0.03853 -0.00850 D65 -3.11869 -0.00001 -0.00079 0.01003 0.00925 -3.10944 D66 0.02619 -0.00014 -0.00063 0.00641 0.00578 0.03197 D67 0.00685 0.00009 0.00083 -0.01476 -0.01392 -0.00707 D68 -3.13443 0.00038 0.00093 -0.00464 -0.00366 -3.13809 D69 0.00436 0.00014 0.00002 0.00200 0.00200 0.00636 D70 3.13905 0.00034 0.00222 -0.01726 -0.01506 3.12399 D71 -0.00559 -0.00028 0.00001 -0.00295 -0.00293 -0.00852 D72 3.12375 -0.00019 -0.00048 -0.00799 -0.00846 3.11530 D73 0.69523 0.00108 -0.00123 0.04898 0.04775 0.74298 D74 2.74934 0.00126 -0.00094 0.05268 0.05172 2.80105 D75 -1.35860 0.00087 -0.00140 0.05527 0.05384 -1.30476 D76 2.84671 0.00001 -0.00268 0.05640 0.05377 2.90048 D77 -1.38237 0.00019 -0.00240 0.06011 0.05774 -1.32463 D78 0.79288 -0.00020 -0.00286 0.06269 0.05986 0.85274 D79 -1.32863 -0.00020 -0.00267 0.05526 0.05258 -1.27605 D80 0.72548 -0.00003 -0.00239 0.05896 0.05655 0.78203 D81 2.90073 -0.00041 -0.00285 0.06155 0.05867 2.95940 D82 2.78875 -0.00027 0.00101 -0.01443 -0.01343 2.77532 D83 0.66956 0.00011 0.00126 -0.01891 -0.01769 0.65187 D84 -1.31094 -0.00018 0.00121 -0.01460 -0.01339 -1.32434 D85 -1.41052 0.00037 0.00069 -0.01050 -0.00981 -1.42033 D86 2.75348 0.00075 0.00094 -0.01498 -0.01407 2.73940 D87 0.77297 0.00046 0.00089 -0.01067 -0.00977 0.76319 D88 0.70694 -0.00024 0.00092 -0.01934 -0.01843 0.68851 D89 -1.41225 0.00014 0.00117 -0.02382 -0.02269 -1.43494 D90 2.89043 -0.00015 0.00112 -0.01951 -0.01840 2.87203 D91 -1.49251 0.00038 -0.00035 0.00634 0.00599 -1.48653 D92 0.49996 0.00013 -0.00050 0.01130 0.01080 0.51076 D93 2.57724 0.00043 -0.00028 0.00606 0.00578 2.58303 D94 2.70047 -0.00078 -0.00105 0.00219 0.00114 2.70161 D95 -1.59025 -0.00103 -0.00120 0.00715 0.00595 -1.58430 D96 0.48704 -0.00074 -0.00098 0.00191 0.00093 0.48798 D97 0.54457 0.00006 -0.00076 0.00298 0.00221 0.54678 D98 2.53703 -0.00020 -0.00090 0.00795 0.00703 2.54406 D99 -1.66886 0.00010 -0.00068 0.00271 0.00201 -1.66685 D100 -0.78290 0.00009 -0.00031 -0.00352 -0.00382 -0.78672 D101 -2.83431 -0.00005 -0.00024 -0.00395 -0.00419 -2.83850 D102 1.36726 -0.00014 -0.00060 -0.00038 -0.00098 1.36628 D103 1.36186 -0.00029 -0.00057 0.00527 0.00469 1.36655 D104 -0.68955 -0.00044 -0.00051 0.00483 0.00432 -0.68522 D105 -2.77117 -0.00053 -0.00087 0.00841 0.00754 -2.76363 D106 -2.94644 0.00001 -0.00063 0.00228 0.00164 -2.94481 D107 1.28534 -0.00014 -0.00056 0.00184 0.00127 1.28660 D108 -0.79628 -0.00022 -0.00093 0.00542 0.00448 -0.79180 D109 -0.00161 0.00004 -0.00005 -0.00035 -0.00038 -0.00199 D110 -3.13708 -0.00013 -0.00199 0.01672 0.01476 -3.12232 D111 -3.11389 -0.00003 -0.00019 -0.00316 -0.00333 -3.11722 D112 0.03382 -0.00020 -0.00214 0.01391 0.01181 0.04563 D113 -0.03419 -0.00016 -0.00096 0.01097 0.01002 -0.02417 D114 3.09988 0.00005 0.00143 -0.01000 -0.00856 3.09132 D115 3.10395 -0.00003 -0.00113 0.01478 0.01367 3.11762 D116 -0.04516 0.00018 0.00126 -0.00619 -0.00491 -0.05008 Item Value Threshold Converged? Maximum Force 0.012771 0.002500 NO RMS Force 0.001493 0.001667 YES Maximum Displacement 0.997567 0.010000 NO RMS Displacement 0.183067 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.892600 0.000000 3 P 2.721819 5.285588 0.000000 4 O 1.597147 1.662157 4.051978 0.000000 5 O 1.644478 3.804099 1.647607 2.551218 0.000000 6 O 3.919010 1.598082 6.485310 2.454216 4.962997 7 O 1.572226 3.993462 3.167137 2.487879 2.561180 8 O 3.093413 1.595427 5.525797 2.549063 4.357065 9 O 3.259496 5.457854 1.600603 4.618955 2.565367 10 O 4.028053 6.241897 1.589730 5.063902 2.524820 11 O 8.949853 6.788170 11.031783 7.367277 9.403438 12 O 7.998039 5.573406 9.864600 6.460829 8.233530 13 O 5.419416 3.565277 7.431416 3.860728 5.799354 14 O 1.495108 3.159338 3.161320 2.585305 2.586710 15 O 3.718636 1.472131 5.577281 2.631193 4.080516 16 O 3.021683 5.885745 1.488543 4.455151 2.557356 17 O 8.140655 8.206903 9.765667 7.366407 8.747853 18 N 6.782833 5.513650 8.699599 5.368847 7.185719 19 N 4.875442 4.195816 7.040394 3.657852 5.643911 20 N 5.970462 6.153455 7.825365 5.254461 6.777620 21 N 8.198967 7.444527 9.929118 6.996546 8.588529 22 C 5.275992 2.628213 7.738143 3.763493 6.161367 23 C 6.697749 4.947864 8.641037 5.167029 7.037378 24 C 5.739913 3.265382 7.894709 4.164676 6.252866 25 C 7.591634 5.410331 9.754106 6.003119 8.122427 26 C 7.280602 4.762692 9.417681 5.697389 7.772073 27 C 6.082765 5.226949 8.070318 4.808162 6.649285 28 C 7.089810 7.006728 8.850734 6.217723 7.730746 29 C 7.072359 6.530612 8.898781 5.953872 7.601154 30 C 4.892029 4.868838 6.970665 4.038580 5.792277 31 C 8.013463 6.903944 9.787597 6.670215 8.336768 32 H 2.135635 4.854193 2.660400 3.315815 2.574317 33 H 2.645582 2.169781 4.830011 2.645078 3.870172 34 H 4.679133 7.053138 2.150786 5.762045 3.265784 35 H 2.869413 4.937337 2.154451 4.242920 2.692773 36 H 9.268078 7.275476 11.370334 7.712026 9.768427 37 H 8.037720 5.511902 9.840107 6.556566 8.235010 38 H 4.246458 3.206688 6.554392 2.863571 5.066431 39 H 5.670040 2.827467 8.101834 4.279626 6.574878 40 H 5.901785 3.478557 8.463323 4.416042 6.913334 41 H 7.250502 5.599168 8.943059 5.771429 7.360568 42 H 5.555420 3.072398 7.494786 4.075877 5.872634 43 H 7.457245 5.303699 9.797023 5.893395 8.193063 44 H 7.767440 5.069433 10.034489 6.208247 8.405403 45 H 4.137074 4.427694 6.313044 3.501586 5.230387 46 H 8.831461 7.560449 10.533709 7.445713 9.056712 6 7 8 9 10 6 O 0.000000 7 O 4.545729 0.000000 8 O 2.503596 4.135318 0.000000 9 O 6.865239 4.091303 5.371679 0.000000 10 O 7.450032 4.496544 6.733446 2.491634 0.000000 11 O 5.589002 9.306073 7.980411 11.731409 11.459082 12 O 4.907522 8.781331 6.849204 10.313329 10.165458 13 O 2.734116 5.913301 5.009887 8.144110 7.920047 14 O 4.398976 2.635940 2.652190 2.937571 4.584240 15 O 2.604167 5.034000 2.655984 5.623973 6.227145 16 O 6.855425 2.692924 5.990985 2.654215 2.637319 17 O 7.135179 7.191380 9.005925 11.050854 10.411789 18 N 4.388449 6.764719 6.807665 9.691767 9.154465 19 N 3.129675 4.576134 5.182161 8.022387 7.826227 20 N 5.202606 5.035744 6.815075 8.989769 8.672531 21 N 6.284942 7.786534 8.615094 11.117720 10.350786 22 C 1.443268 5.966299 3.510592 8.063026 8.574591 23 C 3.929331 7.012749 6.332648 9.457859 9.047461 24 C 2.461720 6.483347 4.551888 8.343873 8.466905 25 C 4.192710 7.982956 6.600694 10.416942 10.271454 26 C 3.812159 7.959699 5.925258 9.873328 9.924084 27 C 4.085398 5.810032 6.357724 9.125224 8.677298 28 C 5.934837 6.266285 7.851404 10.078558 9.531423 29 C 5.392448 6.548904 7.584531 10.074427 9.465792 30 C 3.946177 4.168805 5.560099 8.026124 7.882760 31 C 5.765960 7.853856 8.186401 10.879149 10.149684 32 H 5.507922 1.001348 4.981176 3.754321 3.957805 33 H 3.347856 3.801746 0.993988 4.512055 6.101757 34 H 8.178035 4.867698 7.536526 3.159093 0.972539 35 H 6.345192 3.803080 4.622331 0.976897 3.347603 36 H 5.974966 9.467007 8.435414 12.158128 11.826566 37 H 5.061191 8.969959 6.715249 10.149366 10.122852 38 H 2.161654 4.246843 4.270491 7.396157 7.377178 39 H 2.098659 6.533032 3.384119 8.217633 8.963454 40 H 2.003458 6.362983 4.148436 8.861922 9.366721 41 H 4.792777 7.630414 7.077077 9.789320 9.162800 42 H 2.832541 6.517740 4.425305 7.829505 7.959186 43 H 3.880814 7.727717 6.309231 10.447724 10.467715 44 H 4.064813 8.479619 5.994765 10.368782 10.642353 45 H 3.713968 3.318361 4.875509 7.276148 7.385309 46 H 6.459146 8.779131 8.904066 11.599091 10.792753 11 12 13 14 15 11 O 0.000000 12 O 2.706028 0.000000 13 O 3.605417 3.077910 0.000000 14 O 9.791048 8.648659 6.357116 0.000000 15 O 6.713926 4.968894 3.598414 3.933181 0.000000 16 O 11.457793 10.605172 7.915060 3.562174 6.479206 17 O 7.285649 8.887860 6.452434 9.374611 9.123473 18 N 3.213787 4.323382 2.340623 7.930442 5.843366 19 N 5.213939 5.761861 2.853553 6.005938 5.079665 20 N 6.976086 8.008101 5.189819 7.128147 7.225063 21 N 4.601518 6.361474 4.569578 9.459995 7.946045 22 C 4.529701 3.761994 2.434818 5.690811 3.008479 23 C 2.487353 2.896309 1.413851 7.706031 4.977974 24 C 3.649069 2.454213 1.445608 6.373266 3.084297 25 C 1.399863 2.382494 2.351684 8.403707 5.436404 26 C 2.445977 1.408206 2.393701 7.898603 4.495603 27 C 4.391954 5.407647 2.852826 7.267517 5.870796 28 C 6.445288 7.841551 5.289504 8.317995 7.910533 29 C 5.082086 6.518645 4.184894 8.315967 7.226067 30 C 6.455106 7.134281 4.212552 6.015717 5.964890 31 C 3.451068 5.120571 3.668886 9.224347 7.209196 32 H 10.139073 9.582019 6.712752 3.060069 5.764821 33 H 8.847913 7.632384 5.707148 1.813452 3.046213 34 H 12.074601 10.907523 8.568280 5.298713 7.115069 35 H 11.459857 10.073823 7.910458 2.162862 5.242552 36 H 0.970775 3.652133 4.041051 10.175554 7.351732 37 H 3.622839 0.969599 3.601257 8.554882 4.715068 38 H 5.145299 5.246929 2.286974 5.282776 4.087129 39 H 5.128588 4.011176 3.371126 5.819307 2.989751 40 H 4.213504 4.104321 2.824982 6.350610 4.066946 41 H 2.626934 2.743351 2.081222 8.303778 5.387410 42 H 4.434034 2.575448 2.054803 6.102336 2.413225 43 H 2.074373 3.315953 2.708691 8.214273 5.602919 44 H 2.888290 2.085461 3.310087 8.219718 4.867139 45 H 7.186692 7.586706 4.628524 5.151109 5.675151 46 H 3.106020 4.906820 4.113021 10.025139 7.692537 16 17 18 19 20 16 O 0.000000 17 O 9.211065 0.000000 18 N 8.871905 4.604954 0.000000 19 N 6.966789 4.076106 2.490348 0.000000 20 N 7.298071 2.305032 4.097990 2.381982 0.000000 21 N 9.827633 3.058081 2.256865 3.566460 3.764460 22 C 8.214728 7.590273 4.187568 3.729479 5.943559 23 C 9.041935 6.033858 1.456430 3.208425 5.266471 24 C 8.504182 7.618747 3.523475 3.872939 6.237258 25 C 10.173762 6.784149 2.516333 4.078841 6.075108 26 C 10.021964 8.039048 3.691999 4.771028 7.009731 27 C 8.044110 3.608385 1.374113 1.367829 2.740455 28 C 8.410175 1.218137 3.610431 2.859287 1.428583 29 C 8.700104 2.386329 2.219438 2.413272 2.422910 30 C 6.607245 3.469204 3.661208 1.381844 1.286694 31 C 9.880304 4.268757 1.397287 3.544905 4.497106 32 H 1.826726 7.643162 7.491025 5.370728 5.605975 33 H 5.321233 9.469681 7.493355 5.752853 7.226765 34 H 2.689807 10.519922 9.618330 8.266942 8.884519 35 H 2.949184 10.892793 9.515173 7.737454 8.741735 36 H 11.683420 6.670834 3.052691 5.130362 6.615578 37 H 10.684520 9.705079 5.162562 6.364868 8.679968 38 H 6.645973 5.088827 2.818491 1.014323 3.282268 39 H 8.675068 8.645392 5.228692 4.791032 6.954077 40 H 8.788722 7.085127 3.978035 3.545540 5.565120 41 H 9.437995 6.598988 2.077148 4.079325 6.032954 42 H 8.275669 8.444999 4.332558 4.600610 6.980725 43 H 10.093039 6.331420 2.639237 3.696241 5.542167 44 H 10.629540 8.639273 4.532565 5.392481 7.563565 45 H 5.877852 4.365915 4.544873 2.074958 2.063743 46 H 10.721646 5.189931 2.157795 4.538144 5.576348 21 22 23 24 25 21 N 0.000000 22 C 6.247773 0.000000 23 C 3.641268 3.391467 0.000000 24 C 5.760235 1.531237 2.346709 0.000000 25 C 4.398193 3.192558 1.545101 2.373668 0.000000 26 C 5.792753 2.562662 2.376060 1.548842 1.536720 27 C 2.264551 4.285501 2.569460 4.047393 3.518697 28 C 2.579931 6.409262 4.987989 6.447100 5.791232 29 C 1.382008 5.613193 3.652747 5.389814 4.502184 30 C 4.071314 4.788565 4.561911 5.164555 5.374560 31 C 1.304375 5.513458 2.529946 4.799234 3.303964 32 H 8.386312 6.915891 7.784772 7.347593 8.840454 33 H 9.240529 4.439514 7.067776 5.359713 7.461765 34 H 10.638573 9.336189 9.627074 9.217440 10.911597 35 H 10.996877 7.561774 9.260476 8.000889 10.110850 36 H 3.991572 5.038186 2.786552 4.303181 1.934554 37 H 7.265832 3.907950 3.711746 2.709982 3.236952 38 H 4.363362 2.878037 3.055988 3.115992 3.860376 39 H 7.305954 1.094421 4.311900 2.167397 3.906183 40 H 5.835542 1.092094 3.414486 2.189956 2.944174 41 H 3.953328 4.238270 1.096873 2.941084 2.168170 42 H 6.586571 2.156333 3.094792 1.093723 3.293673 43 H 4.310972 2.944204 2.154835 2.683987 1.102303 44 H 6.530324 2.646392 3.350251 2.211933 2.195160 45 H 5.156154 4.800927 5.240195 5.402163 5.997750 46 H 2.132579 6.022830 2.791131 5.116564 3.366541 26 27 28 29 30 26 C 0.000000 27 C 4.564204 0.000000 28 C 6.958515 2.472124 0.000000 29 C 5.741607 1.386011 1.464836 0.000000 30 C 6.098068 2.325190 2.372722 2.706162 0.000000 31 C 4.679801 2.194075 3.573994 2.134793 4.443340 32 H 8.830750 6.532120 6.807009 7.169676 4.886360 33 H 6.788251 6.978768 8.339686 8.164113 6.001322 34 H 10.661491 9.082021 9.724073 9.754741 8.211088 35 H 9.535108 8.913461 9.892452 9.905678 7.725535 36 H 3.268915 4.155163 5.939519 4.605122 6.261018 37 H 1.950687 6.162728 8.621672 7.342269 7.721847 38 H 4.232820 2.099402 3.872773 3.342389 2.099452 39 H 2.941680 5.377331 7.471262 6.696816 5.779586 40 H 2.730397 3.998678 5.959113 5.208322 4.524355 41 H 2.782848 3.326719 5.628670 4.230810 5.403265 42 H 2.201432 4.862412 7.258498 6.218558 5.854328 43 H 2.151844 3.274159 5.345975 4.215207 4.863214 44 H 1.100254 5.287254 7.574738 6.436590 6.638464 45 H 6.505368 3.284527 3.369324 3.796572 1.092099 46 H 4.722588 3.222071 4.603092 3.192959 5.508348 31 32 33 34 35 31 C 0.000000 32 H 8.510757 0.000000 33 H 8.861841 4.520846 0.000000 34 H 10.531042 4.175885 6.901673 0.000000 35 H 10.754916 3.640591 3.705925 4.030672 0.000000 36 H 2.970028 10.288604 9.300817 12.388785 11.888725 37 H 6.039800 9.762691 7.466279 10.915512 9.897236 38 H 4.090392 5.117503 4.880886 7.917023 7.065111 39 H 6.529358 7.477249 4.331539 9.783725 7.652059 40 H 5.198112 7.340062 5.106872 10.078855 8.329818 41 H 2.722498 8.327523 7.755834 9.725660 9.683997 42 H 5.593113 7.321106 5.126155 8.762768 7.532419 43 H 3.461460 8.630865 7.211257 11.095315 10.064312 44 H 5.483761 9.395740 6.916093 11.413295 9.945297 45 H 5.457436 4.088229 5.218680 7.732308 6.906056 46 H 1.082879 9.427815 9.602535 11.190644 11.504212 36 37 38 39 40 36 H 0.000000 37 H 4.581115 0.000000 38 H 5.245610 5.734050 0.000000 39 H 5.731125 3.915148 3.911874 0.000000 40 H 4.568713 4.414362 2.905495 1.772542 0.000000 41 H 3.005472 3.570475 3.950655 5.061484 4.398269 42 H 5.176243 2.491204 3.758415 2.425010 3.074496 43 H 2.242007 4.060767 3.543438 3.700008 2.341807 44 H 3.670739 2.320506 4.825706 2.695489 2.640929 45 H 7.083399 8.067700 2.352946 5.680562 4.635008 46 H 2.613550 5.855407 4.972558 6.966405 5.747952 41 42 43 44 45 41 H 0.000000 42 H 3.403490 0.000000 43 H 3.048918 3.747336 0.000000 44 H 3.842183 2.805955 2.420804 0.000000 45 H 6.106711 5.986308 5.455108 6.968116 0.000000 46 H 2.630351 5.845826 3.759928 5.535665 6.503781 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.084523 0.111131 -0.526846 2 15 0 1.017776 -1.874042 -0.920267 3 15 0 5.163086 0.680937 1.135440 4 8 0 1.574007 -0.393904 -0.407855 5 8 0 3.627193 0.094812 1.025427 6 8 0 -0.417775 -1.395382 -1.434023 7 8 0 2.933221 1.630031 -0.903600 8 8 0 1.829399 -2.112604 -2.272947 9 8 0 6.081865 -0.511805 0.592174 10 8 0 5.433432 0.644952 2.701601 11 8 0 -5.580343 -1.781637 0.672074 12 8 0 -3.724023 -3.588480 1.454369 13 8 0 -2.038621 -1.111375 0.749457 14 8 0 3.934594 -0.757788 -1.397309 15 8 0 1.015737 -2.909028 0.126619 16 8 0 5.233421 1.998971 0.447254 17 8 0 -3.391847 5.041996 -0.642918 18 7 0 -3.531847 0.688224 0.850626 19 7 0 -1.625342 1.368816 -0.599845 20 7 0 -1.663336 3.653359 -1.273088 21 7 0 -4.557187 2.696894 0.936429 22 6 0 -1.545907 -2.288822 -1.323992 23 6 0 -3.360373 -0.738823 1.085835 24 6 0 -2.028654 -2.414497 0.123711 25 6 0 -4.267693 -1.631149 0.209557 26 6 0 -3.478636 -2.949747 0.223577 27 6 0 -2.790778 1.560353 0.090104 28 6 0 -2.884932 3.935687 -0.588367 29 6 0 -3.425408 2.791129 0.148938 30 6 0 -1.132592 2.481371 -1.254759 31 6 0 -4.591587 1.456748 1.339230 32 1 0 3.685993 2.160250 -0.510025 33 1 0 2.803726 -1.959427 -2.149511 34 1 0 5.803614 1.484117 3.025019 35 1 0 5.796105 -0.798783 -0.296822 36 1 0 -6.067034 -0.967803 0.464203 37 1 0 -3.239835 -4.428314 1.473374 38 1 0 -1.144887 0.476118 -0.633059 39 1 0 -1.301061 -3.276422 -1.727047 40 1 0 -2.298378 -1.831326 -1.969867 41 1 0 -3.574440 -0.937223 2.143163 42 1 0 -1.328169 -3.038409 0.686102 43 1 0 -4.245556 -1.229200 -0.816610 44 1 0 -3.743590 -3.590105 -0.630999 45 1 0 -0.196053 2.295328 -1.784817 46 1 0 -5.329932 1.016181 1.997542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1766535 0.0734548 0.0592464 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4156.5052364224 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50227207 A.U. after 14 cycles Convg = 0.3765D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022468915 RMS 0.002505979 Step number 50 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.94D-01 RLast= 9.53D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00531 0.00302 0.00315 0.00436 0.00637 Eigenvalues --- 0.00978 0.01114 0.01217 0.01327 0.01367 Eigenvalues --- 0.01792 0.01967 0.02206 0.02306 0.02382 Eigenvalues --- 0.02448 0.02670 0.02853 0.02890 0.03261 Eigenvalues --- 0.03311 0.03664 0.04073 0.04359 0.04481 Eigenvalues --- 0.04754 0.04987 0.05313 0.05352 0.05490 Eigenvalues --- 0.05498 0.05635 0.05778 0.05937 0.06072 Eigenvalues --- 0.06582 0.07095 0.07423 0.07651 0.08048 Eigenvalues --- 0.09025 0.09777 0.11981 0.12493 0.13014 Eigenvalues --- 0.13587 0.13910 0.14246 0.14805 0.15397 Eigenvalues --- 0.15555 0.15612 0.15844 0.15954 0.15969 Eigenvalues --- 0.16005 0.16017 0.16055 0.16165 0.16387 Eigenvalues --- 0.16826 0.17085 0.17410 0.17898 0.18684 Eigenvalues --- 0.19990 0.20273 0.21106 0.21656 0.21937 Eigenvalues --- 0.22116 0.22623 0.22934 0.23767 0.24316 Eigenvalues --- 0.24939 0.24970 0.25017 0.25257 0.25587 Eigenvalues --- 0.25865 0.26977 0.27470 0.27797 0.29632 Eigenvalues --- 0.32809 0.33912 0.34076 0.34239 0.34268 Eigenvalues --- 0.34299 0.34392 0.35726 0.38157 0.39480 Eigenvalues --- 0.39880 0.41276 0.41661 0.42782 0.44231 Eigenvalues --- 0.45747 0.47046 0.49548 0.51012 0.51109 Eigenvalues --- 0.51498 0.52351 0.54672 0.55275 0.56496 Eigenvalues --- 0.57422 0.58825 0.61124 0.61529 0.64013 Eigenvalues --- 0.66738 0.69608 0.76379 0.77117 0.78658 Eigenvalues --- 0.82396 0.87265 0.93476 0.93914 0.95437 Eigenvalues --- 0.96222 0.98966 0.99127 0.99875 1.00714 Eigenvalues --- 1.02291 1.781331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.005309 Eigenvector: 1 R1 -0.01661 R2 -0.02817 R3 0.02069 R4 0.00717 R5 0.03020 R6 0.01008 R7 -0.02762 R8 -0.00011 R9 0.01257 R10 -0.00553 R11 0.00161 R12 -0.00816 R13 -0.02192 R14 -0.02347 R15 0.00855 R16 -0.00479 R17 -0.00115 R18 -0.00043 R19 -0.00045 R20 0.00081 R21 0.00031 R22 0.00486 R23 -0.00792 R24 -0.00016 R25 -0.00401 R26 0.00241 R27 -0.00026 R28 -0.00035 R29 -0.00619 R30 -0.00083 R31 0.00299 R32 -0.00004 R33 -0.00039 R34 -0.00018 R35 0.00438 R36 -0.00005 R37 0.00144 R38 -0.00281 R39 -0.00013 R40 0.00964 R41 0.00090 R42 0.00943 R43 -0.00040 R44 -0.00154 R45 -0.00046 R46 0.00045 R47 0.00389 R48 -0.00084 A1 0.00962 A2 -0.01203 A3 -0.01018 A4 0.00887 A5 0.02577 A6 -0.01944 A7 -0.03236 A8 -0.00600 A9 0.00452 A10 0.02334 A11 -0.00223 A12 0.00613 A13 0.01139 A14 -0.02519 A15 -0.00908 A16 -0.00409 A17 -0.00535 A18 0.02831 A19 -0.05945 A20 -0.02539 A21 0.02136 A22 -0.00228 A23 -0.02753 A24 0.01458 A25 -0.00137 A26 0.00162 A27 0.00070 A28 0.00387 A29 0.00046 A30 0.00282 A31 -0.00161 A32 0.00250 A33 -0.00585 A34 0.00329 A35 -0.00039 A36 -0.00027 A37 0.01936 A38 0.02239 A39 -0.01527 A40 -0.01146 A41 -0.01336 A42 -0.00168 A43 -0.00979 A44 -0.00522 A45 0.00457 A46 0.02733 A47 -0.00216 A48 -0.01451 A49 0.01054 A50 -0.00141 A51 -0.00383 A52 -0.03025 A53 0.01900 A54 0.00659 A55 0.00099 A56 -0.00221 A57 0.00125 A58 -0.00403 A59 0.00043 A60 0.00340 A61 0.00594 A62 -0.00546 A63 -0.00410 A64 -0.00002 A65 -0.00098 A66 0.00507 A67 -0.00078 A68 0.00042 A69 -0.00008 A70 -0.00144 A71 0.00179 A72 -0.00035 A73 0.00015 A74 0.00142 A75 -0.00086 A76 -0.00040 A77 0.00346 A78 -0.00302 A79 0.00138 A80 -0.00105 A81 -0.00039 D1 0.27828 D2 0.26954 D3 0.31033 D4 -0.20234 D5 -0.20880 D6 -0.20962 D7 0.11413 D8 0.10504 D9 0.07675 D10 -0.29116 D11 -0.27690 D12 -0.27055 D13 -0.03733 D14 -0.02671 D15 -0.05406 D16 -0.03524 D17 -0.06485 D18 -0.04052 D19 0.18524 D20 0.19453 D21 0.18064 D22 0.13065 D23 0.10567 D24 0.13681 D25 -0.00984 D26 -0.01298 D27 -0.02403 D28 -0.10940 D29 -0.12465 D30 -0.12459 D31 -0.00512 D32 -0.01125 D33 -0.00749 D34 -0.00145 D35 -0.00134 D36 -0.00128 D37 -0.05681 D38 -0.03266 D39 -0.05066 D40 -0.00110 D41 0.03018 D42 0.02519 D43 -0.03287 D44 -0.03664 D45 -0.03444 D46 0.00880 D47 0.00503 D48 0.00723 D49 0.02922 D50 0.04647 D51 -0.00623 D52 0.01102 D53 -0.04494 D54 -0.04135 D55 -0.01210 D56 -0.00851 D57 0.04772 D58 0.02818 D59 0.02611 D60 0.00658 D61 -0.01668 D62 -0.01140 D63 0.00464 D64 0.00992 D65 -0.01104 D66 0.00656 D67 -0.00066 D68 -0.00629 D69 -0.00028 D70 0.03549 D71 0.00772 D72 0.00387 D73 -0.11127 D74 -0.12501 D75 -0.12385 D76 -0.07709 D77 -0.09082 D78 -0.08967 D79 -0.09606 D80 -0.10979 D81 -0.10864 D82 0.01478 D83 0.01966 D84 0.01749 D85 0.01467 D86 0.01956 D87 0.01738 D88 0.01967 D89 0.02456 D90 0.02238 D91 -0.01240 D92 -0.01636 D93 -0.01090 D94 -0.00705 D95 -0.01101 D96 -0.00555 D97 -0.01438 D98 -0.01834 D99 -0.01288 D100 0.00453 D101 -0.00003 D102 -0.00108 D103 0.00207 D104 -0.00249 D105 -0.00354 D106 0.00197 D107 -0.00259 D108 -0.00364 D109 -0.00710 D110 -0.03886 D111 0.00845 D112 -0.02332 D113 -0.01544 D114 0.02353 D115 -0.03394 D116 0.00503 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.09276330 RMS(Int)= 0.00202005 Iteration 2 RMS(Cart)= 0.00500986 RMS(Int)= 0.00004215 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00004206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01817 0.00266 0.00000 -0.00163 -0.00163 3.01654 R2 3.10761 -0.00020 0.00000 -0.01132 -0.01132 3.09629 R3 2.97108 0.00390 0.00000 0.00962 0.00962 2.98069 R4 2.82534 -0.00030 0.00000 -0.00057 -0.00057 2.82478 R5 3.14102 0.00644 0.00000 0.00739 0.00739 3.14841 R6 3.01994 0.00596 0.00000 0.00918 0.00918 3.02911 R7 3.01492 -0.00393 0.00000 -0.00951 -0.00951 3.00541 R8 2.78192 0.00041 0.00000 -0.00018 -0.00018 2.78174 R9 3.11353 0.00554 0.00000 0.00182 0.00182 3.11534 R10 3.02470 -0.00752 0.00000 -0.00445 -0.00445 3.02025 R11 3.00415 -0.00218 0.00000 0.00052 0.00052 3.00467 R12 2.81294 -0.00005 0.00000 -0.00414 -0.00414 2.80880 R13 2.72738 0.00608 0.00000 -0.00184 -0.00184 2.72554 R14 1.89227 -0.00469 0.00000 -0.01104 -0.01104 1.88123 R15 1.87836 -0.00389 0.00000 -0.00127 -0.00127 1.87709 R16 1.84607 0.00468 0.00000 0.00094 0.00094 1.84701 R17 1.83783 0.00011 0.00000 -0.00004 -0.00004 1.83779 R18 2.64536 0.00143 0.00000 0.00183 0.00183 2.64718 R19 1.83450 -0.00014 0.00000 -0.00017 -0.00017 1.83433 R20 2.66112 0.00222 0.00000 0.00372 0.00372 2.66484 R21 1.83228 0.00006 0.00000 0.00017 0.00017 1.83244 R22 2.67179 0.00159 0.00000 0.00349 0.00348 2.67527 R23 2.73180 0.00050 0.00000 0.00073 0.00073 2.73254 R24 2.30195 -0.00022 0.00000 -0.00026 -0.00026 2.30169 R25 2.75225 -0.00059 0.00000 -0.00126 -0.00126 2.75100 R26 2.59670 -0.00013 0.00000 -0.00067 -0.00067 2.59603 R27 2.64049 -0.00069 0.00000 -0.00005 -0.00007 2.64042 R28 2.58482 0.00056 0.00000 0.00078 0.00081 2.58563 R29 2.61131 -0.00162 0.00000 -0.00036 -0.00034 2.61096 R30 1.91679 -0.00089 0.00000 -0.00040 -0.00040 1.91639 R31 2.69963 0.00119 0.00000 0.00141 0.00138 2.70101 R32 2.43150 0.00061 0.00000 -0.00008 -0.00009 2.43141 R33 2.61162 0.00022 0.00000 0.00066 0.00067 2.61229 R34 2.46491 0.00030 0.00000 0.00020 0.00018 2.46509 R35 2.89362 0.00139 0.00000 0.00398 0.00398 2.89760 R36 2.06816 0.00033 0.00000 0.00080 0.00080 2.06896 R37 2.06376 0.00035 0.00000 0.00165 0.00165 2.06541 R38 2.91982 -0.00012 0.00000 -0.00232 -0.00232 2.91750 R39 2.07279 -0.00006 0.00000 -0.00027 -0.00027 2.07252 R40 2.92689 -0.00110 0.00000 -0.00059 -0.00058 2.92631 R41 2.06684 -0.00109 0.00000 -0.00110 -0.00110 2.06574 R42 2.90398 -0.00093 0.00000 0.00021 0.00021 2.90419 R43 2.08305 -0.00063 0.00000 -0.00096 -0.00096 2.08209 R44 2.07918 0.00004 0.00000 -0.00050 -0.00050 2.07868 R45 2.61918 -0.00040 0.00000 -0.00074 -0.00071 2.61847 R46 2.76814 0.00054 0.00000 0.00093 0.00091 2.76905 R47 2.06377 -0.00138 0.00000 -0.00067 -0.00067 2.06309 R48 2.04634 -0.00004 0.00000 -0.00012 -0.00012 2.04623 A1 1.81176 -0.00297 0.00000 -0.00636 -0.00637 1.80538 A2 1.80526 -0.00359 0.00000 -0.00252 -0.00254 1.80273 A3 1.97940 0.00463 0.00000 0.00525 0.00525 1.98465 A4 1.84163 0.00473 0.00000 -0.00277 -0.00278 1.83886 A5 1.93496 -0.00374 0.00000 0.01025 0.01025 1.94521 A6 2.06765 0.00057 0.00000 -0.00524 -0.00524 2.06242 A7 1.70419 -0.00292 0.00000 -0.01317 -0.01316 1.69103 A8 1.79701 0.00731 0.00000 0.00955 0.00955 1.80656 A9 1.99029 -0.00215 0.00000 -0.00237 -0.00236 1.98793 A10 1.80205 -0.00407 0.00000 -0.00092 -0.00089 1.80116 A11 2.02412 0.00388 0.00000 0.00859 0.00857 2.03269 A12 2.09268 -0.00198 0.00000 -0.00328 -0.00328 2.08940 A13 1.82073 0.00027 0.00000 0.00671 0.00671 1.82745 A14 1.78878 -0.00165 0.00000 -0.01376 -0.01375 1.77502 A15 1.90516 0.00259 0.00000 0.00017 0.00017 1.90534 A16 1.79250 0.00088 0.00000 0.00097 0.00099 1.79349 A17 2.06665 -0.00020 0.00000 -0.00278 -0.00279 2.06385 A18 2.05723 -0.00197 0.00000 0.00719 0.00718 2.06441 A19 2.18353 0.01309 0.00000 -0.00089 -0.00089 2.18264 A20 1.94671 0.02247 0.00000 0.04168 0.04168 1.98839 A21 2.08545 0.01114 0.00000 0.03042 0.03042 2.11587 A22 1.92305 -0.00016 0.00000 0.00773 0.00773 1.93078 A23 1.95016 0.00100 0.00000 -0.00884 -0.00884 1.94132 A24 1.93892 -0.00111 0.00000 0.00535 0.00535 1.94428 A25 1.95284 -0.00021 0.00000 -0.00060 -0.00060 1.95224 A26 1.88519 -0.00009 0.00000 0.00023 0.00023 1.88542 A27 1.89968 -0.00056 0.00000 -0.00311 -0.00311 1.89658 A28 1.92512 -0.00031 0.00000 -0.00026 -0.00034 1.92478 A29 2.27545 0.00030 0.00000 0.00015 0.00014 2.27558 A30 2.17942 -0.00048 0.00000 -0.00083 -0.00084 2.17858 A31 1.82707 0.00018 0.00000 0.00043 0.00043 1.82750 A32 2.01545 0.00053 0.00000 -0.00033 -0.00053 2.01492 A33 2.14521 -0.00127 0.00000 -0.00578 -0.00610 2.13911 A34 2.12252 0.00074 0.00000 0.00597 0.00564 2.12816 A35 2.12457 -0.00076 0.00000 0.00010 0.00010 2.12467 A36 1.83630 -0.00021 0.00000 -0.00036 -0.00033 1.83597 A37 1.94907 0.00550 0.00000 0.01320 0.01321 1.96228 A38 1.93443 -0.00306 0.00000 -0.00492 -0.00495 1.92947 A39 1.80715 -0.00078 0.00000 0.00332 0.00339 1.81054 A40 1.92267 0.00052 0.00000 0.00141 0.00138 1.92405 A41 1.95660 -0.00318 0.00000 -0.01483 -0.01483 1.94177 A42 1.89059 0.00073 0.00000 0.00137 0.00135 1.89194 A43 1.90692 0.00027 0.00000 -0.00294 -0.00291 1.90401 A44 1.83575 -0.00034 0.00000 -0.00280 -0.00283 1.83292 A45 1.94349 -0.00007 0.00000 0.00124 0.00123 1.94472 A46 1.98793 0.00062 0.00000 0.00927 0.00928 1.99721 A47 1.88591 -0.00067 0.00000 -0.00458 -0.00460 1.88131 A48 1.90458 0.00022 0.00000 0.00001 0.00003 1.90461 A49 1.91499 0.00036 0.00000 0.00561 0.00559 1.92058 A50 1.85163 -0.00024 0.00000 -0.00289 -0.00290 1.84872 A51 1.87136 0.00001 0.00000 -0.00184 -0.00186 1.86950 A52 1.96543 -0.00030 0.00000 -0.00728 -0.00725 1.95818 A53 1.90821 0.00020 0.00000 0.00707 0.00706 1.91527 A54 1.94904 -0.00002 0.00000 -0.00061 -0.00061 1.94844 A55 2.01014 -0.00037 0.00000 0.00012 0.00012 2.01026 A56 1.96733 0.00004 0.00000 -0.00050 -0.00048 1.96685 A57 1.94509 0.00002 0.00000 0.00151 0.00150 1.94659 A58 1.76079 -0.00009 0.00000 -0.00434 -0.00437 1.75641 A59 1.88134 0.00026 0.00000 0.00064 0.00065 1.88200 A60 1.88711 0.00016 0.00000 0.00227 0.00227 1.88938 A61 1.95653 -0.00017 0.00000 -0.00043 -0.00042 1.95610 A62 1.88357 -0.00073 0.00000 -0.00325 -0.00325 1.88032 A63 1.95293 0.00023 0.00000 -0.00225 -0.00226 1.95068 A64 1.75542 0.00093 0.00000 0.00276 0.00274 1.75816 A65 1.95680 -0.00017 0.00000 0.00214 0.00214 1.95895 A66 1.94837 -0.00008 0.00000 0.00137 0.00137 1.94974 A67 2.27813 0.00018 0.00000 -0.00143 -0.00149 2.27663 A68 1.86833 0.00002 0.00000 -0.00002 -0.00001 1.86832 A69 2.13636 -0.00020 0.00000 0.00133 0.00138 2.13773 A70 2.11048 0.00001 0.00000 -0.00013 -0.00012 2.11036 A71 2.18784 -0.00015 0.00000 0.00007 0.00007 2.18791 A72 1.98487 0.00014 0.00000 0.00006 0.00004 1.98491 A73 1.91624 -0.00001 0.00000 0.00022 0.00017 1.91641 A74 2.26822 0.00011 0.00000 0.00090 0.00077 2.26899 A75 2.09848 -0.00009 0.00000 -0.00060 -0.00070 2.09778 A76 2.20559 0.00039 0.00000 0.00005 0.00009 2.20568 A77 1.98087 0.00014 0.00000 0.00139 0.00137 1.98223 A78 2.09669 -0.00054 0.00000 -0.00144 -0.00147 2.09522 A79 1.97680 0.00001 0.00000 -0.00025 -0.00026 1.97654 A80 2.10126 0.00037 0.00000 0.00071 0.00071 2.10196 A81 2.20499 -0.00038 0.00000 -0.00059 -0.00059 2.20440 D1 -1.89803 0.00025 0.00000 0.00212 0.00213 -1.89590 D2 2.46538 -0.00262 0.00000 0.00818 0.00817 2.47355 D3 0.20339 -0.00372 0.00000 0.01329 0.01330 0.21669 D4 -3.07915 0.00047 0.00000 0.01812 0.01811 -3.06104 D5 -1.18630 -0.00291 0.00000 0.01200 0.01201 -1.17429 D6 1.07283 -0.00129 0.00000 0.01027 0.01027 1.08310 D7 2.57239 -0.00083 0.00000 0.01142 0.01142 2.58381 D8 0.67486 0.00212 0.00000 0.02028 0.02027 0.69514 D9 -1.50371 0.00269 0.00000 0.01262 0.01263 -1.49108 D10 -2.51006 -0.00165 0.00000 -0.06093 -0.06089 -2.57095 D11 -0.66775 -0.00523 0.00000 -0.06359 -0.06362 -0.73137 D12 1.62753 -0.00347 0.00000 -0.06189 -0.06190 1.56562 D13 -2.56629 0.00418 0.00000 -0.03623 -0.03620 -2.60250 D14 1.87884 -0.00182 0.00000 -0.04234 -0.04234 1.83650 D15 -0.44573 0.00145 0.00000 -0.04377 -0.04380 -0.48953 D16 0.86584 0.00029 0.00000 0.00092 0.00092 0.86676 D17 2.63228 -0.00188 0.00000 -0.01064 -0.01064 2.62164 D18 -1.36668 -0.00193 0.00000 -0.00208 -0.00208 -1.36877 D19 -1.33064 -0.00033 0.00000 -0.03670 -0.03672 -1.36736 D20 3.08857 -0.00082 0.00000 -0.03523 -0.03520 3.05337 D21 0.89434 0.00112 0.00000 -0.03572 -0.03573 0.85861 D22 0.94848 0.00124 0.00000 0.06670 0.06670 1.01518 D23 2.80968 -0.00016 0.00000 0.05428 0.05428 2.86396 D24 -1.17286 -0.00221 0.00000 0.06293 0.06293 -1.10994 D25 -2.29963 0.00062 0.00000 -0.02661 -0.02660 -2.32623 D26 2.09796 0.00057 0.00000 -0.02984 -0.02983 2.06813 D27 -0.20828 0.00157 0.00000 -0.03252 -0.03255 -0.24083 D28 1.28621 0.00338 0.00000 0.16251 0.16249 1.44870 D29 -0.86463 0.00099 0.00000 0.15482 0.15482 -0.70981 D30 -2.88840 0.00195 0.00000 0.15366 0.15368 -2.73472 D31 1.33646 0.00050 0.00000 0.01382 0.01384 1.35030 D32 -2.93917 0.00017 0.00000 0.00792 0.00791 -2.93126 D33 -0.81355 0.00042 0.00000 0.01163 0.01163 -0.80193 D34 -1.23563 0.00042 0.00000 -0.00628 -0.00629 -1.24192 D35 3.13031 -0.00021 0.00000 -0.00756 -0.00754 3.12277 D36 0.98008 0.00023 0.00000 -0.00556 -0.00557 0.97452 D37 -2.48207 -0.00106 0.00000 -0.02662 -0.02663 -2.50870 D38 -0.34147 -0.00037 0.00000 -0.01882 -0.01883 -0.36030 D39 1.71927 -0.00035 0.00000 -0.01982 -0.01983 1.69944 D40 2.01696 0.00024 0.00000 0.00773 0.00772 2.02467 D41 -0.11064 0.00054 0.00000 0.01506 0.01505 -0.09559 D42 -2.19559 0.00068 0.00000 0.01820 0.01818 -2.17740 D43 0.32189 0.00028 0.00000 0.00511 0.00508 0.32698 D44 -1.72490 0.00013 0.00000 0.00486 0.00487 -1.72003 D45 2.43904 -0.00006 0.00000 0.00209 0.00209 2.44114 D46 -2.88198 0.00012 0.00000 -0.00124 -0.00126 -2.88323 D47 1.35441 -0.00002 0.00000 -0.00149 -0.00147 1.35294 D48 -0.76483 -0.00021 0.00000 -0.00426 -0.00425 -0.76908 D49 -0.08500 -0.00034 0.00000 -0.00621 -0.00619 -0.09119 D50 3.08587 -0.00038 0.00000 -0.00145 -0.00147 3.08440 D51 3.10940 -0.00019 0.00000 -0.00079 -0.00077 3.10862 D52 -0.00292 -0.00023 0.00000 0.00396 0.00395 0.00103 D53 -3.08516 0.00040 0.00000 0.00144 0.00144 -3.08372 D54 0.07303 0.00033 0.00000 0.00885 0.00886 0.08189 D55 0.00740 0.00029 0.00000 -0.00356 -0.00355 0.00385 D56 -3.11759 0.00022 0.00000 0.00386 0.00387 -3.11373 D57 -3.12649 0.00030 0.00000 0.02841 0.02838 -3.09812 D58 -0.01806 0.00034 0.00000 0.02300 0.02299 0.00494 D59 0.01166 -0.00051 0.00000 -0.01534 -0.01521 -0.00356 D60 3.12009 -0.00047 0.00000 -0.02075 -0.02060 3.09950 D61 -0.00192 -0.00038 0.00000 -0.01547 -0.01547 -0.01739 D62 3.12970 -0.00042 0.00000 -0.01625 -0.01629 3.11341 D63 -3.14012 0.00043 0.00000 0.02769 0.02784 -3.11228 D64 -0.00850 0.00038 0.00000 0.02690 0.02702 0.01852 D65 -3.10944 -0.00023 0.00000 -0.00785 -0.00787 -3.11730 D66 0.03197 -0.00018 0.00000 -0.00332 -0.00334 0.02863 D67 -0.00707 0.00031 0.00000 0.00610 0.00613 -0.00094 D68 -3.13809 0.00035 0.00000 0.00692 0.00699 -3.13110 D69 0.00636 0.00006 0.00000 0.00109 0.00109 0.00745 D70 3.12399 0.00044 0.00000 0.02700 0.02698 -3.13221 D71 -0.00852 -0.00022 0.00000 0.00156 0.00155 -0.00697 D72 3.11530 -0.00013 0.00000 -0.00637 -0.00636 3.10893 D73 0.74298 0.00041 0.00000 -0.02675 -0.02676 0.71622 D74 2.80105 0.00016 0.00000 -0.03122 -0.03125 2.76980 D75 -1.30476 0.00008 0.00000 -0.03191 -0.03196 -1.33672 D76 2.90048 0.00073 0.00000 -0.02276 -0.02273 2.87774 D77 -1.32463 0.00048 0.00000 -0.02723 -0.02723 -1.35186 D78 0.85274 0.00040 0.00000 -0.02792 -0.02794 0.82480 D79 -1.27605 -0.00011 0.00000 -0.02995 -0.02990 -1.30595 D80 0.78203 -0.00036 0.00000 -0.03442 -0.03440 0.74763 D81 2.95940 -0.00045 0.00000 -0.03512 -0.03511 2.92429 D82 2.77532 -0.00015 0.00000 0.01039 0.01038 2.78570 D83 0.65187 0.00005 0.00000 0.01384 0.01382 0.66569 D84 -1.32434 -0.00018 0.00000 0.01298 0.01298 -1.31136 D85 -1.42033 0.00031 0.00000 0.01014 0.01013 -1.41019 D86 2.73940 0.00051 0.00000 0.01360 0.01358 2.75298 D87 0.76319 0.00028 0.00000 0.01274 0.01273 0.77593 D88 0.68851 0.00002 0.00000 0.01047 0.01048 0.69899 D89 -1.43494 0.00021 0.00000 0.01393 0.01392 -1.42102 D90 2.87203 -0.00002 0.00000 0.01307 0.01308 2.88511 D91 -1.48653 0.00023 0.00000 -0.00216 -0.00216 -1.48868 D92 0.51076 -0.00017 0.00000 -0.00460 -0.00460 0.50616 D93 2.58303 0.00019 0.00000 -0.00051 -0.00051 2.58252 D94 2.70161 0.00011 0.00000 -0.00299 -0.00299 2.69861 D95 -1.58430 -0.00029 0.00000 -0.00543 -0.00544 -1.58973 D96 0.48798 0.00008 0.00000 -0.00134 -0.00134 0.48663 D97 0.54678 0.00009 0.00000 -0.00638 -0.00639 0.54039 D98 2.54406 -0.00031 0.00000 -0.00882 -0.00883 2.53523 D99 -1.66685 0.00005 0.00000 -0.00473 -0.00474 -1.67159 D100 -0.78672 0.00017 0.00000 -0.00415 -0.00415 -0.79087 D101 -2.83850 0.00020 0.00000 -0.00371 -0.00370 -2.84220 D102 1.36628 -0.00009 0.00000 -0.00833 -0.00833 1.35796 D103 1.36655 -0.00030 0.00000 -0.00698 -0.00698 1.35958 D104 -0.68522 -0.00027 0.00000 -0.00654 -0.00653 -0.69175 D105 -2.76363 -0.00056 0.00000 -0.01116 -0.01115 -2.77478 D106 -2.94481 0.00000 0.00000 -0.00737 -0.00738 -2.95219 D107 1.28660 0.00003 0.00000 -0.00694 -0.00694 1.27967 D108 -0.79180 -0.00026 0.00000 -0.01155 -0.01156 -0.80336 D109 -0.00199 0.00011 0.00000 -0.00328 -0.00327 -0.00526 D110 -3.12232 -0.00023 0.00000 -0.02629 -0.02625 3.13462 D111 -3.11722 0.00007 0.00000 0.00105 0.00104 -3.11618 D112 0.04563 -0.00027 0.00000 -0.02196 -0.02193 0.02371 D113 -0.02417 -0.00021 0.00000 -0.01247 -0.01246 -0.03663 D114 3.09132 0.00021 0.00000 0.01576 0.01574 3.10706 D115 3.11762 -0.00026 0.00000 -0.01723 -0.01723 3.10039 D116 -0.05008 0.00016 0.00000 0.01100 0.01098 -0.03910 Item Value Threshold Converged? Maximum Force 0.022469 0.002500 NO RMS Force 0.002506 0.001667 NO Maximum Displacement 0.363283 0.010000 NO RMS Displacement 0.093144 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.894656 0.000000 3 P 2.755607 5.304236 0.000000 4 O 1.596284 1.666066 4.064172 0.000000 5 O 1.638485 3.794321 1.648568 2.539419 0.000000 6 O 3.929575 1.602938 6.492803 2.446595 4.934770 7 O 1.577315 4.000676 3.199787 2.488679 2.557651 8 O 3.133633 1.590394 5.628819 2.557928 4.402766 9 O 3.330025 5.525414 1.598248 4.673491 2.570958 10 O 4.032224 6.212451 1.590005 5.026259 2.511797 11 O 9.043123 6.898305 11.154489 7.464034 9.534356 12 O 8.144187 5.739334 10.020060 6.593066 8.391736 13 O 5.550402 3.727206 7.552730 3.994950 5.929896 14 O 1.494807 3.168173 3.222667 2.588764 2.590480 15 O 3.688977 1.472035 5.539875 2.632466 4.039722 16 O 3.051575 5.910684 1.486352 4.475215 2.556579 17 O 8.128498 8.246783 9.748618 7.387212 8.755656 18 N 6.890748 5.639932 8.816497 5.486344 7.320719 19 N 4.903175 4.255098 7.060742 3.700708 5.666172 20 N 5.920026 6.165965 7.760463 5.237614 6.724397 21 N 8.286371 7.549439 10.034944 7.097431 8.717312 22 C 5.296963 2.654616 7.754357 3.776700 6.151891 23 C 6.828308 5.097447 8.780022 5.300689 7.190896 24 C 5.840640 3.403682 7.984123 4.260170 6.336098 25 C 7.672420 5.513200 9.853174 6.088450 8.226259 26 C 7.373828 4.879851 9.518169 5.786041 7.869689 27 C 6.150614 5.319124 8.140672 4.891356 6.733750 28 C 7.089543 7.051922 8.847346 6.245545 7.746634 29 C 7.128364 6.611940 8.963410 6.027931 7.684662 30 C 4.844886 4.880421 6.910194 4.016761 5.731764 31 C 8.127082 7.030317 9.921071 6.792147 8.492389 32 H 2.141306 4.859808 2.703296 3.317261 2.585004 33 H 2.681328 2.158724 4.958164 2.647990 3.935656 34 H 4.691348 7.031157 2.150618 5.733497 3.262859 35 H 2.984074 5.080591 2.156295 4.365054 2.733625 36 H 9.347527 7.370928 11.485586 7.799687 9.893928 37 H 8.193780 5.684427 10.001196 6.691437 8.393206 38 H 4.279476 3.275293 6.568248 2.905838 5.072997 39 H 5.657893 2.803844 8.079217 4.254880 6.518356 40 H 5.913558 3.477706 8.484850 4.427899 6.910279 41 H 7.422842 5.777949 9.129182 5.937859 7.566944 42 H 5.702201 3.268327 7.615536 4.206714 5.987157 43 H 7.482076 5.351429 9.843504 5.928904 8.238825 44 H 7.825694 5.144005 10.102817 6.262723 8.462892 45 H 4.022789 4.400489 6.183190 3.417625 5.087560 46 H 8.964355 7.701557 10.692742 7.582219 9.238847 6 7 8 9 10 6 O 0.000000 7 O 4.564368 0.000000 8 O 2.502583 4.156873 0.000000 9 O 6.936904 4.158976 5.554621 0.000000 10 O 7.379239 4.495064 6.805689 2.490987 0.000000 11 O 5.578874 9.350438 7.987570 11.906406 11.527896 12 O 4.918365 8.875705 6.975086 10.537889 10.248937 13 O 2.746428 5.998026 5.110169 8.324194 7.959870 14 O 4.436247 2.635976 2.722846 3.062474 4.638647 15 O 2.615217 5.022439 2.648972 5.605541 6.149560 16 O 6.885322 2.734770 6.077995 2.648103 2.641377 17 O 7.159801 7.138138 8.944459 11.066253 10.343352 18 N 4.403189 6.824925 6.840930 9.852794 9.206142 19 N 3.152624 4.577028 5.168392 8.092339 7.773381 20 N 5.229459 4.951863 6.748721 8.968847 8.546833 21 N 6.301637 7.825230 8.612913 11.257067 10.404113 22 C 1.442295 5.989632 3.505206 8.140304 8.511396 23 C 3.938252 7.092911 6.400611 9.648426 9.117644 24 C 2.473666 6.552039 4.649822 8.500122 8.472033 25 C 4.182734 8.021782 6.609244 10.570527 10.308259 26 C 3.810066 8.015738 5.982929 10.037761 9.952592 27 C 4.104998 5.838620 6.358272 9.238506 8.680980 28 C 5.958810 6.227488 7.800620 10.111550 9.471264 29 C 5.411738 6.563192 7.564993 10.175018 9.472548 30 C 3.974346 4.095419 5.506969 8.017106 7.754106 31 C 5.779701 7.915638 8.210691 11.050584 10.227443 32 H 5.519556 0.995504 5.008011 3.812635 3.982408 33 H 3.341398 3.807314 0.993314 4.726727 6.218863 34 H 8.114996 4.875866 7.611307 3.146449 0.972515 35 H 6.506206 3.895621 4.869945 0.977394 3.356338 36 H 5.960187 9.497521 8.411451 12.319979 11.894229 37 H 5.078730 9.077012 6.873459 10.385398 10.207666 38 H 2.194653 4.259774 4.288058 7.468819 7.307267 39 H 2.094644 6.538142 3.370697 8.257344 8.859143 40 H 2.005847 6.385375 4.068299 8.933565 9.317854 41 H 4.804420 7.744019 7.186455 10.025345 9.282916 42 H 2.866367 6.623632 4.619691 8.027588 7.983938 43 H 3.854279 7.721575 6.246655 10.545556 10.455593 44 H 4.057359 8.513355 6.009646 10.500181 10.640938 45 H 3.747187 3.179989 4.809042 7.207736 7.188597 46 H 6.471001 8.855531 8.944611 11.796804 10.899501 11 12 13 14 15 11 O 0.000000 12 O 2.704972 0.000000 13 O 3.606924 3.077351 0.000000 14 O 9.887605 8.832507 6.509260 0.000000 15 O 6.975087 5.280059 3.872557 3.892052 0.000000 16 O 11.562831 10.745009 8.031017 3.598503 6.454392 17 O 7.301938 8.884624 6.447012 9.341056 9.243811 18 N 3.216347 4.311608 2.339146 8.036296 6.088952 19 N 5.212776 5.760313 2.848092 6.033832 5.200273 20 N 6.987655 8.008432 5.181974 7.068536 7.289571 21 N 4.604380 6.346454 4.567793 9.532099 8.169710 22 C 4.529633 3.760259 2.441658 5.733507 3.070731 23 C 2.487195 2.884482 1.415693 7.846391 5.260724 24 C 3.652279 2.455205 1.445996 6.507691 3.325138 25 C 1.400829 2.381325 2.349569 8.491375 5.675840 26 C 2.446470 1.410175 2.391144 8.016697 4.738597 27 C 4.392342 5.401114 2.850046 7.328426 6.056494 28 C 6.456202 7.837684 5.284006 8.300934 8.033548 29 C 5.083948 6.509090 4.181783 8.356820 7.405371 30 C 6.462881 7.136155 4.204396 5.970311 6.018476 31 C 3.453640 5.102691 3.667849 9.329705 7.465572 32 H 10.193501 9.684569 6.800269 3.056958 5.749600 33 H 8.879514 7.793998 5.830409 1.881851 3.032754 34 H 12.136539 10.977532 8.599835 5.355103 7.046799 35 H 11.710143 10.390255 8.178885 2.330890 5.298749 36 H 0.970687 3.651587 4.044640 10.248035 7.599515 37 H 3.619295 0.969687 3.603954 8.760224 5.021389 38 H 5.142432 5.244463 2.273406 5.330590 4.197646 39 H 5.143523 4.017421 3.375148 5.835825 2.959528 40 H 4.189974 4.074902 2.835431 6.360175 4.114323 41 H 2.629777 2.718381 2.083572 8.490846 5.711993 42 H 4.433399 2.573192 2.053339 6.305732 2.728009 43 H 2.075859 3.316996 2.699603 8.235662 5.773304 44 H 2.885789 2.085415 3.308727 8.298490 5.045787 45 H 7.197148 7.593451 4.620051 5.054685 5.663536 46 H 3.112904 4.884797 4.112914 10.153168 7.976481 16 17 18 19 20 16 O 0.000000 17 O 9.186372 0.000000 18 N 8.978839 4.605274 0.000000 19 N 6.994153 4.076498 2.489559 0.000000 20 N 7.235283 2.305487 4.097083 2.381831 0.000000 21 N 9.920822 3.059719 2.256720 3.567473 3.765858 22 C 8.250213 7.647410 4.215509 3.772263 6.001444 23 C 9.168781 6.034039 1.455765 3.206668 5.265142 24 C 8.595746 7.637091 3.531019 3.886145 6.255286 25 C 10.262166 6.804018 2.522297 4.080698 6.090319 26 C 10.116278 8.058274 3.694116 4.778229 7.027836 27 C 8.111434 3.608166 1.373760 1.368258 2.740000 28 C 8.403001 1.218000 3.610138 2.859756 1.429313 29 C 8.758525 2.386694 2.218841 2.414228 2.423960 30 C 6.556070 3.469670 3.660034 1.381661 1.286647 31 C 9.999006 4.270279 1.397249 3.545104 4.497549 32 H 1.880000 7.581483 7.557817 5.367318 5.508344 33 H 5.413828 9.388484 7.543797 5.732935 7.131733 34 H 2.699834 10.447379 9.663479 8.214067 8.757132 35 H 2.923983 10.955249 9.747999 7.878274 8.774708 36 H 11.779901 6.694074 3.063427 5.129349 6.629980 37 H 10.832196 9.705539 5.153701 6.369068 8.685586 38 H 6.672938 5.089187 2.811668 1.014111 3.284027 39 H 8.679725 8.711553 5.259095 4.833759 7.018062 40 H 8.831300 7.188857 4.023499 3.626993 5.674885 41 H 9.605598 6.590383 2.073100 4.075462 6.023658 42 H 8.397065 8.448396 4.328668 4.609207 6.987814 43 H 10.134293 6.369877 2.653181 3.700590 5.571222 44 H 10.697508 8.679264 4.542546 5.410842 7.601580 45 H 5.763085 4.365282 4.543849 2.075426 2.062537 46 H 10.861430 5.191277 2.158135 4.538125 5.576339 21 22 23 24 25 21 N 0.000000 22 C 6.283441 0.000000 23 C 3.640206 3.402678 0.000000 24 C 5.769519 1.533345 2.348254 0.000000 25 C 4.406123 3.194416 1.543875 2.376211 0.000000 26 C 5.796882 2.557942 2.370901 1.548537 1.536831 27 C 2.264670 4.324793 2.568616 4.059758 3.523434 28 C 2.581151 6.462900 4.987369 6.463937 5.806419 29 C 1.382363 5.654983 3.651489 5.402052 4.509278 30 C 4.072400 4.843887 4.560183 5.181676 5.385675 31 C 1.304472 5.540619 2.528767 4.804985 3.310505 32 H 8.432979 6.934047 7.872684 7.415953 8.885767 33 H 9.248289 4.436688 7.161417 5.475012 7.490617 34 H 10.687341 9.278265 9.688534 9.217303 10.942914 35 H 11.194493 7.730648 9.530815 8.253352 10.343830 36 H 4.004870 5.038935 2.792926 4.307255 1.935494 37 H 7.253172 3.904750 3.702580 2.711694 3.235105 38 H 4.359938 2.923236 3.047913 3.126623 3.859483 39 H 7.347207 1.094846 4.325276 2.170575 3.922241 40 H 5.896511 1.092968 3.425910 2.181934 2.927692 41 H 3.948440 4.241020 1.096729 2.933985 2.167007 42 H 6.582410 2.162916 3.088221 1.093142 3.292711 43 H 4.332694 2.944910 2.153885 2.684449 1.101797 44 H 6.545640 2.639944 3.347956 2.212989 2.196038 45 H 5.156800 4.860410 5.239009 5.421399 6.010887 46 H 2.132295 6.043956 2.790670 5.119378 3.374948 26 27 28 29 30 26 C 0.000000 27 C 4.570476 0.000000 28 C 6.974219 2.471726 0.000000 29 C 5.748678 1.385634 1.465319 0.000000 30 C 6.113870 2.325008 2.373395 2.707218 0.000000 31 C 4.680014 2.194132 3.574789 2.134887 4.443365 32 H 8.890829 6.562363 6.762202 7.186593 4.801937 33 H 6.868765 6.983891 8.273223 8.145145 5.921873 34 H 10.683218 9.082349 9.661035 9.758507 8.083187 35 H 9.789147 9.094294 9.978041 10.064682 7.779395 36 H 3.268796 4.159005 5.955675 4.612544 6.269683 37 H 1.950428 6.160593 8.622045 7.336588 7.729621 38 H 4.238377 2.096225 3.873006 3.340528 2.102308 39 H 2.950708 5.418687 7.531701 6.743350 5.838231 40 H 2.697104 4.069261 6.057982 5.283812 4.630331 41 H 2.769529 3.323218 5.620816 4.225962 5.394966 42 H 2.200288 4.865736 7.262535 6.219668 5.863569 43 H 2.153265 3.286123 5.376713 4.233918 4.883744 44 H 1.099990 5.304179 7.608729 6.456395 6.671796 45 H 6.524980 3.284671 3.369125 3.797264 1.091742 46 H 4.720652 3.222142 4.603585 3.192857 5.507905 31 32 33 34 35 31 C 0.000000 32 H 8.582872 0.000000 33 H 8.904920 4.538041 0.000000 34 H 10.602307 4.211266 7.017552 0.000000 35 H 10.991263 3.697849 3.974048 4.020444 0.000000 36 H 2.986397 10.330042 9.297672 12.451590 12.119603 37 H 6.023712 9.877198 7.663072 10.986020 10.229718 38 H 4.084685 5.122518 4.892611 7.847634 7.220152 39 H 6.560956 7.474151 4.314455 9.686845 7.787569 40 H 5.241707 7.359086 5.031161 10.039022 8.481721 41 H 2.717817 8.453951 7.901936 9.833184 9.998958 42 H 5.585374 7.425920 5.344682 8.777489 7.836725 43 H 3.480137 8.628590 7.159125 11.082271 10.237003 44 H 5.492265 9.431346 6.947883 11.408777 10.165280 45 H 5.457200 3.936329 5.109040 7.538892 6.901553 46 H 1.082816 9.517757 9.668578 11.289280 11.767823 36 37 38 39 40 36 H 0.000000 37 H 4.578083 0.000000 38 H 5.242524 5.737984 0.000000 39 H 5.746819 3.916425 3.954057 0.000000 40 H 4.550511 4.381012 2.988679 1.774457 0.000000 41 H 3.020613 3.547346 3.938286 5.062271 4.399090 42 H 5.176827 2.492871 3.765596 2.425570 3.070390 43 H 2.240612 4.061090 3.545056 3.721055 2.329217 44 H 3.666796 2.315953 4.843679 2.709655 2.596279 45 H 7.093399 8.081199 2.358913 5.743837 4.747787 46 H 2.641293 5.833526 4.965980 6.992167 5.778357 41 42 43 44 45 41 H 0.000000 42 H 3.384499 0.000000 43 H 3.049035 3.746497 0.000000 44 H 3.829823 2.807925 2.427612 0.000000 45 H 6.097815 5.999407 5.476725 7.006938 0.000000 46 H 2.625566 5.833551 3.780658 5.540239 6.502969 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.118138 0.093013 -0.557127 2 15 0 1.067446 -1.916557 -0.924992 3 15 0 5.204420 0.678564 1.145205 4 8 0 1.617255 -0.430387 -0.410419 5 8 0 3.683679 0.063779 0.980385 6 8 0 -0.416568 -1.449459 -1.310910 7 8 0 2.936930 1.620405 -0.906639 8 8 0 1.769096 -2.102641 -2.340059 9 8 0 6.171132 -0.488974 0.638528 10 8 0 5.399978 0.636662 2.722581 11 8 0 -5.669727 -1.733150 0.545882 12 8 0 -3.882325 -3.530146 1.490802 13 8 0 -2.129252 -1.095238 0.806662 14 8 0 3.960437 -0.743602 -1.465453 15 8 0 1.178295 -2.977397 0.089511 16 8 0 5.274749 1.996514 0.461610 17 8 0 -3.308483 5.068801 -0.669142 18 7 0 -3.605758 0.719007 0.813919 19 7 0 -1.618071 1.361543 -0.540391 20 7 0 -1.570443 3.649892 -1.199411 21 7 0 -4.611505 2.739180 0.826480 22 6 0 -1.536671 -2.351457 -1.201436 23 6 0 -3.465206 -0.707295 1.069182 24 6 0 -2.096746 -2.418418 0.224390 25 6 0 -4.329179 -1.606998 0.159437 26 6 0 -3.557173 -2.932363 0.255680 27 6 0 -2.816884 1.574485 0.083815 28 6 0 -2.829265 3.951601 -0.593379 29 6 0 -3.438114 2.812956 0.099406 30 6 0 -1.062131 2.468874 -1.151732 31 6 0 -4.681895 1.503138 1.237442 32 1 0 3.690059 2.156433 -0.537181 33 1 0 2.744570 -1.923763 -2.284143 34 1 0 5.761691 1.472005 3.064855 35 1 0 5.969129 -0.744485 -0.282997 36 1 0 -6.135991 -0.923868 0.281506 37 1 0 -3.414959 -4.377088 1.558261 38 1 0 -1.145024 0.464703 -0.522343 39 1 0 -1.259057 -3.352650 -1.546735 40 1 0 -2.271641 -1.938152 -1.896834 41 1 0 -3.736657 -0.888694 2.116189 42 1 0 -1.440971 -3.029292 0.850291 43 1 0 -4.239418 -1.229424 -0.871745 44 1 0 -3.782810 -3.597141 -0.591159 45 1 0 -0.093868 2.271337 -1.615785 46 1 0 -5.456634 1.078939 1.863803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1763900 0.0721361 0.0582140 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4135.8721020637 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50382210 A.U. after 13 cycles Convg = 0.4945D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008397177 RMS 0.001017146 Step number 51 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.91D-01 RLast= 3.68D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.00544 0.00310 0.00316 0.00475 0.00657 Eigenvalues --- 0.01001 0.01179 0.01216 0.01350 0.01379 Eigenvalues --- 0.01790 0.01969 0.02204 0.02303 0.02383 Eigenvalues --- 0.02450 0.02672 0.02856 0.02887 0.03266 Eigenvalues --- 0.03304 0.03647 0.03883 0.04344 0.04482 Eigenvalues --- 0.04783 0.04973 0.05327 0.05356 0.05480 Eigenvalues --- 0.05545 0.05629 0.05763 0.05943 0.06069 Eigenvalues --- 0.06567 0.06918 0.07411 0.07644 0.08116 Eigenvalues --- 0.09103 0.09767 0.12015 0.12456 0.12979 Eigenvalues --- 0.13554 0.13796 0.14234 0.14803 0.15401 Eigenvalues --- 0.15553 0.15584 0.15818 0.15936 0.15970 Eigenvalues --- 0.16004 0.16018 0.16058 0.16156 0.16402 Eigenvalues --- 0.16788 0.17140 0.17407 0.17905 0.18691 Eigenvalues --- 0.19996 0.20264 0.21199 0.21530 0.21913 Eigenvalues --- 0.22169 0.22618 0.22933 0.23769 0.24429 Eigenvalues --- 0.24935 0.24962 0.25016 0.25270 0.25552 Eigenvalues --- 0.26638 0.27172 0.27494 0.28141 0.29690 Eigenvalues --- 0.33399 0.33916 0.34117 0.34249 0.34283 Eigenvalues --- 0.34368 0.34419 0.35885 0.38352 0.39709 Eigenvalues --- 0.39878 0.41403 0.41671 0.43383 0.44387 Eigenvalues --- 0.45971 0.47045 0.49549 0.51029 0.51115 Eigenvalues --- 0.51498 0.52352 0.54693 0.55252 0.56450 Eigenvalues --- 0.57361 0.58851 0.60534 0.61299 0.64155 Eigenvalues --- 0.66749 0.69376 0.76577 0.77105 0.78531 Eigenvalues --- 0.82292 0.85387 0.93616 0.93831 0.95412 Eigenvalues --- 0.95656 0.98939 0.99546 0.99839 1.00446 Eigenvalues --- 1.02405 1.561651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.005442 Eigenvector: 1 R1 -0.01620 R2 -0.02489 R3 0.01836 R4 0.00687 R5 0.02801 R6 0.00788 R7 -0.02543 R8 -0.00004 R9 0.01108 R10 -0.00413 R11 0.00165 R12 -0.00709 R13 -0.02236 R14 -0.02073 R15 0.00916 R16 -0.00572 R17 -0.00114 R18 -0.00092 R19 -0.00041 R20 -0.00016 R21 0.00026 R22 0.00388 R23 -0.00845 R24 -0.00008 R25 -0.00385 R26 0.00266 R27 -0.00028 R28 -0.00061 R29 -0.00623 R30 -0.00060 R31 0.00268 R32 0.00004 R33 -0.00049 R34 -0.00027 R35 0.00338 R36 -0.00036 R37 0.00102 R38 -0.00202 R39 -0.00005 R40 0.00981 R41 0.00153 R42 0.00959 R43 -0.00011 R44 -0.00145 R45 -0.00026 R46 0.00024 R47 0.00414 R48 -0.00081 A1 0.01109 A2 -0.01210 A3 -0.01220 A4 0.00987 A5 0.02386 A6 -0.01779 A7 -0.02972 A8 -0.00854 A9 0.00588 A10 0.02470 A11 -0.00615 A12 0.00734 A13 0.01030 A14 -0.02224 A15 -0.00724 A16 -0.00553 A17 -0.00602 A18 0.02723 A19 -0.06133 A20 -0.03521 A21 0.01159 A22 -0.00453 A23 -0.02631 A24 0.01487 A25 -0.00114 A26 0.00154 A27 0.00156 A28 0.00364 A29 0.00026 A30 0.00337 A31 -0.00171 A32 0.00244 A33 -0.00469 A34 0.00172 A35 -0.00042 A36 -0.00005 A37 0.01429 A38 0.02467 A39 -0.01444 A40 -0.01400 A41 -0.00854 A42 -0.00195 A43 -0.00938 A44 -0.00543 A45 0.00447 A46 0.02528 A47 -0.00057 A48 -0.01421 A49 0.00906 A50 -0.00039 A51 -0.00365 A52 -0.02734 A53 0.01610 A54 0.00674 A55 0.00111 A56 -0.00201 A57 0.00096 A58 -0.00311 A59 0.00011 A60 0.00280 A61 0.00632 A62 -0.00452 A63 -0.00352 A64 -0.00139 A65 -0.00143 A66 0.00484 A67 -0.00057 A68 0.00045 A69 -0.00036 A70 -0.00148 A71 0.00170 A72 -0.00029 A73 -0.00003 A74 0.00096 A75 -0.00098 A76 -0.00048 A77 0.00312 A78 -0.00259 A79 0.00137 A80 -0.00123 A81 -0.00018 D1 0.28181 D2 0.27150 D3 0.31157 D4 -0.20408 D5 -0.20986 D6 -0.20905 D7 0.11470 D8 0.10370 D9 0.07603 D10 -0.28113 D11 -0.26533 D12 -0.25841 D13 -0.03578 D14 -0.02334 D15 -0.05086 D16 -0.03413 D17 -0.06114 D18 -0.03995 D19 0.18811 D20 0.19849 D21 0.18305 D22 0.12740 D23 0.10473 D24 0.13252 D25 -0.00859 D26 -0.01114 D27 -0.01929 D28 -0.14027 D29 -0.15079 D30 -0.15201 D31 -0.00743 D32 -0.01214 D33 -0.00923 D34 -0.00134 D35 -0.00030 D36 -0.00102 D37 -0.05242 D38 -0.03064 D39 -0.04845 D40 0.00040 D41 0.02844 D42 0.02264 D43 -0.03359 D44 -0.03603 D45 -0.03401 D46 0.00941 D47 0.00697 D48 0.00899 D49 0.03057 D50 0.04669 D51 -0.00606 D52 0.01006 D53 -0.04518 D54 -0.04361 D55 -0.01131 D56 -0.00974 D57 0.04162 D58 0.02337 D59 0.02896 D60 0.01070 D61 -0.01333 D62 -0.00763 D63 -0.00056 D64 0.00514 D65 -0.00991 D66 0.00682 D67 -0.00180 D68 -0.00786 D69 -0.00066 D70 0.03017 D71 0.00746 D72 0.00576 D73 -0.10971 D74 -0.12139 D75 -0.12031 D76 -0.07776 D77 -0.08945 D78 -0.08837 D79 -0.09512 D80 -0.10680 D81 -0.10572 D82 0.01437 D83 0.01833 D84 0.01654 D85 0.01344 D86 0.01739 D87 0.01560 D88 0.01930 D89 0.02325 D90 0.02146 D91 -0.01242 D92 -0.01587 D93 -0.01164 D94 -0.00775 D95 -0.01120 D96 -0.00697 D97 -0.01353 D98 -0.01698 D99 -0.01275 D100 0.00463 D101 -0.00006 D102 0.00024 D103 0.00302 D104 -0.00168 D105 -0.00138 D106 0.00274 D107 -0.00196 D108 -0.00165 D109 -0.00623 D110 -0.03355 D111 0.00831 D112 -0.01900 D113 -0.01272 D114 0.02084 D115 -0.03032 D116 0.00323 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79900 -0.03555 0.23654 Cosine: 0.941 > 0.840 Length: 0.841 GDIIS step was calculated using 3 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.03238771 RMS(Int)= 0.00026378 Iteration 2 RMS(Cart)= 0.00075718 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01654 0.00087 0.00107 0.00115 0.00221 3.01875 R2 3.09629 -0.00104 -0.00040 -0.00288 -0.00329 3.09300 R3 2.98069 0.00211 0.00154 0.00156 0.00310 2.98379 R4 2.82478 -0.00202 -0.00208 0.00026 -0.00182 2.82295 R5 3.14841 0.00151 0.00019 0.00030 0.00049 3.14890 R6 3.02911 -0.00058 -0.00067 -0.00168 -0.00235 3.02677 R7 3.00541 0.00087 0.00110 0.00241 0.00351 3.00892 R8 2.78174 0.00022 -0.00011 0.00012 0.00001 2.78175 R9 3.11534 0.00112 -0.00428 0.00240 -0.00188 3.11346 R10 3.02025 -0.00494 -0.00081 -0.00246 -0.00327 3.01698 R11 3.00467 -0.00205 -0.00012 -0.00102 -0.00114 3.00353 R12 2.80880 0.00132 0.00072 0.00008 0.00080 2.80960 R13 2.72554 0.00191 -0.00000 0.00322 0.00322 2.72876 R14 1.88123 -0.00241 -0.00040 -0.00166 -0.00206 1.87917 R15 1.87709 -0.00332 -0.00054 -0.00326 -0.00381 1.87328 R16 1.84701 0.00227 -0.00111 0.00335 0.00224 1.84925 R17 1.83779 0.00010 -0.00011 0.00016 0.00004 1.83783 R18 2.64718 0.00062 0.00026 0.00080 0.00106 2.64824 R19 1.83433 -0.00010 -0.00018 -0.00007 -0.00026 1.83408 R20 2.66484 0.00147 0.00026 0.00144 0.00170 2.66655 R21 1.83244 0.00003 -0.00001 0.00008 0.00007 1.83251 R22 2.67527 0.00051 0.00044 0.00037 0.00081 2.67608 R23 2.73254 -0.00042 -0.00161 0.00101 -0.00061 2.73193 R24 2.30169 -0.00010 0.00003 0.00001 0.00004 2.30172 R25 2.75100 -0.00098 -0.00123 -0.00039 -0.00163 2.74937 R26 2.59603 0.00016 0.00071 -0.00058 0.00013 2.59616 R27 2.64042 -0.00065 -0.00052 -0.00028 -0.00081 2.63961 R28 2.58563 0.00039 0.00019 0.00045 0.00064 2.58627 R29 2.61096 -0.00159 -0.00150 0.00007 -0.00142 2.60954 R30 1.91639 -0.00047 0.00004 -0.00044 -0.00040 1.91600 R31 2.70101 0.00080 0.00046 0.00024 0.00070 2.70171 R32 2.43141 0.00098 0.00061 0.00039 0.00099 2.43240 R33 2.61229 0.00025 0.00013 0.00020 0.00032 2.61261 R34 2.46509 0.00033 0.00014 0.00032 0.00046 2.46555 R35 2.89760 -0.00114 -0.00107 -0.00178 -0.00285 2.89475 R36 2.06896 -0.00014 -0.00029 0.00016 -0.00013 2.06883 R37 2.06541 -0.00006 0.00002 -0.00006 -0.00004 2.06537 R38 2.91750 -0.00026 0.00012 -0.00047 -0.00036 2.91715 R39 2.07252 0.00004 0.00004 -0.00004 0.00000 2.07252 R40 2.92631 -0.00077 0.00034 -0.00162 -0.00128 2.92503 R41 2.06574 0.00049 0.00063 0.00013 0.00076 2.06650 R42 2.90419 -0.00075 0.00047 -0.00166 -0.00119 2.90301 R43 2.08209 -0.00041 -0.00030 -0.00065 -0.00095 2.08114 R44 2.07868 0.00007 -0.00005 0.00018 0.00013 2.07881 R45 2.61847 -0.00041 -0.00030 -0.00030 -0.00060 2.61787 R46 2.76905 0.00028 0.00009 0.00042 0.00051 2.76956 R47 2.06309 -0.00114 -0.00014 -0.00104 -0.00119 2.06191 R48 2.04623 -0.00001 -0.00010 0.00013 0.00003 2.04626 A1 1.80538 0.00030 -0.00002 0.00169 0.00167 1.80705 A2 1.80273 -0.00280 -0.00466 0.00082 -0.00383 1.79889 A3 1.98465 0.00067 -0.00235 0.00326 0.00091 1.98556 A4 1.83886 0.00255 0.00135 -0.00196 -0.00059 1.83827 A5 1.94521 -0.00260 0.00249 -0.00443 -0.00191 1.94330 A6 2.06242 0.00186 0.00263 0.00079 0.00346 2.06588 A7 1.69103 -0.00040 -0.00211 0.00351 0.00140 1.69243 A8 1.80656 0.00050 -0.00096 0.00081 -0.00015 1.80641 A9 1.98793 0.00059 0.00334 -0.00073 0.00260 1.99053 A10 1.80116 -0.00045 0.00181 -0.00443 -0.00261 1.79854 A11 2.03269 0.00056 -0.00031 0.00380 0.00347 2.03616 A12 2.08940 -0.00078 -0.00192 -0.00224 -0.00416 2.08523 A13 1.82745 -0.00169 0.00132 -0.00739 -0.00606 1.82138 A14 1.77502 0.00051 -0.00046 0.00345 0.00299 1.77802 A15 1.90534 0.00229 0.00362 -0.00210 0.00152 1.90686 A16 1.79349 0.00045 -0.00171 0.00436 0.00267 1.79616 A17 2.06385 0.00014 -0.00173 0.00429 0.00258 2.06644 A18 2.06441 -0.00175 -0.00079 -0.00327 -0.00403 2.06037 A19 2.18264 0.00037 -0.00608 0.00418 -0.00190 2.18074 A20 1.98839 0.00840 0.01047 -0.00187 0.00861 1.99699 A21 2.11587 -0.00107 -0.00285 -0.00112 -0.00396 2.11191 A22 1.93078 -0.00117 -0.00235 -0.00108 -0.00342 1.92735 A23 1.94132 0.00104 0.00108 0.00286 0.00395 1.94526 A24 1.94428 -0.00086 0.00231 -0.00775 -0.00544 1.93884 A25 1.95224 -0.00006 0.00004 -0.00092 -0.00088 1.95136 A26 1.88542 -0.00027 -0.00008 -0.00052 -0.00060 1.88482 A27 1.89658 -0.00006 0.00070 -0.00112 -0.00042 1.89615 A28 1.92478 -0.00049 -0.00003 -0.00128 -0.00134 1.92345 A29 2.27558 -0.00063 -0.00112 -0.00109 -0.00222 2.27336 A30 2.17858 0.00040 0.00119 0.00007 0.00124 2.17982 A31 1.82750 0.00022 -0.00017 0.00067 0.00049 1.82800 A32 2.01492 0.00050 0.00067 -0.00009 0.00056 2.01548 A33 2.13911 -0.00074 -0.00028 -0.00162 -0.00194 2.13717 A34 2.12816 0.00023 -0.00048 0.00133 0.00081 2.12897 A35 2.12467 -0.00062 -0.00077 -0.00020 -0.00097 2.12371 A36 1.83597 0.00001 -0.00001 0.00024 0.00022 1.83619 A37 1.96228 -0.00311 -0.00742 -0.00179 -0.00922 1.95306 A38 1.92947 0.00107 0.00302 -0.00692 -0.00386 1.92561 A39 1.81054 0.00124 0.00311 0.00349 0.00661 1.81714 A40 1.92405 0.00001 -0.00129 0.00152 0.00020 1.92426 A41 1.94177 0.00117 0.00209 0.00189 0.00396 1.94574 A42 1.89194 -0.00022 0.00097 0.00194 0.00292 1.89486 A43 1.90401 -0.00001 -0.00085 -0.00095 -0.00180 1.90220 A44 1.83292 -0.00004 -0.00064 -0.00037 -0.00101 1.83190 A45 1.94472 -0.00017 -0.00002 -0.00085 -0.00086 1.94387 A46 1.99721 -0.00014 0.00120 -0.00185 -0.00064 1.99657 A47 1.88131 0.00021 0.00181 0.00100 0.00280 1.88412 A48 1.90461 0.00014 -0.00159 0.00291 0.00133 1.90594 A49 1.92058 -0.00076 -0.00134 -0.00217 -0.00351 1.91706 A50 1.84872 0.00041 0.00088 0.00076 0.00163 1.85035 A51 1.86950 0.00018 0.00103 0.00008 0.00112 1.87062 A52 1.95818 0.00066 -0.00041 0.00210 0.00170 1.95987 A53 1.91527 -0.00024 -0.00009 -0.00003 -0.00013 1.91515 A54 1.94844 -0.00027 0.00000 -0.00087 -0.00087 1.94757 A55 2.01026 -0.00016 -0.00136 -0.00050 -0.00186 2.00840 A56 1.96685 -0.00003 0.00027 0.00021 0.00048 1.96733 A57 1.94659 0.00002 0.00003 0.00003 0.00006 1.94665 A58 1.75641 0.00004 0.00007 -0.00003 0.00004 1.75645 A59 1.88200 0.00003 0.00052 -0.00026 0.00026 1.88225 A60 1.88938 0.00012 0.00058 0.00058 0.00116 1.89055 A61 1.95610 -0.00018 0.00038 -0.00199 -0.00161 1.95450 A62 1.88032 -0.00010 -0.00043 -0.00095 -0.00139 1.87893 A63 1.95068 0.00007 0.00005 -0.00037 -0.00033 1.95035 A64 1.75816 0.00012 -0.00057 0.00116 0.00058 1.75874 A65 1.95895 0.00014 -0.00011 0.00196 0.00186 1.96080 A66 1.94974 -0.00007 0.00063 0.00022 0.00085 1.95059 A67 2.27663 0.00012 0.00043 -0.00008 0.00034 2.27697 A68 1.86832 0.00002 0.00006 -0.00008 -0.00002 1.86831 A69 2.13773 -0.00013 -0.00048 0.00025 -0.00022 2.13751 A70 2.11036 0.00003 -0.00014 0.00025 0.00011 2.11047 A71 2.18791 -0.00015 -0.00017 -0.00047 -0.00063 2.18728 A72 1.98491 0.00012 0.00031 0.00022 0.00052 1.98543 A73 1.91641 -0.00010 -0.00006 -0.00014 -0.00020 1.91621 A74 2.26899 0.00015 0.00007 0.00033 0.00040 2.26939 A75 2.09778 -0.00005 -0.00000 -0.00020 -0.00020 2.09758 A76 2.20568 0.00018 0.00023 0.00003 0.00027 2.20595 A77 1.98223 0.00005 0.00039 0.00011 0.00051 1.98274 A78 2.09522 -0.00022 -0.00061 -0.00015 -0.00076 2.09446 A79 1.97654 -0.00015 0.00019 -0.00070 -0.00050 1.97605 A80 2.10196 0.00035 0.00004 0.00110 0.00115 2.10311 A81 2.20440 -0.00019 -0.00019 -0.00043 -0.00061 2.20379 D1 -1.89590 0.00050 0.00371 -0.02791 -0.02420 -1.92010 D2 2.47355 -0.00141 0.00382 -0.02663 -0.02283 2.45072 D3 0.21669 -0.00211 0.00546 -0.03043 -0.02494 0.19175 D4 -3.06104 -0.00048 0.02344 -0.01049 0.01296 -3.04809 D5 -1.17429 -0.00255 0.01881 -0.00964 0.00918 -1.16511 D6 1.08310 -0.00008 0.02494 -0.01308 0.01185 1.09496 D7 2.58381 0.00097 0.01645 0.00780 0.02425 2.60806 D8 0.69514 0.00080 0.01773 0.00631 0.02402 0.71916 D9 -1.49108 0.00079 0.01123 0.01336 0.02461 -1.46647 D10 -2.57095 -0.00052 -0.00610 0.01385 0.00776 -2.56319 D11 -0.73137 -0.00100 -0.00497 0.01036 0.00539 -0.72598 D12 1.56562 -0.00120 -0.00588 0.00757 0.00168 1.56730 D13 -2.60250 0.00073 -0.02359 0.01693 -0.00666 -2.60916 D14 1.83650 0.00040 -0.02234 0.01596 -0.00639 1.83011 D15 -0.48953 0.00142 -0.02110 0.02003 -0.00107 -0.49060 D16 0.86676 -0.00023 -0.00430 0.00776 0.00346 0.87022 D17 2.62164 -0.00065 -0.00630 0.01046 0.00416 2.62579 D18 -1.36877 -0.00091 -0.00656 0.00971 0.00315 -1.36561 D19 -1.36736 -0.00020 -0.04406 0.00801 -0.03605 -1.40341 D20 3.05337 -0.00035 -0.04246 0.00434 -0.03811 3.01526 D21 0.85861 0.00026 -0.04312 0.00724 -0.03588 0.82273 D22 1.01518 -0.00009 0.04180 -0.02747 0.01433 1.02952 D23 2.86396 0.00008 0.04112 -0.02456 0.01657 2.88053 D24 -1.10994 -0.00182 0.03714 -0.02161 0.01552 -1.09441 D25 -2.32623 -0.00046 -0.01760 0.02638 0.00879 -2.31744 D26 2.06813 0.00106 -0.01836 0.03192 0.01355 2.08168 D27 -0.24083 0.00184 -0.01381 0.02450 0.01070 -0.23013 D28 1.44870 -0.00095 0.05346 -0.01288 0.04061 1.48931 D29 -0.70981 0.00050 0.05824 -0.00841 0.04977 -0.66003 D30 -2.73472 -0.00041 0.05396 -0.00938 0.04460 -2.69011 D31 1.35030 0.00031 0.01313 0.01021 0.02335 1.37365 D32 -2.93126 0.00023 0.01249 0.00999 0.02248 -2.90878 D33 -0.80193 0.00038 0.01346 0.01093 0.02440 -0.77753 D34 -1.24192 0.00004 -0.00163 0.00620 0.00457 -1.23735 D35 3.12277 0.00004 -0.00091 0.00632 0.00542 3.12819 D36 0.97452 0.00015 -0.00143 0.00694 0.00551 0.98002 D37 -2.50870 -0.00004 -0.00310 -0.00290 -0.00600 -2.51471 D38 -0.36030 -0.00023 -0.00251 -0.00583 -0.00834 -0.36864 D39 1.69944 -0.00018 -0.00478 -0.00302 -0.00779 1.69164 D40 2.02467 0.00096 0.00185 0.00870 0.01055 2.03522 D41 -0.09559 0.00034 0.00257 0.00692 0.00949 -0.08611 D42 -2.17740 0.00035 0.00159 0.00750 0.00909 -2.16831 D43 0.32698 0.00019 0.00389 0.00662 0.01050 0.33748 D44 -1.72003 0.00033 0.00454 0.00888 0.01342 -1.70661 D45 2.44114 0.00010 0.00445 0.00564 0.01009 2.45122 D46 -2.88323 0.00003 0.00154 -0.00115 0.00039 -2.88284 D47 1.35294 0.00017 0.00219 0.00112 0.00331 1.35625 D48 -0.76908 -0.00006 0.00210 -0.00213 -0.00002 -0.76910 D49 -0.09119 -0.00022 -0.00226 -0.00560 -0.00785 -0.09905 D50 3.08440 -0.00043 -0.00242 -0.00887 -0.01130 3.07310 D51 3.10862 -0.00010 -0.00032 0.00100 0.00067 3.10930 D52 0.00103 -0.00031 -0.00049 -0.00228 -0.00277 -0.00174 D53 -3.08372 0.00044 0.00197 0.00807 0.01005 -3.07367 D54 0.08189 0.00022 -0.00073 0.00886 0.00813 0.09002 D55 0.00385 0.00028 0.00007 0.00190 0.00196 0.00582 D56 -3.11373 0.00006 -0.00264 0.00269 0.00005 -3.11368 D57 -3.09812 -0.00011 -0.00063 0.00035 -0.00028 -3.09840 D58 0.00494 0.00013 -0.00043 0.00406 0.00363 0.00856 D59 -0.00356 -0.00048 -0.00337 -0.00882 -0.01218 -0.01573 D60 3.09950 -0.00024 -0.00317 -0.00511 -0.00827 3.09123 D61 -0.01739 -0.00024 -0.00148 -0.00362 -0.00510 -0.02249 D62 3.11341 -0.00012 0.00098 -0.00476 -0.00379 3.10962 D63 -3.11228 0.00015 0.00123 0.00557 0.00682 -3.10546 D64 0.01852 0.00027 0.00368 0.00443 0.00813 0.02665 D65 -3.11730 -0.00011 -0.00061 -0.00005 -0.00065 -3.11796 D66 0.02863 -0.00021 -0.00070 -0.00094 -0.00164 0.02700 D67 -0.00094 0.00029 0.00206 0.00217 0.00423 0.00329 D68 -3.13110 0.00017 -0.00054 0.00337 0.00283 -3.12827 D69 0.00745 -0.00007 -0.00069 -0.00085 -0.00154 0.00591 D70 -3.13221 0.00008 -0.00186 0.00177 -0.00010 -3.13231 D71 -0.00697 -0.00013 0.00038 -0.00066 -0.00028 -0.00725 D72 3.10893 0.00012 0.00328 -0.00149 0.00179 3.11073 D73 0.71622 0.00022 -0.00592 0.00925 0.00336 0.71958 D74 2.76980 0.00065 -0.00595 0.01010 0.00416 2.77396 D75 -1.33672 0.00060 -0.00631 0.01046 0.00416 -1.33256 D76 2.87774 -0.00063 -0.00815 0.00011 -0.00805 2.86969 D77 -1.35186 -0.00019 -0.00818 0.00095 -0.00725 -1.35911 D78 0.82480 -0.00024 -0.00854 0.00131 -0.00725 0.81755 D79 -1.30595 -0.00013 -0.00643 0.00479 -0.00163 -1.30758 D80 0.74763 0.00031 -0.00646 0.00564 -0.00082 0.74681 D81 2.92429 0.00026 -0.00682 0.00600 -0.00082 2.92347 D82 2.78570 0.00000 0.00109 0.00254 0.00362 2.78933 D83 0.66569 0.00010 0.00141 0.00255 0.00396 0.66965 D84 -1.31136 -0.00006 0.00056 0.00201 0.00257 -1.30879 D85 -1.41019 -0.00011 0.00028 0.00007 0.00035 -1.40984 D86 2.75298 -0.00002 0.00060 0.00009 0.00069 2.75367 D87 0.77593 -0.00018 -0.00025 -0.00045 -0.00070 0.77523 D88 0.69899 0.00016 0.00225 0.00226 0.00452 0.70351 D89 -1.42102 0.00025 0.00257 0.00228 0.00485 -1.41616 D90 2.88511 0.00009 0.00172 0.00173 0.00346 2.88857 D91 -1.48868 -0.00007 -0.00098 -0.00351 -0.00449 -1.49318 D92 0.50616 -0.00019 -0.00163 -0.00477 -0.00640 0.49975 D93 2.58252 -0.00014 -0.00127 -0.00298 -0.00425 2.57827 D94 2.69861 0.00021 0.00033 -0.00254 -0.00221 2.69640 D95 -1.58973 0.00010 -0.00031 -0.00380 -0.00412 -1.59385 D96 0.48663 0.00015 0.00005 -0.00201 -0.00196 0.48467 D97 0.54039 0.00024 0.00076 -0.00342 -0.00266 0.53773 D98 2.53523 0.00012 0.00011 -0.00468 -0.00457 2.53066 D99 -1.67159 0.00017 0.00048 -0.00289 -0.00241 -1.67400 D100 -0.79087 0.00008 0.00174 -0.00026 0.00148 -0.78939 D101 -2.84220 0.00026 0.00174 0.00180 0.00354 -2.83866 D102 1.35796 0.00005 0.00190 -0.00124 0.00067 1.35863 D103 1.35958 -0.00011 0.00029 -0.00077 -0.00047 1.35910 D104 -0.69175 0.00007 0.00029 0.00129 0.00158 -0.69017 D105 -2.77478 -0.00013 0.00046 -0.00174 -0.00128 -2.77607 D106 -2.95219 -0.00001 0.00110 -0.00087 0.00023 -2.95196 D107 1.27967 0.00017 0.00110 0.00119 0.00229 1.28195 D108 -0.80336 -0.00004 0.00126 -0.00184 -0.00058 -0.80394 D109 -0.00526 0.00025 0.00075 0.00202 0.00277 -0.00249 D110 3.13462 0.00011 0.00178 -0.00029 0.00149 3.13612 D111 -3.11618 0.00006 0.00058 -0.00092 -0.00035 -3.11652 D112 0.02371 -0.00008 0.00161 -0.00324 -0.00163 0.02208 D113 -0.03663 -0.00016 0.00013 -0.00231 -0.00218 -0.03881 D114 3.10706 0.00000 -0.00114 0.00054 -0.00060 3.10646 D115 3.10039 -0.00006 0.00023 -0.00137 -0.00114 3.09925 D116 -0.03910 0.00011 -0.00104 0.00148 0.00043 -0.03867 Item Value Threshold Converged? Maximum Force 0.008397 0.002500 NO RMS Force 0.001017 0.001667 YES Maximum Displacement 0.125569 0.010000 NO RMS Displacement 0.031889 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.894487 0.000000 3 P 2.760993 5.321772 0.000000 4 O 1.597456 1.666324 4.067893 0.000000 5 O 1.636746 3.807888 1.647571 2.540627 0.000000 6 O 3.928499 1.601696 6.500382 2.447392 4.941503 7 O 1.578952 3.991430 3.201183 2.487098 2.556971 8 O 3.130503 1.592253 5.648138 2.559417 4.414277 9 O 3.353228 5.557747 1.596518 4.690660 2.562785 10 O 4.033424 6.239606 1.589402 5.023562 2.513606 11 O 9.066093 6.911565 11.195421 7.485537 9.579212 12 O 8.147107 5.745618 10.041235 6.590550 8.412850 13 O 5.569237 3.746781 7.592056 4.009742 5.974410 14 O 1.493843 3.164774 3.234604 2.589731 2.586551 15 O 3.691838 1.472038 5.569753 2.634900 4.065788 16 O 3.044150 5.908487 1.486775 4.471678 2.557455 17 O 8.208212 8.277102 9.860587 7.457733 8.871255 18 N 6.933611 5.667087 8.879441 5.526624 7.391773 19 N 4.966441 4.285718 7.142924 3.765832 5.758115 20 N 6.003291 6.195817 7.871034 5.313384 6.840193 21 N 8.343280 7.578325 10.116516 7.149189 8.806463 22 C 5.297760 2.652016 7.767887 3.779660 6.164991 23 C 6.856006 5.118636 8.827646 5.324893 7.244402 24 C 5.847031 3.413966 8.007403 4.263062 6.360079 25 C 7.694211 5.526627 9.892352 6.109692 8.269484 26 C 7.380972 4.885624 9.542249 5.791132 7.894739 27 C 6.207234 5.348839 8.218488 4.946456 6.820562 28 C 7.165982 7.082160 8.952505 6.314942 7.857522 29 C 7.192944 6.641942 9.053191 6.087959 7.782227 30 C 4.923865 4.909737 7.009949 4.092580 5.839373 31 C 8.172903 7.057316 9.988451 6.833765 8.567620 32 H 2.139640 4.853964 2.704648 3.319404 2.590355 33 H 2.683274 2.161625 4.985549 2.653802 3.952609 34 H 4.682013 7.046252 2.149500 5.719514 3.261113 35 H 3.014324 5.116904 2.151905 4.392341 2.726838 36 H 9.380463 7.386349 11.539926 7.831479 9.952780 37 H 8.184365 5.682831 10.008303 6.676127 8.398234 38 H 4.330224 3.306175 6.633281 2.962709 5.147549 39 H 5.638669 2.780470 8.070937 4.237748 6.506436 40 H 5.919827 3.472172 8.503227 4.440972 6.930508 41 H 7.443820 5.794910 9.172251 5.951825 7.614916 42 H 5.699733 3.278710 7.630361 4.195880 5.999556 43 H 7.509172 5.365905 9.885567 5.958791 8.285467 44 H 7.829458 5.144223 10.121274 6.266876 8.481214 45 H 4.108367 4.428172 6.284927 3.498332 5.195998 46 H 9.003906 7.727429 10.752662 7.617095 9.306217 6 7 8 9 10 6 O 0.000000 7 O 4.550978 0.000000 8 O 2.500466 4.136158 0.000000 9 O 6.963767 4.185182 5.606346 0.000000 10 O 7.385509 4.476480 6.839322 2.491811 0.000000 11 O 5.580687 9.361633 7.984641 11.949798 11.568782 12 O 4.910787 8.865312 6.982732 10.561066 10.277022 13 O 2.731877 5.994949 5.114056 8.370424 8.000198 14 O 4.436784 2.639302 2.723552 3.104647 4.658453 15 O 2.616945 5.023219 2.647401 5.631540 6.203719 16 O 6.876987 2.728510 6.062799 2.648995 2.638029 17 O 7.158658 7.212091 8.929070 11.180604 10.440037 18 N 4.402022 6.849856 6.841036 9.919212 9.261857 19 N 3.147610 4.622639 5.159743 8.181776 7.846093 20 N 5.226231 5.030682 6.731708 9.084530 8.642165 21 N 6.301580 7.867996 8.607345 11.339915 10.474214 22 C 1.443996 5.980475 3.498492 8.166917 8.529005 23 C 3.932821 7.102227 6.403343 9.699700 9.163398 24 C 2.466148 6.543145 4.656863 8.531903 8.499949 25 C 4.183415 8.030536 6.605922 10.614393 10.347755 26 C 3.806613 8.010749 5.983704 10.067102 9.981916 27 C 4.103076 5.878562 6.352846 9.320843 8.749186 28 C 5.956985 6.295968 7.786533 10.219749 9.562095 29 C 5.410509 6.614656 7.556280 10.267426 9.550410 30 C 3.969102 4.165651 5.491389 8.124223 7.840071 31 C 5.779645 7.945287 8.209497 11.119465 10.285549 32 H 5.510051 0.994414 4.983466 3.829655 3.967012 33 H 3.340136 3.792967 0.991300 4.789082 6.263552 34 H 8.106162 4.841969 7.629223 3.152002 0.972537 35 H 6.543192 3.932736 4.926070 0.978580 3.357707 36 H 5.962437 9.519898 8.402600 12.375270 11.948337 37 H 5.067329 9.055902 6.881610 10.394542 10.224113 38 H 2.188877 4.288043 4.285108 7.544735 7.364739 39 H 2.093346 6.514994 3.358948 8.261840 8.858783 40 H 2.012309 6.384424 4.043881 8.963753 9.338983 41 H 4.792406 7.746252 7.189907 10.068843 9.325327 42 H 2.855788 6.605400 4.639615 8.050890 8.006125 43 H 3.862824 7.737632 6.238911 10.594991 10.496198 44 H 4.059665 8.508808 6.006721 10.524844 10.665948 45 H 3.740698 3.261305 4.791064 7.320450 7.275146 46 H 6.471903 8.878669 8.946635 11.857274 10.950815 11 12 13 14 15 11 O 0.000000 12 O 2.703283 0.000000 13 O 3.606738 3.080037 0.000000 14 O 9.901787 8.834549 6.525488 0.000000 15 O 7.008972 5.306615 3.931604 3.879419 0.000000 16 O 11.597208 10.757954 8.058153 3.585285 6.467766 17 O 7.287017 8.877823 6.443565 9.399451 9.308964 18 N 3.213564 4.308850 2.337285 8.069103 6.151312 19 N 5.202005 5.754873 2.843929 6.079177 5.262156 20 N 6.973392 8.002217 5.178495 7.127947 7.350978 21 N 4.598096 6.342683 4.565518 9.574661 8.235119 22 C 4.533502 3.758878 2.437147 5.730433 3.070261 23 C 2.486035 2.882875 1.416121 7.868031 5.316380 24 C 3.651906 2.454035 1.445674 6.513403 3.357895 25 C 1.401391 2.380316 2.348835 8.504971 5.710574 26 C 2.446783 1.411075 2.391808 8.019640 4.759900 27 C 4.383589 5.396332 2.846390 7.370118 6.120460 28 C 6.442476 7.831413 5.280446 8.356321 8.098070 29 C 5.073290 6.503870 4.178606 8.404146 7.470803 30 C 6.449422 7.129369 4.199572 6.025846 6.077163 31 C 3.452880 5.100322 3.666294 9.364661 7.528509 32 H 10.220186 9.688484 6.814254 3.047697 5.757696 33 H 8.881517 7.803979 5.842377 1.886394 3.031428 34 H 12.165296 10.996468 8.625885 5.365341 7.094532 35 H 11.759902 10.419209 8.231115 2.379632 5.319000 36 H 0.970552 3.652294 4.049604 10.267720 7.637718 37 H 3.619114 0.969722 3.603779 8.752521 5.033744 38 H 5.134911 5.239345 2.266833 5.368666 4.256675 39 H 5.152343 4.018252 3.370741 5.813701 2.918751 40 H 4.201354 4.078592 2.834351 6.355619 4.110212 41 H 2.630632 2.713962 2.083350 8.508164 5.767491 42 H 4.430723 2.569682 2.054182 6.309041 2.765506 43 H 2.075998 3.316583 2.697333 8.251831 5.803081 44 H 2.887063 2.086028 3.309079 8.296260 5.048766 45 H 7.183671 7.586586 4.614993 5.114563 5.716476 46 H 3.120266 4.885500 4.113365 10.184137 8.038073 16 17 18 19 20 16 O 0.000000 17 O 9.300811 0.000000 18 N 9.035939 4.604917 0.000000 19 N 7.065789 4.075982 2.490120 0.000000 20 N 7.343357 2.305906 4.097930 2.381780 0.000000 21 N 10.001506 3.059915 2.256188 3.567527 3.766996 22 C 8.248600 7.640384 4.217959 3.763660 5.991217 23 C 9.208489 6.031843 1.454905 3.204586 5.263457 24 C 8.606348 7.631997 3.530293 3.881445 6.249977 25 C 10.292513 6.791220 2.520903 4.069637 6.076909 26 C 10.129823 8.047281 3.692545 4.768563 7.016126 27 C 8.182699 3.607764 1.373827 1.368595 2.740703 28 C 8.507628 1.218020 3.610158 2.859221 1.429683 29 C 8.845705 2.386569 2.218625 2.414094 2.424909 30 C 6.648123 3.470097 3.660113 1.380909 1.287173 31 C 10.063992 4.270710 1.396823 3.545570 4.498950 32 H 1.874204 7.681179 7.602862 5.429636 5.608051 33 H 5.403058 9.390617 7.554967 5.739815 7.132927 34 H 2.692836 10.529273 9.703980 8.268977 8.835659 35 H 2.915772 11.071291 9.820744 7.972468 8.892386 36 H 11.828290 6.682965 3.071808 5.121795 6.617869 37 H 10.830949 9.697827 5.149380 6.361937 8.677997 38 H 6.723895 5.088399 2.810592 1.013901 3.284085 39 H 8.656631 8.704253 5.262242 4.824373 7.006420 40 H 8.834870 7.179089 4.032384 3.613990 5.658115 41 H 9.643353 6.596244 2.074411 4.077627 6.028938 42 H 8.399595 8.447070 4.326189 4.609291 6.988161 43 H 10.166148 6.350093 2.651621 3.684198 5.550209 44 H 10.704540 8.664268 4.541844 5.398607 7.585296 45 H 5.854246 4.365120 4.543547 2.074607 2.062026 46 H 10.919932 5.191408 2.158457 4.538990 5.577737 21 22 23 24 25 21 N 0.000000 22 C 6.284039 0.000000 23 C 3.639179 3.403419 0.000000 24 C 5.767480 1.531838 2.347245 0.000000 25 C 4.401691 3.197170 1.543687 2.375778 0.000000 26 C 5.792968 2.557588 2.370310 1.547860 1.536204 27 C 2.264390 4.321925 2.566572 4.056556 3.515205 28 C 2.581789 6.455838 4.985340 6.459047 5.794169 29 C 1.382534 5.651560 3.649673 5.398442 4.500049 30 C 4.072744 4.832231 4.557486 5.175559 5.372314 31 C 1.304713 5.544254 2.528445 4.804415 3.311246 32 H 8.499517 6.930414 7.900409 7.418761 8.908752 33 H 9.256333 4.430173 7.172602 5.484772 7.492454 34 H 10.742471 9.282541 9.720680 9.232845 10.969399 35 H 11.282439 7.764317 9.588379 8.291652 10.394060 36 H 4.009200 5.039564 2.801643 4.307549 1.935490 37 H 7.248372 3.900577 3.699080 2.708014 3.234151 38 H 4.358575 2.916703 3.044589 3.122493 3.851511 39 H 7.349014 1.094779 4.326869 2.169345 3.928919 40 H 5.902050 1.092945 3.433371 2.183416 2.937080 41 H 3.953026 4.237539 1.096729 2.928782 2.167821 42 H 6.579631 2.161798 3.085037 1.093546 3.290992 43 H 4.325618 2.951919 2.153547 2.686129 1.101293 44 H 6.541342 2.642006 3.348015 2.213763 2.196147 45 H 5.156470 4.846686 5.236070 5.415068 5.997393 46 H 2.132205 6.050998 2.792481 5.121184 3.382403 26 27 28 29 30 26 C 0.000000 27 C 4.563695 0.000000 28 C 6.963780 2.471547 0.000000 29 C 5.741058 1.385315 1.465588 0.000000 30 C 6.101822 2.325067 2.373536 2.707485 0.000000 31 C 4.679733 2.194263 3.575628 2.135397 4.443812 32 H 8.897803 6.622308 6.854429 7.260931 4.888189 33 H 6.871580 6.992305 8.276252 8.151579 5.924223 34 H 10.701265 9.133983 9.735998 9.820445 8.151053 35 H 9.824461 9.181861 10.088786 10.161283 7.889932 36 H 3.266525 4.156607 5.945894 4.608406 6.258224 37 H 1.950965 6.154373 8.614663 7.330242 7.721192 38 H 4.230843 2.095274 3.872142 3.339399 2.101907 39 H 2.954263 5.415928 7.524272 6.740280 5.824966 40 H 2.700787 4.067642 6.048090 5.281317 4.611454 41 H 2.767263 3.325770 5.626223 4.230619 5.397663 42 H 2.199374 4.864258 7.261455 6.217869 5.863392 43 H 2.153216 3.274185 5.357655 4.219752 4.863793 44 H 1.100061 5.296361 7.594716 6.446895 6.655807 45 H 6.512464 3.284318 3.368556 3.796882 1.091114 46 H 4.725389 3.222578 4.604278 3.193259 5.508500 31 32 33 34 35 31 C 0.000000 32 H 8.634711 0.000000 33 H 8.915228 4.517160 0.000000 34 H 10.645819 4.181875 7.047467 0.000000 35 H 11.066434 3.718255 4.039083 4.022245 0.000000 36 H 3.000979 10.369540 9.295804 12.493506 12.179799 37 H 6.020046 9.868483 7.671318 10.994728 10.244642 38 H 4.083355 5.164520 4.902992 7.887004 7.302548 39 H 6.566071 7.452902 4.297048 9.675204 7.798541 40 H 5.253221 7.362710 5.008896 10.046054 8.518193 41 H 2.720648 8.477150 7.914151 9.863979 10.048405 42 H 5.581944 7.419431 5.365878 8.789038 7.866648 43 H 3.480694 8.656007 7.156221 11.108419 10.293190 44 H 5.493162 9.435362 6.944233 11.422804 10.195724 45 H 5.457027 4.026588 5.109905 7.606449 7.018000 46 H 1.082832 9.563031 9.680699 11.326896 11.835303 36 37 38 39 40 36 H 0.000000 37 H 4.578724 0.000000 38 H 5.237984 5.730806 0.000000 39 H 5.750717 3.913957 3.946467 0.000000 40 H 4.555784 4.381737 2.979232 1.776252 0.000000 41 H 3.037362 3.539875 3.935793 5.058628 4.404121 42 H 5.176583 2.486004 3.765366 2.422058 3.071448 43 H 2.233065 4.061312 3.535351 3.733095 2.342625 44 H 3.659733 2.318067 4.835512 2.718282 2.600187 45 H 7.080761 8.072540 2.359059 5.727459 4.724426 46 H 2.669797 5.832807 4.965077 7.001384 5.795522 41 42 43 44 45 41 H 0.000000 42 H 3.374770 0.000000 43 H 3.049602 3.747868 0.000000 44 H 3.828208 2.809243 2.428896 0.000000 45 H 6.099356 6.000087 5.457093 6.990094 0.000000 46 H 2.628597 5.830462 3.788818 5.547288 6.502997 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.139593 0.105178 -0.546735 2 15 0 1.086913 -1.896590 -0.943586 3 15 0 5.243984 0.689718 1.142327 4 8 0 1.642927 -0.428936 -0.383699 5 8 0 3.732548 0.054859 0.977997 6 8 0 -0.403585 -1.421466 -1.287247 7 8 0 2.938730 1.638416 -0.865993 8 8 0 1.762751 -2.026894 -2.379390 9 8 0 6.218310 -0.474755 0.648806 10 8 0 5.437284 0.669834 2.719805 11 8 0 -5.659464 -1.781347 0.554024 12 8 0 -3.847796 -3.558632 1.485074 13 8 0 -2.127576 -1.095440 0.806724 14 8 0 3.971698 -0.711217 -1.480902 15 8 0 1.222681 -2.998035 0.023513 16 8 0 5.302502 2.002714 0.447260 17 8 0 -3.416153 5.042980 -0.669387 18 7 0 -3.630016 0.694800 0.831564 19 7 0 -1.664459 1.364785 -0.542628 20 7 0 -1.658909 3.651174 -1.209913 21 7 0 -4.666699 2.698645 0.848277 22 6 0 -1.515613 -2.338319 -1.198380 23 6 0 -3.468524 -0.729936 1.078132 24 6 0 -2.078579 -2.417585 0.224053 25 6 0 -4.321257 -1.635829 0.164254 26 6 0 -3.531513 -2.950589 0.251631 27 6 0 -2.860566 1.560726 0.092971 28 6 0 -2.917321 3.934398 -0.593328 29 6 0 -3.501735 2.788626 0.109249 30 6 0 -1.130703 2.478409 -1.160572 31 6 0 -4.713767 1.462764 1.263800 32 1 0 3.705313 2.168492 -0.519251 33 1 0 2.737506 -1.851209 -2.338615 34 1 0 5.780589 1.516804 3.052389 35 1 0 6.023736 -0.728269 -0.276121 36 1 0 -6.140803 -0.985601 0.276404 37 1 0 -3.365410 -4.397357 1.549914 38 1 0 -1.174507 0.477451 -0.518496 39 1 0 -1.216733 -3.333311 -1.543637 40 1 0 -2.251296 -1.933613 -1.898032 41 1 0 -3.731600 -0.923766 2.125049 42 1 0 -1.416317 -3.022068 0.850034 43 1 0 -4.239363 -1.250514 -0.864178 44 1 0 -3.749620 -3.614573 -0.597891 45 1 0 -0.162905 2.295698 -1.630161 46 1 0 -5.476741 1.028769 1.897869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1766990 0.0712254 0.0577054 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4128.6456381164 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50414658 A.U. after 12 cycles Convg = 0.3985D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007574124 RMS 0.000832876 Step number 52 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.41D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.00754 0.00268 0.00297 0.00381 0.00633 Eigenvalues --- 0.00953 0.01030 0.01137 0.01322 0.01350 Eigenvalues --- 0.01478 0.01984 0.02135 0.02266 0.02370 Eigenvalues --- 0.02389 0.02454 0.02687 0.02859 0.03002 Eigenvalues --- 0.03275 0.03385 0.03654 0.04343 0.04482 Eigenvalues --- 0.04777 0.04957 0.05327 0.05364 0.05452 Eigenvalues --- 0.05616 0.05639 0.05731 0.05935 0.06096 Eigenvalues --- 0.06528 0.06678 0.07419 0.07651 0.08083 Eigenvalues --- 0.09015 0.09753 0.11985 0.12425 0.12982 Eigenvalues --- 0.13597 0.14025 0.14501 0.15146 0.15364 Eigenvalues --- 0.15464 0.15603 0.15865 0.15970 0.15985 Eigenvalues --- 0.16008 0.16023 0.16072 0.16383 0.16521 Eigenvalues --- 0.16889 0.17224 0.17479 0.18101 0.18685 Eigenvalues --- 0.19973 0.20399 0.21196 0.21336 0.21978 Eigenvalues --- 0.22175 0.22607 0.23326 0.23873 0.24449 Eigenvalues --- 0.24926 0.24962 0.25023 0.25260 0.25489 Eigenvalues --- 0.26779 0.27287 0.27564 0.28121 0.29758 Eigenvalues --- 0.33264 0.33918 0.34119 0.34243 0.34276 Eigenvalues --- 0.34296 0.34419 0.35962 0.38186 0.39574 Eigenvalues --- 0.39921 0.40720 0.41656 0.42936 0.44256 Eigenvalues --- 0.45617 0.47060 0.49587 0.51061 0.51128 Eigenvalues --- 0.51496 0.52462 0.54710 0.55301 0.56641 Eigenvalues --- 0.57846 0.59230 0.60856 0.61336 0.64426 Eigenvalues --- 0.66990 0.68933 0.75636 0.77214 0.77596 Eigenvalues --- 0.80142 0.82993 0.93362 0.93868 0.95105 Eigenvalues --- 0.95452 0.98903 0.99548 0.99947 1.01382 Eigenvalues --- 1.02853 1.258711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.007540 Eigenvector: 1 R1 0.01260 R2 0.05179 R3 -0.03682 R4 -0.00405 R5 -0.04233 R6 -0.00316 R7 0.02045 R8 0.00012 R9 -0.01330 R10 0.02316 R11 0.00454 R12 0.00641 R13 0.01033 R14 0.03716 R15 0.00599 R16 -0.00703 R17 0.00117 R18 -0.00409 R19 0.00155 R20 -0.00906 R21 -0.00065 R22 -0.01007 R23 0.01141 R24 0.00014 R25 0.01162 R26 -0.00354 R27 0.00408 R28 -0.00261 R29 0.01405 R30 0.00312 R31 -0.00690 R32 -0.00418 R33 -0.00068 R34 -0.00179 R35 0.00708 R36 0.00047 R37 -0.00136 R38 0.00389 R39 0.00024 R40 -0.00489 R41 -0.00354 R42 -0.00586 R43 0.00473 R44 0.00139 R45 0.00289 R46 -0.00282 R47 0.00082 R48 0.00090 A1 -0.02495 A2 0.02663 A3 0.01008 A4 -0.01036 A5 -0.01655 A6 0.01148 A7 0.03052 A8 0.00683 A9 -0.01313 A10 -0.01485 A11 -0.01245 A12 0.00856 A13 0.01634 A14 0.01377 A15 0.00966 A16 -0.00843 A17 -0.01118 A18 -0.01347 A19 0.07560 A20 -0.00143 A21 -0.00954 A22 0.01421 A23 0.01206 A24 0.01056 A25 0.00533 A26 0.00079 A27 0.00105 A28 0.00095 A29 0.00767 A30 -0.00833 A31 -0.00003 A32 -0.00547 A33 0.01679 A34 -0.00771 A35 0.00501 A36 -0.00059 A37 0.00835 A38 -0.01031 A39 -0.00431 A40 0.00927 A41 0.00368 A42 -0.00815 A43 0.01726 A44 0.01031 A45 -0.00195 A46 -0.03068 A47 -0.00676 A48 0.01226 A49 0.00305 A50 -0.00388 A51 -0.00028 A52 0.02835 A53 -0.02244 A54 -0.00508 A55 0.00605 A56 0.00116 A57 -0.00120 A58 0.00474 A59 -0.00154 A60 -0.00969 A61 0.00045 A62 0.01296 A63 0.00620 A64 -0.00194 A65 -0.00724 A66 -0.01072 A67 -0.00096 A68 -0.00045 A69 0.00166 A70 0.00146 A71 0.00060 A72 -0.00200 A73 0.00076 A74 -0.00268 A75 0.00205 A76 -0.00087 A77 -0.00659 A78 0.00737 A79 0.00026 A80 -0.00395 A81 0.00368 D1 -0.23626 D2 -0.22578 D3 -0.26740 D4 0.20841 D5 0.22482 D6 0.22060 D7 -0.18819 D8 -0.16725 D9 -0.14439 D10 0.30488 D11 0.29927 D12 0.30660 D13 0.01726 D14 0.00458 D15 0.01604 D16 0.05405 D17 0.08423 D18 0.05946 D19 -0.14024 D20 -0.14059 D21 -0.13767 D22 -0.11617 D23 -0.09902 D24 -0.13462 D25 -0.03378 D26 -0.05299 D27 -0.01888 D28 0.02638 D29 0.01600 D30 0.03257 D31 -0.05665 D32 -0.04561 D33 -0.05830 D34 -0.00902 D35 -0.01400 D36 -0.01340 D37 0.08493 D38 0.06384 D39 0.08346 D40 -0.03071 D41 -0.06413 D42 -0.05609 D43 0.00637 D44 0.00053 D45 0.01008 D46 -0.00735 D47 -0.01319 D48 -0.00364 D49 -0.00566 D50 -0.01502 D51 0.00635 D52 -0.00300 D53 0.01765 D54 0.01859 D55 0.00724 D56 0.00818 D57 -0.05683 D58 -0.04626 D59 0.01092 D60 0.02149 D61 0.03908 D62 0.02785 D63 -0.02923 D64 -0.04046 D65 0.01646 D66 -0.00228 D67 -0.01527 D68 -0.00331 D69 0.00599 D70 -0.04157 D71 -0.00818 D72 -0.00930 D73 0.09885 D74 0.11366 D75 0.11071 D76 0.09814 D77 0.11295 D78 0.11001 D79 0.09657 D80 0.11137 D81 0.10843 D82 -0.02777 D83 -0.03539 D84 -0.02621 D85 -0.01681 D86 -0.02443 D87 -0.01524 D88 -0.03735 D89 -0.04497 D90 -0.03578 D91 0.02400 D92 0.03802 D93 0.02113 D94 0.00666 D95 0.02068 D96 0.00379 D97 0.01878 D98 0.03280 D99 0.01591 D100 -0.00727 D101 -0.01180 D102 0.00249 D103 0.00348 D104 -0.00106 D105 0.01323 D106 0.00051 D107 -0.00402 D108 0.01027 D109 -0.00169 D110 0.04042 D111 -0.01008 D112 0.03203 D113 0.02600 D114 -0.02576 D115 0.04570 D116 -0.00606 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.74971 -1.15769 -0.12300 -0.46902 Cosine: 0.974 > 0.710 Length: 0.993 GDIIS step was calculated using 4 of the last 35 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.12975385 RMS(Int)= 0.00429603 Iteration 2 RMS(Cart)= 0.01330866 RMS(Int)= 0.00016921 Iteration 3 RMS(Cart)= 0.00012016 RMS(Int)= 0.00015733 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015733 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01875 0.00031 0.00143 -0.00411 -0.00267 3.01608 R2 3.09300 -0.00024 -0.00707 -0.02887 -0.03595 3.05706 R3 2.98379 0.00116 0.00418 0.01486 0.01905 3.00284 R4 2.82295 -0.00148 0.00081 0.00561 0.00642 2.82937 R5 3.14890 0.00093 0.00189 0.01627 0.01815 3.16705 R6 3.02677 0.00000 -0.00100 -0.00187 -0.00287 3.02390 R7 3.00892 -0.00022 0.00211 -0.00447 -0.00236 3.00656 R8 2.78175 0.00019 0.00020 -0.00001 0.00019 2.78194 R9 3.11346 0.00121 0.00550 0.01738 0.02288 3.13634 R10 3.01698 -0.00343 -0.00492 -0.01525 -0.02017 2.99681 R11 3.00353 -0.00169 -0.00164 -0.00531 -0.00695 2.99659 R12 2.80960 0.00087 -0.00081 -0.00243 -0.00324 2.80636 R13 2.72876 0.00144 0.00522 0.00418 0.00940 2.73816 R14 1.87917 -0.00161 -0.00490 -0.01575 -0.02065 1.85852 R15 1.87328 -0.00205 -0.00577 -0.00904 -0.01481 1.85847 R16 1.84925 0.00096 0.00624 0.01068 0.01691 1.86616 R17 1.83783 0.00006 0.00029 -0.00050 -0.00021 1.83761 R18 2.64824 0.00045 0.00168 0.00204 0.00372 2.65197 R19 1.83408 -0.00005 -0.00011 -0.00051 -0.00062 1.83345 R20 2.66655 0.00117 0.00315 0.00610 0.00924 2.67579 R21 1.83251 0.00002 0.00016 0.00043 0.00060 1.83310 R22 2.67608 0.00050 0.00121 0.00577 0.00694 2.68302 R23 2.73193 -0.00022 0.00226 -0.00145 0.00077 2.73270 R24 2.30172 -0.00016 -0.00004 -0.00036 -0.00040 2.30132 R25 2.74937 -0.00072 -0.00064 -0.00507 -0.00571 2.74366 R26 2.59616 0.00016 -0.00130 0.00097 -0.00029 2.59587 R27 2.63961 -0.00044 -0.00039 -0.00207 -0.00246 2.63715 R28 2.58627 0.00028 0.00090 0.00248 0.00348 2.58975 R29 2.60954 -0.00120 0.00041 -0.00520 -0.00470 2.60484 R30 1.91600 -0.00011 -0.00085 -0.00194 -0.00280 1.91320 R31 2.70171 0.00056 0.00058 0.00277 0.00324 2.70495 R32 2.43240 0.00055 0.00052 0.00114 0.00164 2.43404 R33 2.61261 0.00015 0.00044 -0.00009 0.00032 2.61293 R34 2.46555 0.00019 0.00055 0.00095 0.00145 2.46700 R35 2.89475 -0.00034 -0.00208 -0.00405 -0.00613 2.88862 R36 2.06883 -0.00018 0.00049 -0.00007 0.00042 2.06925 R37 2.06537 -0.00012 0.00020 -0.00017 0.00003 2.06540 R38 2.91715 -0.00019 -0.00129 -0.00157 -0.00284 2.91430 R39 2.07252 -0.00001 -0.00013 -0.00049 -0.00063 2.07189 R40 2.92503 -0.00044 -0.00300 0.00067 -0.00231 2.92272 R41 2.06650 0.00037 -0.00012 0.00009 -0.00003 2.06647 R42 2.90301 -0.00041 -0.00294 0.00075 -0.00216 2.90085 R43 2.08114 -0.00019 -0.00124 -0.00220 -0.00344 2.07770 R44 2.07881 -0.00002 0.00023 -0.00090 -0.00067 2.07814 R45 2.61787 -0.00024 -0.00059 -0.00083 -0.00137 2.61650 R46 2.76956 0.00016 0.00088 0.00132 0.00212 2.77168 R47 2.06191 -0.00071 -0.00191 -0.00161 -0.00352 2.05839 R48 2.04626 -0.00006 0.00022 -0.00051 -0.00029 2.04597 A1 1.80705 -0.00029 0.00171 0.01313 0.01484 1.82189 A2 1.79889 -0.00261 0.00202 -0.00364 -0.00166 1.79723 A3 1.98556 0.00078 0.00720 -0.00041 0.00680 1.99237 A4 1.83827 0.00303 -0.00421 0.00761 0.00333 1.84160 A5 1.94330 -0.00239 -0.00624 -0.00641 -0.01274 1.93056 A6 2.06588 0.00145 -0.00017 -0.00697 -0.00725 2.05862 A7 1.69243 -0.00051 0.00404 0.00023 0.00426 1.69669 A8 1.80641 0.00062 0.00345 -0.00088 0.00259 1.80900 A9 1.99053 0.00043 -0.00250 -0.00108 -0.00364 1.98688 A10 1.79854 0.00008 -0.00826 -0.00436 -0.01261 1.78593 A11 2.03616 -0.00019 0.00828 0.00845 0.01671 2.05287 A12 2.08523 -0.00040 -0.00407 -0.00268 -0.00672 2.07851 A13 1.82138 -0.00077 -0.01182 -0.02032 -0.03210 1.78928 A14 1.77802 0.00011 0.00346 0.00665 0.01027 1.78829 A15 1.90686 0.00238 -0.00444 -0.01317 -0.01751 1.88935 A16 1.79616 -0.00015 0.00817 0.00947 0.01751 1.81367 A17 2.06644 -0.00025 0.00734 0.01878 0.02574 2.09218 A18 2.06037 -0.00131 -0.00407 -0.00471 -0.00914 2.05123 A19 2.18074 0.00046 0.00847 -0.02033 -0.01186 2.16888 A20 1.99699 0.00757 0.00233 -0.01852 -0.01619 1.98080 A21 2.11191 -0.00067 0.00455 0.00415 0.00871 2.12061 A22 1.92735 -0.00107 0.00016 -0.00484 -0.00468 1.92267 A23 1.94526 0.00017 0.00302 -0.00028 0.00274 1.94800 A24 1.93884 -0.00004 -0.01295 -0.02113 -0.03408 1.90476 A25 1.95136 -0.00012 -0.00172 -0.00610 -0.00782 1.94354 A26 1.88482 -0.00013 -0.00084 -0.00010 -0.00093 1.88389 A27 1.89615 -0.00007 -0.00271 -0.00189 -0.00459 1.89156 A28 1.92345 -0.00021 -0.00231 -0.00073 -0.00348 1.91997 A29 2.27336 -0.00040 -0.00163 -0.00469 -0.00656 2.26680 A30 2.17982 0.00030 -0.00033 0.00329 0.00268 2.18250 A31 1.82800 0.00009 0.00128 0.00005 0.00126 1.82926 A32 2.01548 0.00027 -0.00045 0.00097 -0.00015 2.01533 A33 2.13717 -0.00047 -0.00398 -0.00807 -0.01312 2.12405 A34 2.12897 0.00018 0.00343 0.00422 0.00643 2.13540 A35 2.12371 -0.00043 -0.00015 -0.00199 -0.00215 2.12156 A36 1.83619 -0.00006 0.00035 -0.00024 0.00014 1.83634 A37 1.95306 -0.00178 0.00114 0.00833 0.00945 1.96251 A38 1.92561 0.00107 -0.01358 0.00042 -0.01330 1.91231 A39 1.81714 0.00038 0.00598 -0.01155 -0.00553 1.81161 A40 1.92426 -0.00044 0.00316 0.00571 0.00885 1.93311 A41 1.94574 0.00102 -0.00007 -0.00680 -0.00683 1.93891 A42 1.89486 -0.00014 0.00342 0.00289 0.00626 1.90112 A43 1.90220 -0.00002 -0.00200 -0.00627 -0.00817 1.89403 A44 1.83190 -0.00012 -0.00104 -0.00406 -0.00527 1.82663 A45 1.94387 0.00001 -0.00122 0.00240 0.00121 1.94508 A46 1.99657 0.00010 -0.00170 0.01099 0.00934 2.00590 A47 1.88412 0.00003 0.00043 0.00081 0.00117 1.88528 A48 1.90594 0.00000 0.00543 -0.00386 0.00156 1.90750 A49 1.91706 -0.00031 -0.00238 -0.00514 -0.00750 1.90956 A50 1.85035 0.00015 0.00054 0.00070 0.00105 1.85140 A51 1.87062 0.00014 -0.00044 0.00173 0.00136 1.87197 A52 1.95987 0.00055 0.00236 -0.00816 -0.00572 1.95415 A53 1.91515 -0.00034 0.00131 0.00996 0.01125 1.92640 A54 1.94757 -0.00019 -0.00162 0.00080 -0.00081 1.94676 A55 2.00840 -0.00015 -0.00052 -0.00265 -0.00311 2.00529 A56 1.96733 -0.00003 0.00021 0.00007 0.00032 1.96765 A57 1.94665 0.00003 0.00034 -0.00001 0.00028 1.94694 A58 1.75645 0.00004 -0.00091 -0.00140 -0.00244 1.75401 A59 1.88225 0.00004 -0.00045 -0.00045 -0.00088 1.88137 A60 1.89055 0.00009 0.00132 0.00474 0.00608 1.89662 A61 1.95450 0.00003 -0.00362 -0.00248 -0.00607 1.94843 A62 1.87893 -0.00011 -0.00218 -0.00597 -0.00814 1.87079 A63 1.95035 0.00003 -0.00109 -0.00397 -0.00505 1.94530 A64 1.75874 0.00010 0.00265 0.00302 0.00552 1.76425 A65 1.96080 -0.00002 0.00384 0.00451 0.00834 1.96914 A66 1.95059 -0.00003 0.00050 0.00529 0.00576 1.95635 A67 2.27697 0.00009 -0.00054 0.00034 -0.00040 2.27657 A68 1.86831 -0.00001 -0.00015 0.00000 -0.00011 1.86820 A69 2.13751 -0.00008 0.00082 -0.00040 0.00058 2.13808 A70 2.11047 -0.00001 0.00044 -0.00067 -0.00020 2.11027 A71 2.18728 -0.00004 -0.00075 -0.00004 -0.00076 2.18651 A72 1.98543 0.00005 0.00031 0.00068 0.00090 1.98633 A73 1.91621 -0.00002 -0.00019 -0.00002 -0.00027 1.91594 A74 2.26939 0.00006 0.00069 0.00078 0.00129 2.27067 A75 2.09758 -0.00005 -0.00047 -0.00080 -0.00138 2.09620 A76 2.20595 0.00022 0.00003 0.00129 0.00150 2.20745 A77 1.98274 -0.00000 0.00036 0.00274 0.00300 1.98574 A78 2.09446 -0.00022 -0.00040 -0.00398 -0.00449 2.08997 A79 1.97605 0.00001 -0.00129 0.00026 -0.00100 1.97504 A80 2.10311 0.00014 0.00205 0.00213 0.00413 2.10724 A81 2.20379 -0.00014 -0.00080 -0.00249 -0.00333 2.20046 D1 -1.92010 0.00091 -0.04883 -0.01766 -0.06651 -1.98661 D2 2.45072 -0.00138 -0.04551 -0.02902 -0.07451 2.37621 D3 0.19175 -0.00177 -0.05141 -0.01706 -0.06847 0.12328 D4 -3.04809 -0.00063 -0.02013 -0.13405 -0.15424 3.08086 D5 -1.16511 -0.00256 -0.01873 -0.13063 -0.14939 -1.31449 D6 1.09496 -0.00011 -0.02648 -0.13824 -0.16464 0.93032 D7 2.60806 0.00075 0.01190 0.03078 0.04269 2.65075 D8 0.71916 0.00101 0.01069 0.01526 0.02600 0.74516 D9 -1.46647 0.00059 0.02303 0.02235 0.04534 -1.42114 D10 -2.56319 -0.00080 0.01376 -0.04819 -0.03445 -2.59764 D11 -0.72598 -0.00074 0.00691 -0.05285 -0.04594 -0.77193 D12 1.56730 -0.00045 0.00260 -0.05783 -0.05521 1.51209 D13 -2.60916 0.00087 0.02786 0.10738 0.13517 -2.47399 D14 1.83011 0.00035 0.02469 0.10907 0.13374 1.96385 D15 -0.49060 0.00097 0.03120 0.11004 0.14133 -0.34926 D16 0.87022 -0.00004 0.01462 0.00829 0.02292 0.89314 D17 2.62579 -0.00038 0.01755 0.00704 0.02454 2.65033 D18 -1.36561 -0.00090 0.01796 0.01257 0.03056 -1.33506 D19 -1.40341 0.00001 0.01704 0.16932 0.18601 -1.21739 D20 3.01526 0.00037 0.01059 0.16298 0.17362 -3.09430 D21 0.82273 0.00062 0.01566 0.17136 0.18731 1.01004 D22 1.02952 0.00021 -0.04447 -0.11965 -0.16419 0.86533 D23 2.88053 0.00004 -0.04166 -0.11567 -0.15777 2.72276 D24 -1.09441 -0.00212 -0.03399 -0.09829 -0.13177 -1.22619 D25 -2.31744 -0.00028 0.04470 0.11320 0.15791 -2.15954 D26 2.08168 0.00056 0.05384 0.13004 0.18379 2.26547 D27 -0.23013 0.00209 0.03944 0.09894 0.13847 -0.09166 D28 1.48931 -0.00099 -0.00347 -0.10292 -0.10641 1.38290 D29 -0.66003 0.00006 0.00155 -0.11644 -0.11480 -0.77483 D30 -2.69011 -0.00048 0.00079 -0.11378 -0.11306 -2.80317 D31 1.37365 0.00023 0.01733 0.02224 0.03961 1.41326 D32 -2.90878 0.00016 0.01594 0.01869 0.03459 -2.87420 D33 -0.77753 0.00027 0.01807 0.02492 0.04299 -0.73455 D34 -1.23735 0.00008 0.00991 0.01665 0.02653 -1.21083 D35 3.12819 -0.00000 0.00973 0.01754 0.02731 -3.12769 D36 0.98002 0.00009 0.01129 0.01753 0.02882 1.00884 D37 -2.51471 -0.00015 -0.00942 -0.03280 -0.04223 -2.55694 D38 -0.36864 -0.00011 -0.01313 -0.02552 -0.03860 -0.40724 D39 1.69164 -0.00018 -0.00792 -0.03126 -0.03921 1.65243 D40 2.03522 0.00070 0.01612 0.01496 0.03105 2.06627 D41 -0.08611 0.00013 0.01428 0.02722 0.04143 -0.04468 D42 -2.16831 0.00021 0.01612 0.02506 0.04115 -2.12716 D43 0.33748 0.00010 0.01154 0.02450 0.03593 0.37341 D44 -1.70661 0.00021 0.01528 0.02713 0.04246 -1.66416 D45 2.45122 0.00012 0.00915 0.02421 0.03332 2.48454 D46 -2.88284 -0.00008 -0.00259 -0.00202 -0.00466 -2.88750 D47 1.35625 0.00003 0.00115 0.00061 0.00187 1.35811 D48 -0.76910 -0.00006 -0.00498 -0.00232 -0.00727 -0.77637 D49 -0.09905 -0.00023 -0.01036 -0.02051 -0.03075 -0.12979 D50 3.07310 -0.00033 -0.01510 -0.01834 -0.03336 3.03975 D51 3.10930 -0.00009 0.00166 0.00181 0.00347 3.11277 D52 -0.00174 -0.00020 -0.00308 0.00399 0.00086 -0.00087 D53 -3.07367 0.00035 0.01382 0.01424 0.02822 -3.04545 D54 0.09002 0.00018 0.01723 0.01897 0.03633 0.12635 D55 0.00582 0.00019 0.00259 -0.00691 -0.00431 0.00151 D56 -3.11368 0.00001 0.00601 -0.00218 0.00381 -3.10987 D57 -3.09840 -0.00005 0.00619 0.02442 0.03050 -3.06790 D58 0.00856 0.00007 0.01154 0.02197 0.03344 0.04201 D59 -0.01573 -0.00040 -0.01740 -0.02958 -0.04652 -0.06226 D60 3.09123 -0.00028 -0.01205 -0.03204 -0.04358 3.04765 D61 -0.02249 -0.00017 -0.00891 -0.02127 -0.03019 -0.05268 D62 3.10962 -0.00008 -0.01161 -0.01569 -0.02743 3.08219 D63 -3.10546 0.00020 0.01474 0.03291 0.04811 -3.05735 D64 0.02665 0.00029 0.01203 0.03849 0.05087 0.07752 D65 -3.11796 -0.00010 -0.00145 -0.00926 -0.01074 -3.12869 D66 0.02700 -0.00017 -0.00211 0.00033 -0.00181 0.02519 D67 0.00329 0.00022 0.00446 0.01037 0.01492 0.01821 D68 -3.12827 0.00013 0.00731 0.00443 0.01197 -3.11630 D69 0.00591 -0.00004 -0.00110 -0.00391 -0.00506 0.00085 D70 -3.13231 0.00007 0.00866 0.01288 0.02146 -3.11085 D71 -0.00725 -0.00009 -0.00094 0.00671 0.00579 -0.00146 D72 3.11073 0.00010 -0.00455 0.00172 -0.00273 3.10800 D73 0.71958 -0.00004 0.01231 0.00716 0.01945 0.73903 D74 2.77396 0.00028 0.01291 -0.00042 0.01241 2.78637 D75 -1.33256 0.00018 0.01348 0.00219 0.01561 -1.31695 D76 2.86969 -0.00023 -0.00231 0.01767 0.01544 2.88513 D77 -1.35911 0.00009 -0.00171 0.01010 0.00840 -1.35071 D78 0.81755 -0.00002 -0.00114 0.01270 0.01160 0.82915 D79 -1.30758 -0.00004 0.00408 0.02067 0.02480 -1.28278 D80 0.74681 0.00028 0.00467 0.01310 0.01775 0.76456 D81 2.92347 0.00017 0.00525 0.01570 0.02096 2.94443 D82 2.78933 -0.00000 0.00613 0.01057 0.01668 2.80600 D83 0.66965 0.00008 0.00675 0.01275 0.01946 0.68912 D84 -1.30879 -0.00005 0.00584 0.00827 0.01410 -1.29469 D85 -1.40984 -0.00006 0.00200 0.00628 0.00826 -1.40158 D86 2.75367 0.00002 0.00262 0.00846 0.01105 2.76472 D87 0.77523 -0.00010 0.00171 0.00398 0.00569 0.78092 D88 0.70351 0.00005 0.00541 0.01194 0.01738 0.72089 D89 -1.41616 0.00013 0.00603 0.01412 0.02016 -1.39600 D90 2.88857 0.00001 0.00512 0.00964 0.01480 2.90338 D91 -1.49318 0.00003 -0.00627 -0.01095 -0.01722 -1.51040 D92 0.49975 -0.00002 -0.00878 -0.01718 -0.02601 0.47374 D93 2.57827 -0.00001 -0.00497 -0.00723 -0.01219 2.56608 D94 2.69640 0.00001 -0.00506 -0.00049 -0.00554 2.69087 D95 -1.59385 -0.00005 -0.00756 -0.00671 -0.01433 -1.60818 D96 0.48467 -0.00004 -0.00376 0.00323 -0.00051 0.48416 D97 0.53773 0.00019 -0.00733 -0.00807 -0.01542 0.52232 D98 2.53066 0.00013 -0.00983 -0.01430 -0.02421 2.50645 D99 -1.67400 0.00014 -0.00603 -0.00435 -0.01039 -1.68439 D100 -0.78939 0.00012 -0.00164 0.00210 0.00046 -0.78893 D101 -2.83866 0.00008 0.00201 0.00576 0.00781 -2.83086 D102 1.35863 0.00006 -0.00418 -0.00357 -0.00774 1.35088 D103 1.35910 -0.00005 -0.00273 -0.00189 -0.00460 1.35450 D104 -0.69017 -0.00009 0.00092 0.00176 0.00274 -0.68743 D105 -2.77607 -0.00010 -0.00526 -0.00756 -0.01281 -2.78888 D106 -2.95196 0.00004 -0.00317 -0.00137 -0.00457 -2.95653 D107 1.28195 -0.00000 0.00048 0.00228 0.00278 1.28473 D108 -0.80394 -0.00002 -0.00571 -0.00704 -0.01278 -0.81672 D109 -0.00249 0.00015 0.00271 -0.00023 0.00254 0.00005 D110 3.13612 0.00006 -0.00594 -0.01510 -0.02090 3.11521 D111 -3.11652 0.00006 -0.00153 0.00172 0.00020 -3.11632 D112 0.02208 -0.00004 -0.01019 -0.01316 -0.02324 -0.00116 D113 -0.03881 -0.00011 -0.00642 -0.00698 -0.01338 -0.05219 D114 3.10646 0.00001 0.00421 0.01129 0.01546 3.12192 D115 3.09925 -0.00004 -0.00573 -0.01708 -0.02276 3.07648 D116 -0.03867 0.00008 0.00490 0.00120 0.00608 -0.03259 Item Value Threshold Converged? Maximum Force 0.007574 0.002500 NO RMS Force 0.000833 0.001667 YES Maximum Displacement 0.869969 0.010000 NO RMS Displacement 0.133279 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.892801 0.000000 3 P 2.740810 5.295842 0.000000 4 O 1.596041 1.675929 4.069990 0.000000 5 O 1.617724 3.844511 1.659677 2.539175 0.000000 6 O 3.942950 1.600177 6.503045 2.458204 4.954750 7 O 1.589033 3.974724 3.285302 2.492210 2.552915 8 O 3.148030 1.591005 5.624284 2.568726 4.475507 9 O 3.165646 5.292437 1.585842 4.489158 2.531872 10 O 4.024047 6.229967 1.585725 5.052813 2.530776 11 O 8.935115 6.885722 10.984109 7.364991 9.332407 12 O 7.974975 5.693560 9.777289 6.447791 8.164495 13 O 5.386800 3.680692 7.382701 3.846784 5.727704 14 O 1.497241 3.156960 3.099559 2.597063 2.562066 15 O 3.659364 1.472138 5.501689 2.640141 4.104240 16 O 3.104109 5.966427 1.485060 4.555556 2.550252 17 O 8.170446 8.293481 9.840867 7.423241 8.699317 18 N 6.773572 5.638023 8.674247 5.392510 7.104165 19 N 4.928778 4.296906 7.127506 3.729554 5.644306 20 N 6.019451 6.223835 7.933949 5.319384 6.760103 21 N 8.203168 7.562111 9.935159 7.036989 8.512860 22 C 5.289599 2.661424 7.721859 3.756358 6.130238 23 C 6.679633 5.071061 8.596954 5.173761 6.962840 24 C 5.725473 3.371460 7.837772 4.150843 6.193851 25 C 7.576185 5.501774 9.710978 5.996577 8.053427 26 C 7.262924 4.852197 9.355318 5.680141 7.708584 27 C 6.106778 5.342707 8.108663 4.859845 6.607428 28 C 7.126082 7.096893 8.931670 6.278682 7.694438 29 C 7.101108 6.640730 8.952776 6.011335 7.559319 30 C 4.946498 4.937945 7.076788 4.105194 5.784844 31 C 7.999432 7.026579 9.754263 6.694088 8.242428 32 H 2.137648 4.836271 2.834588 3.321336 2.596122 33 H 2.714747 2.156644 4.968897 2.671602 4.041677 34 H 4.656838 7.025014 2.140850 5.728155 3.218264 35 H 2.681079 4.665154 2.125274 4.007775 2.585520 36 H 9.268146 7.368335 11.357614 7.724555 9.717788 37 H 7.996169 5.611830 9.720561 6.521071 8.150120 38 H 4.277718 3.315849 6.593071 2.912363 5.034980 39 H 5.674413 2.818969 8.059738 4.254209 6.536416 40 H 5.935881 3.493000 8.480955 4.425420 6.896453 41 H 7.207323 5.714812 8.860979 5.760728 7.261105 42 H 5.548825 3.227061 7.420924 4.072618 5.820928 43 H 7.447715 5.368817 9.771956 5.884674 8.127647 44 H 7.768427 5.139102 9.988510 6.198144 8.359526 45 H 4.203206 4.474483 6.435974 3.568694 5.235769 46 H 8.800794 7.687738 10.463255 7.457618 8.940196 6 7 8 9 10 6 O 0.000000 7 O 4.556159 0.000000 8 O 2.485731 4.075526 0.000000 9 O 6.725646 4.110134 5.352108 0.000000 10 O 7.415259 4.609531 6.822265 2.497790 0.000000 11 O 5.606965 9.268432 8.033008 11.552703 11.338918 12 O 4.916803 8.742691 6.998235 10.101518 9.987049 13 O 2.742121 5.857455 5.071664 7.968333 7.817869 14 O 4.472897 2.645188 2.783935 2.755561 4.502201 15 O 2.629071 5.009509 2.641199 5.316825 6.145274 16 O 6.980169 2.896254 6.112942 2.658254 2.626143 17 O 7.219401 7.193876 8.939109 11.032539 10.479388 18 N 4.457174 6.733583 6.841227 9.550592 9.076949 19 N 3.198860 4.595466 5.152273 7.982825 7.887702 20 N 5.279567 5.052820 6.731653 8.992881 8.774725 21 N 6.361988 7.769094 8.613853 11.018111 10.319986 22 C 1.448971 5.970742 3.561847 7.893292 8.485964 23 C 3.966183 6.975491 6.395150 9.289765 8.942383 24 C 2.475336 6.455353 4.665497 8.149634 8.333668 25 C 4.208131 7.944451 6.646776 10.240143 10.159389 26 C 3.811820 7.923967 6.021315 9.674860 9.780749 27 C 4.161557 5.806025 6.353899 9.045542 8.681552 28 C 6.015939 6.274266 7.792409 10.056502 9.600635 29 C 5.470226 6.551972 7.561332 10.017795 9.494978 30 C 4.018136 4.188415 5.485107 8.016285 7.973719 31 C 5.835944 7.820949 8.212650 10.736540 10.064625 32 H 5.509802 0.983488 4.918815 3.837207 4.151093 33 H 3.326678 3.733729 0.983462 4.552044 6.247329 34 H 8.124392 4.962944 7.605316 3.219095 0.972424 35 H 6.115216 3.724827 4.515165 0.987531 3.333395 36 H 5.992709 9.442972 8.452950 12.009532 11.754896 37 H 5.051462 8.917258 6.881664 9.906350 9.903274 38 H 2.250405 4.242984 4.280301 7.310717 7.373529 39 H 2.088377 6.534692 3.465770 8.018860 8.838398 40 H 2.012330 6.387325 4.136039 8.722880 9.315369 41 H 4.809492 7.579495 7.147578 9.587399 9.015231 42 H 2.866823 6.500620 4.633613 7.628847 7.795043 43 H 3.895348 7.689872 6.312237 10.285595 10.378447 44 H 4.066285 8.463707 6.089177 10.180106 10.509384 45 H 3.783642 3.343465 4.781401 7.285216 7.493545 46 H 6.527918 8.732704 8.951226 11.422457 10.658520 11 12 13 14 15 11 O 0.000000 12 O 2.695816 0.000000 13 O 3.608360 3.088584 0.000000 14 O 9.841554 8.690942 6.378345 0.000000 15 O 6.974102 5.246966 3.897967 3.783809 0.000000 16 O 11.507673 10.604513 7.947804 3.559473 6.475361 17 O 7.267570 8.859015 6.428997 9.442813 9.339177 18 N 3.213081 4.293738 2.330946 7.974733 6.132790 19 N 5.174770 5.739603 2.827122 6.099324 5.299982 20 N 6.949923 7.986340 5.160312 7.212373 7.399805 21 N 4.589171 6.322474 4.558015 9.510957 8.226837 22 C 4.540524 3.751440 2.428364 5.769111 3.072427 23 C 2.483914 2.870831 1.419791 7.742357 5.279569 24 C 3.655057 2.451944 1.446084 6.422413 3.322009 25 C 1.403361 2.376141 2.345700 8.453452 5.682734 26 C 2.447681 1.415966 2.392073 7.948845 4.720609 27 C 4.363652 5.379150 2.833611 7.338142 6.132163 28 C 6.419653 7.812701 5.265484 8.392847 8.129245 29 C 5.050751 6.483583 4.167231 8.386936 7.484179 30 C 6.423867 7.113087 4.177669 6.107778 6.129159 31 C 3.456713 5.081280 3.661702 9.261782 7.502730 32 H 10.100164 9.545719 6.662853 3.025420 5.746642 33 H 8.897911 7.781493 5.769347 1.962252 3.010784 34 H 11.901200 10.676685 8.416006 5.219277 7.026890 35 H 11.201873 9.802334 7.647540 1.899542 4.824405 36 H 0.970221 3.647662 4.057726 10.233521 7.612602 37 H 3.618080 0.970037 3.596392 8.579979 4.949063 38 H 5.114653 5.224266 2.236420 5.369875 4.293208 39 H 5.156455 4.013341 3.370045 5.892687 2.939456 40 H 4.207832 4.071981 2.807459 6.449701 4.118382 41 H 2.633995 2.684929 2.087135 8.306237 5.694074 42 H 4.422899 2.559006 2.055517 6.161661 2.718902 43 H 2.076492 3.316599 2.684203 8.275253 5.800303 44 H 2.888506 2.086521 3.309927 8.294244 5.026356 45 H 7.161197 7.574818 4.592708 5.254662 5.787947 46 H 3.150603 4.872843 4.115879 10.048521 7.997768 16 17 18 19 20 16 O 0.000000 17 O 9.376503 0.000000 18 N 8.936943 4.604559 0.000000 19 N 7.148370 4.075465 2.491421 0.000000 20 N 7.504479 2.307127 4.098445 2.381208 0.000000 21 N 9.922307 3.061807 2.254974 3.568959 3.770041 22 C 8.311725 7.667961 4.244802 3.774183 6.011563 23 C 9.086042 6.025975 1.451883 3.197300 5.256554 24 C 8.543470 7.635658 3.536321 3.880730 6.251666 25 C 10.229306 6.777136 2.524650 4.042809 6.056504 26 C 10.057047 8.035924 3.691985 4.748278 7.000532 27 C 8.174597 3.606916 1.373675 1.370436 2.741577 28 C 8.584231 1.217808 3.609886 2.858876 1.431399 29 C 8.845548 2.386940 2.217832 2.415452 2.427992 30 C 6.813506 3.471082 3.658330 1.378422 1.288040 31 C 9.936037 4.272972 1.395521 3.547121 4.501574 32 H 2.082117 7.631869 7.457107 5.386030 5.608293 33 H 5.448233 9.390113 7.522345 5.724347 7.132868 34 H 2.660092 10.544256 9.482397 8.287525 8.952756 35 H 2.955558 10.773214 9.284431 7.592445 8.640450 36 H 11.769456 6.672486 3.092977 5.098124 6.598413 37 H 10.651128 9.672575 5.125322 6.337743 8.654111 38 H 6.780227 5.084840 2.800096 1.012422 3.283845 39 H 8.749775 8.732740 5.287277 4.837649 7.029755 40 H 8.929860 7.191844 4.053050 3.593237 5.655333 41 H 9.438830 6.602411 2.072405 4.079830 6.032267 42 H 8.289834 8.445072 4.315185 4.615926 6.992885 43 H 10.174179 6.331521 2.659393 3.644612 5.521301 44 H 10.690330 8.661584 4.551187 5.381969 7.576477 45 H 6.103522 4.362802 4.541245 2.072945 2.058582 46 H 10.738596 5.191882 2.159643 4.541563 5.579514 21 22 23 24 25 21 N 0.000000 22 C 6.312182 0.000000 23 C 3.635422 3.411754 0.000000 24 C 5.771672 1.528594 2.347724 0.000000 25 C 4.398453 3.203692 1.542183 2.379366 0.000000 26 C 5.787795 2.548968 2.365873 1.546635 1.535063 27 C 2.263719 4.343976 2.559767 4.059543 3.498315 28 C 2.583739 6.479807 4.978832 6.461568 5.776241 29 C 1.382705 5.674842 3.643385 5.400860 4.483122 30 C 4.073403 4.847099 4.547705 5.174300 5.348244 31 C 1.305481 5.572134 2.526365 4.809005 3.319005 32 H 8.363602 6.911741 7.750016 7.318788 8.800207 33 H 9.233426 4.476707 7.129493 5.464582 7.503826 34 H 10.547693 9.224770 9.466263 9.045187 10.751327 35 H 10.802010 7.316119 9.007593 7.734418 9.852951 36 H 4.021993 5.045148 2.816507 4.312801 1.936358 37 H 7.221805 3.879140 3.676941 2.689906 3.229609 38 H 4.349962 2.937775 3.028015 3.121824 3.831286 39 H 7.375177 1.095000 4.334697 2.173051 3.934289 40 H 5.924015 1.092961 3.432799 2.175678 2.938583 41 H 3.959063 4.228396 1.096398 2.911170 2.167406 42 H 6.567813 2.167099 3.071232 1.093528 3.286799 43 H 4.323694 2.971334 2.150239 2.695875 1.099472 44 H 6.545513 2.640133 3.347967 2.218315 2.198975 45 H 5.154989 4.862033 5.226862 5.415698 5.975927 46 H 2.130988 6.083695 2.797714 5.130526 3.410453 26 27 28 29 30 26 C 0.000000 27 C 4.551056 0.000000 28 C 6.949806 2.470926 0.000000 29 C 5.727675 1.384591 1.466710 0.000000 30 C 6.083042 2.324402 2.374384 2.708771 0.000000 31 C 4.680288 2.194177 3.577711 2.136252 4.443528 32 H 8.794000 6.524431 6.804242 7.167900 4.892410 33 H 6.879124 6.972326 8.271705 8.136814 5.919920 34 H 10.474867 9.035571 9.750079 9.732852 8.268256 35 H 9.267026 8.734365 9.767073 9.747284 7.610927 36 H 3.262910 4.147054 5.930704 4.597257 6.235484 37 H 1.952449 6.129116 8.589018 7.303242 7.696078 38 H 4.215797 2.088345 3.868600 3.333457 2.102024 39 H 2.947977 5.437617 7.549066 6.762691 5.844161 40 H 2.690362 4.071604 6.053952 5.288947 4.599333 41 H 2.752456 3.328250 5.631972 4.237033 5.395684 42 H 2.197692 4.862127 7.260813 6.213275 5.868985 43 H 2.155396 3.251620 5.332987 4.197142 4.830655 44 H 1.099707 5.290957 7.588062 6.440402 6.643313 45 H 6.496612 3.283252 3.366367 3.796223 1.089252 46 H 4.739219 3.223361 4.605103 3.193248 5.508022 31 32 33 34 35 31 C 0.000000 32 H 8.473898 0.000000 33 H 8.882668 4.454928 0.000000 34 H 10.382259 4.356613 7.026641 0.000000 35 H 10.523464 3.622561 3.659168 4.065818 0.000000 36 H 3.036557 10.265269 9.318143 12.266184 11.650829 37 H 5.993769 9.711647 7.632337 10.647226 9.605242 38 H 4.072686 5.105884 4.886628 7.872102 6.884150 39 H 6.591431 7.467057 4.388536 9.642963 7.390964 40 H 5.279842 7.353136 5.088194 10.006988 8.109985 41 H 2.722738 8.283659 7.829398 9.516790 9.402072 42 H 5.565323 7.304144 5.325892 8.557740 7.274295 43 H 3.494044 8.586485 7.207256 10.964157 9.817697 44 H 5.504095 9.374845 7.002186 11.244447 9.691953 45 H 5.455098 4.090942 5.114107 7.813983 6.813241 46 H 1.082678 9.376523 9.643026 10.986716 11.245869 36 37 38 39 40 36 H 0.000000 37 H 4.577887 0.000000 38 H 5.221976 5.705585 0.000000 39 H 5.749735 3.897810 3.973399 0.000000 40 H 4.555543 4.368705 2.974340 1.780435 0.000000 41 H 3.070165 3.496316 3.917681 5.047069 4.393112 42 H 5.173249 2.456458 3.770471 2.441176 3.072941 43 H 2.220861 4.063610 3.513711 3.751790 2.357576 44 H 3.649515 2.324364 4.830964 2.715131 2.602320 45 H 7.058837 8.051561 2.364594 5.750245 4.711462 46 H 2.746286 5.812566 4.955095 7.031510 5.833661 41 42 43 44 45 41 H 0.000000 42 H 3.333975 0.000000 43 H 3.048239 3.754504 0.000000 44 H 3.815371 2.816905 2.441845 0.000000 45 H 6.094574 6.011886 5.427970 6.981258 0.000000 46 H 2.631893 5.811729 3.824703 5.572788 6.500941 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.080364 0.184051 -0.512051 2 15 0 1.118225 -1.868829 -1.063405 3 15 0 5.137954 0.715605 1.218792 4 8 0 1.590401 -0.384223 -0.445559 5 8 0 3.560483 0.234768 1.031952 6 8 0 -0.379275 -1.458398 -1.450193 7 8 0 2.865541 1.699109 -0.940390 8 8 0 1.831825 -1.928304 -2.484157 9 8 0 5.944946 -0.519433 0.637122 10 8 0 5.346531 0.603119 2.786710 11 8 0 -5.529938 -1.854885 0.729606 12 8 0 -3.635922 -3.585554 1.557199 13 8 0 -2.001776 -1.098363 0.730883 14 8 0 4.018253 -0.649845 -1.328575 15 8 0 1.298193 -2.988445 -0.124650 16 8 0 5.291649 2.057032 0.600446 17 8 0 -3.524544 4.991349 -0.657856 18 7 0 -3.529836 0.654663 0.889752 19 7 0 -1.707761 1.343243 -0.663655 20 7 0 -1.788338 3.628218 -1.328897 21 7 0 -4.607002 2.634145 0.968961 22 6 0 -1.486414 -2.375461 -1.269211 23 6 0 -3.329551 -0.766575 1.108686 24 6 0 -1.963120 -2.435631 0.181903 25 6 0 -4.220976 -1.688249 0.251828 26 6 0 -3.403710 -2.986947 0.295174 27 6 0 -2.848572 1.524693 0.073717 28 6 0 -3.004937 3.890547 -0.621808 29 6 0 -3.514998 2.737179 0.127069 30 6 0 -1.235565 2.464963 -1.310819 31 6 0 -4.590330 1.402892 1.402573 32 1 0 3.599973 2.255844 -0.597017 33 1 0 2.792657 -1.730102 -2.415494 34 1 0 5.640911 1.448588 3.166357 35 1 0 5.575520 -0.760324 -0.246458 36 1 0 -6.049860 -1.084323 0.451674 37 1 0 -3.116472 -4.403205 1.608095 38 1 0 -1.185684 0.476416 -0.631337 39 1 0 -1.200279 -3.370623 -1.625309 40 1 0 -2.265689 -1.975535 -1.922934 41 1 0 -3.508124 -0.974674 2.170240 42 1 0 -1.262428 -3.015425 0.789088 43 1 0 -4.212864 -1.301511 -0.777349 44 1 0 -3.665681 -3.668103 -0.527476 45 1 0 -0.297229 2.304205 -1.840113 46 1 0 -5.284266 0.966598 2.109887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1735600 0.0730576 0.0594503 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4145.3166946572 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50439927 A.U. after 13 cycles Convg = 0.5129D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011476194 RMS 0.001492037 Step number 53 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D-01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.00925 0.00297 0.00339 0.00615 0.00676 Eigenvalues --- 0.00852 0.01030 0.01190 0.01318 0.01389 Eigenvalues --- 0.01471 0.01991 0.02115 0.02253 0.02339 Eigenvalues --- 0.02393 0.02456 0.02691 0.02861 0.03000 Eigenvalues --- 0.03278 0.03439 0.03643 0.04329 0.04479 Eigenvalues --- 0.04776 0.05079 0.05333 0.05373 0.05438 Eigenvalues --- 0.05602 0.05619 0.05740 0.05965 0.06112 Eigenvalues --- 0.06539 0.06698 0.07425 0.07675 0.08100 Eigenvalues --- 0.09005 0.09765 0.12052 0.12365 0.12961 Eigenvalues --- 0.13638 0.14011 0.14545 0.15222 0.15321 Eigenvalues --- 0.15523 0.15676 0.15869 0.15975 0.16014 Eigenvalues --- 0.16042 0.16068 0.16224 0.16430 0.16502 Eigenvalues --- 0.16956 0.17337 0.17409 0.18060 0.18665 Eigenvalues --- 0.19930 0.20365 0.21159 0.21648 0.22020 Eigenvalues --- 0.22575 0.23074 0.23845 0.24410 0.24902 Eigenvalues --- 0.24939 0.25007 0.25213 0.25422 0.25996 Eigenvalues --- 0.26580 0.27222 0.27507 0.28517 0.29946 Eigenvalues --- 0.32423 0.33917 0.34091 0.34206 0.34266 Eigenvalues --- 0.34295 0.34411 0.35786 0.37960 0.39453 Eigenvalues --- 0.39907 0.40649 0.41675 0.42670 0.44225 Eigenvalues --- 0.45596 0.47055 0.49585 0.51053 0.51123 Eigenvalues --- 0.51496 0.52478 0.54711 0.55346 0.56707 Eigenvalues --- 0.57829 0.59329 0.61304 0.61396 0.64176 Eigenvalues --- 0.66868 0.68723 0.75194 0.77305 0.77546 Eigenvalues --- 0.79960 0.83216 0.93407 0.93882 0.95449 Eigenvalues --- 0.95623 0.98893 0.99632 1.00082 1.01667 Eigenvalues --- 1.02771 1.234361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.009251 Eigenvector: 1 R1 -0.01064 R2 -0.02180 R3 0.02086 R4 0.00185 R5 0.02894 R6 0.00741 R7 -0.01955 R8 -0.00035 R9 0.00197 R10 -0.00343 R11 0.00347 R12 -0.00533 R13 -0.02018 R14 -0.01899 R15 0.00864 R16 -0.00547 R17 -0.00067 R18 -0.00014 R19 -0.00075 R20 -0.00084 R21 0.00010 R22 0.00180 R23 -0.01045 R24 0.00010 R25 -0.00465 R26 0.00309 R27 -0.00076 R28 -0.00090 R29 -0.00724 R30 -0.00082 R31 0.00379 R32 0.00171 R33 0.00055 R34 0.00010 R35 -0.00102 R36 -0.00011 R37 0.00173 R38 -0.00172 R39 0.00041 R40 0.00808 R41 0.00194 R42 0.00874 R43 -0.00113 R44 -0.00056 R45 -0.00154 R46 0.00097 R47 0.00328 R48 -0.00033 A1 0.01328 A2 -0.01680 A3 -0.01685 A4 -0.00059 A5 0.03800 A6 -0.01577 A7 -0.03243 A8 -0.01024 A9 0.01201 A10 0.01967 A11 0.00594 A12 -0.00157 A13 0.01656 A14 -0.02370 A15 -0.00853 A16 -0.00586 A17 -0.00982 A18 0.02770 A19 -0.06279 A20 0.00334 A21 0.01278 A22 -0.00383 A23 -0.01523 A24 0.01553 A25 0.00181 A26 0.00027 A27 0.00265 A28 0.00257 A29 -0.00063 A30 0.00516 A31 -0.00099 A32 0.00435 A33 -0.00709 A34 0.00105 A35 -0.00170 A36 0.00098 A37 -0.00386 A38 0.01505 A39 0.00479 A40 -0.01004 A41 -0.00714 A42 0.00263 A43 -0.00942 A44 -0.00941 A45 -0.00019 A46 0.02359 A47 0.00539 A48 -0.01048 A49 -0.00027 A50 0.00110 A51 -0.00248 A52 -0.02673 A53 0.01935 A54 0.00902 A55 -0.00104 A56 -0.00150 A57 0.00120 A58 -0.00330 A59 0.00168 A60 0.00287 A61 0.00323 A62 -0.00558 A63 -0.00243 A64 -0.00229 A65 0.00173 A66 0.00519 A67 0.00016 A68 0.00084 A69 -0.00129 A70 -0.00124 A71 0.00032 A72 0.00077 A73 -0.00086 A74 0.00138 A75 -0.00134 A76 -0.00160 A77 0.00368 A78 -0.00204 A79 0.00005 A80 0.00017 A81 -0.00016 D1 0.28053 D2 0.28267 D3 0.32684 D4 -0.12339 D5 -0.13707 D6 -0.13234 D7 0.13587 D8 0.12785 D9 0.08883 D10 -0.28472 D11 -0.27531 D12 -0.27704 D13 -0.09861 D14 -0.08323 D15 -0.10360 D16 -0.04700 D17 -0.07856 D18 -0.05307 D19 0.04900 D20 0.05743 D21 0.04258 D22 0.22158 D23 0.19969 D24 0.22527 D25 -0.06054 D26 -0.06888 D27 -0.07328 D28 0.01208 D29 0.01670 D30 0.00444 D31 0.02210 D32 0.01611 D33 0.01967 D34 -0.00524 D35 -0.00111 D36 -0.00230 D37 -0.06391 D38 -0.04643 D39 -0.06447 D40 0.01361 D41 0.04501 D42 0.03521 D43 -0.03013 D44 -0.02615 D45 -0.03266 D46 0.01543 D47 0.01940 D48 0.01289 D49 0.03155 D50 0.04374 D51 -0.00734 D52 0.00485 D53 -0.04254 D54 -0.04480 D55 -0.00650 D56 -0.00876 D57 0.04000 D58 0.02623 D59 0.02648 D60 0.01271 D61 -0.01738 D62 -0.00981 D63 -0.00307 D64 0.00450 D65 -0.00704 D66 0.00488 D67 0.00191 D68 -0.00609 D69 -0.00190 D70 0.03139 D71 0.00522 D72 0.00763 D73 -0.12317 D74 -0.13815 D75 -0.13147 D76 -0.11380 D77 -0.12877 D78 -0.12210 D79 -0.12212 D80 -0.13710 D81 -0.13042 D82 0.02254 D83 0.02703 D84 0.02470 D85 0.01766 D86 0.02215 D87 0.01982 D88 0.03316 D89 0.03765 D90 0.03532 D91 -0.01977 D92 -0.02608 D93 -0.02051 D94 -0.00525 D95 -0.01156 D96 -0.00600 D97 -0.01741 D98 -0.02373 D99 -0.01816 D100 0.00370 D101 0.00323 D102 0.00013 D103 -0.00031 D104 -0.00078 D105 -0.00388 D106 0.00108 D107 0.00061 D108 -0.00249 D109 -0.00202 D110 -0.03141 D111 0.00895 D112 -0.02044 D113 -0.01954 D114 0.01667 D115 -0.03207 D116 0.00413 Cosine: 0.863 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06825244 RMS(Int)= 0.00167237 Iteration 2 RMS(Cart)= 0.00491458 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00002258 RMS(Int)= 0.00002954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002954 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01608 -0.00190 0.00000 0.00145 0.00145 3.01753 R2 3.05706 0.00443 0.00000 0.01020 0.01020 3.06726 R3 3.00284 -0.00299 0.00000 -0.00537 -0.00537 2.99747 R4 2.82937 0.00010 0.00000 -0.00332 -0.00332 2.82606 R5 3.16705 -0.00201 0.00000 -0.00790 -0.00790 3.15915 R6 3.02390 -0.00117 0.00000 -0.00349 -0.00349 3.02040 R7 3.00656 0.00185 0.00000 0.00687 0.00687 3.01344 R8 2.78194 -0.00049 0.00000 -0.00021 -0.00021 2.78173 R9 3.13634 0.00650 0.00000 -0.00458 -0.00458 3.13176 R10 2.99681 0.00105 0.00000 0.00138 0.00138 2.99819 R11 2.99659 0.00174 0.00000 0.00072 0.00072 2.99731 R12 2.80636 0.00055 0.00000 0.00258 0.00258 2.80893 R13 2.73816 -0.00021 0.00000 0.00582 0.00582 2.74398 R14 1.85852 0.00350 0.00000 0.00640 0.00640 1.86493 R15 1.85847 0.00266 0.00000 -0.00001 -0.00001 1.85846 R16 1.86616 0.00101 0.00000 0.00005 0.00005 1.86622 R17 1.83761 0.00020 0.00000 0.00019 0.00019 1.83780 R18 2.65197 -0.00068 0.00000 0.00005 0.00005 2.65202 R19 1.83345 0.00012 0.00000 -0.00004 -0.00004 1.83341 R20 2.67579 -0.00071 0.00000 -0.00023 -0.00023 2.67556 R21 1.83310 -0.00007 0.00000 -0.00006 -0.00006 1.83305 R22 2.68302 -0.00036 0.00000 -0.00112 -0.00114 2.68188 R23 2.73270 -0.00003 0.00000 0.00103 0.00104 2.73374 R24 2.30132 -0.00034 0.00000 -0.00028 -0.00028 2.30104 R25 2.74366 0.00034 0.00000 0.00017 0.00017 2.74383 R26 2.59587 0.00072 0.00000 -0.00034 -0.00034 2.59553 R27 2.63715 0.00031 0.00000 -0.00013 -0.00013 2.63702 R28 2.58975 -0.00043 0.00000 -0.00042 -0.00042 2.58933 R29 2.60484 0.00046 0.00000 0.00028 0.00028 2.60512 R30 1.91320 0.00089 0.00000 0.00121 0.00121 1.91441 R31 2.70495 -0.00030 0.00000 -0.00067 -0.00067 2.70428 R32 2.43404 -0.00018 0.00000 0.00020 0.00019 2.43424 R33 2.61293 0.00002 0.00000 0.00000 0.00000 2.61294 R34 2.46700 -0.00040 0.00000 -0.00003 -0.00003 2.46697 R35 2.88862 0.00060 0.00000 0.00118 0.00118 2.88980 R36 2.06925 -0.00051 0.00000 -0.00118 -0.00118 2.06807 R37 2.06540 -0.00043 0.00000 -0.00132 -0.00132 2.06408 R38 2.91430 0.00014 0.00000 0.00083 0.00082 2.91512 R39 2.07189 0.00011 0.00000 0.00001 0.00001 2.07190 R40 2.92272 0.00019 0.00000 -0.00143 -0.00141 2.92130 R41 2.06647 0.00024 0.00000 0.00110 0.00110 2.06757 R42 2.90085 0.00018 0.00000 -0.00156 -0.00156 2.89929 R43 2.07770 0.00082 0.00000 0.00106 0.00106 2.07876 R44 2.07814 -0.00004 0.00000 0.00008 0.00008 2.07823 R45 2.61650 0.00000 0.00000 -0.00003 -0.00002 2.61648 R46 2.77168 -0.00027 0.00000 -0.00043 -0.00043 2.77125 R47 2.05839 0.00052 0.00000 -0.00032 -0.00032 2.05807 R48 2.04597 -0.00006 0.00000 -0.00017 -0.00017 2.04579 A1 1.82189 0.00156 0.00000 0.00285 0.00284 1.82473 A2 1.79723 -0.00125 0.00000 -0.00980 -0.00980 1.78743 A3 1.99237 -0.00337 0.00000 -0.00327 -0.00326 1.98911 A4 1.84160 -0.00040 0.00000 -0.00273 -0.00274 1.83886 A5 1.93056 0.00358 0.00000 0.00113 0.00112 1.93168 A6 2.05862 -0.00002 0.00000 0.01070 0.01070 2.06932 A7 1.69669 -0.00029 0.00000 0.00298 0.00297 1.69966 A8 1.80900 -0.00141 0.00000 0.00269 0.00268 1.81168 A9 1.98688 0.00091 0.00000 0.00205 0.00205 1.98894 A10 1.78593 0.00237 0.00000 0.00553 0.00553 1.79146 A11 2.05287 -0.00205 0.00000 -0.01106 -0.01105 2.04181 A12 2.07851 0.00042 0.00000 -0.00034 -0.00034 2.07817 A13 1.78928 0.00801 0.00000 0.02044 0.02040 1.80967 A14 1.78829 -0.00160 0.00000 0.00259 0.00267 1.79096 A15 1.88935 -0.00116 0.00000 0.00703 0.00697 1.89631 A16 1.81367 -0.00460 0.00000 -0.01446 -0.01456 1.79911 A17 2.09218 -0.00041 0.00000 -0.00003 -0.00030 2.09187 A18 2.05123 0.00072 0.00000 -0.01047 -0.01057 2.04066 A19 2.16888 -0.00135 0.00000 0.01662 0.01662 2.18550 A20 1.98080 0.01148 0.00000 0.02544 0.02544 2.00624 A21 2.12061 -0.00168 0.00000 -0.01528 -0.01528 2.10534 A22 1.92267 -0.00057 0.00000 -0.00928 -0.00928 1.91339 A23 1.94800 0.00014 0.00000 0.00499 0.00499 1.95299 A24 1.90476 0.00394 0.00000 0.01277 0.01277 1.91753 A25 1.94354 0.00009 0.00000 -0.00154 -0.00154 1.94200 A26 1.88389 0.00002 0.00000 0.00008 0.00008 1.88397 A27 1.89156 0.00048 0.00000 0.00126 0.00126 1.89282 A28 1.91997 0.00032 0.00000 -0.00150 -0.00148 1.91849 A29 2.26680 0.00089 0.00000 -0.00074 -0.00075 2.26605 A30 2.18250 -0.00049 0.00000 0.00033 0.00032 2.18282 A31 1.82926 -0.00041 0.00000 -0.00025 -0.00026 1.82900 A32 2.01533 0.00002 0.00000 -0.00028 -0.00032 2.01500 A33 2.12405 0.00056 0.00000 0.00348 0.00344 2.12749 A34 2.13540 -0.00056 0.00000 -0.00112 -0.00116 2.13424 A35 2.12156 -0.00004 0.00000 -0.00036 -0.00036 2.12120 A36 1.83634 -0.00002 0.00000 -0.00059 -0.00058 1.83576 A37 1.96251 -0.00237 0.00000 -0.01169 -0.01170 1.95081 A38 1.91231 0.00207 0.00000 0.00675 0.00666 1.91898 A39 1.81161 0.00012 0.00000 0.00239 0.00243 1.81404 A40 1.93311 -0.00096 0.00000 -0.00816 -0.00817 1.92494 A41 1.93891 0.00166 0.00000 0.01260 0.01263 1.95154 A42 1.90112 -0.00039 0.00000 -0.00086 -0.00085 1.90027 A43 1.89403 0.00087 0.00000 0.00168 0.00168 1.89572 A44 1.82663 -0.00019 0.00000 0.00107 0.00106 1.82770 A45 1.94508 -0.00015 0.00000 0.00061 0.00061 1.94568 A46 2.00590 -0.00082 0.00000 -0.00814 -0.00814 1.99776 A47 1.88528 0.00025 0.00000 0.00306 0.00306 1.88834 A48 1.90750 0.00003 0.00000 0.00166 0.00167 1.90917 A49 1.90956 -0.00035 0.00000 0.00315 0.00308 1.91265 A50 1.85140 -0.00012 0.00000 0.00159 0.00155 1.85295 A51 1.87197 0.00043 0.00000 0.00292 0.00293 1.87490 A52 1.95415 0.00140 0.00000 0.01169 0.01167 1.96582 A53 1.92640 -0.00100 0.00000 -0.01339 -0.01336 1.91303 A54 1.94676 -0.00035 0.00000 -0.00543 -0.00541 1.94135 A55 2.00529 0.00004 0.00000 -0.00180 -0.00180 2.00349 A56 1.96765 -0.00029 0.00000 0.00035 0.00036 1.96800 A57 1.94694 0.00005 0.00000 0.00040 0.00040 1.94734 A58 1.75401 0.00010 0.00000 0.00095 0.00095 1.75495 A59 1.88137 0.00005 0.00000 0.00100 0.00101 1.88238 A60 1.89662 0.00007 0.00000 -0.00084 -0.00085 1.89578 A61 1.94843 0.00028 0.00000 0.00280 0.00280 1.95123 A62 1.87079 0.00032 0.00000 0.00297 0.00296 1.87375 A63 1.94530 -0.00003 0.00000 0.00147 0.00147 1.94678 A64 1.76425 -0.00024 0.00000 -0.00160 -0.00159 1.76266 A65 1.96914 -0.00019 0.00000 -0.00331 -0.00333 1.96581 A66 1.95635 -0.00013 0.00000 -0.00232 -0.00233 1.95402 A67 2.27657 0.00022 0.00000 0.00014 0.00013 2.27669 A68 1.86820 -0.00003 0.00000 0.00004 0.00005 1.86825 A69 2.13808 -0.00020 0.00000 -0.00011 -0.00011 2.13797 A70 2.11027 -0.00005 0.00000 0.00023 0.00022 2.11048 A71 2.18651 0.00006 0.00000 -0.00008 -0.00010 2.18642 A72 1.98633 -0.00001 0.00000 -0.00004 -0.00005 1.98628 A73 1.91594 0.00011 0.00000 0.00026 0.00024 1.91618 A74 2.27067 -0.00036 0.00000 -0.00048 -0.00052 2.27015 A75 2.09620 0.00025 0.00000 0.00058 0.00055 2.09675 A76 2.20745 -0.00001 0.00000 0.00067 0.00067 2.20812 A77 1.98574 -0.00023 0.00000 -0.00127 -0.00127 1.98447 A78 2.08997 0.00025 0.00000 0.00061 0.00061 2.09058 A79 1.97504 0.00035 0.00000 0.00053 0.00052 1.97556 A80 2.10724 -0.00050 0.00000 -0.00131 -0.00133 2.10591 A81 2.20046 0.00016 0.00000 0.00107 0.00105 2.20151 D1 -1.98661 -0.00058 0.00000 -0.01845 -0.01845 -2.00506 D2 2.37621 -0.00023 0.00000 -0.01295 -0.01293 2.36328 D3 0.12328 0.00298 0.00000 -0.01699 -0.01700 0.10627 D4 3.08086 0.00106 0.00000 0.07945 0.07945 -3.12287 D5 -1.31449 0.00014 0.00000 0.06877 0.06877 -1.24573 D6 0.93032 0.00217 0.00000 0.08100 0.08100 1.01132 D7 2.65075 0.00274 0.00000 0.03835 0.03838 2.68912 D8 0.74516 0.00163 0.00000 0.03983 0.03983 0.78499 D9 -1.42114 -0.00277 0.00000 0.03316 0.03314 -1.38800 D10 -2.59764 -0.00028 0.00000 0.05240 0.05239 -2.54525 D11 -0.77193 0.00185 0.00000 0.05956 0.05956 -0.71236 D12 1.51209 0.00191 0.00000 0.06270 0.06271 1.57480 D13 -2.47399 0.00028 0.00000 -0.01840 -0.01839 -2.49239 D14 1.96385 0.00137 0.00000 -0.02306 -0.02306 1.94079 D15 -0.34926 0.00023 0.00000 -0.01904 -0.01904 -0.36831 D16 0.89314 0.00074 0.00000 -0.01474 -0.01475 0.87839 D17 2.65033 0.00074 0.00000 -0.00926 -0.00925 2.64108 D18 -1.33506 0.00045 0.00000 -0.01968 -0.01968 -1.35474 D19 -1.21739 -0.00534 0.00000 -0.14090 -0.14097 -1.35836 D20 -3.09430 -0.00236 0.00000 -0.13242 -0.13244 3.05645 D21 1.01004 -0.00173 0.00000 -0.12517 -0.12508 0.88495 D22 0.86533 0.00139 0.00000 0.00755 0.00765 0.87297 D23 2.72276 0.00086 0.00000 0.01255 0.01247 2.73523 D24 -1.22619 -0.00320 0.00000 -0.01766 -0.01766 -1.24385 D25 -2.15954 0.00382 0.00000 -0.00019 -0.00019 -2.15973 D26 2.26547 -0.00287 0.00000 -0.01859 -0.01847 2.24700 D27 -0.09166 0.00162 0.00000 0.00484 0.00473 -0.08693 D28 1.38290 -0.00102 0.00000 0.04673 0.04671 1.42961 D29 -0.77483 0.00036 0.00000 0.06051 0.06053 -0.71430 D30 -2.80317 -0.00019 0.00000 0.05723 0.05722 -2.74595 D31 1.41326 0.00015 0.00000 0.02581 0.02581 1.43907 D32 -2.87420 0.00010 0.00000 0.02608 0.02607 -2.84812 D33 -0.73455 0.00001 0.00000 0.02553 0.02553 -0.70902 D34 -1.21083 -0.00003 0.00000 0.00452 0.00453 -1.20630 D35 -3.12769 -0.00005 0.00000 0.00350 0.00349 -3.12420 D36 1.00884 -0.00008 0.00000 0.00348 0.00348 1.01232 D37 -2.55694 0.00080 0.00000 0.01425 0.01425 -2.54269 D38 -0.40724 0.00019 0.00000 0.00614 0.00614 -0.40110 D39 1.65243 0.00004 0.00000 0.00906 0.00905 1.66148 D40 2.06627 0.00110 0.00000 0.00996 0.00995 2.07622 D41 -0.04468 -0.00030 0.00000 -0.00665 -0.00664 -0.05132 D42 -2.12716 -0.00005 0.00000 -0.00263 -0.00264 -2.12980 D43 0.37341 0.00003 0.00000 0.00098 0.00097 0.37439 D44 -1.66416 0.00017 0.00000 0.00343 0.00343 -1.66073 D45 2.48454 0.00050 0.00000 0.00449 0.00449 2.48903 D46 -2.88750 -0.00009 0.00000 -0.00757 -0.00757 -2.89508 D47 1.35811 0.00005 0.00000 -0.00512 -0.00512 1.35300 D48 -0.77637 0.00037 0.00000 -0.00406 -0.00406 -0.78043 D49 -0.12979 -0.00016 0.00000 -0.00814 -0.00814 -0.13793 D50 3.03975 -0.00021 0.00000 -0.01084 -0.01083 3.02891 D51 3.11277 -0.00004 0.00000 -0.00095 -0.00094 3.11183 D52 -0.00087 -0.00008 0.00000 -0.00364 -0.00364 -0.00451 D53 -3.04545 0.00017 0.00000 0.01308 0.01308 -3.03237 D54 0.12635 -0.00010 0.00000 0.00351 0.00352 0.12987 D55 0.00151 0.00016 0.00000 0.00626 0.00626 0.00777 D56 -3.10987 -0.00012 0.00000 -0.00331 -0.00330 -3.11318 D57 -3.06790 -0.00035 0.00000 -0.01668 -0.01668 -3.08458 D58 0.04201 -0.00030 0.00000 -0.01362 -0.01362 0.02839 D59 -0.06226 -0.00023 0.00000 -0.00004 -0.00002 -0.06227 D60 3.04765 -0.00018 0.00000 0.00302 0.00304 3.05070 D61 -0.05268 0.00020 0.00000 0.00838 0.00838 -0.04430 D62 3.08219 0.00042 0.00000 0.01054 0.01053 3.09273 D63 -3.05735 -0.00002 0.00000 -0.00878 -0.00875 -3.06610 D64 0.07752 0.00020 0.00000 -0.00661 -0.00660 0.07093 D65 -3.12869 0.00023 0.00000 0.00475 0.00474 -3.12395 D66 0.02519 -0.00028 0.00000 -0.00422 -0.00422 0.02097 D67 0.01821 0.00010 0.00000 0.00055 0.00056 0.01877 D68 -3.11630 -0.00014 0.00000 -0.00172 -0.00171 -3.11801 D69 0.00085 0.00010 0.00000 0.00349 0.00349 0.00434 D70 -3.11085 -0.00010 0.00000 -0.01070 -0.01071 -3.12155 D71 -0.00146 -0.00016 0.00000 -0.00604 -0.00604 -0.00751 D72 3.10800 0.00011 0.00000 0.00408 0.00409 3.11209 D73 0.73903 -0.00042 0.00000 0.00525 0.00519 0.74422 D74 2.78637 0.00005 0.00000 0.01629 0.01628 2.80265 D75 -1.31695 -0.00013 0.00000 0.00773 0.00769 -1.30926 D76 2.88513 -0.00014 0.00000 -0.00042 -0.00041 2.88472 D77 -1.35071 0.00033 0.00000 0.01062 0.01068 -1.34003 D78 0.82915 0.00015 0.00000 0.00206 0.00209 0.83124 D79 -1.28278 -0.00015 0.00000 0.00146 0.00145 -1.28134 D80 0.76456 0.00032 0.00000 0.01250 0.01254 0.77709 D81 2.94443 0.00013 0.00000 0.00394 0.00394 2.94837 D82 2.80600 -0.00023 0.00000 -0.00212 -0.00213 2.80387 D83 0.68912 0.00004 0.00000 -0.00228 -0.00228 0.68684 D84 -1.29469 -0.00010 0.00000 -0.00210 -0.00210 -1.29679 D85 -1.40158 0.00026 0.00000 -0.00385 -0.00385 -1.40542 D86 2.76472 0.00053 0.00000 -0.00400 -0.00400 2.76072 D87 0.78092 0.00039 0.00000 -0.00382 -0.00382 0.77710 D88 0.72089 0.00003 0.00000 -0.00426 -0.00426 0.71662 D89 -1.39600 0.00031 0.00000 -0.00441 -0.00441 -1.40041 D90 2.90338 0.00017 0.00000 -0.00423 -0.00423 2.89915 D91 -1.51040 -0.00008 0.00000 0.00085 0.00086 -1.50954 D92 0.47374 0.00028 0.00000 0.00450 0.00450 0.47824 D93 2.56608 -0.00011 0.00000 -0.00075 -0.00074 2.56534 D94 2.69087 -0.00035 0.00000 -0.01047 -0.01049 2.68038 D95 -1.60818 0.00000 0.00000 -0.00683 -0.00684 -1.61502 D96 0.48416 -0.00039 0.00000 -0.01207 -0.01208 0.47208 D97 0.52232 0.00018 0.00000 0.00245 0.00245 0.52476 D98 2.50645 0.00054 0.00000 0.00609 0.00609 2.51254 D99 -1.68439 0.00015 0.00000 0.00085 0.00085 -1.68354 D100 -0.78893 0.00016 0.00000 0.00420 0.00420 -0.78473 D101 -2.83086 -0.00017 0.00000 0.00068 0.00067 -2.83018 D102 1.35088 0.00025 0.00000 0.00659 0.00658 1.35747 D103 1.35450 0.00012 0.00000 0.00282 0.00281 1.35731 D104 -0.68743 -0.00021 0.00000 -0.00070 -0.00071 -0.68814 D105 -2.78888 0.00021 0.00000 0.00521 0.00520 -2.78368 D106 -2.95653 0.00024 0.00000 0.00406 0.00406 -2.95247 D107 1.28473 -0.00009 0.00000 0.00054 0.00054 1.28527 D108 -0.81672 0.00033 0.00000 0.00645 0.00645 -0.81027 D109 0.00005 -0.00001 0.00000 0.00025 0.00025 0.00030 D110 3.11521 0.00016 0.00000 0.01278 0.01279 3.12801 D111 -3.11632 -0.00006 0.00000 -0.00218 -0.00219 -3.11851 D112 -0.00116 0.00011 0.00000 0.01035 0.01035 0.00920 D113 -0.05219 -0.00015 0.00000 0.00495 0.00495 -0.04724 D114 3.12192 -0.00037 0.00000 -0.01049 -0.01049 3.11143 D115 3.07648 0.00039 0.00000 0.01437 0.01437 3.09086 D116 -0.03259 0.00017 0.00000 -0.00106 -0.00107 -0.03366 Item Value Threshold Converged? Maximum Force 0.011476 0.002500 NO RMS Force 0.001492 0.001667 YES Maximum Displacement 0.465510 0.010000 NO RMS Displacement 0.067016 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.902340 0.000000 3 P 2.765923 5.359938 0.000000 4 O 1.596806 1.671748 4.087440 0.000000 5 O 1.623124 3.866787 1.657256 2.546860 0.000000 6 O 3.932549 1.598328 6.531654 2.456856 4.972243 7 O 1.586191 3.962189 3.263358 2.480851 2.552325 8 O 3.143445 1.594643 5.673891 2.570903 4.471861 9 O 3.311984 5.510923 1.586573 4.634609 2.551075 10 O 4.040757 6.311876 1.586107 5.057279 2.531867 11 O 8.981016 6.900970 11.072774 7.409638 9.436980 12 O 7.986583 5.684536 9.848994 6.442543 8.221077 13 O 5.431324 3.708751 7.470639 3.886039 5.831949 14 O 1.495486 3.171747 3.179252 2.593524 2.566166 15 O 3.701883 1.472027 5.629160 2.638206 4.162222 16 O 3.075868 5.957443 1.486424 4.523456 2.555684 17 O 8.323049 8.359434 10.014356 7.576235 8.948752 18 N 6.856644 5.681006 8.787710 5.478404 7.264918 19 N 5.031646 4.356187 7.242233 3.854488 5.816235 20 N 6.170045 6.292758 8.094839 5.478087 6.993588 21 N 8.317493 7.614900 10.077033 7.151962 8.719010 22 C 5.288054 2.650998 7.771381 3.758632 6.164288 23 C 6.735087 5.099098 8.692411 5.225690 7.084585 24 C 5.741634 3.374560 7.910208 4.156581 6.255296 25 C 7.620842 5.519514 9.798344 6.042189 8.154877 26 C 7.281564 4.851049 9.428154 5.691670 7.772661 27 C 6.209120 5.396407 8.231601 4.973225 6.789250 28 C 7.268673 7.161728 9.090923 6.426618 7.927972 29 C 7.221411 6.698214 9.093265 6.138157 7.767962 30 C 5.082952 5.005892 7.218372 4.259211 5.993053 31 C 8.092992 7.070947 9.879035 6.786768 8.420982 32 H 2.131112 4.830202 2.791621 3.318923 2.601295 33 H 2.713498 2.163295 5.022059 2.673500 4.028096 34 H 4.642520 7.067056 2.140237 5.695961 3.218523 35 H 2.885802 4.919563 2.134804 4.212119 2.624775 36 H 9.331231 7.391762 11.461393 7.789727 9.846806 37 H 7.988499 5.588173 9.778526 6.492423 8.178440 38 H 4.356430 3.371594 6.688346 3.018261 5.173957 39 H 5.655305 2.789244 8.098222 4.233095 6.539295 40 H 5.933706 3.479091 8.523541 4.441119 6.937789 41 H 7.257859 5.738955 8.956488 5.798516 7.379727 42 H 5.547235 3.212735 7.487263 4.045259 5.858323 43 H 7.500564 5.394008 9.861393 5.947654 8.235443 44 H 7.775812 5.127568 10.051870 6.202567 8.406298 45 H 4.345207 4.543857 6.575981 3.728649 5.436306 46 H 8.885719 7.725585 10.584499 7.536890 9.108932 6 7 8 9 10 6 O 0.000000 7 O 4.507410 0.000000 8 O 2.492640 4.077803 0.000000 9 O 6.915062 4.213739 5.573721 0.000000 10 O 7.447003 4.535606 6.895398 2.484365 0.000000 11 O 5.621412 9.257498 8.043371 11.762087 11.424970 12 O 4.913307 8.697081 6.992442 10.289481 10.080085 13 O 2.736553 5.827294 5.091848 8.180603 7.902311 14 O 4.459643 2.649688 2.765128 2.999943 4.607385 15 O 2.618561 5.021348 2.644015 5.582040 6.315152 16 O 6.927128 2.828588 6.082486 2.659828 2.619180 17 O 7.220753 7.308582 8.978697 11.290525 10.597463 18 N 4.461315 6.744067 6.869670 9.772456 9.165369 19 N 3.202216 4.634756 5.190768 8.219498 7.967019 20 N 5.280059 5.171290 6.774217 9.253579 8.882768 21 N 6.366415 7.818740 8.647113 11.252742 10.422403 22 C 1.452050 5.928646 3.550895 8.096466 8.550684 23 C 3.968381 6.958846 6.414891 9.500355 9.028155 24 C 2.468658 6.412673 4.668355 8.358714 8.421139 25 C 4.221872 7.931573 6.658439 10.454530 10.245299 26 C 3.817524 7.889540 6.020358 9.879027 9.868633 27 C 4.165658 5.841648 6.388312 9.278873 8.769574 28 C 6.018312 6.372863 7.832306 10.309238 9.707994 29 C 5.474184 6.612820 7.597480 10.257058 9.591932 30 C 4.018431 4.282991 5.528168 8.271828 8.069338 31 C 5.840482 7.843551 8.241626 10.959125 10.159133 32 H 5.471714 0.986876 4.908822 3.883429 4.060199 33 H 3.332258 3.756200 0.983455 4.774324 6.326620 34 H 8.104045 4.843487 7.638678 3.200527 0.972524 35 H 6.357408 3.916241 4.773580 0.987559 3.330066 36 H 6.010228 9.451378 8.466177 12.231664 11.850435 37 H 5.041013 8.857235 6.865453 10.080411 9.992977 38 H 2.251360 4.249860 4.315705 7.538943 7.443705 39 H 2.095345 6.489109 3.446563 8.215002 8.903290 40 H 2.016308 6.348461 4.107898 8.918444 9.368840 41 H 4.806492 7.552028 7.166315 9.786028 9.104061 42 H 2.844498 6.441288 4.626926 7.825357 7.888820 43 H 3.920673 7.692904 6.328379 10.510690 10.462132 44 H 4.075093 8.428229 6.078088 10.382823 10.593733 45 H 3.779942 3.458775 4.826108 7.546507 7.588170 46 H 6.531133 8.744920 8.976207 11.637643 10.754530 11 12 13 14 15 11 O 0.000000 12 O 2.696988 0.000000 13 O 3.607731 3.091564 0.000000 14 O 9.876055 8.713401 6.425077 0.000000 15 O 6.966372 5.217427 3.932430 3.851736 0.000000 16 O 11.528484 10.612327 7.963663 3.558364 6.534218 17 O 7.239745 8.854626 6.432301 9.540697 9.417110 18 N 3.206446 4.298075 2.331944 8.038903 6.178602 19 N 5.169563 5.739697 2.827846 6.165508 5.364476 20 N 6.930002 7.983314 5.164523 7.304490 7.481138 21 N 4.570298 6.324536 4.560616 9.592440 8.285510 22 C 4.553387 3.757641 2.431966 5.761445 3.043042 23 C 2.482884 2.875993 1.419190 7.792418 5.306028 24 C 3.652732 2.453535 1.446633 6.445656 3.317291 25 C 1.403389 2.377947 2.346546 8.487010 5.680923 26 C 2.447292 1.415843 2.393285 7.968060 4.695551 27 C 4.354742 5.380421 2.834818 7.408525 6.190966 28 C 6.398151 7.810294 5.268718 8.483806 8.204540 29 C 5.034931 6.483928 4.169246 8.467661 7.548680 30 C 6.410254 7.110990 4.181032 6.190096 6.207194 31 C 3.444203 5.086204 3.663227 9.333232 7.550290 32 H 10.119422 9.528961 6.664688 3.012758 5.773710 33 H 8.914371 7.777616 5.798279 1.944261 3.024744 34 H 11.936484 10.731701 8.448353 5.295049 7.166368 35 H 11.457842 10.013933 7.907367 2.196304 5.089583 36 H 0.970199 3.651206 4.064589 10.275719 7.614184 37 H 3.620451 0.970006 3.597300 8.590109 4.901168 38 H 5.117676 5.228325 2.239508 5.422985 4.354265 39 H 5.160699 4.006718 3.368549 5.872376 2.872939 40 H 4.246154 4.099504 2.820216 6.423857 4.085532 41 H 2.632665 2.695732 2.087036 8.361250 5.722571 42 H 4.419982 2.556929 2.058571 6.182280 2.703242 43 H 2.077227 3.317587 2.687415 8.306504 5.801141 44 H 2.889300 2.087471 3.309357 8.297193 4.980663 45 H 7.147807 7.571539 4.595878 5.336710 5.869504 46 H 3.136155 4.878339 4.116327 10.117515 8.037170 16 17 18 19 20 16 O 0.000000 17 O 9.498788 0.000000 18 N 8.984470 4.604058 0.000000 19 N 7.188027 4.075589 2.491129 0.000000 20 N 7.603368 2.306822 4.098785 2.381832 0.000000 21 N 10.006513 3.060772 2.255286 3.568872 3.769684 22 C 8.278804 7.647179 4.245782 3.764844 5.990143 23 C 9.114089 6.024283 1.451973 3.196756 5.256103 24 C 8.540354 7.622935 3.532450 3.873480 6.240726 25 C 10.244855 6.752593 2.518525 4.037113 6.037689 26 C 10.057628 8.015281 3.688172 4.741953 6.983956 27 C 8.229233 3.606755 1.373494 1.370214 2.741821 28 C 8.685594 1.217660 3.609845 2.859203 1.431042 29 C 8.924528 2.386546 2.217717 2.415173 2.427464 30 C 6.883375 3.470668 3.658338 1.378569 1.288143 31 C 10.000813 4.271884 1.395452 3.546524 4.501215 32 H 1.996622 7.789808 7.505187 5.452866 5.758835 33 H 5.428699 9.459969 7.565639 5.781818 7.205244 34 H 2.647003 10.596941 9.512162 8.301189 8.992944 35 H 2.973627 11.111582 9.568876 7.902947 8.982033 36 H 11.805177 6.646916 3.098580 5.098939 6.580992 37 H 10.646719 9.667752 5.128408 6.335407 8.649706 38 H 6.795214 5.085999 2.803251 1.013061 3.284662 39 H 8.708184 8.710658 5.283916 4.830467 7.010021 40 H 8.885896 7.155551 4.063004 3.574393 5.612539 41 H 9.473459 6.609914 2.074719 4.080915 6.039290 42 H 8.285760 8.447368 4.318304 4.615459 6.995185 43 H 10.187014 6.292683 2.650625 3.636576 5.490775 44 H 10.677791 8.624753 4.542619 5.368611 7.545335 45 H 6.167570 4.362761 4.540994 2.072100 2.058893 46 H 10.802752 5.191455 2.158705 4.540514 5.579522 21 22 23 24 25 21 N 0.000000 22 C 6.305780 0.000000 23 C 3.635323 3.418320 0.000000 24 C 5.764727 1.529219 2.346470 0.000000 25 C 4.382709 3.215354 1.542615 2.376595 0.000000 26 C 5.776700 2.558857 2.366503 1.545887 1.534237 27 C 2.263903 4.337626 2.559239 4.052425 3.489205 28 C 2.583221 6.462376 4.977909 6.450658 5.756549 29 C 1.382707 5.664907 3.642739 5.392284 4.468419 30 C 4.072868 4.828133 4.547289 5.164857 5.334729 31 C 1.305465 5.572019 2.526594 4.804847 3.309025 32 H 8.456580 6.883786 7.768052 7.300935 8.815486 33 H 9.287881 4.467583 7.159048 5.471637 7.521917 34 H 10.588776 9.239742 9.499230 9.085787 10.785064 35 H 11.107829 7.558257 9.269370 7.977669 10.114431 36 H 4.011224 5.054132 2.827021 4.310824 1.936421 37 H 7.223759 3.881374 3.680428 2.690886 3.231153 38 H 4.352608 2.933005 3.031351 3.119492 3.834160 39 H 7.364884 1.094377 4.334289 2.167231 3.937357 40 H 5.919338 1.092265 3.455751 2.184712 2.973372 41 H 3.965344 4.236428 1.096404 2.914559 2.169020 42 H 6.572041 2.158373 3.073289 1.094110 3.284213 43 H 4.298619 2.985128 2.151782 2.692939 1.100031 44 H 6.524822 2.647971 3.346867 2.215328 2.196619 45 H 5.154480 4.838966 5.226157 5.405929 5.962582 46 H 2.131457 6.085423 2.796898 5.127068 3.400406 26 27 28 29 30 26 C 0.000000 27 C 4.543385 0.000000 28 C 6.933260 2.471111 0.000000 29 C 5.715981 1.384581 1.466483 0.000000 30 C 6.070454 2.324102 2.373919 2.707820 0.000000 31 C 4.674391 2.193760 3.577064 2.135771 4.442893 32 H 8.784360 6.595322 6.941944 7.268152 5.011148 33 H 6.880800 7.025435 8.339266 8.195470 5.989593 34 H 10.517263 9.059932 9.790807 9.765056 8.295889 35 H 9.503938 9.038451 10.099398 10.061523 7.945993 36 H 3.259498 4.146451 5.912929 4.588435 6.225185 37 H 1.953162 6.128756 8.585701 7.302617 7.692043 38 H 4.216698 2.090617 3.869915 3.335137 2.102039 39 H 2.947491 5.430081 7.531259 6.751091 5.828446 40 H 2.720668 4.063671 6.022634 5.274688 4.559499 41 H 2.756959 3.330767 5.638494 4.241791 5.400548 42 H 2.193590 4.863490 7.263106 6.215556 5.870276 43 H 2.154457 3.237544 5.301288 4.173516 4.809108 44 H 1.099752 5.275916 7.557742 6.418612 6.618927 45 H 6.483517 3.282501 3.366031 3.795157 1.089084 46 H 4.733810 3.222556 4.604889 3.192986 5.507467 31 32 33 34 35 31 C 0.000000 32 H 8.538127 0.000000 33 H 8.928559 4.457552 0.000000 34 H 10.418508 4.225231 7.072915 0.000000 35 H 10.810970 3.744776 3.915395 4.058489 0.000000 36 H 3.036924 10.305432 9.340387 12.308251 11.924771 37 H 5.998385 9.677705 7.615266 10.704071 9.792555 38 H 4.075374 5.137938 4.936578 7.879186 7.181240 39 H 6.586259 7.429812 4.366801 9.663676 7.613752 40 H 5.288918 7.326570 5.063463 10.006344 8.350507 41 H 2.727281 8.294630 7.857624 9.557737 9.646463 42 H 5.569754 7.270558 5.322164 8.612087 7.491192 43 H 3.478554 8.612984 7.230265 10.991316 10.095795 44 H 5.492151 9.358844 6.991452 11.283564 9.923440 45 H 5.454406 4.217744 5.188144 7.841003 7.155398 46 H 1.082588 9.431699 9.683403 11.028337 11.521404 36 37 38 39 40 36 H 0.000000 37 H 4.580708 0.000000 38 H 5.230473 5.706455 0.000000 39 H 5.748951 3.887079 3.971344 0.000000 40 H 4.585336 4.390264 2.961432 1.778821 0.000000 41 H 3.083838 3.505825 3.920752 5.047510 4.418648 42 H 5.173197 2.451776 3.771461 2.422735 3.072861 43 H 2.214406 4.064174 3.517645 3.758999 2.392840 44 H 3.639308 2.327697 4.826910 2.715274 2.628586 45 H 7.047608 8.046034 2.362539 5.732048 4.661893 46 H 2.747090 5.818487 4.957351 7.026726 5.848832 41 42 43 44 45 41 H 0.000000 42 H 3.341407 0.000000 43 H 3.050099 3.751777 0.000000 44 H 3.819482 2.810343 2.436381 0.000000 45 H 6.099271 6.012420 5.407223 6.955892 0.000000 46 H 2.635470 5.816283 3.810158 5.562694 6.500374 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.122553 0.162244 -0.512761 2 15 0 1.129400 -1.873252 -1.067444 3 15 0 5.214055 0.757002 1.196688 4 8 0 1.643478 -0.428994 -0.400672 5 8 0 3.680256 0.157272 1.011534 6 8 0 -0.363055 -1.419157 -1.415337 7 8 0 2.854919 1.687273 -0.857230 8 8 0 1.828738 -1.901012 -2.500287 9 8 0 6.143645 -0.432027 0.707519 10 8 0 5.405661 0.738112 2.771066 11 8 0 -5.526662 -1.897775 0.754540 12 8 0 -3.605091 -3.613094 1.553909 13 8 0 -2.010276 -1.091136 0.745169 14 8 0 4.025344 -0.625232 -1.407931 15 8 0 1.283679 -3.032675 -0.173688 16 8 0 5.291093 2.080858 0.525178 17 8 0 -3.681500 4.952562 -0.688436 18 7 0 -3.568139 0.636273 0.909737 19 7 0 -1.763342 1.356796 -0.648878 20 7 0 -1.912943 3.627893 -1.350921 21 7 0 -4.692323 2.590319 0.974806 22 6 0 -1.471530 -2.345383 -1.267560 23 6 0 -3.340946 -0.780975 1.128860 24 6 0 -1.957625 -2.421897 0.180323 25 6 0 -4.223261 -1.709753 0.269467 26 6 0 -3.387972 -2.996360 0.298079 27 6 0 -2.907151 1.516644 0.088441 28 6 0 -3.128819 3.868835 -0.635748 29 6 0 -3.602358 2.713211 0.132931 30 6 0 -1.328596 2.480360 -1.318992 31 6 0 -4.643774 1.364127 1.420154 32 1 0 3.617533 2.234690 -0.552798 33 1 0 2.793215 -1.718013 -2.441294 34 1 0 5.633683 1.620949 3.109310 35 1 0 5.836555 -0.757775 -0.172740 36 1 0 -6.064867 -1.144167 0.465237 37 1 0 -3.070955 -4.421736 1.595246 38 1 0 -1.219346 0.502873 -0.614596 39 1 0 -1.178343 -3.338242 -1.622431 40 1 0 -2.239556 -1.944823 -1.932940 41 1 0 -3.512991 -0.995172 2.190284 42 1 0 -1.247083 -3.002759 0.775979 43 1 0 -4.226804 -1.316067 -0.757697 44 1 0 -3.642906 -3.670694 -0.532424 45 1 0 -0.392496 2.334865 -1.856254 46 1 0 -5.328192 0.914514 2.128261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1736687 0.0713144 0.0583212 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4127.5968705352 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50536163 A.U. after 12 cycles Convg = 0.6563D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003629235 RMS 0.000678818 Step number 54 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.88D-01 RLast= 3.28D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.01603 0.00279 0.00339 0.00508 0.00635 Eigenvalues --- 0.01006 0.01022 0.01212 0.01320 0.01404 Eigenvalues --- 0.01484 0.01996 0.02118 0.02248 0.02319 Eigenvalues --- 0.02394 0.02457 0.02713 0.02862 0.02952 Eigenvalues --- 0.03284 0.03397 0.03656 0.04342 0.04481 Eigenvalues --- 0.04808 0.05036 0.05346 0.05375 0.05448 Eigenvalues --- 0.05604 0.05674 0.05777 0.05946 0.06144 Eigenvalues --- 0.06502 0.06926 0.07513 0.07634 0.08055 Eigenvalues --- 0.08981 0.09765 0.12004 0.12453 0.12988 Eigenvalues --- 0.13710 0.13982 0.14563 0.15325 0.15338 Eigenvalues --- 0.15533 0.15641 0.15929 0.15972 0.16013 Eigenvalues --- 0.16057 0.16107 0.16137 0.16419 0.16706 Eigenvalues --- 0.16951 0.17379 0.17536 0.18018 0.18753 Eigenvalues --- 0.19976 0.20336 0.21146 0.21897 0.22358 Eigenvalues --- 0.22588 0.22954 0.23807 0.24407 0.24825 Eigenvalues --- 0.24915 0.24994 0.25173 0.25335 0.25519 Eigenvalues --- 0.26780 0.27363 0.27777 0.28832 0.29674 Eigenvalues --- 0.32296 0.33915 0.34076 0.34212 0.34264 Eigenvalues --- 0.34299 0.34396 0.35799 0.37961 0.39533 Eigenvalues --- 0.39927 0.40892 0.41673 0.42656 0.44229 Eigenvalues --- 0.45606 0.47089 0.49596 0.51045 0.51119 Eigenvalues --- 0.51496 0.52455 0.54715 0.55321 0.56640 Eigenvalues --- 0.57675 0.59368 0.61342 0.63033 0.64225 Eigenvalues --- 0.66853 0.68633 0.75657 0.77318 0.78731 Eigenvalues --- 0.79889 0.83930 0.93537 0.93880 0.95452 Eigenvalues --- 0.95956 0.98652 0.99527 1.00085 1.00991 Eigenvalues --- 1.02282 1.237551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.016032 Eigenvector: 1 R1 -0.01186 R2 -0.03639 R3 0.03139 R4 -0.00013 R5 0.03569 R6 0.00224 R7 -0.01305 R8 -0.00069 R9 0.01201 R10 -0.02019 R11 0.00133 R12 -0.00320 R13 -0.00782 R14 -0.02598 R15 0.00033 R16 0.00681 R17 -0.00054 R18 0.00235 R19 -0.00158 R20 0.00500 R21 0.00041 R22 0.00603 R23 -0.01302 R24 -0.00096 R25 -0.01083 R26 0.00496 R27 -0.00354 R28 0.00089 R29 -0.01390 R30 -0.00081 R31 0.00754 R32 0.00447 R33 0.00140 R34 0.00111 R35 -0.00686 R36 -0.00279 R37 -0.00007 R38 -0.00185 R39 0.00033 R40 0.00515 R41 0.00531 R42 0.00628 R43 -0.00180 R44 -0.00097 R45 -0.00396 R46 0.00193 R47 0.00078 R48 -0.00100 A1 0.03703 A2 -0.04084 A3 -0.02834 A4 -0.00224 A5 0.04174 A6 -0.00496 A7 -0.03320 A8 -0.01197 A9 0.02097 A10 0.02825 A11 -0.00232 A12 -0.00696 A13 0.03510 A14 -0.01620 A15 -0.01244 A16 -0.02152 A17 0.00653 A18 0.00881 A19 -0.06541 A20 0.05147 A21 -0.01451 A22 -0.02134 A23 -0.00466 A24 0.02367 A25 -0.00686 A26 -0.00038 A27 0.00366 A28 -0.00142 A29 -0.00613 A30 0.00907 A31 -0.00130 A32 0.00630 A33 -0.01293 A34 0.00150 A35 -0.00583 A36 0.00059 A37 -0.03215 A38 0.02388 A39 0.01209 A40 -0.02143 A41 0.01415 A42 0.00680 A43 -0.01054 A44 -0.01294 A45 -0.00195 A46 0.02328 A47 0.01332 A48 -0.01217 A49 -0.00198 A50 0.00495 A51 0.00398 A52 -0.01742 A53 0.00805 A54 0.00311 A55 -0.00793 A56 -0.00168 A57 0.00236 A58 -0.00429 A59 0.00479 A60 0.00705 A61 0.00365 A62 -0.00853 A63 -0.00323 A64 -0.00305 A65 0.00287 A66 0.00805 A67 0.00112 A68 0.00131 A69 -0.00260 A70 -0.00168 A71 -0.00026 A72 0.00191 A73 -0.00108 A74 0.00160 A75 -0.00102 A76 0.00052 A77 0.00438 A78 -0.00483 A79 0.00048 A80 0.00051 A81 -0.00074 D1 0.25297 D2 0.25778 D3 0.31329 D4 -0.12334 D5 -0.15526 D6 -0.13537 D7 0.22916 D8 0.20460 D9 0.15406 D10 -0.30105 D11 -0.28342 D12 -0.28718 D13 -0.03195 D14 -0.01609 D15 -0.03007 D16 -0.06011 D17 -0.09051 D18 -0.07282 D19 -0.01582 D20 0.00171 D21 0.00677 D22 0.16516 D23 0.15182 D24 0.14862 D25 0.04664 D26 0.02074 D27 0.02452 D28 0.00758 D29 0.04021 D30 0.01502 D31 0.06600 D32 0.05399 D33 0.06377 D34 0.00485 D35 0.01129 D36 0.00903 D37 -0.07829 D38 -0.06375 D39 -0.08682 D40 0.04215 D41 0.06123 D42 0.05301 D43 -0.00453 D44 0.00477 D45 -0.00518 D46 0.01516 D47 0.02446 D48 0.01451 D49 0.00921 D50 0.01680 D51 -0.00815 D52 -0.00056 D53 -0.01560 D54 -0.02788 D55 -0.00050 D56 -0.01277 D57 0.04184 D58 0.03329 D59 -0.00507 D60 -0.01363 D61 -0.02918 D62 -0.01035 D63 0.01902 D64 0.03785 D65 -0.01107 D66 -0.00467 D67 0.01548 D68 -0.00440 D69 -0.00164 D70 0.03630 D71 0.00130 D72 0.01439 D73 -0.11910 D74 -0.12509 D75 -0.12750 D76 -0.12607 D77 -0.13206 D78 -0.13448 D79 -0.12271 D80 -0.12869 D81 -0.13111 D82 0.03035 D83 0.03914 D84 0.03155 D85 0.02162 D86 0.03041 D87 0.02282 D88 0.04592 D89 0.05471 D90 0.04712 D91 -0.02385 D92 -0.03379 D93 -0.02479 D94 -0.01461 D95 -0.02456 D96 -0.01555 D97 -0.01462 D98 -0.02456 D99 -0.01556 D100 0.00931 D101 0.00984 D102 0.00455 D103 -0.00361 D104 -0.00307 D105 -0.00836 D106 0.00224 D107 0.00278 D108 -0.00251 D109 0.00137 D110 -0.03217 D111 0.00817 D112 -0.02538 D113 -0.02488 D114 0.01639 D115 -0.03160 D116 0.00967 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91306 0.11525 -0.18485 -0.08736 0.07538 DIIS coeff's: 0.16852 Cosine: 0.893 > 0.620 Length: 0.965 GDIIS step was calculated using 6 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.03489127 RMS(Int)= 0.00034481 Iteration 2 RMS(Cart)= 0.00052186 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01753 -0.00124 0.00037 -0.00014 0.00024 3.01776 R2 3.06726 0.00089 -0.00054 0.00431 0.00377 3.07103 R3 2.99747 -0.00102 0.00065 0.00001 0.00066 2.99813 R4 2.82606 -0.00091 -0.00067 -0.00165 -0.00232 2.82374 R5 3.15915 -0.00230 0.00052 -0.00796 -0.00745 3.15170 R6 3.02040 0.00120 -0.00081 0.00096 0.00016 3.02056 R7 3.01344 -0.00142 0.00053 0.00081 0.00133 3.01477 R8 2.78173 0.00029 -0.00004 0.00019 0.00015 2.78188 R9 3.13176 -0.00101 -0.00189 0.00101 -0.00088 3.13088 R10 2.99819 0.00196 -0.00031 -0.00074 -0.00105 2.99714 R11 2.99731 0.00167 -0.00022 0.00215 0.00193 2.99924 R12 2.80893 -0.00029 0.00049 -0.00008 0.00041 2.80934 R13 2.74398 -0.00144 -0.00056 0.00005 -0.00051 2.74347 R14 1.86493 0.00220 0.00001 0.00113 0.00114 1.86606 R15 1.85846 0.00304 -0.00008 -0.00069 -0.00077 1.85769 R16 1.86622 -0.00363 -0.00076 -0.00073 -0.00149 1.86473 R17 1.83780 0.00011 -0.00011 -0.00006 -0.00017 1.83764 R18 2.65202 -0.00042 -0.00007 -0.00037 -0.00044 2.65158 R19 1.83341 0.00004 -0.00009 0.00000 -0.00009 1.83332 R20 2.67556 -0.00114 -0.00017 -0.00109 -0.00126 2.67429 R21 1.83305 -0.00005 -0.00001 0.00007 0.00005 1.83310 R22 2.68188 -0.00045 0.00013 -0.00055 -0.00042 2.68147 R23 2.73374 -0.00072 -0.00120 -0.00001 -0.00121 2.73253 R24 2.30104 0.00004 0.00005 -0.00022 -0.00017 2.30087 R25 2.74383 0.00038 -0.00067 0.00036 -0.00032 2.74351 R26 2.59553 0.00067 0.00057 0.00042 0.00100 2.59652 R27 2.63702 0.00024 -0.00030 0.00027 -0.00002 2.63700 R28 2.58933 -0.00017 0.00009 -0.00011 -0.00003 2.58930 R29 2.60512 0.00033 -0.00097 0.00066 -0.00031 2.60481 R30 1.91441 0.00052 -0.00005 0.00035 0.00030 1.91471 R31 2.70428 0.00000 0.00023 0.00012 0.00036 2.70463 R32 2.43424 -0.00026 0.00031 -0.00040 -0.00008 2.43415 R33 2.61294 0.00017 -0.00002 0.00028 0.00025 2.61319 R34 2.46697 -0.00018 0.00006 -0.00015 -0.00009 2.46688 R35 2.88980 0.00001 -0.00099 0.00077 -0.00022 2.88958 R36 2.06807 -0.00020 -0.00015 -0.00049 -0.00064 2.06743 R37 2.06408 0.00007 -0.00003 0.00013 0.00010 2.06418 R38 2.91512 0.00027 0.00022 0.00041 0.00064 2.91576 R39 2.07190 0.00005 0.00004 0.00005 0.00008 2.07199 R40 2.92130 0.00018 0.00056 -0.00038 0.00018 2.92148 R41 2.06757 0.00005 0.00034 -0.00004 0.00031 2.06787 R42 2.89929 0.00050 0.00057 0.00021 0.00078 2.90007 R43 2.07876 0.00039 -0.00016 0.00090 0.00074 2.07950 R44 2.07823 0.00002 -0.00003 0.00007 0.00004 2.07827 R45 2.61648 -0.00005 -0.00009 -0.00042 -0.00051 2.61596 R46 2.77125 -0.00016 -0.00001 -0.00037 -0.00038 2.77087 R47 2.05807 0.00066 0.00008 0.00029 0.00037 2.05844 R48 2.04579 -0.00000 -0.00006 -0.00015 -0.00020 2.04559 A1 1.82473 -0.00044 0.00054 -0.00402 -0.00348 1.82125 A2 1.78743 -0.00012 -0.00166 -0.00263 -0.00429 1.78314 A3 1.98911 -0.00053 -0.00187 0.00315 0.00127 1.99038 A4 1.83886 0.00139 0.00167 0.00006 0.00175 1.84061 A5 1.93168 -0.00081 0.00058 -0.00346 -0.00285 1.92883 A6 2.06932 0.00056 0.00072 0.00575 0.00651 2.07583 A7 1.69966 0.00031 -0.00053 0.00260 0.00206 1.70172 A8 1.81168 -0.00204 -0.00178 -0.00254 -0.00433 1.80735 A9 1.98894 0.00065 0.00193 0.00079 0.00271 1.99165 A10 1.79146 0.00114 0.00095 -0.00043 0.00052 1.79198 A11 2.04181 -0.00097 -0.00020 -0.00168 -0.00188 2.03993 A12 2.07817 0.00073 -0.00055 0.00130 0.00075 2.07892 A13 1.80967 -0.00064 -0.00147 0.00182 0.00035 1.81003 A14 1.79096 0.00012 0.00065 0.00351 0.00414 1.79510 A15 1.89631 0.00105 0.00122 0.00176 0.00298 1.89929 A16 1.79911 -0.00006 0.00003 -0.00239 -0.00234 1.79676 A17 2.09187 -0.00156 -0.00060 -0.00583 -0.00638 2.08550 A18 2.04066 0.00112 0.00001 0.00246 0.00251 2.04317 A19 2.18550 -0.00327 -0.00572 0.00500 -0.00073 2.18478 A20 2.00624 -0.00252 -0.00075 -0.00456 -0.00531 2.00093 A21 2.10534 0.00060 -0.00290 0.00374 0.00084 2.10618 A22 1.91339 0.00040 -0.00124 0.00019 -0.00105 1.91233 A23 1.95299 -0.00079 0.00069 -0.00200 -0.00132 1.95167 A24 1.91753 0.00174 -0.00012 0.00697 0.00686 1.92439 A25 1.94200 0.00006 0.00014 -0.00352 -0.00338 1.93863 A26 1.88397 0.00015 -0.00002 0.00092 0.00090 1.88487 A27 1.89282 0.00020 0.00064 -0.00005 0.00058 1.89341 A28 1.91849 0.00050 0.00025 -0.00050 -0.00023 1.91826 A29 2.26605 0.00025 -0.00059 -0.00023 -0.00084 2.26521 A30 2.18282 -0.00005 0.00078 -0.00087 -0.00013 2.18269 A31 1.82900 -0.00021 -0.00019 -0.00030 -0.00050 1.82850 A32 2.01500 0.00009 0.00047 -0.00035 0.00018 2.01518 A33 2.12749 0.00026 0.00005 0.00024 0.00037 2.12786 A34 2.13424 -0.00036 -0.00075 -0.00121 -0.00186 2.13238 A35 2.12120 0.00009 -0.00044 0.00034 -0.00011 2.12109 A36 1.83576 0.00014 0.00004 0.00013 0.00016 1.83592 A37 1.95081 -0.00089 -0.00389 -0.00023 -0.00413 1.94668 A38 1.91898 0.00101 0.00230 0.00221 0.00452 1.92350 A39 1.81404 -0.00008 0.00047 -0.00034 0.00015 1.81419 A40 1.92494 -0.00035 -0.00013 -0.00233 -0.00249 1.92245 A41 1.95154 0.00040 0.00107 0.00078 0.00184 1.95338 A42 1.90027 -0.00003 0.00035 0.00012 0.00047 1.90074 A43 1.89572 0.00016 -0.00041 0.00230 0.00189 1.89760 A44 1.82770 -0.00029 -0.00025 -0.00118 -0.00142 1.82628 A45 1.94568 0.00008 -0.00002 -0.00145 -0.00148 1.94421 A46 1.99776 0.00025 0.00100 -0.00016 0.00083 1.99859 A47 1.88834 -0.00004 0.00108 0.00026 0.00135 1.88969 A48 1.90917 -0.00016 -0.00144 0.00014 -0.00131 1.90786 A49 1.91265 -0.00019 -0.00145 -0.00060 -0.00205 1.91059 A50 1.85295 0.00008 0.00056 0.00024 0.00081 1.85376 A51 1.87490 0.00001 0.00053 0.00090 0.00142 1.87632 A52 1.96582 0.00007 -0.00101 0.00324 0.00224 1.96806 A53 1.91303 -0.00008 0.00072 -0.00371 -0.00299 1.91004 A54 1.94135 0.00010 0.00065 -0.00001 0.00063 1.94198 A55 2.00349 0.00001 -0.00062 -0.00056 -0.00119 2.00230 A56 1.96800 0.00000 0.00014 0.00103 0.00117 1.96917 A57 1.94734 0.00008 -0.00017 0.00118 0.00101 1.94835 A58 1.75495 0.00009 0.00033 -0.00079 -0.00045 1.75450 A59 1.88238 -0.00006 0.00015 0.00074 0.00089 1.88326 A60 1.89578 -0.00013 0.00025 -0.00188 -0.00163 1.89414 A61 1.95123 0.00012 0.00015 0.00096 0.00111 1.95234 A62 1.87375 0.00026 -0.00025 0.00134 0.00109 1.87484 A63 1.94678 -0.00006 0.00004 0.00078 0.00081 1.94759 A64 1.76266 -0.00038 -0.00048 -0.00143 -0.00191 1.76076 A65 1.96581 0.00004 -0.00006 -0.00092 -0.00098 1.96483 A66 1.95402 0.00001 0.00054 -0.00083 -0.00028 1.95374 A67 2.27669 0.00007 0.00038 -0.00058 -0.00020 2.27650 A68 1.86825 0.00001 0.00004 0.00028 0.00032 1.86857 A69 2.13797 -0.00009 -0.00042 0.00033 -0.00010 2.13787 A70 2.11048 -0.00007 -0.00013 -0.00007 -0.00020 2.11028 A71 2.18642 0.00009 -0.00004 0.00028 0.00024 2.18666 A72 1.98628 -0.00002 0.00016 -0.00020 -0.00004 1.98624 A73 1.91618 -0.00003 -0.00006 -0.00013 -0.00018 1.91600 A74 2.27015 -0.00006 -0.00001 -0.00015 -0.00012 2.27003 A75 2.09675 0.00009 0.00001 0.00026 0.00030 2.09705 A76 2.20812 -0.00016 0.00010 -0.00009 -0.00001 2.20811 A77 1.98447 -0.00005 0.00026 -0.00062 -0.00036 1.98412 A78 2.09058 0.00021 -0.00035 0.00072 0.00038 2.09096 A79 1.97556 0.00008 0.00017 0.00004 0.00022 1.97578 A80 2.10591 -0.00027 0.00001 -0.00110 -0.00110 2.10481 A81 2.20151 0.00019 -0.00016 0.00106 0.00090 2.20240 D1 -2.00506 0.00117 0.00594 -0.04120 -0.03526 -2.04032 D2 2.36328 -0.00015 0.00449 -0.03901 -0.03452 2.32876 D3 0.10627 -0.00043 0.00600 -0.04639 -0.04039 0.06588 D4 -3.12287 -0.00006 0.00158 -0.00336 -0.00178 -3.12465 D5 -1.24573 0.00015 0.00055 -0.00772 -0.00715 -1.25288 D6 1.01132 0.00130 0.00318 -0.00274 0.00041 1.01173 D7 2.68912 0.00051 0.00465 0.03613 0.04077 2.72989 D8 0.78499 0.00057 0.00410 0.04145 0.04556 0.83054 D9 -1.38800 0.00008 0.00128 0.04197 0.04325 -1.34475 D10 -2.54525 -0.00018 -0.00496 0.01049 0.00554 -2.53970 D11 -0.71236 0.00070 -0.00446 0.01028 0.00581 -0.70655 D12 1.57480 0.00048 -0.00523 0.01049 0.00525 1.58005 D13 -2.49239 -0.00023 -0.00669 0.01892 0.01224 -2.48014 D14 1.94079 0.00159 -0.00486 0.02096 0.01610 1.95689 D15 -0.36831 0.00033 -0.00480 0.02086 0.01606 -0.35225 D16 0.87839 -0.00018 -0.00177 0.04138 0.03961 0.91800 D17 2.64108 -0.00008 -0.00257 0.04332 0.04076 2.68185 D18 -1.35474 0.00021 -0.00238 0.04162 0.03923 -1.31551 D19 -1.35836 0.00123 -0.00453 -0.00035 -0.00485 -1.36321 D20 3.05645 0.00145 -0.00431 0.00052 -0.00378 3.05266 D21 0.88495 -0.00044 -0.00533 -0.00522 -0.01059 0.87437 D22 0.87297 0.00011 0.01550 0.01348 0.02899 0.90196 D23 2.73523 0.00002 0.01569 0.01707 0.03280 2.76803 D24 -1.24385 0.00025 0.01550 0.01337 0.02882 -1.21503 D25 -2.15973 0.00001 -0.00675 0.06374 0.05699 -2.10274 D26 2.24700 0.00068 -0.00539 0.06142 0.05603 2.30303 D27 -0.08693 0.00199 -0.00473 0.06971 0.06498 -0.02195 D28 1.42961 -0.00042 0.00829 -0.01225 -0.00394 1.42566 D29 -0.71430 -0.00008 0.00960 -0.01068 -0.00111 -0.71541 D30 -2.74595 -0.00046 0.00781 -0.01164 -0.00381 -2.74976 D31 1.43907 -0.00003 0.00318 0.01489 0.01807 1.45714 D32 -2.84812 0.00009 0.00330 0.01421 0.01751 -2.83062 D33 -0.70902 -0.00001 0.00360 0.01338 0.01698 -0.69204 D34 -1.20630 -0.00017 -0.00089 0.00882 0.00793 -1.19836 D35 -3.12420 0.00009 -0.00026 0.00932 0.00906 -3.11514 D36 1.01232 -0.00006 -0.00081 0.00897 0.00816 1.02047 D37 -2.54269 -0.00007 -0.00102 -0.00351 -0.00453 -2.54722 D38 -0.40110 0.00015 -0.00021 -0.00315 -0.00336 -0.40447 D39 1.66148 -0.00017 -0.00209 -0.00442 -0.00650 1.65498 D40 2.07622 -0.00017 -0.00110 0.00453 0.00344 2.07966 D41 -0.05132 -0.00019 0.00058 0.00083 0.00142 -0.04990 D42 -2.12980 -0.00036 -0.00073 0.00027 -0.00046 -2.13026 D43 0.37439 0.00007 0.00155 0.02263 0.02419 0.39857 D44 -1.66073 0.00016 0.00155 0.02264 0.02418 -1.63654 D45 2.48903 0.00023 0.00193 0.02238 0.02431 2.51334 D46 -2.89508 -0.00007 0.00169 0.00587 0.00756 -2.88752 D47 1.35300 0.00002 0.00169 0.00588 0.00756 1.36055 D48 -0.78043 0.00009 0.00207 0.00562 0.00769 -0.77274 D49 -0.13793 -0.00009 0.00008 -0.01099 -0.01089 -0.14882 D50 3.02891 -0.00004 0.00019 -0.01211 -0.01189 3.01702 D51 3.11183 0.00002 -0.00008 0.00323 0.00314 3.11497 D52 -0.00451 0.00008 0.00003 0.00211 0.00214 -0.00238 D53 -3.03237 -0.00006 -0.00065 0.01091 0.01028 -3.02209 D54 0.12987 -0.00002 -0.00197 0.01121 0.00926 0.13913 D55 0.00777 -0.00014 -0.00057 -0.00237 -0.00294 0.00483 D56 -3.11318 -0.00010 -0.00188 -0.00207 -0.00397 -3.11714 D57 -3.08458 -0.00006 -0.00095 -0.00272 -0.00365 -3.08823 D58 0.02839 -0.00012 -0.00106 -0.00145 -0.00251 0.02588 D59 -0.06227 -0.00015 -0.00028 -0.01496 -0.01530 -0.07757 D60 3.05070 -0.00021 -0.00039 -0.01369 -0.01416 3.03653 D61 -0.04430 0.00010 -0.00028 0.00243 0.00215 -0.04216 D62 3.09273 0.00020 0.00124 0.00558 0.00683 3.09956 D63 -3.06610 0.00013 -0.00087 0.01461 0.01366 -3.05244 D64 0.07093 0.00024 0.00064 0.01776 0.01835 0.08928 D65 -3.12395 -0.00002 -0.00025 -0.00425 -0.00449 -3.12844 D66 0.02097 -0.00007 0.00041 -0.00760 -0.00719 0.01378 D67 0.01877 -0.00000 0.00056 0.00250 0.00305 0.02181 D68 -3.11801 -0.00011 -0.00104 -0.00082 -0.00190 -3.11991 D69 0.00434 -0.00008 -0.00081 -0.00014 -0.00095 0.00339 D70 -3.12155 -0.00010 -0.00249 0.00187 -0.00061 -3.12216 D71 -0.00751 0.00014 0.00085 0.00157 0.00242 -0.00509 D72 3.11209 0.00008 0.00226 0.00122 0.00348 3.11557 D73 0.74422 -0.00041 -0.00195 -0.00644 -0.00838 0.73584 D74 2.80265 -0.00039 -0.00281 -0.00452 -0.00733 2.79532 D75 -1.30926 -0.00026 -0.00216 -0.00499 -0.00715 -1.31641 D76 2.88472 0.00002 -0.00178 -0.00542 -0.00721 2.87752 D77 -1.34003 0.00004 -0.00264 -0.00350 -0.00616 -1.34619 D78 0.83124 0.00017 -0.00199 -0.00398 -0.00598 0.82526 D79 -1.28134 0.00001 -0.00074 -0.00636 -0.00709 -1.28843 D80 0.77709 0.00003 -0.00160 -0.00444 -0.00604 0.77105 D81 2.94837 0.00016 -0.00095 -0.00492 -0.00586 2.94251 D82 2.80387 -0.00004 -0.00018 0.00479 0.00461 2.80848 D83 0.68684 -0.00011 -0.00026 0.00434 0.00408 0.69092 D84 -1.29679 0.00001 -0.00073 0.00651 0.00578 -1.29101 D85 -1.40542 0.00011 -0.00031 0.00675 0.00644 -1.39898 D86 2.76072 0.00004 -0.00039 0.00630 0.00592 2.76664 D87 0.77710 0.00016 -0.00086 0.00847 0.00761 0.78471 D88 0.71662 0.00011 0.00071 0.00707 0.00778 0.72440 D89 -1.40041 0.00004 0.00062 0.00663 0.00725 -1.39316 D90 2.89915 0.00016 0.00016 0.00880 0.00895 2.90810 D91 -1.50954 -0.00006 -0.00034 0.00066 0.00031 -1.50923 D92 0.47824 0.00009 -0.00082 0.00182 0.00100 0.47923 D93 2.56534 -0.00011 -0.00047 -0.00043 -0.00090 2.56444 D94 2.68038 0.00008 0.00164 -0.00062 0.00102 2.68140 D95 -1.61502 0.00023 0.00116 0.00054 0.00170 -1.61332 D96 0.47208 0.00003 0.00151 -0.00171 -0.00020 0.47189 D97 0.52476 0.00006 0.00095 0.00186 0.00281 0.52757 D98 2.51254 0.00021 0.00047 0.00302 0.00349 2.51604 D99 -1.68354 0.00001 0.00083 0.00077 0.00159 -1.68194 D100 -0.78473 0.00003 0.00107 -0.00191 -0.00084 -0.78557 D101 -2.83018 -0.00003 0.00122 -0.00284 -0.00163 -2.83181 D102 1.35747 0.00014 0.00130 -0.00056 0.00074 1.35821 D103 1.35731 0.00009 0.00061 -0.00257 -0.00197 1.35535 D104 -0.68814 0.00003 0.00076 -0.00350 -0.00275 -0.69089 D105 -2.78368 0.00020 0.00084 -0.00121 -0.00038 -2.78406 D106 -2.95247 0.00002 0.00101 -0.00276 -0.00175 -2.95422 D107 1.28527 -0.00004 0.00115 -0.00368 -0.00253 1.28273 D108 -0.81027 0.00013 0.00123 -0.00140 -0.00016 -0.81043 D109 0.00030 -0.00000 0.00048 -0.00130 -0.00082 -0.00052 D110 3.12801 0.00002 0.00198 -0.00309 -0.00113 3.12687 D111 -3.11851 0.00004 0.00056 -0.00229 -0.00173 -3.12023 D112 0.00920 0.00006 0.00205 -0.00408 -0.00203 0.00716 D113 -0.04724 0.00001 0.00088 0.00256 0.00344 -0.04380 D114 3.11143 -0.00001 -0.00095 0.00476 0.00382 3.11525 D115 3.09086 0.00006 0.00018 0.00609 0.00627 3.09712 D116 -0.03366 0.00003 -0.00165 0.00829 0.00665 -0.02701 Item Value Threshold Converged? Maximum Force 0.003629 0.002500 NO RMS Force 0.000679 0.001667 YES Maximum Displacement 0.156795 0.010000 NO RMS Displacement 0.034872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.898386 0.000000 3 P 2.762508 5.366560 0.000000 4 O 1.596932 1.667807 4.083348 0.000000 5 O 1.625120 3.878690 1.656789 2.545112 0.000000 6 O 3.930090 1.598410 6.529577 2.456128 4.973585 7 O 1.586542 3.941447 3.266162 2.476937 2.555905 8 O 3.130701 1.595347 5.674943 2.563941 4.480260 9 O 3.311102 5.521216 1.586016 4.631064 2.550624 10 O 4.043736 6.336148 1.587127 5.061286 2.536474 11 O 8.949372 6.891234 11.025267 7.380617 9.391362 12 O 7.965057 5.681375 9.824030 6.420609 8.195836 13 O 5.397060 3.690050 7.427135 3.853140 5.788567 14 O 1.494258 3.167802 3.170824 2.593686 2.564325 15 O 3.703096 1.472108 5.652659 2.637190 4.190588 16 O 3.068258 5.950147 1.486639 4.519063 2.558180 17 O 8.304178 8.352225 9.955076 7.568425 8.898872 18 N 6.813240 5.662938 8.716275 5.442611 7.196819 19 N 5.022358 4.349113 7.217726 3.852429 5.795543 20 N 6.173742 6.290223 8.075262 5.488824 6.979831 21 N 8.273976 7.598793 9.991908 7.120078 8.641474 22 C 5.283409 2.651474 7.768693 3.753528 6.163593 23 C 6.695864 5.081513 8.635471 5.190255 7.028882 24 C 5.724613 3.368708 7.892590 4.138754 6.238235 25 C 7.591986 5.508939 9.756699 6.015136 8.114565 26 C 7.264155 4.848709 9.406952 5.673556 7.751679 27 C 6.179961 5.383758 8.176962 4.952287 6.738599 28 C 7.251459 7.154302 9.039386 6.419590 7.883965 29 C 7.190437 6.685955 9.027672 6.117608 7.708780 30 C 5.092378 5.004209 7.211925 4.275263 5.991603 31 C 8.043730 7.052115 9.791817 6.747795 8.339647 32 H 2.131127 4.815249 2.806470 3.323350 2.622567 33 H 2.719519 2.162750 5.036004 2.682216 4.049874 34 H 4.621934 7.062024 2.138826 5.669518 3.199040 35 H 2.900152 4.945319 2.138459 4.227665 2.642661 36 H 9.299507 7.379515 11.412067 7.761551 9.800092 37 H 7.967559 5.584941 9.759083 6.470079 8.158243 38 H 4.343022 3.362535 6.666087 3.011989 5.155418 39 H 5.656492 2.794658 8.107135 4.232076 6.549793 40 H 5.931165 3.480095 8.518468 4.438917 6.934853 41 H 7.213527 5.718024 8.892704 5.758563 7.316963 42 H 5.531052 3.206315 7.476738 4.027651 5.848154 43 H 7.472980 5.381220 9.820902 5.922003 8.196882 44 H 7.766580 5.130794 10.042417 6.191329 8.396820 45 H 4.382278 4.547582 6.605351 3.768151 5.470507 46 H 8.829389 7.703708 10.487505 7.491231 9.018409 6 7 8 9 10 6 O 0.000000 7 O 4.484652 0.000000 8 O 2.493775 4.033302 0.000000 9 O 6.920631 4.220797 5.591807 0.000000 10 O 7.456552 4.539378 6.914142 2.482414 0.000000 11 O 5.612347 9.212991 8.043907 11.721396 11.379115 12 O 4.910668 8.669235 7.002034 10.261784 10.066953 13 O 2.724835 5.789684 5.076176 8.136182 7.866192 14 O 4.466532 2.654055 2.767667 2.994409 4.604300 15 O 2.617191 5.014516 2.645284 5.597514 6.366285 16 O 6.915406 2.830780 6.055440 2.654608 2.622251 17 O 7.218479 7.280046 8.958144 11.246572 10.518616 18 N 4.452533 6.694343 6.851883 9.707701 9.087376 19 N 3.193337 4.610961 5.167609 8.202718 7.943173 20 N 5.275207 5.162830 6.749852 9.245707 8.854936 21 N 6.360498 7.768626 8.628233 11.178546 10.319923 22 C 1.451780 5.905988 3.560407 8.100033 8.561241 23 C 3.957389 6.914681 6.401582 9.445468 8.972355 24 C 2.464886 6.386794 4.671040 8.340778 8.416577 25 C 4.212721 7.890297 6.657046 10.418997 10.207469 26 C 3.814998 7.860662 6.030741 9.860429 9.857883 27 C 4.158133 5.802048 6.368108 9.233315 8.709147 28 C 6.014616 6.344754 7.810856 10.271349 9.642055 29 C 5.468552 6.572219 7.577055 10.203166 9.513402 30 C 4.011498 4.277850 5.502207 8.274345 8.060965 31 C 5.833034 7.789374 8.224079 10.879956 10.058080 32 H 5.454554 0.987477 4.857899 3.891275 4.082226 33 H 3.340412 3.742008 0.983046 4.798560 6.354543 34 H 8.077317 4.818365 7.629482 3.215867 0.972435 35 H 6.382445 3.932164 4.805283 0.986770 3.336048 36 H 5.998119 9.405694 8.460549 12.190427 11.801128 37 H 5.037904 8.830509 6.877350 10.056347 9.989369 38 H 2.240448 4.220435 4.290811 7.522530 7.427573 39 H 2.098070 6.470758 3.468018 8.230726 8.928918 40 H 2.016228 6.324321 4.117413 8.923936 9.373184 41 H 4.793933 7.509117 7.149910 9.719049 9.040726 42 H 2.841391 6.421459 4.628328 7.807692 7.897039 43 H 3.908118 7.648258 6.324123 10.480452 10.424637 44 H 4.074852 8.402533 6.097658 10.379671 10.596284 45 H 3.770858 3.482823 4.795512 7.581601 7.619309 46 H 6.522374 8.686158 8.959034 11.546678 10.642183 11 12 13 14 15 11 O 0.000000 12 O 2.699975 0.000000 13 O 3.606764 3.092301 0.000000 14 O 9.855847 8.691880 6.393682 0.000000 15 O 6.961394 5.216641 3.921348 3.834533 0.000000 16 O 11.484901 10.591239 7.927492 3.541551 6.544573 17 O 7.218905 8.850054 6.438156 9.540674 9.418921 18 N 3.202830 4.296718 2.333209 8.007459 6.168673 19 N 5.149588 5.739074 2.836956 6.166581 5.369420 20 N 6.903460 7.979978 5.173069 7.322047 7.489701 21 N 4.561369 6.320207 4.562725 9.564949 8.277319 22 C 4.552918 3.759181 2.429594 5.764337 3.038625 23 C 2.482039 2.875258 1.418970 7.760040 5.295563 24 C 3.652177 2.453989 1.445993 6.430105 3.312549 25 C 1.403158 2.378713 2.345369 8.468685 5.673963 26 C 2.448403 1.415175 2.393585 7.956069 4.693409 27 C 4.339560 5.378737 2.840875 7.392778 6.188475 28 C 6.376511 7.806377 5.275186 8.483663 8.206872 29 C 5.018464 6.480375 4.174155 8.452707 7.545795 30 C 6.384832 7.109101 4.190395 6.209754 6.217470 31 C 3.443659 5.082906 3.663380 9.297613 7.538610 32 H 10.088473 9.518902 6.643905 3.000239 5.778525 33 H 8.912827 7.776059 5.783363 1.958309 3.010079 34 H 11.844454 10.683024 8.372717 5.281311 7.194239 35 H 11.445564 10.009515 7.886934 2.202197 5.114331 36 H 0.970153 3.655280 4.068089 10.256733 7.607799 37 H 3.625475 0.970035 3.593583 8.566281 4.898537 38 H 5.106387 5.233336 2.249837 5.417587 4.358888 39 H 5.163783 4.008586 3.364365 5.879947 2.866514 40 H 4.246537 4.100984 2.822478 6.434894 4.081087 41 H 2.632860 2.689185 2.085854 8.318705 5.708579 42 H 4.422086 2.559403 2.059183 6.158839 2.697701 43 H 2.078030 3.317690 2.684061 8.293939 5.790567 44 H 2.890693 2.087470 3.308835 8.296509 4.980902 45 H 7.119529 7.569794 4.605935 5.377778 5.885883 46 H 3.145975 4.873903 4.113475 10.073309 8.021054 16 17 18 19 20 16 O 0.000000 17 O 9.448540 0.000000 18 N 8.924630 4.604418 0.000000 19 N 7.165789 4.075389 2.491481 0.000000 20 N 7.587403 2.306784 4.099384 2.381637 0.000000 21 N 9.935469 3.060673 2.255402 3.568648 3.769880 22 C 8.267716 7.649209 4.248844 3.758658 5.984658 23 C 9.066886 6.023587 1.451805 3.196600 5.255609 24 C 8.522582 7.625704 3.533924 3.875884 6.242685 25 C 10.206064 6.741887 2.519343 4.021497 6.019594 26 C 10.036374 8.010924 3.689763 4.735866 6.975497 27 C 8.182568 3.606541 1.374022 1.370199 2.741782 28 C 8.641809 1.217569 3.610235 2.859057 1.431230 29 C 8.869048 2.386434 2.218186 2.414852 2.427423 30 C 6.877667 3.470577 3.658825 1.378405 1.288098 31 C 9.928523 4.271809 1.395443 3.546515 4.501527 32 H 2.005688 7.761967 7.468932 5.438705 5.751916 33 H 5.419229 9.463462 7.554468 5.780452 7.211058 34 H 2.646313 10.460772 9.384817 8.230112 8.914531 35 H 2.961440 11.095820 9.534127 7.908374 8.995250 36 H 11.759728 6.626949 3.105050 5.077224 6.550998 37 H 10.629141 9.662839 5.124484 6.334163 8.646491 38 H 6.772257 5.085110 2.804158 1.013220 3.283596 39 H 8.704445 8.712848 5.286873 4.823819 7.003685 40 H 8.871863 7.158409 4.072868 3.562292 5.600509 41 H 9.424754 6.615136 2.075587 4.089153 6.048410 42 H 8.275761 8.454208 4.319872 4.625543 7.005332 43 H 10.145772 6.281044 2.655535 3.610277 5.463205 44 H 10.663236 8.617310 4.544989 5.356473 7.529578 45 H 6.193957 4.363053 4.541541 2.071873 2.059239 46 H 10.723166 5.191702 2.157948 4.540208 5.579950 21 22 23 24 25 21 N 0.000000 22 C 6.310354 0.000000 23 C 3.634729 3.417659 0.000000 24 C 5.766339 1.529102 2.345574 0.000000 25 C 4.381274 3.214351 1.542952 2.375114 0.000000 26 C 5.776486 2.560743 2.366636 1.545981 1.534650 27 C 2.263645 4.337633 2.559056 4.054818 3.479738 28 C 2.583086 6.462569 4.977269 6.453175 5.744163 29 C 1.382841 5.666639 3.642216 5.394429 4.460042 30 C 4.072899 4.819639 4.546951 5.166736 5.315660 31 C 1.305417 5.577092 2.526350 4.805980 3.313405 32 H 8.415614 6.868733 7.740153 7.289388 8.787232 33 H 9.280504 4.474373 7.146640 5.468662 7.519559 34 H 10.430158 9.213836 9.399547 9.045091 10.702944 35 H 11.066696 7.581721 9.241949 7.981092 10.105676 36 H 4.012538 5.049699 2.834836 4.310211 1.936786 37 H 7.217789 3.881629 3.676561 2.688289 3.231961 38 H 4.352416 2.928587 3.033510 3.125446 3.825110 39 H 7.369904 1.094039 4.333376 2.165072 3.938703 40 H 5.930776 1.092319 3.460091 2.185958 2.974678 41 H 3.966560 4.232594 1.096449 2.909698 2.168383 42 H 6.573934 2.156204 3.073604 1.094272 3.284427 43 H 4.303269 2.980466 2.153027 2.688746 1.100423 44 H 6.525555 2.649755 3.347041 2.214735 2.196802 45 H 5.154862 4.824051 5.225805 5.406634 5.939997 46 H 2.131800 6.090561 2.796013 5.126473 3.410574 26 27 28 29 30 26 C 0.000000 27 C 4.540610 0.000000 28 C 6.928175 2.470916 0.000000 29 C 5.713016 1.384309 1.466284 0.000000 30 C 6.061689 2.324082 2.373976 2.707651 0.000000 31 C 4.676644 2.193747 3.577018 2.135972 4.443098 32 H 8.769460 6.566587 6.917066 7.235411 5.009785 33 H 6.883836 7.020113 8.341396 8.191905 5.994184 34 H 10.467994 8.948872 9.669748 9.631871 8.240106 35 H 9.508895 9.020214 10.088347 10.037050 7.967654 36 H 3.258662 4.134018 5.891338 4.575606 6.195762 37 H 1.952983 6.125782 8.581398 7.298028 7.690206 38 H 4.216415 2.090943 3.869139 3.334683 2.100973 39 H 2.950486 5.429824 7.531302 6.752826 5.818971 40 H 2.722756 4.065082 6.022295 5.279177 4.541791 41 H 2.752036 3.336526 5.644729 4.246542 5.410245 42 H 2.194249 4.869691 7.270523 6.220728 5.881571 43 H 2.153894 3.225028 5.285723 4.165192 4.777626 44 H 1.099773 5.270543 7.548750 6.413724 6.602003 45 H 6.471836 3.282598 3.366465 3.795274 1.089278 46 H 4.737354 3.222287 4.605026 3.193279 5.507593 31 32 33 34 35 31 C 0.000000 32 H 8.496066 0.000000 33 H 8.917307 4.431099 0.000000 34 H 10.264431 4.223524 7.080677 0.000000 35 H 10.765017 3.749690 3.950521 4.071276 0.000000 36 H 3.052519 10.272268 9.336564 12.210358 11.912040 37 H 5.992661 9.668805 7.611864 10.668798 9.789606 38 H 4.075775 5.119765 4.930417 7.819023 7.185696 39 H 6.591739 7.417370 4.377180 9.656445 7.647148 40 H 5.302665 7.306992 5.075565 9.970830 8.377485 41 H 2.725951 8.271238 7.838992 9.452988 9.607280 42 H 5.569612 7.267676 5.312570 8.589557 7.491724 43 H 3.491056 8.577540 7.228902 10.907829 10.092084 44 H 5.496844 9.344281 7.002345 11.247844 9.942865 45 H 5.454891 4.240944 5.196137 7.829412 7.203992 46 H 1.082480 9.386182 9.668440 10.863765 11.465266 36 37 38 39 40 36 H 0.000000 37 H 4.585533 0.000000 38 H 5.217494 5.710247 0.000000 39 H 5.746804 3.887955 3.966483 0.000000 40 H 4.580101 4.390789 2.951667 1.778889 0.000000 41 H 3.097934 3.494937 3.929217 5.042006 4.420103 42 H 5.176151 2.448909 3.784241 2.415599 3.071890 43 H 2.211388 4.064351 3.498151 3.757819 2.390706 44 H 3.634007 2.331060 4.821473 2.720479 2.628229 45 H 7.013449 8.044742 2.361077 5.715312 4.632448 46 H 2.781739 5.810937 4.957423 7.032529 5.864551 41 42 43 44 45 41 H 0.000000 42 H 3.337533 0.000000 43 H 3.051277 3.748586 0.000000 44 H 3.815038 2.809735 2.435221 0.000000 45 H 6.110524 6.025347 5.368483 6.933229 0.000000 46 H 2.629409 5.812478 3.830500 5.570739 6.500793 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.112288 0.139848 -0.509410 2 15 0 1.121553 -1.889554 -1.074342 3 15 0 5.182116 0.777853 1.205296 4 8 0 1.634199 -0.454176 -0.397241 5 8 0 3.651482 0.170395 1.023349 6 8 0 -0.370912 -1.435004 -1.421971 7 8 0 2.835739 1.654857 -0.890700 8 8 0 1.826384 -1.900580 -2.505505 9 8 0 6.118221 -0.422522 0.760039 10 8 0 5.365644 0.806141 2.781522 11 8 0 -5.514767 -1.859262 0.782389 12 8 0 -3.606110 -3.597438 1.573363 13 8 0 -1.990092 -1.095148 0.743088 14 8 0 4.028765 -0.666798 -1.370921 15 8 0 1.272925 -3.058457 -0.192383 16 8 0 5.270042 2.078468 0.490618 17 8 0 -3.650611 4.954973 -0.702099 18 7 0 -3.528707 0.649388 0.925089 19 7 0 -1.760228 1.344572 -0.686333 20 7 0 -1.914898 3.609172 -1.407345 21 7 0 -4.637952 2.611680 1.001385 22 6 0 -1.480917 -2.358127 -1.269014 23 6 0 -3.313209 -0.770212 1.139643 24 6 0 -1.957333 -2.427573 0.182316 25 6 0 -4.212593 -1.690119 0.287832 26 6 0 -3.392470 -2.986974 0.314629 27 6 0 -2.883005 1.518831 0.079468 28 6 0 -3.106417 3.866703 -0.657426 29 6 0 -3.568454 2.720396 0.131554 30 6 0 -1.337425 2.458094 -1.380094 31 6 0 -4.587473 1.388411 1.454352 32 1 0 3.609001 2.209002 -0.625933 33 1 0 2.795793 -1.752678 -2.436574 34 1 0 5.539556 1.709332 3.097162 35 1 0 5.841862 -0.761374 -0.124563 36 1 0 -6.049717 -1.108091 0.481114 37 1 0 -3.074895 -4.407958 1.616202 38 1 0 -1.214156 0.491865 -0.650138 39 1 0 -1.195189 -3.354192 -1.619919 40 1 0 -2.250518 -1.956592 -1.932070 41 1 0 -3.476712 -0.986000 2.202142 42 1 0 -1.246437 -3.015154 0.771220 43 1 0 -4.216932 -1.300366 -0.741247 44 1 0 -3.661121 -3.660243 -0.512437 45 1 0 -0.420305 2.298958 -1.945861 46 1 0 -5.258598 0.947440 2.180230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1727399 0.0718728 0.0587742 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4131.7679134235 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50563703 A.U. after 11 cycles Convg = 0.9889D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003566021 RMS 0.000515566 Step number 55 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.87D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.01622 0.00295 0.00384 0.00490 0.00635 Eigenvalues --- 0.01001 0.01065 0.01204 0.01301 0.01394 Eigenvalues --- 0.01485 0.01981 0.02095 0.02195 0.02307 Eigenvalues --- 0.02392 0.02455 0.02718 0.02824 0.02865 Eigenvalues --- 0.03183 0.03314 0.03632 0.04340 0.04432 Eigenvalues --- 0.04510 0.04916 0.05354 0.05359 0.05450 Eigenvalues --- 0.05600 0.05645 0.05755 0.05934 0.06138 Eigenvalues --- 0.06542 0.06845 0.07485 0.07634 0.08063 Eigenvalues --- 0.08983 0.09752 0.11983 0.12561 0.13035 Eigenvalues --- 0.13698 0.14008 0.14287 0.15123 0.15337 Eigenvalues --- 0.15402 0.15690 0.15842 0.15974 0.16012 Eigenvalues --- 0.16051 0.16075 0.16178 0.16350 0.16605 Eigenvalues --- 0.16812 0.17329 0.17435 0.18017 0.18657 Eigenvalues --- 0.20011 0.20380 0.21166 0.21378 0.22010 Eigenvalues --- 0.22539 0.22956 0.23793 0.24362 0.24889 Eigenvalues --- 0.24907 0.24996 0.25172 0.25450 0.25667 Eigenvalues --- 0.26682 0.27339 0.27666 0.28870 0.30310 Eigenvalues --- 0.32411 0.33917 0.34084 0.34206 0.34268 Eigenvalues --- 0.34301 0.34407 0.35791 0.37949 0.39297 Eigenvalues --- 0.40105 0.40493 0.41681 0.42659 0.44221 Eigenvalues --- 0.45594 0.47116 0.49472 0.51013 0.51123 Eigenvalues --- 0.51498 0.51944 0.54676 0.55100 0.56373 Eigenvalues --- 0.57308 0.58959 0.59892 0.61367 0.64075 Eigenvalues --- 0.66734 0.68780 0.75126 0.76317 0.77333 Eigenvalues --- 0.79763 0.82589 0.93358 0.93874 0.95174 Eigenvalues --- 0.95456 0.98887 0.99685 1.00143 1.01213 Eigenvalues --- 1.02491 1.232291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.016215 Eigenvector: 1 R1 -0.01066 R2 -0.04554 R3 0.03448 R4 0.00224 R5 0.04428 R6 -0.00035 R7 -0.01253 R8 -0.00088 R9 0.01482 R10 -0.02176 R11 -0.00206 R12 -0.00411 R13 -0.00585 R14 -0.03103 R15 -0.00310 R16 0.01053 R17 -0.00053 R18 0.00346 R19 -0.00163 R20 0.00791 R21 0.00048 R22 0.00760 R23 -0.01108 R24 -0.00076 R25 -0.01154 R26 0.00340 R27 -0.00381 R28 0.00143 R29 -0.01382 R30 -0.00167 R31 0.00708 R32 0.00471 R33 0.00109 R34 0.00141 R35 -0.00728 R36 -0.00188 R37 -0.00025 R38 -0.00327 R39 0.00003 R40 0.00504 R41 0.00517 R42 0.00487 R43 -0.00338 R44 -0.00109 R45 -0.00344 R46 0.00256 R47 -0.00037 R48 -0.00089 A1 0.03935 A2 -0.03645 A3 -0.02703 A4 -0.00495 A5 0.04602 A6 -0.01350 A7 -0.03314 A8 -0.00593 A9 0.01731 A10 0.02361 A11 0.00350 A12 -0.00990 A13 0.03085 A14 -0.02006 A15 -0.01761 A16 -0.01673 A17 0.01748 A18 0.00448 A19 -0.06735 A20 0.05401 A21 -0.01495 A22 -0.02312 A23 -0.00449 A24 0.00892 A25 -0.00482 A26 -0.00142 A27 0.00220 A28 -0.00226 A29 -0.00714 A30 0.01001 A31 -0.00040 A32 0.00552 A33 -0.01519 A34 0.00401 A35 -0.00564 A36 0.00034 A37 -0.02671 A38 0.01609 A39 0.01212 A40 -0.01789 A41 0.01228 A42 0.00688 A43 -0.01339 A44 -0.01212 A45 -0.00006 A46 0.02307 A47 0.01160 A48 -0.01000 A49 0.00075 A50 0.00374 A51 0.00313 A52 -0.02138 A53 0.01280 A54 0.00165 A55 -0.00713 A56 -0.00217 A57 0.00143 A58 -0.00488 A59 0.00389 A60 0.00932 A61 0.00197 A62 -0.01070 A63 -0.00453 A64 -0.00048 A65 0.00462 A66 0.00910 A67 0.00091 A68 0.00083 A69 -0.00189 A70 -0.00138 A71 -0.00063 A72 0.00200 A73 -0.00082 A74 0.00202 A75 -0.00173 A76 0.00081 A77 0.00514 A78 -0.00595 A79 0.00003 A80 0.00239 A81 -0.00220 D1 0.25471 D2 0.26016 D3 0.32254 D4 -0.14082 D5 -0.16801 D6 -0.15770 D7 0.21283 D8 0.18501 D9 0.13687 D10 -0.30333 D11 -0.28922 D12 -0.29463 D13 -0.03918 D14 -0.02875 D15 -0.03900 D16 -0.06807 D17 -0.09816 D18 -0.07903 D19 -0.00792 D20 0.00694 D21 0.02225 D22 0.15365 D23 0.13633 D24 0.14073 D25 0.02287 D26 0.00129 D27 -0.01098 D28 0.00893 D29 0.03888 D30 0.01698 D31 0.05880 D32 0.04623 D33 0.05793 D34 0.00390 D35 0.00929 D36 0.00803 D37 -0.07928 D38 -0.06604 D39 -0.08500 D40 0.04172 D41 0.06474 D42 0.05926 D43 -0.01285 D44 -0.00254 D45 -0.01393 D46 0.01348 D47 0.02379 D48 0.01240 D49 0.01362 D50 0.02061 D51 -0.00947 D52 -0.00249 D53 -0.01783 D54 -0.02948 D55 0.00234 D56 -0.00931 D57 0.04663 D58 0.03875 D59 -0.00046 D60 -0.00834 D61 -0.03356 D62 -0.01865 D63 0.01525 D64 0.03016 D65 -0.00916 D66 0.00104 D67 0.01405 D68 -0.00168 D69 -0.00052 D70 0.03876 D71 -0.00115 D72 0.01134 D73 -0.11266 D74 -0.12081 D75 -0.12435 D76 -0.12313 D77 -0.13128 D78 -0.13482 D79 -0.11852 D80 -0.12667 D81 -0.13021 D82 0.02976 D83 0.03911 D84 0.02958 D85 0.01793 D86 0.02729 D87 0.01776 D88 0.04147 D89 0.05082 D90 0.04129 D91 -0.02504 D92 -0.03677 D93 -0.02426 D94 -0.01607 D95 -0.02780 D96 -0.01529 D97 -0.01827 D98 -0.03000 D99 -0.01749 D100 0.00883 D101 0.01089 D102 0.00164 D103 -0.00375 D104 -0.00168 D105 -0.01094 D106 0.00162 D107 0.00368 D108 -0.00557 D109 0.00195 D110 -0.03277 D111 0.00821 D112 -0.02651 D113 -0.02673 D114 0.01600 D115 -0.03746 D116 0.00527 Cosine: -0.298 < 0.490 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.55798 -0.41653 0.03702 -1.12452 0.73140 DIIS coeff's: 0.11032 0.10433 Cosine: 0.838 > 0.560 Length: 1.307 GDIIS step was calculated using 7 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.08651511 RMS(Int)= 0.00105130 Iteration 2 RMS(Cart)= 0.00322812 RMS(Int)= 0.00003981 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00003975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003975 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01776 -0.00076 -0.00156 -0.00103 -0.00259 3.01517 R2 3.07103 0.00015 0.00149 0.00212 0.00361 3.07465 R3 2.99813 -0.00120 -0.00045 -0.00248 -0.00293 2.99520 R4 2.82374 -0.00005 0.00026 0.00005 0.00031 2.82405 R5 3.15170 -0.00070 -0.00334 -0.00107 -0.00441 3.14729 R6 3.02056 0.00105 -0.00015 0.00326 0.00311 3.02367 R7 3.01477 -0.00148 -0.00035 -0.00253 -0.00287 3.01190 R8 2.78188 0.00025 0.00006 0.00047 0.00052 2.78240 R9 3.13088 -0.00074 0.00261 0.00216 0.00476 3.13564 R10 2.99714 0.00192 -0.00070 -0.00024 -0.00093 2.99620 R11 2.99924 0.00077 0.00090 0.00104 0.00194 3.00117 R12 2.80934 -0.00042 0.00009 0.00020 0.00029 2.80963 R13 2.74347 -0.00140 -0.00059 0.00033 -0.00027 2.74320 R14 1.86606 0.00149 0.00102 0.00328 0.00429 1.87036 R15 1.85769 0.00281 0.00044 0.00393 0.00438 1.86206 R16 1.86473 -0.00357 -0.00053 -0.00312 -0.00365 1.86107 R17 1.83764 0.00027 -0.00019 0.00063 0.00044 1.83807 R18 2.65158 -0.00027 -0.00069 -0.00018 -0.00087 2.65071 R19 1.83332 -0.00003 0.00002 -0.00014 -0.00013 1.83320 R20 2.67429 -0.00090 -0.00105 -0.00208 -0.00313 2.67116 R21 1.83310 -0.00008 0.00004 -0.00020 -0.00016 1.83294 R22 2.68147 -0.00015 -0.00016 -0.00085 -0.00101 2.68046 R23 2.73253 -0.00034 -0.00062 -0.00110 -0.00170 2.73083 R24 2.30087 0.00016 -0.00020 0.00011 -0.00009 2.30078 R25 2.74351 -0.00008 -0.00002 -0.00090 -0.00092 2.74259 R26 2.59652 0.00012 0.00073 0.00013 0.00086 2.59738 R27 2.63700 0.00030 0.00007 0.00035 0.00043 2.63743 R28 2.58930 -0.00018 -0.00008 -0.00045 -0.00056 2.58875 R29 2.60481 0.00055 -0.00024 0.00049 0.00022 2.60503 R30 1.91471 0.00053 0.00028 0.00071 0.00099 1.91570 R31 2.70463 -0.00001 0.00005 0.00054 0.00062 2.70526 R32 2.43415 -0.00019 -0.00039 0.00028 -0.00011 2.43404 R33 2.61319 0.00023 -0.00014 0.00082 0.00068 2.61387 R34 2.46688 -0.00021 -0.00019 -0.00017 -0.00035 2.46653 R35 2.88958 0.00059 0.00067 0.00246 0.00313 2.89272 R36 2.06743 0.00001 -0.00056 0.00008 -0.00048 2.06696 R37 2.06418 0.00001 -0.00028 0.00018 -0.00010 2.06408 R38 2.91576 0.00009 0.00064 0.00036 0.00098 2.91674 R39 2.07199 -0.00001 -0.00001 0.00015 0.00014 2.07213 R40 2.92148 0.00026 0.00092 -0.00065 0.00028 2.92176 R41 2.06787 0.00001 0.00001 -0.00050 -0.00049 2.06739 R42 2.90007 0.00028 0.00113 -0.00025 0.00087 2.90094 R43 2.07950 0.00011 0.00084 0.00008 0.00092 2.08042 R44 2.07827 0.00006 -0.00017 0.00064 0.00047 2.07874 R45 2.61596 -0.00002 -0.00001 -0.00079 -0.00081 2.61515 R46 2.77087 -0.00006 -0.00045 -0.00015 -0.00058 2.77029 R47 2.05844 0.00052 0.00068 0.00034 0.00102 2.05946 R48 2.04559 0.00005 -0.00025 0.00013 -0.00011 2.04548 A1 1.82125 -0.00036 0.00032 0.00155 0.00188 1.82313 A2 1.78314 0.00040 -0.00218 0.00107 -0.00112 1.78201 A3 1.99038 -0.00030 -0.00109 0.00142 0.00032 1.99070 A4 1.84061 0.00062 0.00268 0.00186 0.00456 1.84517 A5 1.92883 -0.00001 -0.00209 -0.00582 -0.00790 1.92093 A6 2.07583 -0.00030 0.00240 0.00055 0.00297 2.07881 A7 1.70172 0.00028 0.00174 0.00117 0.00292 1.70464 A8 1.80735 -0.00091 -0.00306 -0.00031 -0.00338 1.80397 A9 1.99165 0.00017 0.00046 -0.00003 0.00046 1.99211 A10 1.79198 0.00031 0.00221 -0.00318 -0.00097 1.79101 A11 2.03993 -0.00054 -0.00413 -0.00001 -0.00412 2.03581 A12 2.07892 0.00058 0.00268 0.00201 0.00468 2.08360 A13 1.81003 -0.00038 0.00283 -0.00234 0.00050 1.81053 A14 1.79510 0.00020 0.00322 0.00492 0.00811 1.80322 A15 1.89929 0.00035 -0.00034 0.00024 -0.00014 1.89915 A16 1.79676 -0.00079 -0.00364 -0.00528 -0.00893 1.78783 A17 2.08550 -0.00041 -0.00186 0.00009 -0.00175 2.08374 A18 2.04317 0.00097 0.00084 0.00262 0.00346 2.04663 A19 2.18478 -0.00256 -0.00094 0.00336 0.00242 2.18719 A20 2.00093 -0.00249 -0.01103 0.00012 -0.01091 1.99002 A21 2.10618 0.00031 -0.00148 0.00353 0.00205 2.10823 A22 1.91233 0.00017 -0.00151 0.00164 0.00013 1.91247 A23 1.95167 -0.00091 -0.00168 0.00114 -0.00054 1.95113 A24 1.92439 0.00044 0.00505 0.00171 0.00676 1.93114 A25 1.93863 0.00021 -0.00257 0.00106 -0.00151 1.93712 A26 1.88487 0.00011 0.00085 0.00032 0.00117 1.88604 A27 1.89341 0.00013 0.00079 0.00074 0.00152 1.89493 A28 1.91826 0.00028 0.00033 -0.00082 -0.00035 1.91791 A29 2.26521 -0.00011 -0.00016 -0.00113 -0.00126 2.26395 A30 2.18269 0.00014 -0.00010 0.00021 0.00015 2.18285 A31 1.82850 -0.00004 -0.00069 0.00021 -0.00048 1.82803 A32 2.01518 -0.00010 -0.00014 0.00044 0.00047 2.01565 A33 2.12786 0.00022 0.00083 -0.00010 0.00101 2.12886 A34 2.13238 -0.00014 -0.00175 -0.00070 -0.00213 2.13025 A35 2.12109 0.00013 0.00007 -0.00011 -0.00004 2.12105 A36 1.83592 0.00005 -0.00014 0.00040 0.00025 1.83617 A37 1.94668 0.00022 0.00151 0.00180 0.00333 1.95002 A38 1.92350 0.00008 0.00670 -0.00509 0.00168 1.92518 A39 1.81419 -0.00028 -0.00587 0.00089 -0.00500 1.80919 A40 1.92245 -0.00009 -0.00190 0.00201 0.00017 1.92262 A41 1.95338 0.00004 0.00064 -0.00076 -0.00013 1.95325 A42 1.90074 0.00002 -0.00125 0.00092 -0.00032 1.90043 A43 1.89760 -0.00011 0.00153 0.00052 0.00203 1.89963 A44 1.82628 -0.00007 -0.00055 -0.00053 -0.00102 1.82525 A45 1.94421 0.00018 0.00013 0.00018 0.00028 1.94449 A46 1.99859 0.00032 0.00094 0.00106 0.00199 2.00058 A47 1.88969 -0.00015 0.00012 -0.00089 -0.00076 1.88893 A48 1.90786 -0.00016 -0.00218 -0.00029 -0.00246 1.90540 A49 1.91059 0.00025 -0.00002 -0.00041 -0.00044 1.91016 A50 1.85376 -0.00007 0.00007 0.00058 0.00070 1.85446 A51 1.87632 -0.00010 0.00108 -0.00073 0.00033 1.87665 A52 1.96806 -0.00025 0.00100 0.00042 0.00139 1.96944 A53 1.91004 0.00002 -0.00236 -0.00179 -0.00414 1.90590 A54 1.94198 0.00015 0.00034 0.00192 0.00226 1.94424 A55 2.00230 0.00000 -0.00033 -0.00113 -0.00149 2.00081 A56 1.96917 0.00008 0.00049 0.00093 0.00141 1.97058 A57 1.94835 0.00003 0.00044 0.00096 0.00141 1.94976 A58 1.75450 -0.00003 -0.00001 -0.00133 -0.00129 1.75322 A59 1.88326 -0.00003 0.00038 0.00082 0.00119 1.88445 A60 1.89414 -0.00007 -0.00108 -0.00045 -0.00154 1.89260 A61 1.95234 0.00010 0.00167 -0.00003 0.00164 1.95398 A62 1.87484 0.00003 0.00111 0.00029 0.00139 1.87624 A63 1.94759 -0.00002 0.00038 0.00115 0.00153 1.94912 A64 1.76076 -0.00011 -0.00145 -0.00039 -0.00179 1.75896 A65 1.96483 -0.00005 -0.00160 -0.00055 -0.00216 1.96267 A66 1.95374 0.00004 -0.00016 -0.00061 -0.00079 1.95296 A67 2.27650 -0.00013 -0.00011 -0.00053 -0.00058 2.27592 A68 1.86857 -0.00000 0.00021 0.00024 0.00045 1.86902 A69 2.13787 0.00013 -0.00014 0.00026 0.00007 2.13793 A70 2.11028 -0.00004 -0.00027 -0.00001 -0.00029 2.11000 A71 2.18666 0.00006 0.00050 -0.00024 0.00025 2.18691 A72 1.98624 -0.00002 -0.00023 0.00025 0.00003 1.98627 A73 1.91600 -0.00000 0.00002 -0.00030 -0.00027 1.91573 A74 2.27003 0.00001 -0.00035 0.00042 0.00012 2.27015 A75 2.09705 -0.00001 0.00027 -0.00011 0.00019 2.09724 A76 2.20811 -0.00014 0.00019 -0.00065 -0.00052 2.20759 A77 1.98412 0.00000 -0.00032 -0.00000 -0.00030 1.98382 A78 2.09096 0.00013 0.00013 0.00066 0.00081 2.09177 A79 1.97578 -0.00000 0.00061 -0.00056 0.00004 1.97582 A80 2.10481 -0.00013 -0.00122 -0.00015 -0.00137 2.10344 A81 2.20240 0.00013 0.00062 0.00077 0.00140 2.20380 D1 -2.04032 0.00070 -0.00989 0.00401 -0.00588 -2.04620 D2 2.32876 0.00001 -0.01214 0.00112 -0.01102 2.31774 D3 0.06588 0.00028 -0.01284 -0.00132 -0.01416 0.05172 D4 -3.12465 -0.00011 -0.02148 0.01122 -0.01026 -3.13490 D5 -1.25288 0.00042 -0.02283 0.01363 -0.00917 -1.26204 D6 1.01173 0.00048 -0.01921 0.01176 -0.00747 1.00425 D7 2.72989 0.00010 0.01868 -0.00650 0.01216 2.74206 D8 0.83054 0.00014 0.01823 -0.00918 0.00906 0.83960 D9 -1.34475 -0.00016 0.01699 -0.00333 0.01365 -1.33110 D10 -2.53970 0.00008 0.00200 0.01056 0.01256 -2.52714 D11 -0.70655 0.00031 0.00420 0.00750 0.01169 -0.69486 D12 1.58005 0.00046 0.00556 0.00985 0.01541 1.59546 D13 -2.48014 0.00019 0.02881 0.05072 0.07956 -2.40059 D14 1.95689 0.00100 0.03112 0.05136 0.08249 2.03938 D15 -0.35225 0.00034 0.02871 0.05148 0.08015 -0.27210 D16 0.91800 -0.00026 0.01882 -0.01629 0.00253 0.92053 D17 2.68185 -0.00012 0.02044 -0.01605 0.00442 2.68627 D18 -1.31551 -0.00012 0.01894 -0.01746 0.00146 -1.31405 D19 -1.36321 0.00029 0.02984 -0.00106 0.02883 -1.33438 D20 3.05266 0.00119 0.03191 0.00376 0.03566 3.08832 D21 0.87437 -0.00025 0.02926 -0.00227 0.02695 0.90132 D22 0.90196 -0.00016 -0.01558 -0.04986 -0.06543 0.83654 D23 2.76803 -0.00032 -0.01247 -0.04701 -0.05945 2.70858 D24 -1.21503 -0.00005 -0.01617 -0.04834 -0.06455 -1.27957 D25 -2.10274 0.00017 0.04723 0.03699 0.08417 -2.01857 D26 2.30303 0.00076 0.04429 0.03961 0.08394 2.38697 D27 -0.02195 0.00128 0.04952 0.04224 0.09177 0.06982 D28 1.42566 -0.00023 -0.04990 -0.01641 -0.06634 1.35932 D29 -0.71541 -0.00033 -0.05345 -0.01663 -0.07007 -0.78548 D30 -2.74976 -0.00023 -0.05198 -0.01583 -0.06780 -2.81756 D31 1.45714 -0.00007 0.00276 0.01232 0.01507 1.47221 D32 -2.83062 -0.00005 0.00288 0.01050 0.01339 -2.81723 D33 -0.69204 -0.00006 0.00215 0.01132 0.01348 -0.67856 D34 -1.19836 -0.00008 0.00555 -0.00123 0.00434 -1.19402 D35 -3.11514 -0.00002 0.00585 -0.00091 0.00492 -3.11022 D36 1.02047 -0.00008 0.00505 -0.00106 0.00399 1.02446 D37 -2.54722 -0.00020 -0.00038 -0.00612 -0.00650 -2.55372 D38 -0.40447 0.00008 0.00126 -0.00490 -0.00367 -0.40813 D39 1.65498 -0.00006 -0.00158 -0.00545 -0.00704 1.64795 D40 2.07966 -0.00032 -0.00126 0.00432 0.00307 2.08273 D41 -0.04990 -0.00012 -0.00249 0.00370 0.00123 -0.04867 D42 -2.13026 -0.00021 -0.00348 0.00152 -0.00194 -2.13220 D43 0.39857 0.00008 0.01119 0.01464 0.02586 0.42443 D44 -1.63654 0.00005 0.01025 0.01431 0.02455 -1.61200 D45 2.51334 0.00014 0.01230 0.01463 0.02694 2.54029 D46 -2.88752 0.00003 0.00278 0.00719 0.00998 -2.87754 D47 1.36055 -0.00000 0.00185 0.00685 0.00867 1.36922 D48 -0.77274 0.00009 0.00390 0.00718 0.01107 -0.76168 D49 -0.14882 -0.00005 -0.00550 -0.00898 -0.01451 -0.16333 D50 3.01702 0.00002 -0.00432 -0.00764 -0.01197 3.00505 D51 3.11497 -0.00002 0.00156 -0.00270 -0.00115 3.11382 D52 -0.00238 0.00005 0.00274 -0.00136 0.00139 -0.00098 D53 -3.02209 -0.00002 0.00381 0.00799 0.01174 -3.01035 D54 0.13913 -0.00001 0.00302 0.00486 0.00785 0.14697 D55 0.00483 -0.00006 -0.00291 0.00197 -0.00094 0.00389 D56 -3.11714 -0.00006 -0.00370 -0.00115 -0.00483 -3.12198 D57 -3.08823 0.00002 -0.00254 -0.00229 -0.00480 -3.09303 D58 0.02588 -0.00005 -0.00388 -0.00382 -0.00768 0.01820 D59 -0.07757 -0.00008 -0.00489 -0.00532 -0.01035 -0.08792 D60 3.03653 -0.00015 -0.00623 -0.00685 -0.01322 3.02331 D61 -0.04216 0.00004 0.00312 0.00123 0.00435 -0.03781 D62 3.09956 0.00005 0.00648 0.00244 0.00895 3.10851 D63 -3.05244 0.00010 0.00556 0.00422 0.00964 -3.04280 D64 0.08928 0.00012 0.00892 0.00543 0.01424 0.10352 D65 -3.12844 -0.00007 -0.00241 -0.00218 -0.00458 -3.13303 D66 0.01378 0.00004 -0.00327 -0.00414 -0.00740 0.00639 D67 0.02181 -0.00003 0.00058 0.00291 0.00346 0.02527 D68 -3.11991 -0.00005 -0.00297 0.00163 -0.00140 -3.12132 D69 0.00339 -0.00002 0.00008 0.00076 0.00085 0.00424 D70 -3.12216 -0.00005 -0.00215 -0.00005 -0.00217 -3.12433 D71 -0.00509 0.00005 0.00177 -0.00169 0.00006 -0.00503 D72 3.11557 0.00004 0.00258 0.00162 0.00419 3.11976 D73 0.73584 -0.00010 -0.00288 -0.01131 -0.01420 0.72165 D74 2.79532 -0.00018 -0.00219 -0.01060 -0.01275 2.78257 D75 -1.31641 -0.00014 -0.00281 -0.00915 -0.01193 -1.32834 D76 2.87752 0.00009 0.00557 -0.01515 -0.00962 2.86790 D77 -1.34619 0.00002 0.00625 -0.01444 -0.00817 -1.35436 D78 0.82526 0.00005 0.00564 -0.01298 -0.00735 0.81791 D79 -1.28843 0.00008 0.00315 -0.01310 -0.00999 -1.29841 D80 0.77105 0.00000 0.00383 -0.01239 -0.00854 0.76251 D81 2.94251 0.00004 0.00322 -0.01093 -0.00772 2.93478 D82 2.80848 0.00002 0.00099 0.00368 0.00468 2.81316 D83 0.69092 -0.00007 0.00056 0.00399 0.00456 0.69547 D84 -1.29101 0.00004 0.00163 0.00478 0.00641 -1.28460 D85 -1.39898 0.00002 0.00304 0.00455 0.00759 -1.39139 D86 2.76664 -0.00007 0.00261 0.00486 0.00747 2.77411 D87 0.78471 0.00003 0.00367 0.00564 0.00932 0.79403 D88 0.72440 -0.00007 0.00224 0.00390 0.00613 0.73053 D89 -1.39316 -0.00016 0.00181 0.00421 0.00601 -1.38715 D90 2.90810 -0.00005 0.00287 0.00500 0.00786 2.91595 D91 -1.50923 0.00006 0.00131 -0.00097 0.00034 -1.50889 D92 0.47923 0.00008 0.00247 -0.00086 0.00163 0.48087 D93 2.56444 0.00004 0.00074 -0.00206 -0.00132 2.56313 D94 2.68140 -0.00006 0.00071 -0.00109 -0.00038 2.68102 D95 -1.61332 -0.00004 0.00187 -0.00098 0.00091 -1.61241 D96 0.47189 -0.00008 0.00014 -0.00218 -0.00204 0.46985 D97 0.52757 -0.00002 0.00282 -0.00051 0.00232 0.52989 D98 2.51604 -0.00000 0.00397 -0.00039 0.00361 2.51964 D99 -1.68194 -0.00004 0.00225 -0.00159 0.00066 -1.68128 D100 -0.78557 0.00004 0.00010 0.00016 0.00026 -0.78532 D101 -2.83181 -0.00003 -0.00153 0.00026 -0.00129 -2.83310 D102 1.35821 0.00006 0.00122 0.00140 0.00262 1.36083 D103 1.35535 0.00007 -0.00007 -0.00155 -0.00162 1.35372 D104 -0.69089 -0.00000 -0.00169 -0.00146 -0.00317 -0.69406 D105 -2.78406 0.00009 0.00106 -0.00031 0.00074 -2.78332 D106 -2.95422 0.00000 -0.00002 -0.00139 -0.00140 -2.95562 D107 1.28273 -0.00007 -0.00165 -0.00129 -0.00294 1.27979 D108 -0.81043 0.00003 0.00111 -0.00015 0.00096 -0.80947 D109 -0.00052 -0.00002 -0.00185 0.00043 -0.00144 -0.00196 D110 3.12687 0.00001 0.00013 0.00115 0.00123 3.12811 D111 -3.12023 0.00005 -0.00079 0.00166 0.00087 -3.11936 D112 0.00716 0.00007 0.00119 0.00238 0.00354 0.01070 D113 -0.04380 0.00008 0.00392 0.00041 0.00432 -0.03948 D114 3.11525 0.00005 0.00149 -0.00047 0.00103 3.11628 D115 3.09712 -0.00003 0.00482 0.00247 0.00727 3.10440 D116 -0.02701 -0.00006 0.00239 0.00160 0.00399 -0.02302 Item Value Threshold Converged? Maximum Force 0.003566 0.002500 NO RMS Force 0.000516 0.001667 YES Maximum Displacement 0.360251 0.010000 NO RMS Displacement 0.088200 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.896905 0.000000 3 P 2.756524 5.363615 0.000000 4 O 1.595562 1.665473 4.081897 0.000000 5 O 1.627032 3.882996 1.659310 2.547412 0.000000 6 O 3.928253 1.600056 6.530456 2.458702 4.980783 7 O 1.584990 3.932716 3.268461 2.473541 2.560638 8 O 3.120392 1.593827 5.653809 2.557498 4.473691 9 O 3.284523 5.498685 1.585522 4.610679 2.552753 10 O 4.050449 6.345891 1.588152 5.079462 2.547450 11 O 8.814930 6.854610 10.844684 7.262203 9.214529 12 O 7.858797 5.653675 9.681542 6.323989 8.052478 13 O 5.250442 3.624776 7.263122 3.720683 5.622769 14 O 1.494423 3.168394 3.147772 2.592926 2.559027 15 O 3.709823 1.472384 5.663125 2.635799 4.203684 16 O 3.072349 5.953472 1.486793 4.522355 2.560280 17 O 8.150580 8.304959 9.756080 7.471296 8.730126 18 N 6.625530 5.597071 8.484816 5.292004 6.974921 19 N 4.898833 4.302302 7.091203 3.761347 5.679020 20 N 6.068760 6.253581 7.960348 5.429047 6.885827 21 N 8.071986 7.534794 9.725821 6.972339 8.399079 22 C 5.264825 2.654351 7.742732 3.728012 6.136424 23 C 6.529387 5.019554 8.432151 5.047870 6.828469 24 C 5.642336 3.337946 7.795509 4.058198 6.138437 25 C 7.469928 5.471879 9.600005 5.904275 7.958656 26 C 7.178366 4.828648 9.293742 5.590026 7.635668 27 C 6.014030 5.326342 7.982809 4.825585 6.556168 28 C 7.101186 7.106526 8.854093 6.321905 7.723394 29 C 7.013275 6.628772 8.806866 5.990816 7.508352 30 C 5.002471 4.969443 7.125704 4.224371 5.921574 31 C 7.836711 6.984396 9.520365 6.589081 8.086324 32 H 2.131444 4.810463 2.813018 3.324406 2.632406 33 H 2.709253 2.162698 5.007810 2.676603 4.038930 34 H 4.606066 7.040959 2.138903 5.651685 3.174622 35 H 2.853611 4.882342 2.141248 4.171851 2.621183 36 H 9.160076 7.339907 11.225644 7.641058 9.619587 37 H 7.881452 5.566062 9.641122 6.389581 8.038217 38 H 4.229109 3.312339 6.559617 2.920442 5.055753 39 H 5.675694 2.823448 8.119658 4.236596 6.559296 40 H 5.917941 3.489394 8.493836 4.416948 6.907982 41 H 7.028221 5.649417 8.658261 5.605890 7.088062 42 H 5.451909 3.171304 7.385830 3.952864 5.754875 43 H 7.369048 5.349504 9.688220 5.824388 8.064564 44 H 7.715340 5.130323 9.967568 6.133383 8.316943 45 H 4.353591 4.526705 6.596624 3.769994 5.477935 46 H 8.611457 7.632038 10.193341 7.323055 8.744294 6 7 8 9 10 6 O 0.000000 7 O 4.472179 0.000000 8 O 2.492906 4.016384 0.000000 9 O 6.899805 4.197505 5.541101 0.000000 10 O 7.482302 4.567557 6.899678 2.473975 0.000000 11 O 5.605251 9.050013 8.056650 11.569124 11.201765 12 O 4.914770 8.546843 7.016765 10.143732 9.921617 13 O 2.723005 5.635108 5.031429 7.978320 7.727922 14 O 4.467006 2.655166 2.760919 2.937860 4.577343 15 O 2.615538 5.013538 2.647811 5.599637 6.381283 16 O 6.917066 2.839410 6.047622 2.652952 2.626033 17 O 7.216390 7.087430 8.902543 11.045120 10.369941 18 N 4.449191 6.479361 6.804734 9.493901 8.882258 19 N 3.188144 4.458162 5.111257 8.065382 7.867486 20 N 5.270261 5.023869 6.690008 9.109862 8.801688 21 N 6.358377 7.529263 8.577108 10.932628 10.082083 22 C 1.451639 5.874228 3.601289 8.069044 8.547871 23 C 3.952871 6.729519 6.366683 9.259985 8.787530 24 C 2.468949 6.294789 4.673999 8.249179 8.332704 25 C 4.205979 7.744550 6.665320 10.282235 10.060185 26 C 3.816620 7.756787 6.059012 9.765161 9.747798 27 C 4.154633 5.603142 6.315903 9.045342 8.555894 28 C 6.011737 6.154781 7.754383 10.082802 9.508434 29 C 5.465815 6.356284 7.523225 9.991329 9.333561 30 C 4.005280 4.157607 5.440467 8.162561 8.035546 31 C 5.830870 7.550327 8.176642 10.633202 9.806708 32 H 5.446195 0.989750 4.839889 3.872313 4.115680 33 H 3.342663 3.729944 0.985362 4.736998 6.326017 34 H 8.064358 4.823368 7.598218 3.234173 0.972665 35 H 6.320917 3.902407 4.725977 0.984838 3.320220 36 H 5.986877 9.234605 8.468154 12.030983 11.622128 37 H 5.044562 8.730431 6.900276 9.961931 9.864677 38 H 2.234444 4.086475 4.229831 7.401297 7.369821 39 H 2.098947 6.474581 3.544490 8.240633 8.944705 40 H 2.012248 6.294439 4.176493 8.896087 9.360301 41 H 4.791234 7.308691 7.104261 9.507736 8.818621 42 H 2.848115 6.339315 4.616376 7.719812 7.817847 43 H 3.893682 7.518654 6.341599 10.362287 10.304601 44 H 4.073964 8.329688 6.157186 10.323645 10.519776 45 H 3.761323 3.441409 4.728327 7.527151 7.673723 46 H 6.519150 8.438736 8.913112 11.282922 10.357969 11 12 13 14 15 11 O 0.000000 12 O 2.702589 0.000000 13 O 3.605573 3.092585 0.000000 14 O 9.769516 8.622359 6.272104 0.000000 15 O 6.915504 5.175091 3.854045 3.843059 0.000000 16 O 11.290978 10.444247 7.757110 3.542627 6.559308 17 O 7.196180 8.843774 6.443704 9.401024 9.377330 18 N 3.199215 4.294250 2.334075 7.854783 6.102895 19 N 5.129443 5.737719 2.845422 6.057624 5.333775 20 N 6.875151 7.975230 5.181371 7.217928 7.463404 21 N 4.552501 6.314489 4.564393 9.396134 8.213865 22 C 4.553410 3.760971 2.429868 5.769583 3.024297 23 C 2.480926 2.873718 1.418437 7.628190 5.229440 24 C 3.651608 2.454125 1.445093 6.373545 3.268360 25 C 1.402698 2.379000 2.344454 8.389284 5.627267 26 C 2.449558 1.413518 2.393623 7.909379 4.658439 27 C 4.323778 5.376067 2.846767 7.254199 6.136930 28 C 6.353353 7.800910 5.281258 8.348663 8.165963 29 C 5.001798 6.475702 4.178669 8.302122 7.493187 30 C 6.358482 7.106346 4.199608 6.118142 6.195090 31 C 3.444487 5.078598 3.663150 9.127948 7.468840 32 H 9.914434 9.390956 6.487144 2.997461 5.784303 33 H 8.904233 7.770253 5.715133 1.948878 3.013336 34 H 11.587250 10.468909 8.172521 5.253817 7.177343 35 H 11.270883 9.859860 7.693764 2.130927 5.069533 36 H 0.970086 3.658619 4.070577 10.165483 7.560674 37 H 3.629324 0.969951 3.591873 8.514002 4.864458 38 H 5.094831 5.237834 2.259798 5.315146 4.323792 39 H 5.170426 4.013409 3.363252 5.926783 2.872568 40 H 4.245594 4.099595 2.827452 6.453505 4.071307 41 H 2.631151 2.681881 2.085642 8.165290 5.633863 42 H 4.424858 2.563416 2.058454 6.095047 2.644835 43 H 2.078984 3.317232 2.681032 8.233677 5.749079 44 H 2.892759 2.087276 3.307616 8.290180 4.963578 45 H 7.090207 7.567167 4.615848 5.324739 5.879273 46 H 3.157200 4.867872 4.109923 9.894955 7.943949 16 17 18 19 20 16 O 0.000000 17 O 9.209862 0.000000 18 N 8.672728 4.604638 0.000000 19 N 7.019145 4.074958 2.491294 0.000000 20 N 7.442880 2.306851 4.099858 2.381381 0.000000 21 N 9.636484 3.060895 2.255474 3.568222 3.770449 22 C 8.244292 7.654453 4.255127 3.757729 5.982809 23 C 8.851196 6.022079 1.451318 3.195389 5.254161 24 C 8.424370 7.628352 3.535250 3.878995 6.244812 25 C 10.039673 6.730456 2.520989 4.006654 6.000850 26 C 9.919657 8.006076 3.691327 4.730703 6.966855 27 C 7.963795 3.606055 1.374475 1.369905 2.741633 28 C 8.420704 1.217521 3.610401 2.858643 1.431560 29 C 8.615869 2.386267 2.218576 2.414263 2.427463 30 C 6.768833 3.470609 3.659366 1.378523 1.288040 31 C 9.630756 4.271874 1.395670 3.546278 4.502058 32 H 2.015276 7.541267 7.239961 5.285030 5.600266 33 H 5.410419 9.383700 7.477683 5.708430 7.136987 34 H 2.651172 10.242928 9.101577 8.098301 8.810621 35 H 2.988374 10.885107 9.298783 7.741307 8.838703 36 H 11.556766 6.603991 3.110398 5.054762 6.518289 37 H 10.509450 9.657959 5.120887 6.334555 8.644178 38 H 6.651690 5.084438 2.805037 1.013746 3.282834 39 H 8.722773 8.718451 5.293704 4.822233 7.000847 40 H 8.849769 7.167544 4.087417 3.559843 5.595929 41 H 9.178014 6.618534 2.074670 4.095838 6.056153 42 H 8.186036 8.459458 4.320036 4.634042 7.013920 43 H 10.004380 6.269801 2.662671 3.586314 5.435896 44 H 10.586935 8.609383 4.547623 5.345494 7.513425 45 H 6.172322 4.363979 4.542261 2.072205 2.060120 46 H 10.404436 5.192453 2.157277 4.539523 5.580700 21 22 23 24 25 21 N 0.000000 22 C 6.318696 0.000000 23 C 3.633765 3.418901 0.000000 24 C 5.767975 1.530759 2.344112 0.000000 25 C 4.380734 3.214641 1.543472 2.373821 0.000000 26 C 5.776469 2.563423 2.366123 1.546127 1.535111 27 C 2.263376 4.341735 2.558267 4.057548 3.470683 28 C 2.583202 6.466343 4.975731 6.455689 5.731359 29 C 1.383203 5.672554 3.641131 5.396853 4.452423 30 C 4.073406 4.815421 4.545862 5.169179 5.296628 31 C 1.305233 5.585947 2.526218 4.807264 3.319707 32 H 8.149869 6.840050 7.546005 7.197738 8.634587 33 H 9.196737 4.509310 7.084769 5.455918 7.508249 34 H 10.105083 9.154491 9.141029 8.905375 10.483806 35 H 10.809326 7.515015 9.028982 7.852196 9.942761 36 H 4.012942 5.047065 2.841159 4.309584 1.937115 37 H 7.211476 3.883559 3.673402 2.687710 3.232628 38 H 4.352522 2.928498 3.035001 3.131843 3.816481 39 H 7.379397 1.093786 4.335515 2.166468 3.943593 40 H 5.948247 1.092266 3.465982 2.187291 2.975334 41 H 3.965087 4.231374 1.096525 2.905203 2.167084 42 H 6.574329 2.154431 3.072997 1.094014 3.285147 43 H 4.310788 2.976582 2.154731 2.684626 1.100910 44 H 6.527211 2.649909 3.346567 2.213522 2.196838 45 H 5.155986 4.813093 5.224677 5.407872 5.917279 46 H 2.132327 6.098524 2.795174 5.125382 3.422242 26 27 28 29 30 26 C 0.000000 27 C 4.538122 0.000000 28 C 6.922864 2.470412 0.000000 29 C 5.710507 1.383880 1.465976 0.000000 30 C 6.053373 2.324276 2.374189 2.707753 0.000000 31 C 4.679505 2.193883 3.577048 2.136325 4.443692 32 H 8.662697 6.356896 6.705438 6.999269 4.886617 33 H 6.895929 6.943401 8.262213 8.110837 5.922079 34 H 10.293597 8.725316 9.469320 9.375950 8.168227 35 H 9.382622 8.809433 9.885422 9.809510 7.828031 36 H 3.258361 4.120018 5.867220 4.561701 6.164677 37 H 1.952474 6.123735 8.577435 7.293908 7.689983 38 H 4.216685 2.091681 3.868564 3.334489 2.100320 39 H 2.957288 5.433896 7.535087 6.759145 5.813479 40 H 2.722728 4.073438 6.028906 5.290992 4.532633 41 H 2.746270 3.340832 5.649098 4.249136 5.418970 42 H 2.195808 4.874590 7.276297 6.224403 5.891434 43 H 2.153511 3.214369 5.271023 4.159502 4.747126 44 H 1.100020 5.265577 7.539621 6.409778 6.585359 45 H 6.460523 3.283138 3.367534 3.795967 1.089817 46 H 4.740773 3.222106 4.605473 3.193876 5.508067 31 32 33 34 35 31 C 0.000000 32 H 8.234036 0.000000 33 H 8.835973 4.415495 0.000000 34 H 9.924984 4.241119 7.044140 0.000000 35 H 10.503832 3.735440 3.865683 4.083622 0.000000 36 H 3.068510 10.088563 9.323420 11.949681 11.732096 37 H 5.986723 9.565303 7.616740 10.480532 9.661121 38 H 4.076431 4.990435 4.856318 7.709842 7.028623 39 H 6.601892 7.425814 4.451768 9.631180 7.622191 40 H 5.321858 7.278903 5.130578 9.909783 8.319706 41 H 2.721730 8.057880 7.761616 9.152177 9.369309 42 H 5.568158 7.186740 5.284028 8.458930 7.360833 43 H 3.507457 8.442732 7.231614 10.720358 9.949266 44 H 5.503029 9.270616 7.052056 11.110390 9.857518 45 H 5.455936 4.201109 5.129338 7.851926 7.116282 46 H 1.082420 9.113018 9.585911 10.486275 11.188801 36 37 38 39 40 36 H 0.000000 37 H 4.589143 0.000000 38 H 5.203745 5.716085 0.000000 39 H 5.749175 3.892844 3.965392 0.000000 40 H 4.575380 4.389157 2.949986 1.778440 0.000000 41 H 3.107959 3.485048 3.937447 5.040352 4.422877 42 H 5.179236 2.451041 3.795365 2.410908 3.070050 43 H 2.209829 4.064228 3.479771 3.759537 2.388066 44 H 3.630619 2.333500 4.816267 2.727730 2.622461 45 H 6.977628 8.045272 2.360012 5.702000 4.611369 46 H 2.816533 5.802023 4.957504 7.042252 5.883959 41 42 43 44 45 41 H 0.000000 42 H 3.334339 0.000000 43 H 3.052154 3.745403 0.000000 44 H 3.809913 2.809708 2.433521 0.000000 45 H 6.121087 6.036738 5.330279 6.910559 0.000000 46 H 2.620002 5.807040 3.854018 5.579668 6.501660 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.034402 0.128720 -0.498340 2 15 0 1.091969 -1.929732 -1.116228 3 15 0 5.071455 0.789245 1.237328 4 8 0 1.567938 -0.494791 -0.417514 5 8 0 3.547126 0.162425 1.045425 6 8 0 -0.398732 -1.495091 -1.502328 7 8 0 2.733668 1.636379 -0.883982 8 8 0 1.834647 -1.916874 -2.526387 9 8 0 6.024165 -0.385117 0.760779 10 8 0 5.276061 0.777876 2.812204 11 8 0 -5.460970 -1.770752 0.888614 12 8 0 -3.572217 -3.553633 1.635563 13 8 0 -1.921641 -1.103562 0.720780 14 8 0 3.986480 -0.660273 -1.337589 15 8 0 1.231001 -3.102742 -0.237233 16 8 0 5.137995 2.106672 0.551388 17 8 0 -3.521465 4.965582 -0.737775 18 7 0 -3.407731 0.681945 0.947518 19 7 0 -1.711255 1.314862 -0.763603 20 7 0 -1.860189 3.568458 -1.518651 21 7 0 -4.469075 2.669420 1.050731 22 6 0 -1.514350 -2.400103 -1.293508 23 6 0 -3.220291 -0.741230 1.161445 24 6 0 -1.943086 -2.441617 0.175398 25 6 0 -4.172338 -1.644569 0.349107 26 6 0 -3.386250 -2.963046 0.364872 27 6 0 -2.789029 1.524955 0.055484 28 6 0 -3.000431 3.865648 -0.705701 29 6 0 -3.443826 2.742133 0.125082 30 6 0 -1.305127 2.406282 -1.501293 31 6 0 -4.421624 1.452076 1.519193 32 1 0 3.495828 2.206484 -0.612511 33 1 0 2.802197 -1.757925 -2.428808 34 1 0 5.364314 1.682474 3.158599 35 1 0 5.719917 -0.750852 -0.101530 36 1 0 -5.989029 -1.015341 0.586001 37 1 0 -3.058088 -4.375282 1.672563 38 1 0 -1.175431 0.454746 -0.735767 39 1 0 -1.257563 -3.405352 -1.639775 40 1 0 -2.299163 -1.994600 -1.935911 41 1 0 -3.352470 -0.947755 2.230202 42 1 0 -1.224643 -3.040294 0.743107 43 1 0 -4.198801 -1.267300 -0.684803 44 1 0 -3.699313 -3.637024 -0.446170 45 1 0 -0.426543 2.215522 -2.117249 46 1 0 -5.065185 1.034231 2.282652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1701793 0.0743249 0.0606594 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4151.2055606117 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50600373 A.U. after 12 cycles Convg = 0.9122D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001489326 RMS 0.000350005 Step number 56 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 2.82D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.01848 0.00242 0.00381 0.00482 0.00637 Eigenvalues --- 0.00983 0.01041 0.01231 0.01305 0.01442 Eigenvalues --- 0.01486 0.01938 0.02081 0.02169 0.02301 Eigenvalues --- 0.02393 0.02451 0.02686 0.02747 0.02865 Eigenvalues --- 0.03104 0.03307 0.03668 0.04203 0.04358 Eigenvalues --- 0.04494 0.04983 0.05352 0.05419 0.05449 Eigenvalues --- 0.05597 0.05627 0.05770 0.05926 0.06124 Eigenvalues --- 0.06533 0.06830 0.07512 0.07676 0.08056 Eigenvalues --- 0.08965 0.09727 0.11983 0.12626 0.12982 Eigenvalues --- 0.13744 0.14034 0.14451 0.14997 0.15334 Eigenvalues --- 0.15486 0.15706 0.15829 0.15972 0.16014 Eigenvalues --- 0.16056 0.16076 0.16197 0.16477 0.16576 Eigenvalues --- 0.17203 0.17270 0.17421 0.18041 0.18596 Eigenvalues --- 0.20020 0.20496 0.21050 0.21897 0.22220 Eigenvalues --- 0.22530 0.23111 0.23776 0.24354 0.24770 Eigenvalues --- 0.24905 0.24989 0.25068 0.25434 0.25595 Eigenvalues --- 0.27074 0.27434 0.27770 0.29177 0.32079 Eigenvalues --- 0.32439 0.33916 0.34087 0.34220 0.34271 Eigenvalues --- 0.34333 0.34537 0.35834 0.37982 0.39299 Eigenvalues --- 0.40214 0.40720 0.41674 0.42715 0.44225 Eigenvalues --- 0.45607 0.47475 0.49273 0.50887 0.51142 Eigenvalues --- 0.51301 0.51509 0.54408 0.54882 0.56224 Eigenvalues --- 0.57152 0.58464 0.60088 0.61377 0.64245 Eigenvalues --- 0.66781 0.68731 0.73958 0.76397 0.77322 Eigenvalues --- 0.79853 0.82615 0.93310 0.93877 0.95133 Eigenvalues --- 0.95464 0.98992 0.99589 1.00042 1.01835 Eigenvalues --- 1.03582 1.225041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.018481 Eigenvector: 1 R1 -0.01392 R2 -0.03051 R3 0.02695 R4 -0.00076 R5 0.03241 R6 0.00593 R7 -0.01613 R8 -0.00023 R9 0.01318 R10 -0.01747 R11 0.00407 R12 -0.00284 R13 -0.01126 R14 -0.01971 R15 0.00866 R16 -0.00113 R17 0.00024 R18 0.00080 R19 -0.00169 R20 0.00066 R21 0.00008 R22 0.00451 R23 -0.01563 R24 -0.00100 R25 -0.01160 R26 0.00605 R27 -0.00265 R28 -0.00005 R29 -0.01305 R30 0.00110 R31 0.00820 R32 0.00418 R33 0.00230 R34 0.00036 R35 -0.00247 R36 -0.00339 R37 -0.00039 R38 -0.00056 R39 0.00049 R40 0.00657 R41 0.00546 R42 0.00808 R43 -0.00053 R44 -0.00060 R45 -0.00457 R46 0.00129 R47 0.00277 R48 -0.00099 A1 0.03757 A2 -0.04220 A3 -0.03168 A4 0.00287 A5 0.04086 A6 -0.00408 A7 -0.03426 A8 -0.01494 A9 0.02352 A10 0.03222 A11 -0.01083 A12 -0.00164 A13 0.04336 A14 -0.01468 A15 -0.00982 A16 -0.03600 A17 0.00348 A18 0.01517 A19 -0.07082 A20 0.05060 A21 -0.01685 A22 -0.02225 A23 -0.01014 A24 0.03630 A25 -0.00596 A26 0.00083 A27 0.00628 A28 0.00032 A29 -0.00745 A30 0.01105 A31 -0.00190 A32 0.00662 A33 -0.01117 A34 -0.00143 A35 -0.00564 A36 0.00075 A37 -0.03405 A38 0.03024 A39 0.00809 A40 -0.02431 A41 0.01791 A42 0.00573 A43 -0.00968 A44 -0.01383 A45 0.00030 A46 0.02499 A47 0.01230 A48 -0.01499 A49 0.00123 A50 0.00453 A51 0.00390 A52 -0.01809 A53 0.00383 A54 0.00554 A55 -0.00862 A56 -0.00102 A57 0.00342 A58 -0.00484 A59 0.00528 A60 0.00586 A61 0.00648 A62 -0.00713 A63 -0.00204 A64 -0.00470 A65 -0.00011 A66 0.00723 A67 0.00041 A68 0.00163 A69 -0.00227 A70 -0.00210 A71 0.00040 A72 0.00171 A73 -0.00120 A74 0.00164 A75 -0.00082 A76 -0.00009 A77 0.00355 A78 -0.00355 A79 0.00073 A80 -0.00148 A81 0.00099 D1 0.26620 D2 0.26587 D3 0.32379 D4 -0.11523 D5 -0.14648 D6 -0.12213 D7 0.23125 D8 0.20511 D9 0.15027 D10 -0.30068 D11 -0.27961 D12 -0.27710 D13 0.00180 D14 0.02014 D15 0.00212 D16 -0.06532 D17 -0.09666 D18 -0.08279 D19 -0.01888 D20 0.01084 D21 0.00671 D22 0.14771 D23 0.13356 D24 0.12338 D25 0.07971 D26 0.04917 D27 0.06524 D28 -0.01799 D29 0.01539 D30 -0.00935 D31 0.06518 D32 0.05246 D33 0.06200 D34 0.00160 D35 0.00790 D36 0.00501 D37 -0.07791 D38 -0.06145 D39 -0.08709 D40 0.03911 D41 0.05744 D42 0.04660 D43 0.00233 D44 0.01107 D45 0.00433 D46 0.01840 D47 0.02714 D48 0.02040 D49 0.00487 D50 0.01467 D51 -0.00981 D52 -0.00000 D53 -0.01278 D54 -0.02797 D55 -0.00078 D56 -0.01598 D57 0.03918 D58 0.02813 D59 -0.00897 D60 -0.02002 D61 -0.02647 D62 -0.00429 D63 0.02256 D64 0.04473 D65 -0.01347 D66 -0.00745 D67 0.01679 D68 -0.00661 D69 -0.00118 D70 0.03411 D71 0.00121 D72 0.01742 D73 -0.12436 D74 -0.12917 D75 -0.13198 D76 -0.12662 D77 -0.13144 D78 -0.13425 D79 -0.12414 D80 -0.12895 D81 -0.13176 D82 0.03039 D83 0.03903 D84 0.03285 D85 0.02303 D86 0.03167 D87 0.02549 D88 0.04498 D89 0.05361 D90 0.04743 D91 -0.02205 D92 -0.03018 D93 -0.02448 D94 -0.01605 D95 -0.02418 D96 -0.01848 D97 -0.01183 D98 -0.01996 D99 -0.01427 D100 0.01113 D101 0.00873 D102 0.00830 D103 -0.00262 D104 -0.00502 D105 -0.00545 D106 0.00310 D107 0.00070 D108 0.00027 D109 0.00073 D110 -0.03049 D111 0.00954 D112 -0.02168 D113 -0.02205 D114 0.01636 D115 -0.02838 D116 0.01004 DIIS coeff's: 1.16257 0.02630 -0.19343 0.01748 -0.38555 DIIS coeff's: 0.27787 -0.01568 0.11043 Cosine: 0.911 > 0.500 Length: 0.910 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04640487 RMS(Int)= 0.00034019 Iteration 2 RMS(Cart)= 0.00062702 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01517 0.00012 -0.00074 0.00136 0.00062 3.01580 R2 3.07465 -0.00076 0.00184 -0.00315 -0.00132 3.07333 R3 2.99520 -0.00053 -0.00052 0.00023 -0.00029 2.99491 R4 2.82405 0.00076 -0.00058 0.00046 -0.00012 2.82393 R5 3.14729 0.00147 -0.00195 0.00245 0.00049 3.14778 R6 3.02367 0.00027 0.00107 -0.00045 0.00062 3.02428 R7 3.01190 -0.00088 -0.00106 -0.00001 -0.00107 3.01082 R8 2.78240 -0.00004 0.00006 0.00012 0.00018 2.78259 R9 3.13564 -0.00051 -0.00038 0.00190 0.00152 3.13717 R10 2.99620 0.00140 0.00023 0.00054 0.00076 2.99697 R11 3.00117 0.00019 0.00095 0.00014 0.00109 3.00226 R12 2.80963 -0.00078 0.00011 -0.00098 -0.00087 2.80876 R13 2.74320 -0.00119 -0.00124 -0.00109 -0.00233 2.74087 R14 1.87036 -0.00027 0.00121 -0.00031 0.00090 1.87126 R15 1.86206 0.00097 0.00154 0.00126 0.00280 1.86486 R16 1.86107 -0.00127 -0.00201 -0.00170 -0.00371 1.85737 R17 1.83807 0.00023 -0.00003 0.00031 0.00028 1.83835 R18 2.65071 -0.00005 -0.00045 -0.00019 -0.00065 2.65007 R19 1.83320 -0.00008 -0.00004 -0.00014 -0.00018 1.83302 R20 2.67116 -0.00014 -0.00114 -0.00050 -0.00164 2.66952 R21 1.83294 -0.00003 -0.00004 -0.00005 -0.00009 1.83285 R22 2.68046 0.00038 -0.00025 0.00022 -0.00002 2.68044 R23 2.73083 0.00027 -0.00103 -0.00012 -0.00114 2.72969 R24 2.30078 0.00021 -0.00005 0.00010 0.00005 2.30083 R25 2.74259 -0.00015 -0.00025 -0.00065 -0.00091 2.74169 R26 2.59738 -0.00024 0.00061 -0.00034 0.00026 2.59764 R27 2.63743 0.00028 0.00009 0.00057 0.00066 2.63810 R28 2.58875 -0.00012 -0.00020 -0.00019 -0.00039 2.58835 R29 2.60503 0.00056 -0.00025 0.00109 0.00083 2.60586 R30 1.91570 0.00006 0.00035 0.00004 0.00039 1.91609 R31 2.70526 -0.00014 0.00017 -0.00022 -0.00005 2.70521 R32 2.43404 -0.00018 -0.00010 -0.00033 -0.00042 2.43362 R33 2.61387 0.00009 0.00010 0.00039 0.00049 2.61437 R34 2.46653 -0.00020 -0.00016 -0.00035 -0.00051 2.46603 R35 2.89272 0.00040 0.00094 0.00033 0.00127 2.89399 R36 2.06696 0.00012 -0.00027 0.00013 -0.00014 2.06681 R37 2.06408 0.00005 0.00003 0.00017 0.00021 2.06429 R38 2.91674 -0.00010 0.00043 -0.00060 -0.00017 2.91657 R39 2.07213 -0.00003 0.00005 0.00001 0.00006 2.07219 R40 2.92176 0.00025 0.00069 0.00082 0.00151 2.92327 R41 2.06739 0.00009 -0.00002 0.00039 0.00038 2.06776 R42 2.90094 0.00013 0.00093 0.00070 0.00162 2.90256 R43 2.08042 -0.00025 0.00046 -0.00051 -0.00005 2.08036 R44 2.07874 -0.00000 0.00000 0.00011 0.00011 2.07885 R45 2.61515 0.00019 -0.00016 0.00011 -0.00005 2.61511 R46 2.77029 0.00006 -0.00029 -0.00002 -0.00030 2.76999 R47 2.05946 0.00010 0.00057 0.00014 0.00071 2.06016 R48 2.04548 0.00006 -0.00012 0.00000 -0.00011 2.04536 A1 1.82313 -0.00037 -0.00080 -0.00223 -0.00303 1.82010 A2 1.78201 0.00092 -0.00171 0.00265 0.00094 1.78296 A3 1.99070 -0.00059 -0.00105 -0.00160 -0.00266 1.98804 A4 1.84517 -0.00039 0.00198 0.00010 0.00209 1.84726 A5 1.92093 0.00105 -0.00013 0.00427 0.00415 1.92507 A6 2.07881 -0.00064 0.00151 -0.00327 -0.00174 2.07707 A7 1.70464 0.00065 -0.00059 0.00252 0.00194 1.70658 A8 1.80397 -0.00021 -0.00175 0.00067 -0.00108 1.80288 A9 1.99211 -0.00043 0.00112 -0.00135 -0.00021 1.99190 A10 1.79101 -0.00054 0.00157 -0.00361 -0.00203 1.78897 A11 2.03581 0.00015 -0.00221 0.00053 -0.00167 2.03415 A12 2.08360 0.00040 0.00148 0.00135 0.00282 2.08642 A13 1.81053 -0.00007 0.00251 -0.00019 0.00232 1.81285 A14 1.80322 -0.00049 0.00090 -0.00192 -0.00103 1.80218 A15 1.89915 -0.00023 0.00141 -0.00092 0.00046 1.89961 A16 1.78783 0.00018 -0.00340 -0.00016 -0.00357 1.78426 A17 2.08374 0.00020 -0.00292 0.00063 -0.00227 2.08147 A18 2.04663 0.00029 0.00209 0.00199 0.00408 2.05070 A19 2.18719 -0.00149 -0.00210 -0.00432 -0.00642 2.18077 A20 1.99002 -0.00033 -0.00146 0.00273 0.00127 1.99129 A21 2.10823 0.00044 0.00080 0.00107 0.00187 2.11010 A22 1.91247 0.00020 -0.00002 0.00058 0.00056 1.91303 A23 1.95113 -0.00065 -0.00128 -0.00472 -0.00600 1.94513 A24 1.93114 -0.00056 0.00500 -0.00108 0.00392 1.93507 A25 1.93712 0.00049 -0.00063 0.00310 0.00247 1.93959 A26 1.88604 0.00001 0.00053 0.00001 0.00055 1.88659 A27 1.89493 -0.00002 0.00078 0.00005 0.00083 1.89576 A28 1.91791 0.00002 0.00034 0.00043 0.00081 1.91872 A29 2.26395 0.00004 -0.00014 -0.00090 -0.00102 2.26293 A30 2.18285 -0.00004 0.00012 0.00040 0.00055 2.18339 A31 1.82803 0.00000 -0.00042 0.00005 -0.00036 1.82766 A32 2.01565 -0.00028 0.00022 -0.00091 -0.00068 2.01497 A33 2.12886 0.00011 0.00065 -0.00030 0.00037 2.12923 A34 2.13025 0.00016 -0.00114 -0.00032 -0.00143 2.12882 A35 2.12105 0.00016 -0.00005 0.00065 0.00059 2.12164 A36 1.83617 -0.00007 -0.00001 -0.00002 -0.00004 1.83613 A37 1.95002 0.00121 -0.00011 0.00321 0.00311 1.95313 A38 1.92518 -0.00075 0.00378 -0.00361 0.00020 1.92538 A39 1.80919 -0.00021 -0.00188 0.00038 -0.00151 1.80768 A40 1.92262 -0.00006 -0.00097 -0.00102 -0.00198 1.92065 A41 1.95325 -0.00038 -0.00031 0.00021 -0.00010 1.95315 A42 1.90043 0.00015 -0.00052 0.00080 0.00030 1.90073 A43 1.89963 -0.00004 0.00085 -0.00081 0.00003 1.89967 A44 1.82525 0.00005 -0.00043 0.00038 -0.00003 1.82522 A45 1.94449 0.00008 0.00009 0.00196 0.00203 1.94652 A46 2.00058 0.00019 0.00143 0.00190 0.00332 2.00390 A47 1.88893 -0.00020 -0.00006 -0.00240 -0.00246 1.88647 A48 1.90540 -0.00006 -0.00187 -0.00079 -0.00266 1.90274 A49 1.91016 0.00054 0.00011 0.00255 0.00266 1.91282 A50 1.85446 -0.00018 0.00008 0.00014 0.00023 1.85469 A51 1.87665 -0.00009 0.00039 -0.00071 -0.00033 1.87632 A52 1.96944 -0.00055 -0.00030 -0.00345 -0.00376 1.96569 A53 1.90590 0.00024 -0.00103 0.00206 0.00103 1.90693 A54 1.94424 0.00005 0.00083 -0.00048 0.00034 1.94458 A55 2.00081 0.00001 -0.00044 -0.00041 -0.00086 1.99995 A56 1.97058 0.00001 0.00040 -0.00038 0.00002 1.97060 A57 1.94976 -0.00001 0.00041 -0.00002 0.00040 1.95016 A58 1.75322 0.00000 -0.00031 0.00073 0.00043 1.75365 A59 1.88445 -0.00004 0.00049 -0.00048 0.00001 1.88447 A60 1.89260 0.00002 -0.00064 0.00066 0.00001 1.89262 A61 1.95398 0.00002 0.00116 0.00006 0.00122 1.95520 A62 1.87624 -0.00022 0.00063 -0.00020 0.00043 1.87667 A63 1.94912 0.00000 0.00048 -0.00036 0.00011 1.94923 A64 1.75896 0.00017 -0.00106 0.00101 -0.00004 1.75892 A65 1.96267 -0.00008 -0.00116 -0.00017 -0.00133 1.96135 A66 1.95296 0.00011 -0.00012 -0.00022 -0.00035 1.95261 A67 2.27592 -0.00015 -0.00006 -0.00100 -0.00105 2.27487 A68 1.86902 -0.00003 0.00017 0.00001 0.00017 1.86920 A69 2.13793 0.00018 -0.00014 0.00098 0.00083 2.13876 A70 2.11000 0.00001 -0.00019 0.00001 -0.00018 2.10981 A71 2.18691 0.00005 0.00023 0.00023 0.00046 2.18737 A72 1.98627 -0.00006 -0.00004 -0.00023 -0.00027 1.98600 A73 1.91573 0.00004 -0.00004 -0.00001 -0.00005 1.91568 A74 2.27015 -0.00000 -0.00010 0.00041 0.00032 2.27047 A75 2.09724 -0.00004 0.00014 -0.00040 -0.00026 2.09698 A76 2.20759 0.00003 -0.00006 -0.00017 -0.00024 2.20735 A77 1.98382 -0.00000 -0.00008 -0.00020 -0.00027 1.98354 A78 2.09177 -0.00003 0.00014 0.00038 0.00052 2.09229 A79 1.97582 0.00007 0.00031 -0.00003 0.00027 1.97609 A80 2.10344 -0.00004 -0.00078 -0.00009 -0.00087 2.10257 A81 2.20380 -0.00003 0.00049 0.00013 0.00062 2.20442 D1 -2.04620 -0.00009 0.00236 -0.01785 -0.01549 -2.06169 D2 2.31774 0.00013 0.00107 -0.01818 -0.01711 2.30063 D3 0.05172 0.00063 0.00109 -0.01498 -0.01389 0.03783 D4 -3.13490 0.00013 0.00174 0.00125 0.00300 -3.13191 D5 -1.26204 0.00086 0.00026 0.00336 0.00364 -1.25840 D6 1.00425 0.00048 0.00358 0.00219 0.00575 1.01000 D7 2.74206 -0.00004 0.00869 0.00058 0.00926 2.75132 D8 0.83960 0.00014 0.00954 0.00198 0.01153 0.85113 D9 -1.33110 -0.00048 0.00688 -0.00152 0.00535 -1.32575 D10 -2.52714 0.00030 -0.00328 0.00508 0.00181 -2.52533 D11 -0.69486 -0.00013 -0.00214 0.00214 0.00000 -0.69485 D12 1.59546 -0.00008 -0.00082 0.00349 0.00267 1.59812 D13 -2.40059 0.00029 0.00858 0.02719 0.03579 -2.36480 D14 2.03938 0.00044 0.01027 0.02654 0.03681 2.07620 D15 -0.27210 0.00027 0.00856 0.02751 0.03606 -0.23604 D16 0.92053 -0.00060 0.00496 0.00916 0.01412 0.93465 D17 2.68627 -0.00013 0.00430 0.01100 0.01530 2.70157 D18 -1.31405 -0.00013 0.00389 0.00940 0.01329 -1.30076 D19 -1.33438 -0.00003 -0.00029 0.00122 0.00097 -1.33341 D20 3.08832 -0.00005 0.00234 0.00208 0.00442 3.09274 D21 0.90132 0.00002 -0.00135 0.00134 -0.00005 0.90127 D22 0.83654 0.00033 0.00679 -0.00146 0.00534 0.84188 D23 2.70858 -0.00016 0.00741 -0.00364 0.00378 2.71236 D24 -1.27957 0.00057 0.00483 -0.00051 0.00430 -1.27528 D25 -2.01857 0.00075 0.01502 0.03889 0.05389 -1.96467 D26 2.38697 0.00092 0.01309 0.03974 0.05285 2.43982 D27 0.06982 0.00027 0.01855 0.03747 0.05603 0.12585 D28 1.35932 0.00005 -0.00344 -0.01897 -0.02242 1.33691 D29 -0.78548 -0.00018 -0.00486 -0.01734 -0.02221 -0.80768 D30 -2.81756 0.00010 -0.00503 -0.01682 -0.02184 -2.83940 D31 1.47221 -0.00015 0.00368 -0.00450 -0.00083 1.47138 D32 -2.81723 -0.00013 0.00326 -0.00410 -0.00083 -2.81806 D33 -0.67856 -0.00010 0.00302 -0.00352 -0.00050 -0.67906 D34 -1.19402 0.00000 0.00007 -0.00233 -0.00226 -1.19628 D35 -3.11022 -0.00009 0.00041 -0.00344 -0.00303 -3.11325 D36 1.02446 -0.00008 -0.00017 -0.00280 -0.00297 1.02150 D37 -2.55372 -0.00023 -0.00171 -0.00355 -0.00526 -2.55898 D38 -0.40813 0.00000 0.00019 -0.00151 -0.00133 -0.40946 D39 1.64795 -0.00001 -0.00223 -0.00125 -0.00348 1.64447 D40 2.08273 -0.00042 -0.00157 0.00119 -0.00037 2.08236 D41 -0.04867 0.00004 -0.00131 0.00380 0.00250 -0.04617 D42 -2.13220 0.00011 -0.00252 0.00466 0.00214 -2.13005 D43 0.42443 0.00016 0.00713 0.01552 0.02266 0.44709 D44 -1.61200 0.00001 0.00621 0.01444 0.02064 -1.59135 D45 2.54029 0.00012 0.00770 0.01597 0.02367 2.56396 D46 -2.87754 0.00016 0.00360 0.01125 0.01485 -2.86269 D47 1.36922 0.00001 0.00268 0.01016 0.01283 1.38205 D48 -0.76168 0.00012 0.00417 0.01169 0.01586 -0.74582 D49 -0.16333 0.00006 -0.00290 -0.00317 -0.00607 -0.16940 D50 3.00505 0.00009 -0.00150 -0.00251 -0.00400 3.00105 D51 3.11382 0.00007 0.00005 0.00040 0.00045 3.11427 D52 -0.00098 0.00009 0.00146 0.00106 0.00252 0.00154 D53 -3.01035 -0.00013 0.00133 0.00313 0.00445 -3.00589 D54 0.14697 -0.00002 0.00010 0.00303 0.00312 0.15009 D55 0.00389 -0.00012 -0.00149 -0.00035 -0.00184 0.00205 D56 -3.12198 -0.00002 -0.00272 -0.00045 -0.00317 -3.12515 D57 -3.09303 0.00014 -0.00122 0.00400 0.00279 -3.09024 D58 0.01820 0.00011 -0.00280 0.00323 0.00043 0.01863 D59 -0.08792 0.00002 -0.00220 -0.00846 -0.01069 -0.09862 D60 3.02331 -0.00002 -0.00378 -0.00923 -0.01306 3.01025 D61 -0.03781 -0.00005 0.00191 -0.00271 -0.00080 -0.03861 D62 3.10851 -0.00015 0.00423 -0.00514 -0.00089 3.10762 D63 -3.04280 0.00008 0.00282 0.00975 0.01253 -3.03028 D64 0.10352 -0.00002 0.00514 0.00733 0.01243 0.11595 D65 -3.13303 -0.00009 -0.00179 -0.00103 -0.00281 -3.13584 D66 0.00639 0.00017 -0.00228 0.00288 0.00061 0.00700 D67 0.02527 -0.00009 0.00071 -0.00043 0.00027 0.02554 D68 -3.12132 0.00001 -0.00174 0.00212 0.00036 -3.12095 D69 0.00424 -0.00003 0.00013 0.00119 0.00133 0.00557 D70 -3.12433 -0.00002 -0.00100 0.00120 0.00021 -3.12412 D71 -0.00503 0.00010 0.00085 -0.00051 0.00033 -0.00469 D72 3.11976 -0.00002 0.00215 -0.00040 0.00175 3.12151 D73 0.72165 0.00040 -0.00765 -0.00440 -0.01205 0.70960 D74 2.78257 0.00019 -0.00767 -0.00468 -0.01233 2.77024 D75 -1.32834 0.00005 -0.00759 -0.00621 -0.01379 -1.34213 D76 2.86790 0.00024 -0.00351 -0.00751 -0.01103 2.85687 D77 -1.35436 0.00003 -0.00353 -0.00779 -0.01132 -1.36568 D78 0.81791 -0.00011 -0.00345 -0.00932 -0.01277 0.80514 D79 -1.29841 0.00012 -0.00502 -0.00706 -0.01209 -1.31050 D80 0.76251 -0.00008 -0.00504 -0.00734 -0.01238 0.75014 D81 2.93478 -0.00022 -0.00496 -0.00887 -0.01383 2.92095 D82 2.81316 -0.00005 0.00101 -0.00177 -0.00077 2.81239 D83 0.69547 -0.00007 0.00094 -0.00159 -0.00065 0.69483 D84 -1.28460 -0.00009 0.00162 -0.00247 -0.00085 -1.28546 D85 -1.39139 0.00004 0.00257 -0.00147 0.00109 -1.39030 D86 2.77411 0.00002 0.00250 -0.00128 0.00122 2.77532 D87 0.79403 0.00000 0.00318 -0.00217 0.00101 0.79504 D88 0.73053 -0.00014 0.00207 -0.00388 -0.00181 0.72872 D89 -1.38715 -0.00016 0.00201 -0.00369 -0.00169 -1.38885 D90 2.91595 -0.00017 0.00268 -0.00457 -0.00190 2.91405 D91 -1.50889 0.00008 0.00111 -0.00499 -0.00388 -1.51277 D92 0.48087 -0.00008 0.00173 -0.00467 -0.00293 0.47793 D93 2.56313 0.00012 0.00045 -0.00441 -0.00396 2.55917 D94 2.68102 -0.00016 0.00109 -0.00623 -0.00514 2.67588 D95 -1.61241 -0.00031 0.00171 -0.00590 -0.00419 -1.61660 D96 0.46985 -0.00012 0.00044 -0.00565 -0.00521 0.46464 D97 0.52989 -0.00011 0.00205 -0.00600 -0.00395 0.52593 D98 2.51964 -0.00026 0.00267 -0.00568 -0.00300 2.51664 D99 -1.68128 -0.00006 0.00140 -0.00543 -0.00403 -1.68531 D100 -0.78532 0.00002 0.00013 0.00427 0.00440 -0.78092 D101 -2.83310 -0.00000 -0.00092 0.00382 0.00289 -2.83020 D102 1.36083 -0.00006 0.00108 0.00354 0.00462 1.36545 D103 1.35372 0.00003 -0.00039 0.00404 0.00365 1.35738 D104 -0.69406 0.00002 -0.00144 0.00360 0.00215 -0.69191 D105 -2.78332 -0.00004 0.00056 0.00331 0.00387 -2.77944 D106 -2.95562 -0.00000 -0.00020 0.00406 0.00386 -2.95176 D107 1.27979 -0.00002 -0.00126 0.00362 0.00236 1.28214 D108 -0.80947 -0.00008 0.00075 0.00333 0.00408 -0.80539 D109 -0.00196 -0.00004 -0.00104 -0.00143 -0.00248 -0.00443 D110 3.12811 -0.00006 -0.00004 -0.00143 -0.00148 3.12663 D111 -3.11936 -0.00001 0.00023 -0.00080 -0.00057 -3.11993 D112 0.01070 -0.00003 0.00122 -0.00079 0.00042 0.01113 D113 -0.03948 0.00015 0.00204 0.00186 0.00389 -0.03559 D114 3.11628 0.00016 0.00081 0.00186 0.00268 3.11896 D115 3.10440 -0.00013 0.00255 -0.00226 0.00029 3.10469 D116 -0.02302 -0.00012 0.00133 -0.00225 -0.00092 -0.02394 Item Value Threshold Converged? Maximum Force 0.001489 0.002500 YES RMS Force 0.000350 0.001667 YES Maximum Displacement 0.248140 0.010000 NO RMS Displacement 0.046548 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.892605 0.000000 3 P 2.757759 5.365632 0.000000 4 O 1.595890 1.665734 4.080921 0.000000 5 O 1.626336 3.884264 1.660117 2.544129 0.000000 6 O 3.928292 1.600381 6.532284 2.461226 4.981240 7 O 1.584836 3.924499 3.269565 2.474621 2.561981 8 O 3.111360 1.593260 5.654227 2.556171 4.472792 9 O 3.288186 5.506432 1.585926 4.614985 2.556034 10 O 4.050802 6.347718 1.588729 5.075581 2.547497 11 O 8.756241 6.840311 10.759234 7.208735 9.133041 12 O 7.824004 5.651603 9.630751 6.291623 8.003070 13 O 5.191069 3.600400 7.188000 3.664729 5.547944 14 O 1.494358 3.156106 3.157182 2.590919 2.562087 15 O 3.706370 1.472481 5.669351 2.635925 4.210214 16 O 3.074582 5.952438 1.486332 4.522480 2.561011 17 O 8.065083 8.273314 9.626220 7.409957 8.619334 18 N 6.540051 5.565950 8.366049 5.219117 6.863231 19 N 4.846087 4.275401 7.028874 3.716596 5.619506 20 N 6.010095 6.225896 7.881605 5.387169 6.816826 21 N 7.972117 7.501072 9.575711 6.894154 8.265248 22 C 5.255023 2.654985 7.729992 3.716307 6.120426 23 C 6.459834 4.995395 8.337052 4.985584 6.737022 24 C 5.609585 3.329617 7.753541 4.025826 6.095263 25 C 7.416326 5.457299 9.525497 5.853978 7.885841 26 C 7.143460 4.823903 9.245650 5.555475 7.586936 27 C 5.937260 5.296200 7.880164 4.761579 6.460062 28 C 7.021512 7.075674 8.738993 6.263048 7.622605 29 C 6.925279 6.596708 8.680670 5.921988 7.394717 30 C 4.957737 4.944015 7.072558 4.191473 5.873430 31 C 7.738278 6.951478 9.374410 6.509280 7.953642 32 H 2.132032 4.803797 2.817590 3.327556 2.639830 33 H 2.701254 2.159205 5.008361 2.676753 4.037752 34 H 4.590521 7.018539 2.141192 5.621312 3.153223 35 H 2.863901 4.897327 2.142868 4.185410 2.630007 36 H 9.096070 7.323188 11.131578 7.583739 9.530813 37 H 7.861311 5.572755 9.610414 6.370368 8.007801 38 H 4.184862 3.285085 6.513124 2.879856 5.009926 39 H 5.677905 2.832640 8.121450 4.235399 6.556376 40 H 5.911919 3.491630 8.482580 4.407800 6.892670 41 H 6.957658 5.627803 8.556529 5.545566 6.992608 42 H 5.429506 3.171279 7.356042 3.932683 5.724838 43 H 7.319890 5.335628 9.620907 5.777215 7.997776 44 H 7.690402 5.130409 9.934102 6.106168 8.280838 45 H 4.337803 4.506022 6.583241 3.761684 5.467009 46 H 8.508546 7.598557 10.036980 7.239845 8.603248 6 7 8 9 10 6 O 0.000000 7 O 4.469422 0.000000 8 O 2.490686 3.992631 0.000000 9 O 6.907940 4.198093 5.552498 0.000000 10 O 7.482235 4.571917 6.901276 2.471187 0.000000 11 O 5.599286 8.987125 8.056842 11.504083 11.098103 12 O 4.916817 8.513331 7.028440 10.106126 9.857085 13 O 2.724461 5.583699 5.012463 7.912543 7.644160 14 O 4.461446 2.653623 2.749662 2.950052 4.583784 15 O 2.614558 5.009988 2.649575 5.607744 6.389113 16 O 6.917719 2.841231 6.040115 2.651148 2.629395 17 O 7.213547 6.991214 8.858957 10.931417 10.229752 18 N 4.446432 6.394365 6.775503 9.391716 8.748871 19 N 3.180151 4.402686 5.072649 8.011780 7.804459 20 N 5.264001 4.955515 6.644171 9.040445 8.722913 21 N 6.356785 7.424708 8.541905 10.802651 9.912355 22 C 1.450405 5.862754 3.616561 8.067267 8.528136 23 C 3.950799 6.663262 6.348742 9.179143 8.678637 24 C 2.471105 6.265185 4.677594 8.217468 8.282000 25 C 4.200436 7.688136 6.663952 10.225800 9.971029 26 C 3.814070 7.720325 6.070184 9.732604 9.687252 27 C 4.150572 5.522968 6.280881 8.957482 8.444931 28 C 6.007889 6.065147 7.711603 9.982769 9.385857 29 C 5.462934 6.261523 7.485130 9.882616 9.195416 30 C 3.997249 4.106387 5.395246 8.115462 7.985097 31 C 5.829499 7.450643 8.146092 10.506850 9.639690 32 H 5.444884 0.990226 4.814712 3.870748 4.127892 33 H 3.342756 3.710411 0.986844 4.746642 6.326939 34 H 8.034462 4.811266 7.582073 3.248262 0.972810 35 H 6.337724 3.906413 4.744707 0.982877 3.318492 36 H 5.979979 9.164488 8.464978 11.958981 11.508947 37 H 5.050327 8.711225 6.921089 9.942859 9.822254 38 H 2.224542 4.043535 4.191453 7.360628 7.324387 39 H 2.097957 6.473368 3.576423 8.254403 8.938651 40 H 2.010124 6.285221 4.195208 8.898141 9.340081 41 H 4.792917 7.244434 7.087451 9.418580 8.700219 42 H 2.858233 6.322857 4.625298 7.695941 7.780538 43 H 3.885072 7.463092 6.341760 10.314718 10.223898 44 H 4.066131 8.298712 6.177654 10.308685 10.474468 45 H 3.750724 3.424468 4.679331 7.512828 7.666625 46 H 6.517685 8.336438 8.884824 11.146476 10.175836 11 12 13 14 15 11 O 0.000000 12 O 2.701384 0.000000 13 O 3.604640 3.095786 0.000000 14 O 9.723144 8.591461 6.215434 0.000000 15 O 6.907476 5.177190 3.833468 3.825478 0.000000 16 O 11.205170 10.395352 7.686765 3.553341 6.562482 17 O 7.191269 8.845208 6.446075 9.325146 9.353062 18 N 3.200311 4.297395 2.333702 7.779801 6.078740 19 N 5.113056 5.735674 2.850503 6.007980 5.316476 20 N 6.860610 7.973648 5.185008 7.163047 7.443958 21 N 4.557198 6.317747 4.564140 9.309451 8.187080 22 C 4.554135 3.758697 2.432225 5.761050 3.019312 23 C 2.479883 2.877224 1.418425 7.566057 5.211180 24 C 3.652034 2.455104 1.444488 6.342161 3.259983 25 C 1.402356 2.379401 2.344341 8.346030 5.618089 26 C 2.450024 1.412650 2.394010 7.881103 4.657018 27 C 4.315259 5.377039 2.850075 7.186645 6.115327 28 C 6.344884 7.801289 5.283991 8.277947 8.143082 29 C 4.997517 6.477389 4.180609 8.225425 7.469047 30 C 6.341522 7.104380 4.204633 6.073665 6.178715 31 C 3.454879 5.083242 3.661652 9.042285 7.442320 32 H 9.849533 9.358706 6.436784 2.994273 5.783651 33 H 8.895115 7.771582 5.685663 1.936520 3.006684 34 H 11.430188 10.359163 8.046675 5.257487 7.161970 35 H 11.227484 9.838810 7.643121 2.148764 5.081840 36 H 0.969993 3.657603 4.069931 10.115721 7.550705 37 H 3.628003 0.969903 3.596956 8.495418 4.875156 38 H 5.081674 5.237816 2.265788 5.270203 4.307141 39 H 5.176518 4.010483 3.362610 5.930762 2.869969 40 H 4.244560 4.091286 2.835902 6.452352 4.067154 41 H 2.626762 2.685262 2.087069 8.099953 5.617842 42 H 4.424304 2.564540 2.057843 6.068513 2.642446 43 H 2.078939 3.317005 2.681350 8.196925 5.740395 44 H 2.895108 2.086644 3.306369 8.274254 4.967247 45 H 7.070573 7.564153 4.621437 5.300274 5.867045 46 H 3.177372 4.873241 4.106082 9.804736 7.915894 16 17 18 19 20 16 O 0.000000 17 O 9.071288 0.000000 18 N 8.555433 4.605040 0.000000 19 N 6.955425 4.075440 2.490624 0.000000 20 N 7.358040 2.306730 4.099186 2.381434 0.000000 21 N 9.483840 3.061665 2.255750 3.568484 3.770465 22 C 8.232145 7.662504 4.260919 3.753330 5.983152 23 C 8.759196 6.021492 1.450838 3.193216 5.252199 24 C 8.384894 7.630846 3.536288 3.876800 6.244325 25 C 9.965430 6.727990 2.523191 3.991548 5.989221 26 C 9.872193 8.005848 3.693507 4.720679 6.959461 27 C 7.859797 3.605977 1.374614 1.369697 2.740790 28 C 8.298728 1.217546 3.610356 2.859087 1.431533 29 C 8.485769 2.386422 2.218810 2.414607 2.427089 30 C 6.712242 3.470594 3.659005 1.378964 1.287815 31 C 9.485276 4.272221 1.396021 3.546019 4.501528 32 H 2.019076 7.431854 7.151468 5.231207 5.526584 33 H 5.405054 9.332368 7.436879 5.668691 7.089911 34 H 2.661182 10.051949 8.915790 7.995400 8.692760 35 H 2.986708 10.791707 9.217473 7.699377 8.781596 36 H 11.461311 6.597841 3.111989 5.035443 6.500524 37 H 10.479987 9.661164 5.124889 6.335741 8.645509 38 H 6.605114 5.084197 2.804632 1.013950 3.282155 39 H 8.724763 8.728450 5.299817 4.817560 7.001649 40 H 8.839439 7.187493 4.103342 3.559342 5.603285 41 H 9.081198 6.618197 2.072485 4.100872 6.059161 42 H 8.159721 8.462218 4.319087 4.638715 7.018271 43 H 9.935693 6.266988 2.666327 3.562784 5.418498 44 H 10.551810 8.606457 4.549301 5.327383 7.498804 45 H 6.157709 4.364318 4.542015 2.072707 2.060540 46 H 10.250102 5.193222 2.157018 4.538852 5.580222 21 22 23 24 25 21 N 0.000000 22 C 6.328723 0.000000 23 C 3.633437 3.421274 0.000000 24 C 5.770655 1.531433 2.344272 0.000000 25 C 4.385996 3.216009 1.543380 2.375057 0.000000 26 C 5.781041 2.561448 2.367135 1.546927 1.535969 27 C 2.263530 4.345193 2.557340 4.058286 3.463953 28 C 2.583482 6.471851 4.974578 6.457084 5.725625 29 C 1.383464 5.679670 3.640420 5.398800 4.450293 30 C 4.073743 4.811619 4.544146 5.167696 5.281985 31 C 1.304965 5.595600 2.526459 4.809809 3.329268 32 H 8.035311 6.829989 7.478761 7.169743 8.577432 33 H 9.148534 4.520490 7.055552 5.450635 7.498404 34 H 9.876202 9.100740 8.982964 8.815755 10.345531 35 H 10.704437 7.525573 8.967101 7.834388 9.905689 36 H 4.019621 5.049477 2.840013 4.310700 1.937111 37 H 7.215206 3.881434 3.677870 2.690363 3.233422 38 H 4.352507 2.921330 3.034131 3.129694 3.803520 39 H 7.391196 1.093710 4.337869 2.165570 3.949543 40 H 5.971470 1.092375 3.473373 2.187898 2.976134 41 H 3.960315 4.233258 1.096558 2.905131 2.165066 42 H 6.573505 2.155925 3.072241 1.094214 3.285864 43 H 4.319797 2.979745 2.154639 2.687085 1.100882 44 H 6.533047 2.643739 3.346696 2.213334 2.197394 45 H 5.156654 4.804153 5.222953 5.404999 5.899892 46 H 2.132361 6.108184 2.795124 5.127187 3.437140 26 27 28 29 30 26 C 0.000000 27 C 4.535026 0.000000 28 C 6.920191 2.470065 0.000000 29 C 5.710463 1.383855 1.465815 0.000000 30 C 6.043530 2.323973 2.374366 2.707885 0.000000 31 C 4.686287 2.193965 3.576897 2.136296 4.443569 32 H 8.627244 6.274223 6.606687 6.897091 4.835337 33 H 6.898761 6.900883 8.213049 8.063480 5.878658 34 H 10.188888 8.565837 9.298242 9.184887 8.082397 35 H 9.366746 8.739241 9.803590 9.721535 7.790175 36 H 3.259188 4.109573 5.856656 4.556373 6.144209 37 H 1.952229 6.126861 8.579950 7.297197 7.691350 38 H 4.207824 2.091866 3.868379 3.334528 2.100087 39 H 2.958712 5.437622 7.541862 6.767423 5.809353 40 H 2.714827 4.085661 6.044813 5.309529 4.532772 41 H 2.746230 3.343033 5.649817 4.248537 5.424265 42 H 2.196912 4.877217 7.279289 6.226116 5.897084 43 H 2.154251 3.204526 5.263165 4.157257 4.724106 44 H 1.100078 5.258479 7.532887 6.407566 6.566448 45 H 6.447781 3.283137 3.368149 3.796457 1.090192 46 H 4.750248 3.221943 4.605543 3.193950 5.507772 31 32 33 34 35 31 C 0.000000 32 H 8.126593 0.000000 33 H 8.791237 4.392695 0.000000 34 H 9.699323 4.244012 7.033765 0.000000 35 H 10.402581 3.733074 3.881970 4.093673 0.000000 36 H 3.082576 10.015170 9.311444 11.781074 11.682938 37 H 5.991198 9.548470 7.627851 10.396215 9.656459 38 H 4.076214 4.951039 4.817962 7.627917 6.997476 39 H 6.612938 7.426008 4.478352 9.594203 7.647963 40 H 5.343966 7.270468 5.148298 9.853803 8.335572 41 H 2.714918 7.992086 7.731315 8.982735 9.299970 42 H 5.565932 7.172419 5.282142 8.385993 7.348738 43 H 3.521430 8.386200 7.226002 10.591835 9.920803 44 H 5.512235 9.240972 7.066703 11.022081 9.858913 45 H 5.456065 4.185445 5.088522 7.817952 7.105845 46 H 1.082360 9.002021 9.541337 10.243032 11.079582 36 37 38 39 40 36 H 0.000000 37 H 4.587962 0.000000 38 H 5.188403 5.719409 0.000000 39 H 5.757785 3.888074 3.957426 0.000000 40 H 4.578039 4.378986 2.945621 1.778656 0.000000 41 H 3.103221 3.489807 3.944250 5.040668 4.427941 42 H 5.179213 2.455240 3.801421 2.406651 3.070325 43 H 2.210428 4.064425 3.458615 3.769754 2.392020 44 H 3.632881 2.332453 4.799098 2.729191 2.604527 45 H 6.954246 8.045979 2.359685 5.691817 4.602832 46 H 2.843950 5.806040 4.956753 7.053613 5.906037 41 42 43 44 45 41 H 0.000000 42 H 3.333229 0.000000 43 H 3.050566 3.747727 0.000000 44 H 3.809780 2.811360 2.432749 0.000000 45 H 6.127976 6.043516 5.302656 6.886366 0.000000 46 H 2.608529 5.801877 3.874217 5.594145 6.501534 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.000982 0.105428 -0.499279 2 15 0 1.072723 -1.957232 -1.127307 3 15 0 5.013468 0.797061 1.254796 4 8 0 1.534602 -0.519778 -0.423697 5 8 0 3.493832 0.160993 1.049585 6 8 0 -0.417861 -1.533592 -1.527194 7 8 0 2.703033 1.606145 -0.912536 8 8 0 1.825538 -1.936534 -2.531343 9 8 0 5.980712 -0.376510 0.804985 10 8 0 5.197643 0.798857 2.832812 11 8 0 -5.445630 -1.705677 0.931247 12 8 0 -3.585033 -3.521330 1.665455 13 8 0 -1.897836 -1.104189 0.719575 14 8 0 3.959257 -0.695538 -1.319809 15 8 0 1.209967 -3.129669 -0.247105 16 8 0 5.084572 2.105945 0.554116 17 8 0 -3.417168 4.982229 -0.763332 18 7 0 -3.346733 0.710122 0.954380 19 7 0 -1.687247 1.292448 -0.809198 20 7 0 -1.809468 3.542873 -1.578535 21 7 0 -4.365422 2.719527 1.068275 22 6 0 -1.535364 -2.426982 -1.289044 23 6 0 -3.184855 -0.715219 1.171476 24 6 0 -1.947888 -2.445451 0.185666 25 6 0 -4.161749 -1.606677 0.375862 26 6 0 -3.399150 -2.939868 0.391512 27 6 0 -2.737205 1.532558 0.036972 28 6 0 -2.920751 3.870772 -0.737809 29 6 0 -3.364234 2.763767 0.114526 30 6 0 -1.278352 2.369739 -1.566688 31 6 0 -4.329585 1.505669 1.545974 32 1 0 3.465523 2.180774 -0.649940 33 1 0 2.793958 -1.783326 -2.419311 34 1 0 5.228788 1.706606 3.181209 35 1 0 5.697499 -0.752413 -0.057879 36 1 0 -5.963586 -0.942662 0.630555 37 1 0 -3.087967 -4.353394 1.701590 38 1 0 -1.162083 0.425549 -0.781212 39 1 0 -1.289930 -3.439336 -1.622365 40 1 0 -2.325127 -2.025667 -1.928186 41 1 0 -3.312041 -0.913053 2.242515 42 1 0 -1.234971 -3.052075 0.752288 43 1 0 -4.193208 -1.235668 -0.660142 44 1 0 -3.731042 -3.611410 -0.414125 45 1 0 -0.420476 2.155490 -2.204391 46 1 0 -4.961066 1.106267 2.329054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687145 0.0756365 0.0616410 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4160.3057630362 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50614217 A.U. after 12 cycles Convg = 0.4428D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001955610 RMS 0.000324916 Step number 57 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.45D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.01876 0.00235 0.00364 0.00483 0.00641 Eigenvalues --- 0.00947 0.01032 0.01196 0.01272 0.01398 Eigenvalues --- 0.01487 0.01732 0.02021 0.02157 0.02319 Eigenvalues --- 0.02400 0.02475 0.02533 0.02756 0.02864 Eigenvalues --- 0.03051 0.03298 0.03667 0.04097 0.04366 Eigenvalues --- 0.04494 0.04986 0.05360 0.05406 0.05461 Eigenvalues --- 0.05599 0.05631 0.05769 0.05924 0.06119 Eigenvalues --- 0.06643 0.07049 0.07596 0.07733 0.08095 Eigenvalues --- 0.08989 0.09730 0.11984 0.12494 0.12930 Eigenvalues --- 0.13826 0.14029 0.14445 0.15158 0.15476 Eigenvalues --- 0.15567 0.15744 0.15853 0.15976 0.16020 Eigenvalues --- 0.16065 0.16153 0.16225 0.16519 0.16765 Eigenvalues --- 0.17127 0.17281 0.17570 0.18015 0.18563 Eigenvalues --- 0.20057 0.20512 0.21165 0.22095 0.22366 Eigenvalues --- 0.22612 0.23193 0.23868 0.24335 0.24896 Eigenvalues --- 0.24931 0.25009 0.25282 0.25372 0.25764 Eigenvalues --- 0.27084 0.27394 0.28093 0.29336 0.30984 Eigenvalues --- 0.32450 0.33917 0.34100 0.34213 0.34276 Eigenvalues --- 0.34323 0.34464 0.35686 0.37824 0.39300 Eigenvalues --- 0.40076 0.40929 0.41675 0.42657 0.44207 Eigenvalues --- 0.45596 0.47130 0.49558 0.51065 0.51094 Eigenvalues --- 0.51501 0.51827 0.54391 0.54985 0.56408 Eigenvalues --- 0.57439 0.58563 0.61227 0.62263 0.65212 Eigenvalues --- 0.67702 0.68757 0.73676 0.76707 0.77392 Eigenvalues --- 0.80092 0.82621 0.92874 0.93878 0.95357 Eigenvalues --- 0.95519 0.98999 0.99745 1.00131 1.02071 Eigenvalues --- 1.06877 1.225131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.018762 Eigenvector: 1 R1 -0.01404 R2 -0.03819 R3 0.03309 R4 0.00108 R5 0.03638 R6 0.00183 R7 -0.01309 R8 -0.00072 R9 0.01457 R10 -0.02505 R11 -0.00228 R12 -0.00151 R13 -0.00244 R14 -0.02863 R15 -0.00490 R16 0.01309 R17 -0.00091 R18 0.00389 R19 -0.00136 R20 0.00831 R21 0.00048 R22 0.00639 R23 -0.01200 R24 -0.00101 R25 -0.01132 R26 0.00453 R27 -0.00506 R28 0.00179 R29 -0.01608 R30 -0.00112 R31 0.00803 R32 0.00565 R33 0.00083 R34 0.00214 R35 -0.00662 R36 -0.00238 R37 -0.00088 R38 -0.00142 R39 0.00027 R40 0.00226 R41 0.00399 R42 0.00270 R43 -0.00185 R44 -0.00086 R45 -0.00452 R46 0.00243 R47 -0.00085 R48 -0.00081 A1 0.04602 A2 -0.04268 A3 -0.02007 A4 -0.00242 A5 0.02971 A6 -0.00621 A7 -0.03474 A8 -0.00915 A9 0.02016 A10 0.02865 A11 0.00104 A12 -0.01075 A13 0.02678 A14 -0.00788 A15 -0.01686 A16 -0.02376 A17 0.02072 A18 0.00113 A19 -0.05758 A20 0.04024 A21 -0.01915 A22 -0.02550 A23 0.00520 A24 0.01157 A25 -0.01281 A26 -0.00163 A27 0.00225 A28 -0.00439 A29 -0.00665 A30 0.00964 A31 -0.00032 A32 0.00770 A33 -0.01567 A34 0.00273 A35 -0.00741 A36 0.00079 A37 -0.03256 A38 0.02126 A39 0.01156 A40 -0.01629 A41 0.01333 A42 0.00569 A43 -0.01095 A44 -0.01343 A45 -0.00263 A46 0.01794 A47 0.01589 A48 -0.00801 A49 -0.00512 A50 0.00574 A51 0.00497 A52 -0.01299 A53 0.00540 A54 0.00257 A55 -0.00824 A56 -0.00192 A57 0.00176 A58 -0.00572 A59 0.00599 A60 0.00852 A61 0.00260 A62 -0.00961 A63 -0.00295 A64 -0.00249 A65 0.00396 A66 0.00822 A67 0.00273 A68 0.00099 A69 -0.00385 A70 -0.00145 A71 -0.00124 A72 0.00269 A73 -0.00106 A74 0.00139 A75 -0.00074 A76 0.00105 A77 0.00541 A78 -0.00654 A79 -0.00039 A80 0.00244 A81 -0.00185 D1 0.26620 D2 0.26892 D3 0.32199 D4 -0.15753 D5 -0.18795 D6 -0.17733 D7 0.21800 D8 0.18462 D9 0.15096 D10 -0.30287 D11 -0.28447 D12 -0.29157 D13 -0.03309 D14 -0.02005 D15 -0.03155 D16 -0.07062 D17 -0.10189 D18 -0.08194 D19 0.00400 D20 0.02367 D21 0.03597 D22 0.11993 D23 0.11185 D24 0.10736 D25 0.01875 D26 -0.00004 D27 -0.00770 D28 0.00073 D29 0.02922 D30 0.00682 D31 0.06662 D32 0.05241 D33 0.06353 D34 0.00751 D35 0.01441 D36 0.01255 D37 -0.07609 D38 -0.06846 D39 -0.08709 D40 0.04978 D41 0.06486 D42 0.05629 D43 -0.01846 D44 -0.00500 D45 -0.01861 D46 0.00579 D47 0.01926 D48 0.00565 D49 0.01010 D50 0.01537 D51 -0.01131 D52 -0.00605 D53 -0.01357 D54 -0.02814 D55 0.00491 D56 -0.00966 D57 0.03872 D58 0.03284 D59 0.00076 D60 -0.00512 D61 -0.03036 D62 -0.00952 D63 0.00933 D64 0.03017 D65 -0.00877 D66 -0.00865 D67 0.01904 D68 -0.00295 D69 -0.00244 D70 0.03819 D71 -0.00157 D72 0.01405 D73 -0.11531 D74 -0.11965 D75 -0.12151 D76 -0.12238 D77 -0.12673 D78 -0.12858 D79 -0.11749 D80 -0.12184 D81 -0.12369 D82 0.03348 D83 0.04358 D84 0.03459 D85 0.02087 D86 0.03098 D87 0.02198 D88 0.04778 D89 0.05788 D90 0.04889 D91 -0.02262 D92 -0.03393 D93 -0.02397 D94 -0.01255 D95 -0.02387 D96 -0.01391 D97 -0.01196 D98 -0.02327 D99 -0.01331 D100 0.00709 D101 0.00895 D102 0.00207 D103 -0.00720 D104 -0.00534 D105 -0.01222 D106 -0.00016 D107 0.00170 D108 -0.00517 D109 0.00549 D110 -0.03044 D111 0.01012 D112 -0.02581 D113 -0.03193 D114 0.01228 D115 -0.03207 D116 0.01215 DIIS coeff's: 1.73126 -0.37116 -0.79695 0.38218 0.00006 DIIS coeff's: 0.53363 -0.39104 -0.00016 -0.08781 Cosine: 0.923 > 0.500 Length: 1.265 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05162146 RMS(Int)= 0.00052418 Iteration 2 RMS(Cart)= 0.00138291 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001672 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01580 0.00059 0.00013 0.00032 0.00044 3.01624 R2 3.07333 -0.00073 -0.00148 0.00091 -0.00057 3.07276 R3 2.99491 -0.00026 -0.00126 -0.00048 -0.00174 2.99317 R4 2.82393 0.00079 0.00076 0.00044 0.00120 2.82513 R5 3.14778 0.00196 0.00173 0.00142 0.00315 3.15093 R6 3.02428 0.00032 0.00110 -0.00039 0.00071 3.02499 R7 3.01082 -0.00058 -0.00150 0.00009 -0.00141 3.00941 R8 2.78259 -0.00011 0.00030 -0.00015 0.00015 2.78274 R9 3.13717 -0.00071 0.00293 -0.00042 0.00250 3.13967 R10 2.99697 0.00096 0.00038 0.00100 0.00138 2.99835 R11 3.00226 -0.00045 0.00050 -0.00013 0.00037 3.00263 R12 2.80876 -0.00052 -0.00061 -0.00018 -0.00079 2.80797 R13 2.74087 -0.00063 -0.00089 -0.00051 -0.00140 2.73947 R14 1.87126 -0.00082 0.00150 -0.00063 0.00087 1.87212 R15 1.86486 0.00002 0.00313 -0.00009 0.00304 1.86790 R16 1.85737 0.00002 -0.00280 0.00050 -0.00230 1.85507 R17 1.83835 0.00008 0.00050 -0.00005 0.00044 1.83879 R18 2.65007 0.00011 -0.00036 0.00017 -0.00020 2.64987 R19 1.83302 -0.00002 -0.00016 0.00003 -0.00012 1.83290 R20 2.66952 0.00029 -0.00150 0.00099 -0.00052 2.66901 R21 1.83285 -0.00002 -0.00014 0.00002 -0.00012 1.83273 R22 2.68044 0.00040 -0.00024 0.00031 0.00006 2.68050 R23 2.72969 0.00042 -0.00070 0.00042 -0.00029 2.72939 R24 2.30083 0.00018 0.00012 0.00002 0.00014 2.30096 R25 2.74169 -0.00010 -0.00089 0.00035 -0.00054 2.74114 R26 2.59764 -0.00020 -0.00011 0.00006 -0.00005 2.59760 R27 2.63810 0.00012 0.00060 0.00003 0.00063 2.63873 R28 2.58835 0.00001 -0.00040 0.00020 -0.00018 2.58817 R29 2.60586 0.00041 0.00094 0.00028 0.00122 2.60709 R30 1.91609 -0.00005 0.00038 -0.00023 0.00016 1.91624 R31 2.70521 -0.00013 0.00008 -0.00015 -0.00009 2.70512 R32 2.43362 -0.00006 -0.00016 -0.00031 -0.00048 2.43314 R33 2.61437 0.00001 0.00060 -0.00015 0.00044 2.61481 R34 2.46603 -0.00010 -0.00037 -0.00005 -0.00042 2.46561 R35 2.89399 0.00033 0.00151 -0.00061 0.00090 2.89489 R36 2.06681 0.00018 0.00010 0.00017 0.00027 2.06708 R37 2.06429 0.00001 0.00013 -0.00025 -0.00012 2.06417 R38 2.91657 -0.00011 -0.00018 0.00012 -0.00005 2.91651 R39 2.07219 0.00002 0.00008 0.00014 0.00022 2.07241 R40 2.92327 0.00006 0.00058 0.00011 0.00068 2.92395 R41 2.06776 -0.00009 0.00003 -0.00033 -0.00030 2.06747 R42 2.90256 -0.00021 0.00062 -0.00017 0.00045 2.90301 R43 2.08036 -0.00022 -0.00026 -0.00021 -0.00047 2.07989 R44 2.07885 -0.00001 0.00034 -0.00018 0.00015 2.07900 R45 2.61511 0.00014 -0.00021 0.00043 0.00022 2.61533 R46 2.76999 0.00012 -0.00014 0.00013 -0.00002 2.76997 R47 2.06016 -0.00017 0.00041 -0.00018 0.00023 2.06039 R48 2.04536 0.00012 0.00004 0.00014 0.00018 2.04554 A1 1.82010 0.00007 -0.00026 0.00077 0.00050 1.82060 A2 1.78296 0.00060 0.00264 -0.00058 0.00206 1.78502 A3 1.98804 0.00025 -0.00120 0.00109 -0.00010 1.98794 A4 1.84726 -0.00076 0.00155 0.00008 0.00163 1.84889 A5 1.92507 0.00033 0.00036 -0.00161 -0.00124 1.92383 A6 2.07707 -0.00049 -0.00262 0.00036 -0.00227 2.07480 A7 1.70658 0.00058 0.00245 0.00200 0.00444 1.71103 A8 1.80288 0.00034 0.00001 -0.00096 -0.00094 1.80194 A9 1.99190 -0.00068 -0.00111 -0.00200 -0.00313 1.98877 A10 1.78897 -0.00079 -0.00362 -0.00104 -0.00465 1.78432 A11 2.03415 0.00040 -0.00029 0.00102 0.00071 2.03486 A12 2.08642 0.00021 0.00248 0.00105 0.00353 2.08995 A13 1.81285 -0.00059 -0.00094 -0.00166 -0.00260 1.81025 A14 1.80218 0.00022 0.00107 0.00194 0.00302 1.80520 A15 1.89961 -0.00050 -0.00105 -0.00062 -0.00165 1.89796 A16 1.78426 -0.00002 -0.00304 -0.00072 -0.00374 1.78053 A17 2.08147 0.00071 0.00094 0.00211 0.00305 2.08452 A18 2.05070 0.00007 0.00266 -0.00108 0.00160 2.05230 A19 2.18077 0.00023 -0.00244 -0.00117 -0.00360 2.17717 A20 1.99129 -0.00096 -0.00039 -0.00172 -0.00212 1.98918 A21 2.11010 0.00027 0.00166 0.00311 0.00477 2.11487 A22 1.91303 0.00033 0.00101 -0.00053 0.00049 1.91351 A23 1.94513 -0.00012 -0.00306 -0.00023 -0.00329 1.94184 A24 1.93507 -0.00085 0.00007 -0.00093 -0.00086 1.93421 A25 1.93959 0.00028 0.00280 0.00100 0.00380 1.94339 A26 1.88659 -0.00008 0.00022 -0.00056 -0.00034 1.88625 A27 1.89576 -0.00013 0.00058 -0.00048 0.00010 1.89586 A28 1.91872 -0.00019 0.00021 0.00027 0.00042 1.91914 A29 2.26293 0.00026 -0.00108 0.00107 -0.00004 2.26289 A30 2.18339 -0.00030 0.00049 -0.00068 -0.00022 2.18317 A31 1.82766 0.00004 0.00003 -0.00024 -0.00021 1.82745 A32 2.01497 -0.00020 -0.00037 -0.00025 -0.00068 2.01429 A33 2.12923 0.00004 0.00009 0.00031 0.00030 2.12953 A34 2.12882 0.00016 -0.00064 -0.00006 -0.00082 2.12800 A35 2.12164 0.00005 0.00043 -0.00007 0.00036 2.12200 A36 1.83613 -0.00004 0.00012 -0.00014 -0.00002 1.83611 A37 1.95313 0.00142 0.00392 0.00443 0.00834 1.96147 A38 1.92538 -0.00100 -0.00390 0.00182 -0.00213 1.92325 A39 1.80768 -0.00008 -0.00074 -0.00210 -0.00282 1.80486 A40 1.92065 0.00004 0.00026 -0.00059 -0.00036 1.92029 A41 1.95315 -0.00055 -0.00032 -0.00287 -0.00318 1.94997 A42 1.90073 0.00013 0.00066 -0.00081 -0.00017 1.90056 A43 1.89967 0.00014 -0.00030 0.00035 0.00004 1.89971 A44 1.82522 0.00015 0.00017 0.00082 0.00097 1.82619 A45 1.94652 -0.00009 0.00175 -0.00037 0.00139 1.94791 A46 2.00390 -0.00019 0.00209 -0.00065 0.00145 2.00535 A47 1.88647 -0.00008 -0.00228 0.00028 -0.00200 1.88446 A48 1.90274 0.00008 -0.00121 -0.00045 -0.00165 1.90109 A49 1.91282 0.00037 0.00182 -0.00050 0.00132 1.91414 A50 1.85469 -0.00014 0.00034 -0.00015 0.00017 1.85486 A51 1.87632 -0.00002 -0.00085 0.00089 0.00005 1.87637 A52 1.96569 -0.00031 -0.00268 -0.00076 -0.00342 1.96227 A53 1.90693 0.00015 0.00075 0.00135 0.00209 1.90902 A54 1.94458 -0.00004 0.00070 -0.00081 -0.00010 1.94449 A55 1.99995 0.00005 -0.00076 -0.00029 -0.00104 1.99891 A56 1.97060 -0.00006 0.00010 -0.00077 -0.00067 1.96993 A57 1.95016 -0.00004 0.00036 -0.00063 -0.00028 1.94988 A58 1.75365 -0.00005 0.00006 0.00064 0.00069 1.75434 A59 1.88447 0.00001 -0.00002 0.00061 0.00060 1.88506 A60 1.89262 0.00009 0.00026 0.00066 0.00093 1.89354 A61 1.95520 -0.00005 0.00026 0.00060 0.00086 1.95606 A62 1.87667 -0.00025 0.00008 -0.00037 -0.00030 1.87637 A63 1.94923 0.00005 0.00027 -0.00007 0.00020 1.94943 A64 1.75892 0.00029 0.00047 0.00009 0.00054 1.75946 A65 1.96135 -0.00007 -0.00064 -0.00032 -0.00094 1.96040 A66 1.95261 0.00005 -0.00041 0.00008 -0.00031 1.95230 A67 2.27487 -0.00002 -0.00089 0.00028 -0.00064 2.27422 A68 1.86920 -0.00004 0.00012 0.00002 0.00014 1.86934 A69 2.13876 0.00006 0.00074 -0.00028 0.00048 2.13924 A70 2.10981 0.00004 -0.00005 -0.00007 -0.00011 2.10970 A71 2.18737 -0.00001 0.00013 0.00018 0.00031 2.18768 A72 1.98600 -0.00003 -0.00008 -0.00011 -0.00020 1.98580 A73 1.91568 0.00003 -0.00012 0.00002 -0.00010 1.91558 A74 2.27047 -0.00005 0.00046 -0.00028 0.00017 2.27064 A75 2.09698 0.00003 -0.00031 0.00024 -0.00007 2.09691 A76 2.20735 0.00009 -0.00043 0.00042 0.00001 2.20736 A77 1.98354 0.00001 -0.00013 -0.00005 -0.00019 1.98336 A78 2.09229 -0.00010 0.00056 -0.00038 0.00018 2.09246 A79 1.97609 0.00002 -0.00017 0.00036 0.00019 1.97628 A80 2.10257 0.00005 -0.00026 -0.00013 -0.00040 2.10217 A81 2.20442 -0.00007 0.00046 -0.00023 0.00022 2.20464 D1 -2.06169 -0.00020 -0.00634 0.00527 -0.00108 -2.06277 D2 2.30063 0.00039 -0.00887 0.00514 -0.00372 2.29690 D3 0.03783 0.00039 -0.00674 0.00441 -0.00233 0.03550 D4 -3.13191 0.00022 0.00110 -0.00184 -0.00075 -3.13265 D5 -1.25840 0.00064 0.00446 -0.00216 0.00229 -1.25611 D6 1.01000 -0.00030 0.00245 -0.00274 -0.00026 1.00974 D7 2.75132 -0.00046 -0.00543 0.00844 0.00302 2.75434 D8 0.85113 -0.00051 -0.00661 0.00780 0.00117 0.85230 D9 -1.32575 0.00005 -0.00656 0.00965 0.00310 -1.32265 D10 -2.52533 0.00025 0.00761 -0.00121 0.00640 -2.51893 D11 -0.69485 -0.00034 0.00450 -0.00193 0.00257 -0.69228 D12 1.59812 -0.00027 0.00695 -0.00275 0.00420 1.60233 D13 -2.36480 0.00043 0.04818 0.01308 0.06123 -2.30357 D14 2.07620 0.00007 0.04821 0.01376 0.06199 2.13818 D15 -0.23604 0.00018 0.04827 0.01248 0.06077 -0.17527 D16 0.93465 -0.00068 -0.00325 -0.00934 -0.01259 0.92205 D17 2.70157 -0.00020 -0.00167 -0.00778 -0.00945 2.69212 D18 -1.30076 -0.00022 -0.00357 -0.00652 -0.01008 -1.31084 D19 -1.33341 -0.00039 0.00936 -0.00917 0.00016 -1.33325 D20 3.09274 -0.00025 0.01251 -0.00849 0.00403 3.09677 D21 0.90127 -0.00020 0.00925 -0.00802 0.00125 0.90252 D22 0.84188 -0.00010 -0.03153 0.00242 -0.02912 0.81276 D23 2.71236 -0.00005 -0.03164 0.00377 -0.02787 2.68449 D24 -1.27528 0.00058 -0.03004 0.00324 -0.02678 -1.30206 D25 -1.96467 0.00045 0.04660 0.02865 0.07526 -1.88942 D26 2.43982 0.00102 0.04827 0.03006 0.07832 2.51814 D27 0.12585 0.00002 0.04763 0.02867 0.07630 0.20215 D28 1.33691 0.00015 -0.03352 -0.01289 -0.04640 1.29050 D29 -0.80768 -0.00017 -0.03373 -0.01654 -0.05027 -0.85795 D30 -2.83940 0.00017 -0.03228 -0.01531 -0.04761 -2.88701 D31 1.47138 -0.00011 -0.00016 -0.00458 -0.00473 1.46665 D32 -2.81806 -0.00018 -0.00051 -0.00448 -0.00500 -2.82306 D33 -0.67906 -0.00013 0.00017 -0.00466 -0.00450 -0.68356 D34 -1.19628 0.00005 -0.00254 0.00045 -0.00209 -1.19837 D35 -3.11325 -0.00013 -0.00325 0.00026 -0.00298 -3.11623 D36 1.02150 -0.00004 -0.00297 0.00046 -0.00251 1.01899 D37 -2.55898 0.00001 -0.00476 0.00511 0.00036 -2.55863 D38 -0.40946 -0.00005 -0.00237 0.00501 0.00265 -0.40681 D39 1.64447 0.00008 -0.00282 0.00477 0.00196 1.64643 D40 2.08236 -0.00013 0.00156 -0.00584 -0.00428 2.07807 D41 -0.04617 0.00011 0.00354 -0.00455 -0.00102 -0.04719 D42 -2.13005 0.00024 0.00297 -0.00399 -0.00102 -2.13108 D43 0.44709 0.00014 0.01696 -0.00302 0.01392 0.46101 D44 -1.59135 -0.00002 0.01567 -0.00390 0.01177 -1.57958 D45 2.56396 0.00006 0.01753 -0.00310 0.01443 2.57839 D46 -2.86269 0.00017 0.01141 -0.00176 0.00965 -2.85304 D47 1.38205 0.00000 0.01013 -0.00264 0.00750 1.38955 D48 -0.74582 0.00009 0.01199 -0.00184 0.01017 -0.73566 D49 -0.16940 0.00007 -0.00579 0.00220 -0.00357 -0.17297 D50 3.00105 0.00003 -0.00416 0.00167 -0.00247 2.99858 D51 3.11427 0.00007 -0.00116 0.00120 0.00004 3.11431 D52 0.00154 0.00004 0.00047 0.00067 0.00114 0.00267 D53 -3.00589 -0.00013 0.00484 -0.00318 0.00169 -3.00421 D54 0.15009 -0.00004 0.00317 -0.00249 0.00070 0.15079 D55 0.00205 -0.00008 0.00037 -0.00205 -0.00169 0.00037 D56 -3.12515 0.00001 -0.00130 -0.00136 -0.00267 -3.12782 D57 -3.09024 0.00008 0.00163 0.00086 0.00248 -3.08776 D58 0.01863 0.00012 -0.00023 0.00146 0.00122 0.01985 D59 -0.09862 0.00001 -0.00710 0.00086 -0.00620 -0.10482 D60 3.01025 0.00005 -0.00897 0.00147 -0.00746 3.00280 D61 -0.03861 -0.00007 -0.00087 -0.00184 -0.00271 -0.04132 D62 3.10762 -0.00012 -0.00189 -0.00078 -0.00268 3.10494 D63 -3.03028 0.00001 0.00769 -0.00188 0.00585 -3.02442 D64 0.11595 -0.00005 0.00667 -0.00082 0.00588 0.12184 D65 -3.13584 -0.00002 -0.00161 0.00141 -0.00021 -3.13605 D66 0.00700 0.00008 0.00068 -0.00004 0.00064 0.00764 D67 0.02554 -0.00003 0.00061 0.00115 0.00176 0.02730 D68 -3.12095 0.00003 0.00168 0.00003 0.00173 -3.11922 D69 0.00557 -0.00005 0.00131 -0.00200 -0.00069 0.00488 D70 -3.12412 -0.00000 0.00006 -0.00107 -0.00102 -3.12514 D71 -0.00469 0.00008 -0.00103 0.00250 0.00148 -0.00321 D72 3.12151 -0.00001 0.00075 0.00177 0.00253 3.12403 D73 0.70960 0.00050 -0.00816 0.00819 0.00003 0.70962 D74 2.77024 0.00037 -0.00820 0.00719 -0.00103 2.76921 D75 -1.34213 0.00022 -0.00862 0.00662 -0.00203 -1.34416 D76 2.85687 0.00023 -0.01034 0.01318 0.00287 2.85973 D77 -1.36568 0.00010 -0.01037 0.01219 0.00181 -1.36387 D78 0.80514 -0.00005 -0.01080 0.01161 0.00082 0.80595 D79 -1.31050 0.00005 -0.00957 0.00982 0.00028 -1.31022 D80 0.75014 -0.00008 -0.00960 0.00883 -0.00078 0.74936 D81 2.92095 -0.00023 -0.01002 0.00825 -0.00177 2.91918 D82 2.81239 -0.00010 -0.00021 -0.00399 -0.00420 2.80819 D83 0.69483 -0.00002 0.00001 -0.00333 -0.00332 0.69151 D84 -1.28546 -0.00011 -0.00030 -0.00455 -0.00485 -1.29031 D85 -1.39030 0.00007 0.00068 -0.00337 -0.00269 -1.39299 D86 2.77532 0.00015 0.00090 -0.00271 -0.00181 2.77352 D87 0.79504 0.00006 0.00059 -0.00393 -0.00334 0.79170 D88 0.72872 -0.00011 -0.00176 -0.00378 -0.00554 0.72318 D89 -1.38885 -0.00003 -0.00155 -0.00312 -0.00466 -1.39350 D90 2.91405 -0.00012 -0.00185 -0.00434 -0.00619 2.90787 D91 -1.51277 0.00007 -0.00378 0.00234 -0.00144 -1.51421 D92 0.47793 -0.00009 -0.00334 0.00219 -0.00116 0.47677 D93 2.55917 0.00010 -0.00384 0.00220 -0.00164 2.55753 D94 2.67588 -0.00012 -0.00468 0.00349 -0.00119 2.67469 D95 -1.61660 -0.00028 -0.00425 0.00334 -0.00092 -1.61751 D96 0.46464 -0.00009 -0.00475 0.00335 -0.00140 0.46324 D97 0.52593 -0.00006 -0.00422 0.00289 -0.00133 0.52460 D98 2.51664 -0.00021 -0.00378 0.00274 -0.00105 2.51559 D99 -1.68531 -0.00002 -0.00428 0.00275 -0.00153 -1.68684 D100 -0.78092 -0.00001 0.00343 0.00152 0.00495 -0.77597 D101 -2.83020 0.00002 0.00290 0.00095 0.00385 -2.82635 D102 1.36545 -0.00009 0.00356 0.00123 0.00479 1.37024 D103 1.35738 -0.00000 0.00262 0.00119 0.00381 1.36118 D104 -0.69191 0.00002 0.00209 0.00062 0.00271 -0.68920 D105 -2.77944 -0.00008 0.00275 0.00090 0.00365 -2.77580 D106 -2.95176 0.00002 0.00271 0.00238 0.00509 -2.94666 D107 1.28214 0.00004 0.00218 0.00181 0.00400 1.28614 D108 -0.80539 -0.00007 0.00285 0.00209 0.00493 -0.80046 D109 -0.00443 0.00001 -0.00111 0.00078 -0.00032 -0.00476 D110 3.12663 -0.00004 -0.00000 -0.00004 -0.00003 3.12659 D111 -3.11993 -0.00002 0.00039 0.00030 0.00069 -3.11924 D112 0.01113 -0.00007 0.00151 -0.00053 0.00098 0.01211 D113 -0.03559 0.00001 0.00210 -0.00277 -0.00066 -0.03626 D114 3.11896 0.00007 0.00073 -0.00175 -0.00102 3.11794 D115 3.10469 -0.00009 -0.00031 -0.00125 -0.00155 3.10314 D116 -0.02394 -0.00003 -0.00167 -0.00023 -0.00191 -0.02585 Item Value Threshold Converged? Maximum Force 0.001956 0.002500 YES RMS Force 0.000325 0.001667 YES Maximum Displacement 0.270093 0.010000 NO RMS Displacement 0.052064 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891577 0.000000 3 P 2.756730 5.364888 0.000000 4 O 1.596125 1.667400 4.081516 0.000000 5 O 1.626035 3.884820 1.661442 2.544570 0.000000 6 O 3.931197 1.600757 6.537963 2.467545 4.988678 7 O 1.583916 3.924387 3.267732 2.476148 2.562582 8 O 3.106039 1.592513 5.646043 2.555967 4.468055 9 O 3.284332 5.499224 1.586658 4.611499 2.555056 10 O 4.052904 6.352214 1.588924 5.081130 2.551741 11 O 8.677446 6.823819 10.652713 7.139625 9.030997 12 O 7.761562 5.641278 9.545361 6.234898 7.918508 13 O 5.108450 3.572750 7.095106 3.589772 5.455477 14 O 1.494994 3.152436 3.153897 2.591558 2.561241 15 O 3.704277 1.472561 5.667798 2.634762 4.208719 16 O 3.071523 5.948857 1.485915 4.520235 2.560281 17 O 7.975157 8.244338 9.518972 7.352785 8.533256 18 N 6.432901 5.533343 8.237949 5.133177 6.743961 19 N 4.779328 4.248989 6.967022 3.666405 5.564646 20 N 5.948058 6.201306 7.821504 5.350455 6.770631 21 N 7.854176 7.467133 9.426011 6.808391 8.134212 22 C 5.242110 2.658254 7.712246 3.698942 6.099919 23 C 6.365685 4.968263 8.222805 4.905156 6.627028 24 C 5.558987 3.316296 7.692928 3.975879 6.032871 25 C 7.345323 5.441302 9.434406 5.789605 7.796767 26 C 7.089582 4.814407 9.174828 5.503092 7.515021 27 C 5.843085 5.265665 7.775894 4.689310 6.365339 28 C 6.934129 7.046917 8.639704 6.205843 7.540834 29 C 6.822866 6.565197 8.559913 5.848721 7.289521 30 C 4.906965 4.921273 7.030712 4.161459 5.841791 31 C 7.618536 6.917446 9.221636 6.418045 7.815967 32 H 2.131870 4.803798 2.815928 3.329911 2.641864 33 H 2.684396 2.157466 4.989225 2.668082 4.022567 34 H 4.568962 6.989564 2.144096 5.589510 3.126467 35 H 2.851335 4.871151 2.142065 4.166336 2.614950 36 H 9.013808 7.306098 11.019909 7.513156 9.425355 37 H 7.812703 5.568905 9.541225 6.325041 7.938096 38 H 4.126681 3.258249 6.464197 2.832068 4.965473 39 H 5.690587 2.853815 8.129040 4.239220 6.558932 40 H 5.900359 3.497217 8.464166 4.390612 6.870985 41 H 6.855232 5.601683 8.425790 5.462178 6.868746 42 H 5.384036 3.160891 7.300222 3.889519 5.667184 43 H 7.263729 5.326119 9.548553 5.724979 7.926590 44 H 7.653066 5.127877 9.881959 6.065629 8.225621 45 H 4.320447 4.489182 6.581973 3.759787 5.474374 46 H 8.382884 7.563969 9.870252 7.143819 8.453257 6 7 8 9 10 6 O 0.000000 7 O 4.474643 0.000000 8 O 2.485741 3.986264 0.000000 9 O 6.905136 4.193599 5.538163 0.000000 10 O 7.496409 4.575438 6.896929 2.468181 0.000000 11 O 5.602717 8.897013 8.062141 11.414558 10.983894 12 O 4.923035 8.444834 7.039891 10.034196 9.763540 13 O 2.736115 5.499183 4.990844 7.825608 7.557105 14 O 4.458670 2.651589 2.741409 2.942409 4.580876 15 O 2.615524 5.008733 2.651704 5.600391 6.391639 16 O 6.919653 2.836247 6.029298 2.653795 2.630483 17 O 7.216223 6.880202 8.809717 10.825895 10.141345 18 N 4.452603 6.272799 6.742374 9.275522 8.626938 19 N 3.181120 4.324812 5.030161 7.946966 7.761921 20 N 5.263981 4.878397 6.593679 8.973059 8.686988 21 N 6.362846 7.285126 8.501402 10.666549 9.769017 22 C 1.449664 5.848773 3.642000 8.051737 8.511097 23 C 3.958547 6.560206 6.329091 9.076802 8.566073 24 C 2.477834 6.213376 4.681944 8.162560 8.221891 25 C 4.204128 7.608054 6.667419 10.148098 9.876630 26 C 3.816523 7.660636 6.085154 9.673590 9.611448 27 C 4.154937 5.412299 6.241352 8.859312 8.354705 28 C 6.010412 5.956938 7.663470 9.884915 9.306049 29 C 5.467409 6.137986 7.441790 9.769627 9.088414 30 C 3.996563 4.044884 5.346113 8.063852 7.966920 31 C 5.836349 7.312421 8.110989 10.369742 9.489068 32 H 5.450794 0.990685 4.806876 3.866802 4.131433 33 H 3.337149 3.690025 0.988451 4.724882 6.311168 34 H 8.009003 4.791410 7.555691 3.268349 0.973043 35 H 6.316131 3.901562 4.718436 0.981658 3.309513 36 H 5.983850 9.069007 8.468576 11.865035 11.390003 37 H 5.057341 8.657550 6.940383 9.886028 9.744217 38 H 2.225423 3.980613 4.149936 7.306431 7.293890 39 H 2.095906 6.483465 3.628984 8.265918 8.943059 40 H 2.007285 6.270985 4.228533 8.884659 9.320556 41 H 4.804377 7.132392 7.066879 9.302347 8.567469 42 H 2.868435 6.278536 4.629269 7.643677 7.724768 43 H 3.888663 7.397618 6.353199 10.254282 10.149673 44 H 4.062238 8.254791 6.207077 10.269361 10.415573 45 H 3.747251 3.409654 4.627672 7.492594 7.689241 46 H 6.524865 8.193114 8.852735 10.998103 10.005415 11 12 13 14 15 11 O 0.000000 12 O 2.698082 0.000000 13 O 3.604077 3.097522 0.000000 14 O 9.668885 8.550623 6.146819 0.000000 15 O 6.896191 5.170896 3.814575 3.822035 0.000000 16 O 11.089267 10.304946 7.587350 3.549948 6.558498 17 O 7.189331 8.846462 6.448721 9.233253 9.335672 18 N 3.201802 4.300372 2.333529 7.688747 6.057819 19 N 5.105334 5.734625 2.854915 5.941751 5.302895 20 N 6.854359 7.973138 5.188710 7.091773 7.430608 21 N 4.561463 6.320997 4.564151 9.204569 8.165017 22 C 4.553212 3.757316 2.433625 5.759742 3.019508 23 C 2.478946 2.880343 1.418459 7.490176 5.193665 24 C 3.651890 2.455901 1.444333 6.306377 3.249539 25 C 1.402252 2.379123 2.345222 8.296693 5.607648 26 C 2.449597 1.412378 2.394336 7.848522 4.650574 27 C 4.311824 5.378197 2.852848 7.101961 6.097502 28 C 6.341618 7.802093 5.286829 8.190106 8.126254 29 C 4.996602 6.479206 4.182521 8.131037 7.449906 30 C 6.334305 7.103768 4.209369 6.012635 6.167492 31 C 3.461532 5.087476 3.660618 8.939606 7.419719 32 H 9.751377 9.284353 6.349181 2.991273 5.782705 33 H 8.884430 7.771731 5.645705 1.918822 3.011370 34 H 11.242734 10.199483 7.899327 5.247802 7.130269 35 H 11.131351 9.755027 7.541895 2.136118 5.050877 36 H 0.969927 3.654275 4.068735 10.058164 7.539139 37 H 3.624519 0.969839 3.599984 8.467594 4.874305 38 H 5.075780 5.238012 2.271057 5.211417 4.294139 39 H 5.173791 4.007089 3.363928 5.958357 2.883289 40 H 4.239568 4.084984 2.834875 6.456182 4.068825 41 H 2.622118 2.690840 2.088153 8.016488 5.602118 42 H 4.422775 2.565270 2.057628 6.034864 2.633178 43 H 2.078461 3.316547 2.685164 8.161518 5.735039 44 H 2.896573 2.086605 3.305876 8.260500 4.965735 45 H 7.062443 7.563014 4.626601 5.259895 5.859825 46 H 3.188275 4.878217 4.103450 9.698450 7.891934 16 17 18 19 20 16 O 0.000000 17 O 8.938913 0.000000 18 N 8.412395 4.605477 0.000000 19 N 6.879604 4.076045 2.490145 0.000000 20 N 7.279309 2.306677 4.098879 2.381797 0.000000 21 N 9.312022 3.062345 2.255992 3.568774 3.770537 22 C 8.211639 7.660697 4.259989 3.745751 5.977971 23 C 8.634875 6.021382 1.450551 3.192443 5.251610 24 C 8.320408 7.630974 3.536076 3.874353 6.243023 25 C 9.865996 6.725385 2.524091 3.983224 5.982708 26 C 9.796181 8.003809 3.694216 4.713676 6.953924 27 C 7.738422 3.606214 1.374589 1.369602 2.740502 28 C 8.176456 1.217618 3.610471 2.859635 1.431486 29 C 8.343431 2.386664 2.219000 2.414944 2.426885 30 C 6.655729 3.470500 3.658866 1.379610 1.287561 31 C 9.314130 4.272584 1.396354 3.545917 4.501273 32 H 2.013917 7.307801 7.021903 5.154658 5.445815 33 H 5.382090 9.255854 7.379358 5.608089 7.017809 34 H 2.672254 9.907633 8.723602 7.901775 8.613176 35 H 2.998772 10.682835 9.093307 7.620906 8.704891 36 H 11.338590 6.593500 3.110882 5.025723 6.492013 37 H 10.407088 9.663430 5.128446 6.336360 8.646477 38 H 6.545469 5.084379 2.804394 1.014032 3.282016 39 H 8.730981 8.726310 5.298718 4.810378 6.996280 40 H 8.818067 7.182716 4.099203 3.545347 5.593622 41 H 8.940152 6.617820 2.070859 4.104199 6.061057 42 H 8.101716 8.464146 4.318988 4.641049 7.020776 43 H 9.855007 6.262193 2.666980 3.550586 5.408548 44 H 10.495154 8.600811 4.548912 5.314449 7.487444 45 H 6.147791 4.364271 4.541866 2.073243 2.060519 46 H 10.066041 5.193911 2.157156 4.538659 5.580134 21 22 23 24 25 21 N 0.000000 22 C 6.329637 0.000000 23 C 3.633152 3.420700 0.000000 24 C 5.771417 1.531911 2.344519 0.000000 25 C 4.388651 3.215203 1.543351 2.376053 0.000000 26 C 5.783170 2.559225 2.367975 1.547289 1.536209 27 C 2.263738 4.342046 2.557034 4.057606 3.459960 28 C 2.583786 6.469164 4.974246 6.456764 5.721868 29 C 1.383695 5.678311 3.640169 5.398884 4.448656 30 C 4.073920 4.804975 4.543934 5.166156 5.274494 31 C 1.304744 5.596855 2.526349 4.810638 3.334032 32 H 7.881121 6.815946 7.369240 7.115775 8.491868 33 H 9.079031 4.541208 7.015408 5.444294 7.486973 34 H 9.658573 9.036047 8.801499 8.699729 10.183537 35 H 10.565614 7.495615 8.854545 7.764388 9.818928 36 H 4.021814 5.050216 2.836599 4.311077 1.936747 37 H 7.218820 3.880766 3.681731 2.692237 3.233274 38 H 4.352607 2.913124 3.034385 3.127560 3.796944 39 H 7.391884 1.093851 4.337000 2.165834 3.947402 40 H 5.970537 1.092313 3.468510 2.186016 2.970504 41 H 3.956295 4.234705 1.096674 2.907318 2.163905 42 H 6.573550 2.157760 3.072742 1.094056 3.286283 43 H 4.322458 2.981880 2.154879 2.690943 1.100633 44 H 6.534904 2.638778 3.346739 2.213046 2.197445 45 H 5.156879 4.795934 5.222873 5.403057 5.891611 46 H 2.132359 6.110063 2.794715 5.127885 3.444462 26 27 28 29 30 26 C 0.000000 27 C 4.532172 0.000000 28 C 6.917229 2.470109 0.000000 29 C 5.709360 1.383974 1.465806 0.000000 30 C 6.037099 2.323940 2.374346 2.707887 0.000000 31 C 4.689848 2.194032 3.576906 2.136295 4.443530 32 H 8.563708 6.158683 6.488961 6.763614 4.775145 33 H 6.903672 6.838120 8.139247 7.993659 5.811441 34 H 10.050514 8.413114 9.162673 9.012762 8.022298 35 H 9.296046 8.631653 9.699909 9.602791 7.725694 36 H 3.259370 4.103551 5.850877 4.552885 6.134966 37 H 1.952006 6.129213 8.581911 7.299931 7.692405 38 H 4.201878 2.092015 3.868520 3.334672 2.100279 39 H 2.954991 5.434422 7.538911 6.765846 5.802767 40 H 2.708115 4.077989 6.038571 5.304987 4.520622 41 H 2.748566 3.344157 5.650041 4.247674 5.427794 42 H 2.197043 4.878793 7.281243 6.227395 5.900317 43 H 2.154968 3.198294 5.256920 4.154087 4.712731 44 H 1.100160 5.252148 7.525874 6.403856 6.553429 45 H 6.440235 3.283170 3.368239 3.796545 1.090311 46 H 4.755618 3.222006 4.605785 3.194126 5.507801 31 32 33 34 35 31 C 0.000000 32 H 7.975036 0.000000 33 H 8.728330 4.370366 0.000000 34 H 9.471837 4.233102 7.002119 0.000000 35 H 10.261555 3.733904 3.851602 4.104092 0.000000 36 H 3.086970 9.910684 9.297572 11.587469 11.584186 37 H 5.995518 9.489976 7.639452 10.255892 9.586180 38 H 4.076196 4.891340 4.761551 7.549005 6.926628 39 H 6.613961 7.436784 4.532086 9.554360 7.645598 40 H 5.343292 7.255987 5.176499 9.784622 8.311194 41 H 2.709724 7.870604 7.688273 8.776248 9.174451 42 H 5.565381 7.125649 5.276877 8.277226 7.278685 43 H 3.526479 8.316652 7.224515 10.453590 9.852041 44 H 5.516380 9.194436 7.090906 10.903175 9.808711 45 H 5.456066 4.173970 5.023840 7.809508 7.070309 46 H 1.082454 8.843077 9.480809 9.991163 10.928727 36 37 38 39 40 36 H 0.000000 37 H 4.584666 0.000000 38 H 5.181205 5.721328 0.000000 39 H 5.757163 3.885124 3.950420 0.000000 40 H 4.575622 4.373506 2.931590 1.778613 0.000000 41 H 3.094333 3.496851 3.949215 5.042063 4.424114 42 H 5.177975 2.457970 3.804564 2.408954 3.069910 43 H 2.210844 4.064288 3.449282 3.770226 2.389534 44 H 3.635610 2.331599 4.787296 2.722105 2.595076 45 H 6.944512 8.046632 2.359766 5.683663 4.589040 46 H 2.852945 5.810590 4.956612 7.055263 5.906504 41 42 43 44 45 41 H 0.000000 42 H 3.336233 0.000000 43 H 3.049387 3.751005 0.000000 44 H 3.811855 2.811458 2.431934 0.000000 45 H 6.132531 6.047287 5.290392 6.871148 0.000000 46 H 2.600429 5.800020 3.881988 5.601751 6.501566 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.954803 0.102450 -0.493110 2 15 0 1.057294 -1.975400 -1.158858 3 15 0 4.951904 0.797187 1.275642 4 8 0 1.494638 -0.539368 -0.433073 5 8 0 3.438463 0.146943 1.058689 6 8 0 -0.433969 -1.570052 -1.576288 7 8 0 2.646737 1.603042 -0.895734 8 8 0 1.823262 -1.927056 -2.554227 9 8 0 5.930037 -0.364879 0.817012 10 8 0 5.137305 0.782134 2.853641 11 8 0 -5.408885 -1.664067 0.998943 12 8 0 -3.560673 -3.500480 1.699906 13 8 0 -1.859561 -1.107464 0.712822 14 8 0 3.927285 -0.680600 -1.315374 15 8 0 1.200544 -3.153599 -0.287214 16 8 0 5.009062 2.113477 0.588576 17 8 0 -3.343071 4.986464 -0.786923 18 7 0 -3.279827 0.727039 0.963425 19 7 0 -1.665194 1.272354 -0.852178 20 7 0 -1.778354 3.519024 -1.634884 21 7 0 -4.267481 2.751317 1.091252 22 6 0 -1.555446 -2.445241 -1.297252 23 6 0 -3.133141 -0.698936 1.185183 24 6 0 -1.936404 -2.450299 0.186526 25 6 0 -4.136667 -1.582919 0.414831 26 6 0 -3.390095 -2.925502 0.421190 27 6 0 -2.686781 1.533913 0.021753 28 6 0 -2.861077 3.868500 -0.766133 29 6 0 -3.294247 2.774453 0.107944 30 6 0 -1.262482 2.339342 -1.628506 31 6 0 -4.234789 1.540627 1.576554 32 1 0 3.403410 2.182402 -0.625094 33 1 0 2.787645 -1.750949 -2.427782 34 1 0 5.091581 1.680670 3.224256 35 1 0 5.636600 -0.751562 -0.036231 36 1 0 -5.922698 -0.894130 0.709198 37 1 0 -3.075595 -4.339777 1.729334 38 1 0 -1.147391 0.400815 -0.828480 39 1 0 -1.332105 -3.463008 -1.630086 40 1 0 -2.355795 -2.037464 -1.918788 41 1 0 -3.244878 -0.887533 2.259725 42 1 0 -1.221104 -3.063301 0.742881 43 1 0 -4.187035 -1.216399 -0.621759 44 1 0 -3.744716 -3.595151 -0.376410 45 1 0 -0.424664 2.109138 -2.287175 46 1 0 -4.849909 1.154961 2.379421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1672358 0.0770913 0.0628058 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4171.1972379511 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50627022 A.U. after 12 cycles Convg = 0.4403D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002202094 RMS 0.000314787 Step number 58 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.01D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.01989 0.00258 0.00379 0.00470 0.00641 Eigenvalues --- 0.00899 0.01022 0.01187 0.01250 0.01391 Eigenvalues --- 0.01489 0.01545 0.02015 0.02162 0.02320 Eigenvalues --- 0.02397 0.02459 0.02488 0.02754 0.02865 Eigenvalues --- 0.03028 0.03301 0.03663 0.04023 0.04372 Eigenvalues --- 0.04509 0.04975 0.05364 0.05388 0.05464 Eigenvalues --- 0.05605 0.05633 0.05762 0.05926 0.06110 Eigenvalues --- 0.06638 0.07006 0.07571 0.07637 0.08080 Eigenvalues --- 0.08977 0.09713 0.12024 0.12398 0.12920 Eigenvalues --- 0.13842 0.14053 0.14530 0.15260 0.15503 Eigenvalues --- 0.15674 0.15757 0.15868 0.15981 0.16020 Eigenvalues --- 0.16069 0.16190 0.16208 0.16470 0.16743 Eigenvalues --- 0.17008 0.17294 0.17571 0.17990 0.18516 Eigenvalues --- 0.20044 0.20462 0.21197 0.22054 0.22399 Eigenvalues --- 0.22696 0.23147 0.23903 0.24351 0.24874 Eigenvalues --- 0.24932 0.24998 0.25208 0.25316 0.25680 Eigenvalues --- 0.26869 0.27370 0.27924 0.29260 0.30155 Eigenvalues --- 0.32661 0.33917 0.34098 0.34237 0.34275 Eigenvalues --- 0.34306 0.34431 0.35564 0.37834 0.39414 Eigenvalues --- 0.40005 0.41052 0.41671 0.42601 0.44210 Eigenvalues --- 0.45614 0.46802 0.49538 0.51041 0.51079 Eigenvalues --- 0.51506 0.51885 0.54338 0.54981 0.56395 Eigenvalues --- 0.57466 0.58660 0.61286 0.62815 0.65620 Eigenvalues --- 0.68319 0.68907 0.74590 0.76838 0.77959 Eigenvalues --- 0.80214 0.82614 0.92421 0.93996 0.95438 Eigenvalues --- 0.95788 0.98917 0.99680 1.00107 1.02092 Eigenvalues --- 1.05728 1.227881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.019894 Eigenvector: 1 R1 -0.01411 R2 -0.03651 R3 0.02934 R4 0.00162 R5 0.03791 R6 0.00508 R7 -0.01717 R8 -0.00015 R9 0.01465 R10 -0.01996 R11 -0.00039 R12 -0.00275 R13 -0.00809 R14 -0.02492 R15 0.00370 R16 0.00330 R17 0.00013 R18 0.00252 R19 -0.00162 R20 0.00485 R21 0.00007 R22 0.00585 R23 -0.01399 R24 -0.00058 R25 -0.01229 R26 0.00491 R27 -0.00363 R28 0.00097 R29 -0.01387 R30 0.00021 R31 0.00815 R32 0.00495 R33 0.00190 R34 0.00116 R35 -0.00256 R36 -0.00203 R37 -0.00087 R38 -0.00132 R39 0.00053 R40 0.00425 R41 0.00383 R42 0.00478 R43 -0.00210 R44 -0.00044 R45 -0.00431 R46 0.00223 R47 0.00081 R48 -0.00048 A1 0.04199 A2 -0.03917 A3 -0.02046 A4 0.00350 A5 0.02856 A6 -0.00968 A7 -0.03327 A8 -0.01142 A9 0.01920 A10 0.02560 A11 -0.00078 A12 -0.00512 A13 0.02188 A14 -0.00703 A15 -0.01309 A16 -0.03142 A17 0.01813 A18 0.01050 A19 -0.07028 A20 0.03158 A21 -0.01185 A22 -0.02330 A23 -0.00514 A24 0.01524 A25 -0.00642 A26 -0.00137 A27 0.00366 A28 -0.00242 A29 -0.00772 A30 0.01085 A31 -0.00068 A32 0.00681 A33 -0.01447 A34 0.00124 A35 -0.00656 A36 0.00091 A37 -0.02509 A38 0.02214 A39 0.00723 A40 -0.01721 A41 0.00991 A42 0.00587 A43 -0.01181 A44 -0.01271 A45 0.00038 A46 0.02233 A47 0.01271 A48 -0.01170 A49 -0.00253 A50 0.00543 A51 0.00347 A52 -0.01741 A53 0.00659 A54 0.00510 A55 -0.00833 A56 -0.00163 A57 0.00201 A58 -0.00502 A59 0.00540 A60 0.00791 A61 0.00431 A62 -0.00967 A63 -0.00247 A64 -0.00303 A65 0.00257 A66 0.00800 A67 0.00144 A68 0.00114 A69 -0.00278 A70 -0.00178 A71 -0.00054 A72 0.00231 A73 -0.00119 A74 0.00179 A75 -0.00099 A76 0.00055 A77 0.00491 A78 -0.00555 A79 -0.00016 A80 0.00119 A81 -0.00084 D1 0.27809 D2 0.27441 D3 0.32955 D4 -0.15566 D5 -0.18154 D6 -0.17186 D7 0.21141 D8 0.17923 D9 0.14457 D10 -0.30295 D11 -0.28781 D12 -0.29006 D13 0.00302 D14 0.01844 D15 0.00344 D16 -0.08072 D17 -0.11184 D18 -0.09286 D19 0.01347 D20 0.04262 D21 0.04137 D22 0.11045 D23 0.09935 D24 0.09855 D25 0.05546 D26 0.04410 D27 0.03973 D28 -0.02658 D29 -0.00278 D30 -0.02328 D31 0.05961 D32 0.04646 D33 0.05718 D34 0.00241 D35 0.00918 D36 0.00733 D37 -0.07620 D38 -0.06344 D39 -0.08457 D40 0.04142 D41 0.06052 D42 0.04993 D43 -0.00991 D44 0.00054 D45 -0.00880 D46 0.01179 D47 0.02224 D48 0.01290 D49 0.00787 D50 0.01558 D51 -0.01156 D52 -0.00384 D53 -0.01485 D54 -0.02916 D55 0.00147 D56 -0.01284 D57 0.04073 D58 0.03204 D59 -0.00345 D60 -0.01213 D61 -0.03102 D62 -0.01027 D63 0.01468 D64 0.03543 D65 -0.01115 D66 -0.00753 D67 0.01948 D68 -0.00242 D69 -0.00402 D70 0.03594 D71 0.00155 D72 0.01688 D73 -0.11756 D74 -0.12331 D75 -0.12416 D76 -0.11924 D77 -0.12499 D78 -0.12585 D79 -0.11700 D80 -0.12275 D81 -0.12361 D82 0.03016 D83 0.03949 D84 0.03106 D85 0.01943 D86 0.02876 D87 0.02033 D88 0.04238 D89 0.05171 D90 0.04328 D91 -0.02152 D92 -0.03255 D93 -0.02378 D94 -0.01191 D95 -0.02293 D96 -0.01416 D97 -0.01151 D98 -0.02253 D99 -0.01376 D100 0.00986 D101 0.01010 D102 0.00525 D103 -0.00395 D104 -0.00371 D105 -0.00856 D106 0.00255 D107 0.00279 D108 -0.00206 D109 0.00500 D110 -0.03033 D111 0.01191 D112 -0.02343 D113 -0.02998 D114 0.01351 D115 -0.03379 D116 0.00970 DIIS coeff's: 1.37674 -0.14372 -0.36191 -0.10928 0.16802 DIIS coeff's: -0.01479 0.34236 -0.22309 -0.01997 -0.01437 Cosine: 0.925 > 0.500 Length: 1.411 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01850316 RMS(Int)= 0.00012417 Iteration 2 RMS(Cart)= 0.00023381 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01624 0.00038 0.00118 -0.00024 0.00095 3.01719 R2 3.07276 -0.00060 -0.00062 0.00111 0.00049 3.07325 R3 2.99317 0.00019 -0.00083 -0.00049 -0.00132 2.99185 R4 2.82513 0.00064 0.00027 0.00028 0.00055 2.82568 R5 3.15093 0.00220 0.00293 0.00117 0.00411 3.15504 R6 3.02499 0.00015 0.00010 0.00074 0.00084 3.02584 R7 3.00941 -0.00044 -0.00038 -0.00091 -0.00129 3.00812 R8 2.78274 -0.00025 -0.00000 -0.00017 -0.00017 2.78256 R9 3.13967 -0.00034 -0.00091 -0.00072 -0.00163 3.13804 R10 2.99835 0.00006 0.00180 0.00008 0.00188 3.00023 R11 3.00263 -0.00078 -0.00005 -0.00045 -0.00050 3.00213 R12 2.80797 -0.00022 -0.00047 0.00018 -0.00029 2.80769 R13 2.73947 -0.00047 -0.00133 -0.00143 -0.00277 2.73670 R14 1.87212 -0.00109 0.00027 -0.00040 -0.00013 1.87199 R15 1.86790 -0.00072 0.00170 -0.00014 0.00156 1.86946 R16 1.85507 0.00127 -0.00168 0.00093 -0.00075 1.85431 R17 1.83879 -0.00015 0.00024 -0.00025 -0.00001 1.83877 R18 2.64987 0.00022 -0.00003 0.00035 0.00032 2.65019 R19 1.83290 0.00007 -0.00005 0.00021 0.00015 1.83305 R20 2.66901 0.00039 -0.00014 0.00073 0.00060 2.66960 R21 1.83273 0.00004 -0.00008 0.00009 0.00000 1.83273 R22 2.68050 0.00045 -0.00000 0.00027 0.00027 2.68077 R23 2.72939 0.00049 -0.00005 0.00024 0.00018 2.72958 R24 2.30096 0.00002 0.00017 -0.00010 0.00007 2.30104 R25 2.74114 0.00008 -0.00012 0.00006 -0.00006 2.74109 R26 2.59760 -0.00008 -0.00028 0.00018 -0.00011 2.59748 R27 2.63873 -0.00003 0.00038 -0.00018 0.00020 2.63892 R28 2.58817 0.00008 -0.00018 0.00033 0.00015 2.58832 R29 2.60709 0.00008 0.00080 -0.00023 0.00056 2.60765 R30 1.91624 -0.00020 -0.00001 -0.00016 -0.00017 1.91608 R31 2.70512 -0.00012 -0.00026 0.00015 -0.00011 2.70501 R32 2.43314 0.00004 -0.00018 -0.00003 -0.00021 2.43292 R33 2.61481 -0.00014 0.00019 -0.00021 -0.00000 2.61480 R34 2.46561 -0.00003 -0.00022 0.00009 -0.00013 2.46548 R35 2.89489 0.00007 0.00014 -0.00078 -0.00063 2.89426 R36 2.06708 0.00012 0.00033 0.00010 0.00043 2.06750 R37 2.06417 0.00008 0.00011 0.00016 0.00026 2.06444 R38 2.91651 -0.00005 -0.00031 0.00010 -0.00020 2.91631 R39 2.07241 -0.00001 0.00010 0.00000 0.00011 2.07252 R40 2.92395 -0.00006 0.00046 0.00014 0.00060 2.92455 R41 2.06747 -0.00004 0.00002 -0.00002 0.00001 2.06748 R42 2.90301 -0.00026 0.00021 -0.00015 0.00007 2.90308 R43 2.07989 -0.00008 -0.00051 0.00026 -0.00025 2.07964 R44 2.07900 -0.00006 0.00009 -0.00029 -0.00020 2.07880 R45 2.61533 0.00004 0.00027 -0.00011 0.00016 2.61549 R46 2.76997 0.00007 0.00008 0.00003 0.00011 2.77008 R47 2.06039 -0.00027 0.00004 -0.00010 -0.00006 2.06033 R48 2.04554 0.00007 0.00015 0.00006 0.00021 2.04575 A1 1.82060 0.00023 -0.00110 0.00096 -0.00014 1.82046 A2 1.78502 0.00027 0.00223 -0.00043 0.00181 1.78683 A3 1.98794 0.00014 -0.00086 -0.00049 -0.00135 1.98660 A4 1.84889 -0.00069 -0.00029 0.00059 0.00030 1.84919 A5 1.92383 0.00023 0.00278 -0.00122 0.00157 1.92540 A6 2.07480 -0.00018 -0.00271 0.00076 -0.00196 2.07284 A7 1.71103 0.00038 0.00089 0.00052 0.00140 1.71243 A8 1.80194 0.00060 0.00068 -0.00027 0.00041 1.80235 A9 1.98877 -0.00067 -0.00135 -0.00067 -0.00203 1.98674 A10 1.78432 -0.00056 -0.00235 0.00058 -0.00177 1.78255 A11 2.03486 0.00026 0.00132 -0.00123 0.00008 2.03494 A12 2.08995 0.00010 0.00077 0.00111 0.00189 2.09184 A13 1.81025 0.00004 -0.00078 0.00107 0.00027 1.81052 A14 1.80520 0.00016 -0.00170 0.00202 0.00032 1.80552 A15 1.89796 -0.00052 -0.00003 0.00011 0.00009 1.89804 A16 1.78053 -0.00012 -0.00018 -0.00257 -0.00275 1.77777 A17 2.08452 0.00049 0.00091 0.00036 0.00126 2.08578 A18 2.05230 -0.00007 0.00120 -0.00052 0.00068 2.05298 A19 2.17717 0.00126 -0.00329 0.00019 -0.00310 2.17407 A20 1.98918 0.00012 0.00426 0.00120 0.00547 1.99464 A21 2.11487 -0.00028 0.00193 -0.00198 -0.00005 2.11482 A22 1.91351 0.00025 0.00103 0.00079 0.00182 1.91533 A23 1.94184 0.00034 -0.00208 0.00159 -0.00049 1.94135 A24 1.93421 -0.00076 -0.00134 -0.00064 -0.00198 1.93223 A25 1.94339 -0.00007 0.00354 -0.00122 0.00232 1.94571 A26 1.88625 -0.00002 -0.00044 0.00016 -0.00027 1.88598 A27 1.89586 -0.00012 -0.00002 -0.00031 -0.00033 1.89553 A28 1.91914 -0.00024 0.00050 -0.00059 -0.00012 1.91902 A29 2.26289 0.00052 0.00022 0.00066 0.00093 2.26382 A30 2.18317 -0.00053 0.00003 -0.00040 -0.00032 2.18285 A31 1.82745 0.00001 0.00007 0.00001 0.00010 1.82755 A32 2.01429 -0.00006 -0.00039 0.00013 -0.00027 2.01402 A33 2.12953 -0.00002 0.00024 -0.00004 0.00020 2.12973 A34 2.12800 0.00008 -0.00003 -0.00044 -0.00047 2.12753 A35 2.12200 -0.00001 0.00031 -0.00010 0.00022 2.12222 A36 1.83611 -0.00002 -0.00001 0.00008 0.00008 1.83619 A37 1.96147 0.00078 0.00281 0.00003 0.00283 1.96430 A38 1.92325 -0.00088 -0.00267 -0.00006 -0.00275 1.92050 A39 1.80486 0.00024 0.00108 0.00101 0.00210 1.80696 A40 1.92029 0.00016 -0.00004 0.00015 0.00010 1.92039 A41 1.94997 -0.00037 -0.00139 -0.00072 -0.00211 1.94786 A42 1.90056 0.00004 0.00019 -0.00039 -0.00022 1.90034 A43 1.89971 0.00038 -0.00059 0.00025 -0.00034 1.89937 A44 1.82619 0.00013 0.00092 -0.00032 0.00059 1.82678 A45 1.94791 -0.00024 0.00098 -0.00095 0.00004 1.94795 A46 2.00535 -0.00042 0.00061 -0.00033 0.00028 2.00563 A47 1.88446 -0.00004 -0.00136 0.00083 -0.00053 1.88394 A48 1.90109 0.00019 -0.00042 0.00042 -0.00001 1.90108 A49 1.91414 0.00029 0.00138 0.00009 0.00147 1.91561 A50 1.85486 -0.00012 -0.00006 0.00003 -0.00004 1.85482 A51 1.87637 0.00003 -0.00058 -0.00029 -0.00087 1.87550 A52 1.96227 -0.00013 -0.00290 -0.00002 -0.00291 1.95936 A53 1.90902 0.00002 0.00238 0.00046 0.00283 1.91185 A54 1.94449 -0.00007 -0.00019 -0.00029 -0.00047 1.94402 A55 1.99891 0.00008 -0.00012 0.00069 0.00058 1.99949 A56 1.96993 -0.00012 -0.00067 -0.00033 -0.00099 1.96893 A57 1.94988 -0.00004 -0.00044 -0.00014 -0.00059 1.94929 A58 1.75434 -0.00006 0.00068 -0.00060 0.00007 1.75441 A59 1.88506 0.00002 -0.00008 0.00023 0.00015 1.88521 A60 1.89354 0.00013 0.00080 0.00012 0.00092 1.89446 A61 1.95606 -0.00014 0.00001 -0.00038 -0.00037 1.95569 A62 1.87637 -0.00024 -0.00037 -0.00003 -0.00040 1.87597 A63 1.94943 0.00007 -0.00010 -0.00008 -0.00018 1.94925 A64 1.75946 0.00034 0.00077 -0.00037 0.00039 1.75985 A65 1.96040 -0.00005 -0.00010 0.00028 0.00018 1.96059 A66 1.95230 0.00004 -0.00015 0.00056 0.00042 1.95272 A67 2.27422 0.00011 -0.00031 0.00033 0.00003 2.27425 A68 1.86934 -0.00005 -0.00004 -0.00004 -0.00009 1.86925 A69 2.13924 -0.00006 0.00035 -0.00028 0.00007 2.13931 A70 2.10970 0.00007 0.00004 0.00004 0.00008 2.10978 A71 2.18768 -0.00006 0.00005 -0.00003 0.00002 2.18770 A72 1.98580 -0.00001 -0.00009 -0.00001 -0.00010 1.98570 A73 1.91558 0.00005 -0.00001 0.00002 0.00001 1.91559 A74 2.27064 -0.00012 0.00020 -0.00022 -0.00003 2.27061 A75 2.09691 0.00007 -0.00017 0.00018 0.00000 2.09692 A76 2.20736 0.00008 -0.00010 0.00006 -0.00004 2.20732 A77 1.98336 0.00002 -0.00004 0.00015 0.00011 1.98347 A78 2.09246 -0.00010 0.00014 -0.00022 -0.00007 2.09239 A79 1.97628 0.00001 -0.00002 -0.00007 -0.00010 1.97618 A80 2.10217 0.00008 0.00014 0.00028 0.00042 2.10259 A81 2.20464 -0.00009 -0.00011 -0.00022 -0.00033 2.20431 D1 -2.06277 -0.00018 0.00567 0.00572 0.01139 -2.05138 D2 2.29690 0.00039 0.00556 0.00492 0.01048 2.30738 D3 0.03550 0.00033 0.00788 0.00459 0.01247 0.04798 D4 -3.13265 0.00038 0.01200 0.00380 0.01581 -3.11685 D5 -1.25611 0.00053 0.01395 0.00391 0.01785 -1.23827 D6 1.00974 -0.00004 0.01217 0.00447 0.01665 1.02640 D7 2.75434 -0.00037 -0.00880 -0.00671 -0.01551 2.73883 D8 0.85230 -0.00050 -0.00834 -0.00779 -0.01614 0.83616 D9 -1.32265 -0.00009 -0.00989 -0.00721 -0.01710 -1.33975 D10 -2.51893 0.00005 0.00016 -0.00291 -0.00275 -2.52168 D11 -0.69228 -0.00031 -0.00192 -0.00221 -0.00413 -0.69641 D12 1.60233 -0.00017 -0.00132 -0.00146 -0.00278 1.59955 D13 -2.30357 0.00044 0.00696 0.00956 0.01652 -2.28705 D14 2.13818 -0.00017 0.00650 0.00959 0.01608 2.15427 D15 -0.17527 -0.00000 0.00651 0.00851 0.01504 -0.16023 D16 0.92205 -0.00053 -0.01095 -0.00876 -0.01971 0.90234 D17 2.69212 -0.00012 -0.01049 -0.00812 -0.01862 2.67351 D18 -1.31084 -0.00022 -0.01028 -0.00842 -0.01870 -1.32955 D19 -1.33325 -0.00031 -0.01560 0.00187 -0.01374 -1.34699 D20 3.09677 -0.00025 -0.01461 0.00365 -0.01097 3.08580 D21 0.90252 0.00001 -0.01504 0.00302 -0.01201 0.89052 D22 0.81276 0.00023 0.00784 0.00168 0.00952 0.82228 D23 2.68449 0.00038 0.00573 0.00333 0.00905 2.69354 D24 -1.30206 0.00056 0.00793 0.00046 0.00839 -1.29366 D25 -1.88942 0.00050 0.00583 0.01567 0.02152 -1.86790 D26 2.51814 0.00045 0.00728 0.01474 0.02201 2.54015 D27 0.20215 -0.00007 0.00528 0.01699 0.02226 0.22441 D28 1.29050 0.00016 0.00335 -0.00295 0.00039 1.29090 D29 -0.85795 0.00005 0.00339 -0.00312 0.00028 -0.85767 D30 -2.88701 0.00027 0.00381 -0.00317 0.00065 -2.88636 D31 1.46665 -0.00007 -0.00788 -0.00688 -0.01475 1.45190 D32 -2.82306 -0.00018 -0.00754 -0.00741 -0.01496 -2.83802 D33 -0.68356 -0.00013 -0.00731 -0.00761 -0.01493 -0.69848 D34 -1.19837 0.00008 -0.00520 -0.00211 -0.00731 -1.20568 D35 -3.11623 -0.00013 -0.00590 -0.00147 -0.00737 -3.12360 D36 1.01899 -0.00005 -0.00540 -0.00210 -0.00751 1.01148 D37 -2.55863 0.00013 0.00147 -0.00154 -0.00007 -2.55870 D38 -0.40681 -0.00009 0.00240 -0.00199 0.00042 -0.40639 D39 1.64643 0.00009 0.00292 -0.00215 0.00077 1.64720 D40 2.07807 0.00011 -0.00348 0.00092 -0.00256 2.07551 D41 -0.04719 0.00018 -0.00073 0.00088 0.00014 -0.04705 D42 -2.13108 0.00031 -0.00019 0.00135 0.00115 -2.12993 D43 0.46101 0.00014 0.00089 -0.00163 -0.00074 0.46027 D44 -1.57958 -0.00003 -0.00024 -0.00119 -0.00143 -1.58101 D45 2.57839 0.00005 0.00092 -0.00213 -0.00121 2.57718 D46 -2.85304 0.00019 0.00492 0.00072 0.00563 -2.84741 D47 1.38955 0.00002 0.00378 0.00116 0.00495 1.39450 D48 -0.73566 0.00009 0.00494 0.00022 0.00516 -0.73049 D49 -0.17297 0.00005 0.00287 0.00228 0.00515 -0.16782 D50 2.99858 -0.00001 0.00331 0.00154 0.00485 3.00342 D51 3.11431 0.00007 -0.00053 0.00035 -0.00018 3.11412 D52 0.00267 0.00000 -0.00009 -0.00040 -0.00049 0.00219 D53 -3.00421 -0.00010 -0.00311 -0.00158 -0.00468 -3.00889 D54 0.15079 -0.00003 -0.00323 -0.00095 -0.00417 0.14662 D55 0.00037 -0.00000 0.00011 0.00036 0.00046 0.00083 D56 -3.12782 0.00007 -0.00001 0.00099 0.00097 -3.12685 D57 -3.08776 0.00003 0.00225 0.00132 0.00356 -3.08421 D58 0.01985 0.00011 0.00173 0.00217 0.00390 0.02375 D59 -0.10482 0.00000 0.00084 -0.00107 -0.00021 -0.10503 D60 3.00280 0.00008 0.00032 -0.00022 0.00013 3.00293 D61 -0.04132 -0.00004 -0.00187 -0.00124 -0.00311 -0.04444 D62 3.10494 -0.00007 -0.00381 0.00043 -0.00339 3.10155 D63 -3.02442 -0.00000 -0.00055 0.00110 0.00058 -3.02384 D64 0.12184 -0.00003 -0.00249 0.00277 0.00031 0.12215 D65 -3.13605 0.00002 0.00120 -0.00064 0.00056 -3.13549 D66 0.00764 0.00005 0.00305 -0.00031 0.00274 0.01037 D67 0.02730 -0.00004 -0.00065 0.00036 -0.00029 0.02701 D68 -3.11922 -0.00001 0.00139 -0.00140 -0.00000 -3.11923 D69 0.00488 0.00000 0.00002 -0.00011 -0.00009 0.00478 D70 -3.12514 0.00004 -0.00030 0.00204 0.00173 -3.12340 D71 -0.00321 0.00000 -0.00008 -0.00016 -0.00023 -0.00345 D72 3.12403 -0.00007 0.00006 -0.00083 -0.00077 3.12326 D73 0.70962 0.00058 -0.00036 0.00447 0.00412 0.71374 D74 2.76921 0.00054 -0.00133 0.00456 0.00322 2.77242 D75 -1.34416 0.00037 -0.00185 0.00451 0.00264 -1.34152 D76 2.85973 0.00012 -0.00190 0.00452 0.00263 2.86237 D77 -1.36387 0.00007 -0.00287 0.00460 0.00173 -1.36213 D78 0.80595 -0.00010 -0.00339 0.00456 0.00116 0.80711 D79 -1.31022 0.00003 -0.00263 0.00365 0.00103 -1.30919 D80 0.74936 -0.00001 -0.00360 0.00373 0.00013 0.74949 D81 2.91918 -0.00018 -0.00413 0.00368 -0.00045 2.91873 D82 2.80819 -0.00016 -0.00363 0.00192 -0.00171 2.80647 D83 0.69151 -0.00001 -0.00322 0.00236 -0.00085 0.69065 D84 -1.29031 -0.00014 -0.00437 0.00241 -0.00195 -1.29226 D85 -1.39299 0.00016 -0.00340 0.00183 -0.00157 -1.39456 D86 2.77352 0.00031 -0.00298 0.00227 -0.00071 2.77280 D87 0.79170 0.00018 -0.00414 0.00232 -0.00181 0.78989 D88 0.72318 -0.00004 -0.00507 0.00300 -0.00207 0.72110 D89 -1.39350 0.00010 -0.00465 0.00344 -0.00121 -1.39472 D90 2.90787 -0.00002 -0.00580 0.00349 -0.00231 2.90556 D91 -1.51421 0.00002 -0.00131 0.00101 -0.00029 -1.51451 D92 0.47677 -0.00012 -0.00133 0.00064 -0.00069 0.47608 D93 2.55753 0.00009 -0.00110 0.00121 0.00011 2.55764 D94 2.67469 -0.00017 -0.00129 0.00090 -0.00039 2.67429 D95 -1.61751 -0.00032 -0.00131 0.00052 -0.00079 -1.61830 D96 0.46324 -0.00010 -0.00108 0.00109 0.00001 0.46325 D97 0.52460 -0.00005 -0.00213 0.00053 -0.00160 0.52300 D98 2.51559 -0.00020 -0.00214 0.00015 -0.00200 2.51359 D99 -1.68684 0.00002 -0.00191 0.00072 -0.00120 -1.68804 D100 -0.77597 -0.00007 0.00291 -0.00257 0.00034 -0.77563 D101 -2.82635 0.00003 0.00269 -0.00197 0.00073 -2.82562 D102 1.37024 -0.00012 0.00243 -0.00233 0.00010 1.37034 D103 1.36118 -0.00007 0.00286 -0.00227 0.00059 1.36177 D104 -0.68920 0.00003 0.00265 -0.00167 0.00098 -0.68822 D105 -2.77580 -0.00012 0.00239 -0.00203 0.00036 -2.77544 D106 -2.94666 -0.00003 0.00335 -0.00224 0.00110 -2.94556 D107 1.28614 0.00007 0.00313 -0.00164 0.00150 1.28764 D108 -0.80046 -0.00008 0.00287 -0.00200 0.00087 -0.79959 D109 -0.00476 -0.00000 0.00005 0.00033 0.00038 -0.00438 D110 3.12659 -0.00004 0.00033 -0.00157 -0.00124 3.12536 D111 -3.11924 -0.00007 0.00046 -0.00036 0.00011 -3.11913 D112 0.01211 -0.00010 0.00074 -0.00226 -0.00151 0.01060 D113 -0.03626 0.00001 -0.00077 -0.00077 -0.00154 -0.03779 D114 3.11794 0.00005 -0.00112 0.00157 0.00045 3.11839 D115 3.10314 -0.00003 -0.00271 -0.00112 -0.00383 3.09931 D116 -0.02585 0.00001 -0.00306 0.00122 -0.00184 -0.02769 Item Value Threshold Converged? Maximum Force 0.002202 0.002500 YES RMS Force 0.000315 0.001667 YES Maximum Displacement 0.087462 0.010000 NO RMS Displacement 0.018621 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891606 0.000000 3 P 2.761102 5.367337 0.000000 4 O 1.596626 1.669573 4.083749 0.000000 5 O 1.626295 3.879924 1.660578 2.545031 0.000000 6 O 3.934745 1.601204 6.543305 2.471048 4.990989 7 O 1.583218 3.930783 3.261190 2.477798 2.562530 8 O 3.106685 1.591830 5.652542 2.557586 4.463438 9 O 3.299352 5.518176 1.587651 4.629109 2.555407 10 O 4.054952 6.349319 1.588659 5.079167 2.551170 11 O 8.674275 6.827531 10.645457 7.136394 9.030188 12 O 7.748410 5.643343 9.522141 6.223067 7.897964 13 O 5.102519 3.581531 7.086846 3.584901 5.452993 14 O 1.495286 3.148517 3.171575 2.591092 2.563087 15 O 3.700795 1.472469 5.664072 2.634821 4.195749 16 O 3.071225 5.947754 1.485764 4.515856 2.559519 17 O 7.991390 8.255074 9.547641 7.367288 8.575715 18 N 6.436330 5.543164 8.243813 5.137262 6.761832 19 N 4.793807 4.260109 6.988813 3.681042 5.596555 20 N 5.966436 6.211487 7.851925 5.366964 6.812350 21 N 7.861156 7.477441 9.438145 6.815648 8.161581 22 C 5.238676 2.657354 7.706707 3.694114 6.090890 23 C 6.362701 4.976552 8.217802 4.903140 6.630672 24 C 5.548215 3.318249 7.677206 3.965002 6.017141 25 C 7.342000 5.445108 9.428008 5.786167 7.795526 26 C 7.079956 4.814807 9.158898 5.493543 7.500455 27 C 5.852632 5.276393 7.791393 4.699084 6.393177 28 C 6.949981 7.057725 8.666754 6.220306 7.581302 29 C 6.834139 6.576019 8.578924 5.859671 7.322617 30 C 4.925556 4.931711 7.059300 4.178891 5.880421 31 C 7.621556 6.927214 9.226778 6.421869 7.835342 32 H 2.132452 4.809148 2.803185 3.329378 2.636623 33 H 2.672137 2.157113 4.988967 2.660366 4.008999 34 H 4.561681 6.971907 2.145409 5.571117 3.117504 35 H 2.871192 4.901018 2.141330 4.193436 2.617848 36 H 9.010850 7.310553 11.012692 7.510267 9.426041 37 H 7.801541 5.573257 9.518546 6.315287 7.915819 38 H 4.139208 3.269454 6.482549 2.845879 4.991636 39 H 5.685952 2.850098 8.120298 4.232978 6.543187 40 H 5.903409 3.497863 8.466208 4.391544 6.870676 41 H 6.849373 5.611362 8.415289 5.458220 6.868437 42 H 5.368234 3.164500 7.275896 3.874398 5.640671 43 H 7.265543 5.330126 9.549594 5.725863 7.931759 44 H 7.643467 5.124377 9.865955 6.055569 8.208703 45 H 4.341692 4.498733 6.613239 3.779114 5.512840 46 H 8.382733 7.573313 9.869563 7.144943 8.467017 6 7 8 9 10 6 O 0.000000 7 O 4.487322 0.000000 8 O 2.483781 3.995818 0.000000 9 O 6.925619 4.196062 5.560233 0.000000 10 O 7.495981 4.567060 6.898872 2.465993 0.000000 11 O 5.604489 8.893160 8.063913 11.426657 10.969090 12 O 4.923387 8.428914 7.045690 10.035297 9.727860 13 O 2.742119 5.486881 4.994896 7.838717 7.543482 14 O 4.454561 2.649700 2.734258 2.974336 4.597262 15 O 2.615900 5.009310 2.652474 5.614573 6.381536 16 O 6.920738 2.823341 6.034549 2.655507 2.630666 17 O 7.225552 6.894176 8.805642 10.857352 10.178789 18 N 4.458660 6.268064 6.742671 9.297328 8.632862 19 N 3.189119 4.338513 5.027889 7.978707 7.785632 20 N 5.273342 4.899961 6.588909 9.006039 8.723660 21 N 6.370519 7.283512 8.500025 10.690195 9.785207 22 C 1.448199 5.853425 3.645988 8.064852 8.496503 23 C 3.963501 6.550196 6.331858 9.091833 8.556675 24 C 2.478693 6.203006 4.686356 8.169093 8.196791 25 C 4.205981 7.604634 6.669112 10.161059 9.863093 26 C 3.815666 7.652328 6.088410 9.679446 9.585005 27 C 4.162618 5.416517 6.239997 8.886633 8.372569 28 C 6.019531 5.970790 7.659764 9.916484 9.340182 29 C 5.475734 6.143604 7.439603 9.797744 9.112278 30 C 4.005744 4.067973 5.341849 8.097346 7.999362 31 C 5.842941 7.305761 8.110967 10.389962 9.495473 32 H 5.462213 0.990617 4.820031 3.863043 4.115600 33 H 3.332572 3.680269 0.989277 4.744345 6.309276 34 H 7.991172 4.773695 7.548185 3.273000 0.973037 35 H 6.346737 3.907324 4.748699 0.981259 3.308280 36 H 5.987520 9.065550 8.470663 11.876485 11.375629 37 H 5.059553 8.644350 6.950758 9.888449 9.707230 38 H 2.232198 3.991942 4.148330 7.337257 7.312277 39 H 2.092845 6.489494 3.636901 8.276398 8.922776 40 H 2.007755 6.285047 4.232020 8.903111 9.313945 41 H 4.809915 7.115193 7.071755 9.314231 8.551786 42 H 2.870777 6.261048 4.638527 7.644709 7.688611 43 H 3.891262 7.403455 6.354178 10.272222 10.144436 44 H 4.058642 8.251046 6.208913 10.273924 10.387838 45 H 3.756276 3.442118 4.622413 7.527152 7.723290 46 H 6.530985 8.181977 8.853752 11.014512 10.004379 11 12 13 14 15 11 O 0.000000 12 O 2.696582 0.000000 13 O 3.604687 3.097873 0.000000 14 O 9.665325 8.544857 6.143986 0.000000 15 O 6.905672 5.179493 3.833878 3.819921 0.000000 16 O 11.070711 10.272484 7.565415 3.563283 6.552021 17 O 7.196389 8.848759 6.448731 9.234888 9.353666 18 N 3.203394 4.300694 2.333339 7.689000 6.077782 19 N 5.106587 5.735489 2.856255 5.944109 5.320626 20 N 6.860021 7.975327 5.189053 7.092886 7.446332 21 N 4.567390 6.322214 4.563445 9.204959 8.184934 22 C 4.551384 3.755470 2.434680 5.754286 3.017861 23 C 2.479456 2.880620 1.418601 7.488512 5.212124 24 C 3.652097 2.456118 1.444431 6.299641 3.257825 25 C 1.402422 2.379054 2.345776 8.292659 5.617465 26 C 2.448963 1.412693 2.394638 7.841820 4.655402 27 C 4.314487 5.379141 2.853265 7.103205 6.116743 28 C 6.347535 7.804081 5.286994 8.191835 8.144252 29 C 5.001494 6.480600 4.182467 8.132405 7.469219 30 C 6.338314 7.105741 4.210348 6.014135 6.182983 31 C 3.466162 5.088198 3.659809 8.939461 7.439831 32 H 9.740651 9.259420 6.330216 2.997239 5.780084 33 H 8.883390 7.778188 5.644835 1.902889 3.019487 34 H 11.197809 10.133075 7.856720 5.260433 7.104630 35 H 11.157299 9.774085 7.568222 2.172330 5.078011 36 H 0.970008 3.652056 4.065520 10.053751 7.549009 37 H 3.621376 0.969839 3.604262 8.465566 4.884056 38 H 5.075190 5.238286 2.272971 5.213710 4.311813 39 H 5.170288 4.004077 3.365249 5.953330 2.873036 40 H 4.234325 4.080170 2.834041 6.453345 4.067139 41 H 2.622071 2.691814 2.088345 8.015825 5.624153 42 H 4.421633 2.564419 2.057078 6.028809 2.645483 43 H 2.078099 3.316828 2.686805 8.158597 5.742892 44 H 2.896135 2.086671 3.306177 8.251838 4.962497 45 H 7.066393 7.565276 4.627839 5.260869 5.872653 46 H 3.193495 4.879008 4.102585 9.697744 7.912170 16 17 18 19 20 16 O 0.000000 17 O 8.951698 0.000000 18 N 8.400524 4.605523 0.000000 19 N 6.887273 4.076315 2.490178 0.000000 20 N 7.297119 2.306708 4.098721 2.381943 0.000000 21 N 9.304644 3.062429 2.255952 3.568939 3.770398 22 C 8.202292 7.665784 4.259889 3.747596 5.983459 23 C 8.614582 6.022067 1.450521 3.193134 5.252370 24 C 8.296628 7.633125 3.535985 3.875182 6.245171 25 C 9.848846 6.730079 2.524202 3.983487 5.986706 26 C 9.772391 8.007511 3.694184 4.713850 6.957124 27 C 7.737083 3.606387 1.374529 1.369682 2.740477 28 C 8.187696 1.217656 3.610471 2.859871 1.431429 29 C 8.344643 2.386762 2.218946 2.415133 2.426807 30 C 6.672326 3.470514 3.658912 1.379908 1.287448 31 C 9.299915 4.272640 1.396458 3.546117 4.501150 32 H 1.996437 7.322523 7.011061 5.166815 5.469997 33 H 5.377210 9.237172 7.371899 5.595295 6.998168 34 H 2.676995 9.927609 8.700023 7.904063 8.634591 35 H 2.995790 10.713616 9.124078 7.657226 8.737100 36 H 11.319559 6.596718 3.104316 5.023842 6.495267 37 H 10.377029 9.667742 5.131260 6.340307 8.651246 38 H 6.550589 5.084512 2.804598 1.013944 3.281850 39 H 8.721779 8.732013 5.298491 4.812709 7.002666 40 H 8.817001 7.189454 4.096688 3.546557 5.601464 41 H 8.912252 6.616022 2.070489 4.104991 6.060033 42 H 8.070179 8.464399 4.318105 4.642367 7.021762 43 H 9.847107 6.268690 2.666606 3.550884 5.414558 44 H 10.474391 8.606453 4.548905 5.314273 7.492131 45 H 6.170567 4.364153 4.541937 2.073551 2.060348 46 H 10.045575 5.193854 2.157593 4.539075 5.580040 21 22 23 24 25 21 N 0.000000 22 C 6.331962 0.000000 23 C 3.633218 3.420319 0.000000 24 C 5.772326 1.531576 2.344613 0.000000 25 C 4.392064 3.213818 1.543245 2.376707 0.000000 26 C 5.785478 2.556717 2.367992 1.547607 1.536245 27 C 2.263812 4.343799 2.557510 4.058394 3.461277 28 C 2.583819 6.473688 4.974915 6.458661 5.725790 29 C 1.383694 5.681277 3.640577 5.400139 4.451637 30 C 4.073929 4.809792 4.544915 5.168145 5.277320 31 C 1.304676 5.597808 2.526202 4.810977 3.336366 32 H 7.874104 6.817789 7.351879 7.099393 8.482390 33 H 9.066891 4.544408 7.013077 5.447289 7.485538 34 H 9.647130 9.000783 8.761207 8.648500 10.141442 35 H 10.595076 7.522110 8.882074 7.786393 9.845307 36 H 4.020165 5.051684 2.830321 4.311366 1.936774 37 H 7.221737 3.880672 3.684688 2.695449 3.233197 38 H 4.352794 2.912800 3.035063 3.127415 3.795482 39 H 7.394147 1.094076 4.336378 2.165780 3.945084 40 H 5.972310 1.092452 3.465156 2.184326 2.965566 41 H 3.953898 4.234734 1.096730 2.907826 2.163848 42 H 6.572390 2.159542 3.071906 1.094061 3.286107 43 H 4.326673 2.982201 2.154800 2.693072 1.100500 44 H 6.538559 2.635405 3.346736 2.213380 2.197700 45 H 5.156816 4.801624 5.224004 5.405359 5.894558 46 H 2.132218 6.110719 2.794651 5.128221 3.447062 26 27 28 29 30 26 C 0.000000 27 C 4.533064 0.000000 28 C 6.920261 2.470236 0.000000 29 C 5.711491 1.384057 1.465866 0.000000 30 C 6.039426 2.324061 2.374343 2.707943 0.000000 31 C 4.691272 2.194153 3.576943 2.136304 4.443617 32 H 8.548819 6.159293 6.502895 6.766161 4.799628 33 H 6.906616 6.826732 8.121732 7.979790 5.793432 34 H 9.996403 8.405681 9.177848 9.012497 8.038304 35 H 9.317818 8.664882 9.732098 9.634868 7.760156 36 H 3.260735 4.100902 5.852900 4.552189 6.136848 37 H 1.952063 6.132787 8.586152 7.303517 7.697284 38 H 4.200474 2.092126 3.868618 3.334841 2.100211 39 H 2.951470 5.436320 7.543964 6.768984 5.808439 40 H 2.702626 4.078739 6.044383 5.307903 4.527225 41 H 2.749284 3.343883 5.648674 4.246266 5.427808 42 H 2.196994 4.878942 7.281639 6.227205 5.901937 43 H 2.155585 3.199901 5.262422 4.158031 4.717002 44 H 1.100055 5.253277 7.530372 6.407014 6.556485 45 H 6.442807 3.283294 3.368139 3.796550 1.090278 46 H 4.757315 3.222317 4.605799 3.194173 5.508016 31 32 33 34 35 31 C 0.000000 32 H 7.961358 0.000000 33 H 8.719569 4.366391 0.000000 34 H 9.447648 4.211304 6.992060 0.000000 35 H 10.290257 3.732906 3.878809 4.106645 0.000000 36 H 3.081689 9.900561 9.294836 11.542959 11.608961 37 H 5.997981 9.467741 7.652763 10.189339 9.607630 38 H 4.076499 4.900707 4.751244 7.545632 6.963786 39 H 6.614641 7.440365 4.542665 9.515291 7.670774 40 H 5.342607 7.268363 5.178176 9.757919 8.341541 41 H 2.707432 7.843808 7.688712 8.726319 9.200213 42 H 5.563843 7.100695 5.286386 8.214479 7.297623 43 H 3.528907 8.318487 7.221705 10.422654 9.881700 44 H 5.518676 9.185363 7.093929 10.850138 9.829156 45 H 5.456119 4.209510 5.003736 7.830775 7.104600 46 H 1.082564 8.823306 9.474119 9.957169 10.955331 36 37 38 39 40 36 H 0.000000 37 H 4.581861 0.000000 38 H 5.178073 5.725110 0.000000 39 H 5.758358 3.883118 3.950904 0.000000 40 H 4.575719 4.369739 2.929601 1.778773 0.000000 41 H 3.084440 3.501128 3.951033 5.041886 4.420901 42 H 5.176070 2.462052 3.806181 2.411815 3.070219 43 H 2.214250 4.064396 3.447119 3.769601 2.386412 44 H 3.641130 2.328839 4.784683 2.716788 2.589128 45 H 6.947351 8.051996 2.359707 5.690642 4.597330 46 H 2.846114 5.812675 4.957197 7.055455 5.905159 41 42 43 44 45 41 H 0.000000 42 H 3.335467 0.000000 43 H 3.049128 3.752708 0.000000 44 H 3.812483 2.811897 2.432837 0.000000 45 H 6.132879 6.049588 5.294961 6.874463 0.000000 46 H 2.597829 5.798110 3.884428 5.604448 6.501760 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.954708 0.115687 -0.494904 2 15 0 1.067305 -1.965166 -1.179845 3 15 0 4.951827 0.799662 1.284809 4 8 0 1.496937 -0.532983 -0.437051 5 8 0 3.450442 0.128796 1.053938 6 8 0 -0.429539 -1.568395 -1.587134 7 8 0 2.641050 1.622966 -0.864108 8 8 0 1.824749 -1.893081 -2.578060 9 8 0 5.950725 -0.339336 0.809918 10 8 0 5.136206 0.758757 2.862202 11 8 0 -5.393257 -1.696448 1.011983 12 8 0 -3.526770 -3.513672 1.708742 13 8 0 -1.849710 -1.106960 0.712737 14 8 0 3.921779 -0.646655 -1.343129 15 8 0 1.224475 -3.151125 -0.321378 16 8 0 4.988365 2.128442 0.621106 17 8 0 -3.381721 4.976875 -0.779249 18 7 0 -3.285317 0.715199 0.964214 19 7 0 -1.683251 1.272124 -0.859026 20 7 0 -1.810320 3.520745 -1.634403 21 7 0 -4.284246 2.733388 1.099763 22 6 0 -1.543352 -2.447205 -1.296630 23 6 0 -3.125717 -0.709038 1.188019 24 6 0 -1.916140 -2.451408 0.188879 25 6 0 -4.123989 -1.603241 0.422865 26 6 0 -3.365264 -2.939038 0.428346 27 6 0 -2.701865 1.526640 0.020562 28 6 0 -2.893250 3.861615 -0.762589 29 6 0 -3.316449 2.763437 0.111293 30 6 0 -1.287992 2.344014 -1.632956 31 6 0 -4.241741 1.522488 1.583595 32 1 0 3.391345 2.201432 -0.574703 33 1 0 2.785639 -1.692514 -2.455041 34 1 0 5.056350 1.646102 3.253411 35 1 0 5.669093 -0.709803 -0.053973 36 1 0 -5.911086 -0.924685 0.734220 37 1 0 -3.039539 -4.351814 1.735449 38 1 0 -1.160084 0.403801 -0.839168 39 1 0 -1.314750 -3.464361 -1.628497 40 1 0 -2.351848 -2.047512 -1.913097 41 1 0 -3.232540 -0.896104 2.263385 42 1 0 -1.194472 -3.056616 0.745556 43 1 0 -4.182580 -1.238242 -0.613688 44 1 0 -3.716254 -3.613184 -0.366924 45 1 0 -0.450208 2.120717 -2.293986 46 1 0 -4.850015 1.132809 2.389881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1669130 0.0769347 0.0627917 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4169.3092341646 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50636880 A.U. after 12 cycles Convg = 0.3292D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001879620 RMS 0.000274943 Step number 59 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.65D+00 RLast= 8.61D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -0.02017 0.00252 0.00360 0.00441 0.00637 Eigenvalues --- 0.00821 0.01018 0.01073 0.01198 0.01334 Eigenvalues --- 0.01413 0.01489 0.02000 0.02173 0.02311 Eigenvalues --- 0.02400 0.02437 0.02546 0.02751 0.02865 Eigenvalues --- 0.03008 0.03282 0.03647 0.03916 0.04372 Eigenvalues --- 0.04510 0.04927 0.05356 0.05419 0.05476 Eigenvalues --- 0.05599 0.05637 0.05786 0.05930 0.06108 Eigenvalues --- 0.06737 0.06900 0.07492 0.07613 0.08090 Eigenvalues --- 0.08981 0.09748 0.12050 0.12428 0.13015 Eigenvalues --- 0.13855 0.14088 0.14486 0.15237 0.15417 Eigenvalues --- 0.15586 0.15757 0.15882 0.15988 0.16022 Eigenvalues --- 0.16061 0.16157 0.16244 0.16340 0.16579 Eigenvalues --- 0.17109 0.17301 0.17528 0.18184 0.18495 Eigenvalues --- 0.20021 0.20373 0.21463 0.21862 0.22437 Eigenvalues --- 0.22751 0.22926 0.23800 0.24365 0.24901 Eigenvalues --- 0.24952 0.24993 0.25317 0.25467 0.25895 Eigenvalues --- 0.26440 0.27290 0.27636 0.29171 0.30472 Eigenvalues --- 0.32620 0.33917 0.34098 0.34233 0.34274 Eigenvalues --- 0.34303 0.34473 0.35549 0.37830 0.39421 Eigenvalues --- 0.39960 0.40625 0.41671 0.42745 0.44214 Eigenvalues --- 0.45608 0.46315 0.49577 0.50984 0.51096 Eigenvalues --- 0.51508 0.52512 0.54506 0.55067 0.56576 Eigenvalues --- 0.57725 0.58619 0.61252 0.63285 0.64679 Eigenvalues --- 0.66863 0.68778 0.74982 0.75774 0.77475 Eigenvalues --- 0.79571 0.82679 0.91650 0.94137 0.95452 Eigenvalues --- 0.96130 0.98053 0.99762 1.00219 1.00515 Eigenvalues --- 1.02250 1.225211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.020173 Eigenvector: 1 R1 -0.01395 R2 -0.03644 R3 0.02934 R4 0.00180 R5 0.03759 R6 0.00523 R7 -0.01695 R8 -0.00013 R9 0.01480 R10 -0.02000 R11 -0.00046 R12 -0.00274 R13 -0.00814 R14 -0.02522 R15 0.00355 R16 0.00344 R17 0.00017 R18 0.00279 R19 -0.00164 R20 0.00532 R21 0.00005 R22 0.00585 R23 -0.01427 R24 -0.00051 R25 -0.01234 R26 0.00512 R27 -0.00367 R28 0.00115 R29 -0.01394 R30 0.00012 R31 0.00829 R32 0.00497 R33 0.00194 R34 0.00117 R35 -0.00283 R36 -0.00178 R37 -0.00091 R38 -0.00118 R39 0.00065 R40 0.00409 R41 0.00363 R42 0.00453 R43 -0.00230 R44 -0.00043 R45 -0.00429 R46 0.00235 R47 0.00071 R48 -0.00036 A1 0.04232 A2 -0.03922 A3 -0.01962 A4 0.00389 A5 0.02738 A6 -0.00998 A7 -0.03355 A8 -0.01157 A9 0.01941 A10 0.02488 A11 0.00044 A12 -0.00559 A13 0.02039 A14 -0.00690 A15 -0.01285 A16 -0.03178 A17 0.01966 A18 0.01012 A19 -0.07158 A20 0.03042 A21 -0.01178 A22 -0.02310 A23 -0.00471 A24 0.01286 A25 -0.00621 A26 -0.00145 A27 0.00348 A28 -0.00301 A29 -0.00726 A30 0.01025 A31 -0.00062 A32 0.00705 A33 -0.01457 A34 0.00102 A35 -0.00671 A36 0.00110 A37 -0.02402 A38 0.02119 A39 0.00786 A40 -0.01653 A41 0.00832 A42 0.00595 A43 -0.01204 A44 -0.01235 A45 -0.00000 A46 0.02206 A47 0.01318 A48 -0.01168 A49 -0.00318 A50 0.00608 A51 0.00297 A52 -0.01755 A53 0.00683 A54 0.00547 A55 -0.00852 A56 -0.00172 A57 0.00177 A58 -0.00500 A59 0.00561 A60 0.00826 A61 0.00425 A62 -0.00992 A63 -0.00236 A64 -0.00328 A65 0.00288 A66 0.00809 A67 0.00178 A68 0.00113 A69 -0.00310 A70 -0.00184 A71 -0.00061 A72 0.00243 A73 -0.00130 A74 0.00178 A75 -0.00094 A76 0.00050 A77 0.00509 A78 -0.00567 A79 -0.00029 A80 0.00152 A81 -0.00103 D1 0.27801 D2 0.27375 D3 0.32865 D4 -0.15836 D5 -0.18398 D6 -0.17519 D7 0.21058 D8 0.17793 D9 0.14478 D10 -0.30367 D11 -0.28942 D12 -0.29223 D13 0.00094 D14 0.01667 D15 0.00202 D16 -0.08197 D17 -0.11360 D18 -0.09392 D19 0.01485 D20 0.04482 D21 0.04383 D22 0.10658 D23 0.09502 D24 0.09452 D25 0.05019 D26 0.04047 D27 0.03463 D28 -0.02642 D29 -0.00363 D30 -0.02412 D31 0.06026 D32 0.04697 D33 0.05789 D34 0.00261 D35 0.00985 D36 0.00798 D37 -0.07566 D38 -0.06315 D39 -0.08423 D40 0.04100 D41 0.06025 D42 0.04917 D43 -0.01089 D44 -0.00057 D45 -0.01010 D46 0.01105 D47 0.02137 D48 0.01185 D49 0.00785 D50 0.01541 D51 -0.01169 D52 -0.00412 D53 -0.01513 D54 -0.02966 D55 0.00145 D56 -0.01308 D57 0.04121 D58 0.03271 D59 -0.00250 D60 -0.01101 D61 -0.03205 D62 -0.01065 D63 0.01320 D64 0.03459 D65 -0.01135 D66 -0.00779 D67 0.02032 D68 -0.00226 D69 -0.00450 D70 0.03604 D71 0.00185 D72 0.01741 D73 -0.11732 D74 -0.12277 D75 -0.12311 D76 -0.11901 D77 -0.12446 D78 -0.12480 D79 -0.11724 D80 -0.12268 D81 -0.12302 D82 0.02986 D83 0.03938 D84 0.03048 D85 0.01895 D86 0.02847 D87 0.01957 D88 0.04233 D89 0.05185 D90 0.04295 D91 -0.02098 D92 -0.03244 D93 -0.02357 D94 -0.01092 D95 -0.02239 D96 -0.01352 D97 -0.01101 D98 -0.02248 D99 -0.01360 D100 0.01009 D101 0.01061 D102 0.00549 D103 -0.00397 D104 -0.00345 D105 -0.00856 D106 0.00289 D107 0.00342 D108 -0.00170 D109 0.00548 D110 -0.03035 D111 0.01224 D112 -0.02360 D113 -0.03073 D114 0.01339 D115 -0.03447 D116 0.00965 DIIS coeff's: 1.98512 -0.55454 -0.85041 0.40985 0.15407 DIIS coeff's: -0.11366 -0.00457 0.05270 -0.05393 0.01125 DIIS coeff's: -0.03589 Cosine: 0.955 > 0.500 Length: 1.053 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04309563 RMS(Int)= 0.00050378 Iteration 2 RMS(Cart)= 0.00068422 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01719 0.00006 0.00092 -0.00045 0.00047 3.01766 R2 3.07325 -0.00064 0.00055 -0.00054 0.00001 3.07326 R3 2.99185 0.00046 -0.00152 0.00035 -0.00117 2.99068 R4 2.82568 0.00019 0.00102 0.00003 0.00105 2.82673 R5 3.15504 0.00169 0.00436 0.00202 0.00638 3.16142 R6 3.02584 0.00003 0.00055 0.00004 0.00059 3.02643 R7 3.00812 -0.00038 -0.00089 -0.00108 -0.00197 3.00615 R8 2.78256 -0.00018 -0.00015 -0.00012 -0.00027 2.78229 R9 3.13804 -0.00050 -0.00040 -0.00037 -0.00077 3.13727 R10 3.00023 -0.00033 0.00139 -0.00066 0.00074 3.00096 R11 3.00213 -0.00075 -0.00077 -0.00084 -0.00160 3.00053 R12 2.80769 0.00005 -0.00023 0.00031 0.00008 2.80777 R13 2.73670 0.00018 -0.00174 0.00001 -0.00173 2.73497 R14 1.87199 -0.00075 -0.00039 -0.00026 -0.00064 1.87135 R15 1.86946 -0.00083 0.00092 -0.00063 0.00029 1.86976 R16 1.85431 0.00124 0.00042 0.00089 0.00131 1.85562 R17 1.83877 -0.00018 0.00006 -0.00022 -0.00017 1.83861 R18 2.65019 0.00008 0.00058 -0.00009 0.00049 2.65068 R19 1.83305 0.00008 0.00015 0.00014 0.00029 1.83334 R20 2.66960 0.00026 0.00121 0.00004 0.00125 2.67085 R21 1.83273 0.00003 0.00002 0.00007 0.00008 1.83281 R22 2.68077 0.00029 0.00037 0.00041 0.00078 2.68155 R23 2.72958 0.00042 0.00062 0.00061 0.00123 2.73081 R24 2.30104 -0.00007 0.00007 -0.00011 -0.00004 2.30100 R25 2.74109 0.00007 -0.00002 -0.00024 -0.00026 2.74083 R26 2.59748 -0.00012 -0.00022 -0.00036 -0.00056 2.59692 R27 2.63892 -0.00011 0.00013 -0.00029 -0.00015 2.63877 R28 2.58832 0.00003 0.00033 -0.00002 0.00032 2.58864 R29 2.60765 -0.00008 0.00069 -0.00041 0.00028 2.60793 R30 1.91608 -0.00010 -0.00030 0.00002 -0.00028 1.91579 R31 2.70501 -0.00010 -0.00004 -0.00010 -0.00014 2.70487 R32 2.43292 0.00009 -0.00021 0.00019 -0.00003 2.43290 R33 2.61480 -0.00016 0.00002 -0.00023 -0.00022 2.61458 R34 2.46548 0.00005 -0.00005 0.00019 0.00014 2.46562 R35 2.89426 0.00006 -0.00104 0.00022 -0.00082 2.89344 R36 2.06750 0.00000 0.00051 -0.00025 0.00026 2.06776 R37 2.06444 0.00001 0.00008 0.00004 0.00012 2.06456 R38 2.91631 -0.00006 -0.00015 -0.00024 -0.00039 2.91593 R39 2.07252 -0.00003 0.00016 -0.00021 -0.00005 2.07247 R40 2.92455 -0.00012 0.00002 -0.00009 -0.00007 2.92449 R41 2.06748 -0.00005 -0.00023 0.00006 -0.00017 2.06731 R42 2.90308 -0.00024 -0.00058 -0.00010 -0.00068 2.90240 R43 2.07964 0.00004 -0.00041 0.00028 -0.00013 2.07952 R44 2.07880 -0.00004 -0.00017 -0.00011 -0.00028 2.07853 R45 2.61549 -0.00001 0.00017 -0.00016 0.00001 2.61550 R46 2.77008 0.00002 0.00025 -0.00008 0.00016 2.77025 R47 2.06033 -0.00025 -0.00039 -0.00017 -0.00056 2.05977 R48 2.04575 0.00001 0.00031 -0.00015 0.00016 2.04591 A1 1.82046 0.00037 0.00147 0.00085 0.00232 1.82278 A2 1.78683 -0.00002 0.00174 -0.00025 0.00149 1.78832 A3 1.98660 0.00043 0.00040 -0.00047 -0.00007 1.98653 A4 1.84919 -0.00057 0.00009 0.00002 0.00010 1.84929 A5 1.92540 -0.00024 -0.00195 0.00022 -0.00173 1.92366 A6 2.07284 0.00006 -0.00123 -0.00023 -0.00146 2.07138 A7 1.71243 0.00016 0.00346 0.00064 0.00410 1.71653 A8 1.80235 0.00064 0.00009 0.00063 0.00073 1.80309 A9 1.98674 -0.00051 -0.00320 -0.00112 -0.00432 1.98242 A10 1.78255 -0.00017 -0.00344 0.00039 -0.00305 1.77950 A11 2.03494 0.00001 0.00122 -0.00138 -0.00016 2.03479 A12 2.09184 -0.00001 0.00205 0.00103 0.00308 2.09492 A13 1.81052 -0.00027 -0.00271 0.00030 -0.00239 1.80813 A14 1.80552 0.00049 0.00330 0.00245 0.00575 1.81127 A15 1.89804 -0.00041 -0.00106 -0.00138 -0.00244 1.89561 A16 1.77777 -0.00001 -0.00260 -0.00100 -0.00359 1.77418 A17 2.08578 0.00033 0.00375 0.00072 0.00446 2.09024 A18 2.05298 -0.00010 -0.00082 -0.00065 -0.00148 2.05150 A19 2.17407 0.00188 -0.00106 0.00174 0.00068 2.17475 A20 1.99464 -0.00072 0.00248 -0.00022 0.00226 1.99690 A21 2.11482 -0.00030 0.00102 -0.00096 0.00006 2.11488 A22 1.91533 0.00012 0.00125 -0.00055 0.00070 1.91603 A23 1.94135 0.00037 0.00086 0.00161 0.00246 1.94381 A24 1.93223 -0.00021 -0.00435 0.00097 -0.00337 1.92886 A25 1.94571 -0.00023 0.00210 -0.00146 0.00063 1.94635 A26 1.88598 -0.00006 -0.00058 -0.00018 -0.00076 1.88522 A27 1.89553 -0.00010 -0.00077 -0.00003 -0.00080 1.89473 A28 1.91902 -0.00014 -0.00054 -0.00002 -0.00058 1.91844 A29 2.26382 0.00028 0.00102 -0.00059 0.00038 2.26420 A30 2.18285 -0.00029 -0.00066 0.00075 0.00002 2.18287 A31 1.82755 0.00002 0.00018 0.00003 0.00019 1.82775 A32 2.01402 -0.00004 -0.00032 -0.00025 -0.00059 2.01342 A33 2.12973 -0.00007 -0.00010 -0.00043 -0.00058 2.12915 A34 2.12753 0.00011 -0.00023 0.00051 0.00023 2.12775 A35 2.12222 -0.00005 0.00008 -0.00007 0.00001 2.12223 A36 1.83619 -0.00005 0.00011 -0.00027 -0.00016 1.83603 A37 1.96430 0.00022 0.00466 -0.00091 0.00375 1.96805 A38 1.92050 -0.00034 -0.00395 0.00141 -0.00256 1.91794 A39 1.80696 0.00016 0.00152 -0.00115 0.00037 1.80733 A40 1.92039 0.00003 0.00060 0.00038 0.00098 1.92136 A41 1.94786 -0.00006 -0.00285 0.00037 -0.00248 1.94538 A42 1.90034 -0.00001 -0.00013 -0.00014 -0.00027 1.90007 A43 1.89937 0.00035 -0.00023 0.00014 -0.00009 1.89929 A44 1.82678 0.00005 0.00075 -0.00102 -0.00028 1.82650 A45 1.94795 -0.00020 -0.00046 0.00043 -0.00002 1.94793 A46 2.00563 -0.00038 -0.00069 0.00007 -0.00062 2.00501 A47 1.88394 -0.00000 -0.00005 -0.00014 -0.00019 1.88374 A48 1.90108 0.00017 0.00067 0.00053 0.00120 1.90228 A49 1.91561 0.00000 0.00040 -0.00039 0.00001 1.91561 A50 1.85482 -0.00012 0.00013 -0.00042 -0.00030 1.85453 A51 1.87550 0.00014 -0.00043 0.00037 -0.00006 1.87544 A52 1.95936 0.00025 -0.00201 0.00170 -0.00030 1.95905 A53 1.91185 -0.00015 0.00272 -0.00068 0.00203 1.91388 A54 1.94402 -0.00012 -0.00083 -0.00062 -0.00144 1.94258 A55 1.99949 0.00005 0.00025 0.00082 0.00107 2.00056 A56 1.96893 -0.00010 -0.00110 0.00013 -0.00097 1.96796 A57 1.94929 -0.00001 -0.00072 0.00015 -0.00058 1.94871 A58 1.75441 -0.00001 0.00012 -0.00026 -0.00015 1.75426 A59 1.88521 0.00001 0.00046 -0.00047 -0.00001 1.88521 A60 1.89446 0.00006 0.00120 -0.00047 0.00073 1.89519 A61 1.95569 -0.00011 -0.00062 -0.00050 -0.00112 1.95457 A62 1.87597 -0.00013 -0.00071 0.00022 -0.00048 1.87549 A63 1.94925 0.00005 -0.00015 -0.00032 -0.00047 1.94878 A64 1.75985 0.00026 0.00058 0.00015 0.00073 1.76058 A65 1.96059 -0.00005 0.00048 0.00022 0.00069 1.96128 A66 1.95272 -0.00002 0.00044 0.00029 0.00072 1.95344 A67 2.27425 0.00006 0.00013 -0.00023 -0.00012 2.27413 A68 1.86925 -0.00002 -0.00007 -0.00002 -0.00008 1.86916 A69 2.13931 -0.00004 -0.00003 0.00026 0.00024 2.13955 A70 2.10978 0.00006 0.00011 0.00016 0.00027 2.11005 A71 2.18770 -0.00005 -0.00006 -0.00012 -0.00017 2.18753 A72 1.98570 -0.00001 -0.00006 -0.00004 -0.00010 1.98560 A73 1.91559 0.00005 -0.00004 0.00018 0.00013 1.91572 A74 2.27061 -0.00010 -0.00008 -0.00010 -0.00018 2.27042 A75 2.09692 0.00005 0.00009 -0.00008 0.00002 2.09693 A76 2.20732 0.00008 0.00012 0.00023 0.00035 2.20767 A77 1.98347 0.00000 0.00011 0.00008 0.00018 1.98365 A78 2.09239 -0.00008 -0.00022 -0.00030 -0.00053 2.09187 A79 1.97618 0.00001 -0.00017 0.00008 -0.00007 1.97611 A80 2.10259 0.00003 0.00061 -0.00006 0.00054 2.10313 A81 2.20431 -0.00004 -0.00044 -0.00004 -0.00049 2.20383 D1 -2.05138 -0.00001 0.00748 0.00514 0.01263 -2.03875 D2 2.30738 0.00050 0.00629 0.00493 0.01122 2.31860 D3 0.04798 0.00017 0.00628 0.00571 0.01200 0.05997 D4 -3.11685 0.00024 0.00962 -0.00051 0.00911 -3.10774 D5 -1.23827 0.00015 0.01212 -0.00045 0.01168 -1.22659 D6 1.02640 -0.00036 0.00931 -0.00058 0.00873 1.03513 D7 2.73883 -0.00036 -0.01050 -0.00622 -0.01672 2.72211 D8 0.83616 -0.00056 -0.01280 -0.00707 -0.01986 0.81630 D9 -1.33975 0.00022 -0.00932 -0.00721 -0.01654 -1.35629 D10 -2.52168 -0.00010 0.00256 -0.00049 0.00206 -2.51962 D11 -0.69641 -0.00010 -0.00006 0.00023 0.00017 -0.69624 D12 1.59955 0.00003 0.00043 0.00128 0.00171 1.60126 D13 -2.28705 0.00049 0.03479 0.01331 0.04808 -2.23896 D14 2.15427 -0.00018 0.03447 0.01241 0.04689 2.20115 D15 -0.16023 -0.00002 0.03381 0.01172 0.04553 -0.11470 D16 0.90234 -0.00029 -0.02403 -0.00237 -0.02640 0.87594 D17 2.67351 0.00000 -0.02131 -0.00142 -0.02273 2.65078 D18 -1.32955 -0.00016 -0.02126 -0.00217 -0.02343 -1.35298 D19 -1.34699 -0.00005 -0.01028 0.00249 -0.00781 -1.35480 D20 3.08580 -0.00012 -0.00771 0.00268 -0.00502 3.08078 D21 0.89052 -0.00007 -0.00809 0.00274 -0.00534 0.88517 D22 0.82228 -0.00004 -0.01020 0.00393 -0.00629 0.81599 D23 2.69354 0.00039 -0.00831 0.00632 -0.00199 2.69156 D24 -1.29366 0.00051 -0.00900 0.00504 -0.00395 -1.29761 D25 -1.86790 0.00025 0.04594 0.01772 0.06365 -1.80424 D26 2.54015 0.00039 0.04867 0.01699 0.06567 2.60582 D27 0.22441 0.00003 0.04656 0.01742 0.06397 0.28838 D28 1.29090 0.00004 -0.01729 -0.00034 -0.01764 1.27325 D29 -0.85767 0.00010 -0.01847 -0.00122 -0.01968 -0.87735 D30 -2.88636 0.00019 -0.01733 -0.00109 -0.01842 -2.90478 D31 1.45190 -0.00006 -0.01219 -0.00763 -0.01982 1.43208 D32 -2.83802 -0.00010 -0.01264 -0.00733 -0.01997 -2.85799 D33 -0.69848 -0.00010 -0.01242 -0.00775 -0.02017 -0.71866 D34 -1.20568 0.00008 -0.00459 -0.00264 -0.00723 -1.21290 D35 -3.12360 -0.00011 -0.00459 -0.00270 -0.00729 -3.13089 D36 1.01148 -0.00003 -0.00456 -0.00300 -0.00757 1.00391 D37 -2.55870 0.00019 0.00120 -0.00329 -0.00209 -2.56079 D38 -0.40639 -0.00004 0.00069 -0.00372 -0.00302 -0.40941 D39 1.64720 0.00009 0.00169 -0.00347 -0.00178 1.64542 D40 2.07551 0.00035 -0.00214 0.00482 0.00268 2.07820 D41 -0.04705 0.00012 -0.00002 0.00325 0.00322 -0.04383 D42 -2.12993 0.00025 0.00110 0.00400 0.00509 -2.12483 D43 0.46027 0.00009 0.00014 0.00008 0.00021 0.46047 D44 -1.58101 0.00002 -0.00023 0.00122 0.00100 -1.58001 D45 2.57718 0.00005 -0.00058 0.00060 0.00001 2.57719 D46 -2.84741 0.00011 0.00391 0.00189 0.00580 -2.84160 D47 1.39450 0.00003 0.00355 0.00304 0.00660 1.40110 D48 -0.73049 0.00007 0.00320 0.00241 0.00561 -0.72488 D49 -0.16782 0.00004 0.00338 0.00131 0.00470 -0.16312 D50 3.00342 -0.00003 0.00209 0.00108 0.00318 3.00660 D51 3.11412 0.00005 0.00028 -0.00029 -0.00001 3.11411 D52 0.00219 -0.00002 -0.00101 -0.00053 -0.00154 0.00065 D53 -3.00889 -0.00003 -0.00278 -0.00043 -0.00319 -3.01208 D54 0.14662 0.00001 -0.00212 0.00053 -0.00157 0.14505 D55 0.00083 0.00002 0.00033 0.00094 0.00127 0.00210 D56 -3.12685 0.00005 0.00100 0.00190 0.00289 -3.12395 D57 -3.08421 -0.00005 0.00311 -0.00114 0.00197 -3.08224 D58 0.02375 0.00003 0.00457 -0.00088 0.00369 0.02744 D59 -0.10503 -0.00004 -0.00205 -0.00223 -0.00426 -0.10929 D60 3.00293 0.00004 -0.00059 -0.00196 -0.00254 3.00039 D61 -0.04444 0.00002 -0.00424 0.00183 -0.00242 -0.04685 D62 3.10155 0.00000 -0.00396 0.00093 -0.00303 3.09852 D63 -3.02384 0.00003 0.00087 0.00300 0.00389 -3.01995 D64 0.12215 0.00001 0.00116 0.00211 0.00327 0.12542 D65 -3.13549 0.00006 0.00100 0.00065 0.00165 -3.13384 D66 0.01037 -0.00002 0.00158 0.00008 0.00166 0.01203 D67 0.02701 -0.00002 0.00115 -0.00143 -0.00028 0.02673 D68 -3.11923 -0.00000 0.00085 -0.00049 0.00037 -3.11886 D69 0.00478 -0.00000 -0.00114 0.00056 -0.00058 0.00421 D70 -3.12340 0.00002 0.00146 0.00069 0.00215 -3.12126 D71 -0.00345 -0.00001 0.00049 -0.00093 -0.00044 -0.00389 D72 3.12326 -0.00005 -0.00021 -0.00196 -0.00216 3.12110 D73 0.71374 0.00033 0.01004 -0.00096 0.00908 0.72282 D74 2.77242 0.00034 0.00920 -0.00068 0.00852 2.78095 D75 -1.34152 0.00025 0.00872 -0.00077 0.00794 -1.33358 D76 2.86237 0.00007 0.00864 0.00050 0.00914 2.87151 D77 -1.36213 0.00007 0.00781 0.00078 0.00859 -1.35355 D78 0.80711 -0.00001 0.00732 0.00068 0.00801 0.81512 D79 -1.30919 0.00003 0.00700 0.00083 0.00783 -1.30137 D80 0.74949 0.00004 0.00616 0.00111 0.00727 0.75676 D81 2.91873 -0.00005 0.00568 0.00101 0.00669 2.92542 D82 2.80647 -0.00012 -0.00213 0.00310 0.00096 2.80744 D83 0.69065 -0.00003 -0.00101 0.00271 0.00170 0.69236 D84 -1.29226 -0.00009 -0.00254 0.00351 0.00097 -1.29129 D85 -1.39456 0.00014 -0.00229 0.00261 0.00032 -1.39424 D86 2.77280 0.00023 -0.00116 0.00223 0.00106 2.77387 D87 0.78989 0.00016 -0.00270 0.00303 0.00032 0.79022 D88 0.72110 0.00000 -0.00233 0.00288 0.00055 0.72165 D89 -1.39472 0.00010 -0.00121 0.00250 0.00129 -1.39343 D90 2.90556 0.00003 -0.00274 0.00330 0.00055 2.90611 D91 -1.51451 -0.00004 0.00015 -0.00147 -0.00132 -1.51583 D92 0.47608 -0.00009 -0.00059 -0.00133 -0.00192 0.47416 D93 2.55764 0.00002 0.00047 -0.00081 -0.00034 2.55730 D94 2.67429 -0.00010 0.00074 -0.00170 -0.00096 2.67333 D95 -1.61830 -0.00016 -0.00000 -0.00156 -0.00157 -1.61987 D96 0.46325 -0.00005 0.00106 -0.00104 0.00002 0.46327 D97 0.52300 -0.00001 -0.00072 -0.00160 -0.00232 0.52068 D98 2.51359 -0.00006 -0.00146 -0.00146 -0.00293 2.51066 D99 -1.68804 0.00005 -0.00040 -0.00094 -0.00134 -1.68938 D100 -0.77563 -0.00006 0.00051 -0.00236 -0.00185 -0.77748 D101 -2.82562 -0.00000 0.00120 -0.00196 -0.00075 -2.82637 D102 1.37034 -0.00009 0.00012 -0.00243 -0.00231 1.36804 D103 1.36177 -0.00005 0.00035 -0.00149 -0.00114 1.36063 D104 -0.68822 0.00000 0.00104 -0.00109 -0.00005 -0.68826 D105 -2.77544 -0.00008 -0.00005 -0.00156 -0.00160 -2.77704 D106 -2.94556 -0.00002 0.00132 -0.00229 -0.00097 -2.94653 D107 1.28764 0.00003 0.00201 -0.00188 0.00013 1.28777 D108 -0.79959 -0.00005 0.00093 -0.00235 -0.00142 -0.80101 D109 -0.00438 0.00001 0.00137 0.00000 0.00137 -0.00301 D110 3.12536 -0.00001 -0.00094 -0.00011 -0.00105 3.12431 D111 -3.11913 -0.00005 0.00020 -0.00020 -0.00000 -3.11914 D112 0.01060 -0.00007 -0.00210 -0.00032 -0.00242 0.00818 D113 -0.03779 -0.00004 -0.00329 -0.00000 -0.00330 -0.04109 D114 3.11839 -0.00002 -0.00046 0.00013 -0.00033 3.11806 D115 3.09931 0.00004 -0.00391 0.00060 -0.00331 3.09600 D116 -0.02769 0.00007 -0.00108 0.00074 -0.00034 -0.02804 Item Value Threshold Converged? Maximum Force 0.001880 0.002500 YES RMS Force 0.000275 0.001667 YES Maximum Displacement 0.185903 0.010000 NO RMS Displacement 0.043150 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.895354 0.000000 3 P 2.762777 5.370833 0.000000 4 O 1.596876 1.672952 4.086233 0.000000 5 O 1.626300 3.879414 1.660171 2.547525 0.000000 6 O 3.941223 1.601518 6.552054 2.478261 4.999502 7 O 1.582601 3.939740 3.255346 2.479002 2.562141 8 O 3.111404 1.590786 5.655817 2.560211 4.461069 9 O 3.304039 5.526387 1.588042 4.636317 2.552985 10 O 4.059192 6.354951 1.587810 5.086250 2.555959 11 O 8.632418 6.825504 10.588030 7.102101 8.981379 12 O 7.687592 5.632593 9.436778 6.168941 7.816712 13 O 5.052224 3.578677 7.036278 3.542264 5.409061 14 O 1.495840 3.152145 3.177289 2.591704 2.561992 15 O 3.701115 1.472326 5.662085 2.633911 4.186634 16 O 3.067871 5.947511 1.485807 4.510590 2.556987 17 O 8.002017 8.274022 9.582504 7.390574 8.627782 18 N 6.398031 5.548474 8.207158 5.114658 6.740932 19 N 4.801413 4.278406 7.013720 3.701403 5.635658 20 N 5.996356 6.233950 7.909711 5.405390 6.883994 21 N 7.831301 7.486653 9.412831 6.804937 8.157393 22 C 5.228727 2.656894 7.691576 3.679638 6.072597 23 C 6.312613 4.975552 8.161589 4.864820 6.585241 24 C 5.506357 3.311490 7.626960 3.923622 5.966851 25 C 7.304401 5.443799 9.379653 5.754197 7.753565 26 C 7.037473 4.808353 9.100631 5.453107 7.443844 27 C 5.836853 5.288946 7.787173 4.698474 6.405319 28 C 6.958834 7.076352 8.697941 6.242347 7.629739 29 C 6.821981 6.589839 8.580125 5.863891 7.342639 30 C 4.958442 4.955028 7.116251 4.220710 5.950989 31 C 7.578300 6.931819 9.181142 6.397651 7.809441 32 H 2.132139 4.816595 2.790429 3.327436 2.628623 33 H 2.664256 2.157957 4.984893 2.652867 3.998033 34 H 4.541004 6.942384 2.144999 5.540052 3.093581 35 H 2.872294 4.905822 2.139884 4.196520 2.609608 36 H 8.970130 7.310401 10.956662 7.478456 9.380637 37 H 7.744027 5.563464 9.433706 6.262889 7.832608 38 H 4.142890 3.286885 6.501289 2.862277 5.022460 39 H 5.687426 2.854600 8.111981 4.225796 6.527344 40 H 5.901028 3.499669 8.459431 4.384358 6.861719 41 H 6.782369 5.605818 8.334920 5.407348 6.801397 42 H 5.314346 3.154348 7.208841 3.821517 5.570970 43 H 7.245367 5.333402 9.523096 5.708409 7.910137 44 H 7.613485 5.119404 9.818568 6.023727 8.160060 45 H 4.399587 4.526207 6.695353 3.839687 5.605241 46 H 8.327499 7.574226 9.803620 7.110341 8.422033 6 7 8 9 10 6 O 0.000000 7 O 4.501028 0.000000 8 O 2.480154 4.011860 0.000000 9 O 6.936523 4.193172 5.564664 0.000000 10 O 7.510025 4.563798 6.901994 2.462039 0.000000 11 O 5.612455 8.836668 8.071128 11.391813 10.911397 12 O 4.924547 8.353888 7.051706 9.979754 9.633415 13 O 2.749999 5.415849 4.986667 7.808905 7.504172 14 O 4.455338 2.648491 2.733993 2.984000 4.603747 15 O 2.615926 5.011440 2.653793 5.622016 6.379270 16 O 6.923366 2.810007 6.039263 2.659323 2.628793 17 O 7.247325 6.888994 8.797358 10.883075 10.248275 18 N 4.474162 6.201775 6.735047 9.276366 8.614808 19 N 3.208484 4.330486 5.020789 8.002236 7.834299 20 N 5.294431 4.925120 6.581064 9.049213 8.812275 21 N 6.389553 7.223763 8.491232 10.674725 9.785051 22 C 1.447286 5.846492 3.662111 8.062043 8.480180 23 C 3.974290 6.476454 6.327044 9.057567 8.510415 24 C 2.480674 6.152477 4.690803 8.139987 8.146919 25 C 4.214021 7.554213 6.675492 10.133085 9.816740 26 C 3.817886 7.601112 6.098659 9.644649 9.522014 27 C 4.181737 5.376436 6.232425 8.888449 8.392525 28 C 6.041044 5.962944 7.651533 9.940532 9.403594 29 C 5.495989 6.106548 7.431321 9.801734 9.141605 30 C 4.025969 4.097668 5.334449 8.141773 8.082867 31 C 5.859327 7.231425 8.102418 10.360876 9.469213 32 H 5.474233 0.990277 4.839393 3.857126 4.101066 33 H 3.326110 3.676672 0.989433 4.746322 6.306326 34 H 7.965052 4.746747 7.528068 3.285037 0.972948 35 H 6.352540 3.903734 4.750278 0.981951 3.303806 36 H 5.998368 9.009589 8.478497 11.841708 11.320805 37 H 5.060299 8.575157 6.961748 9.834279 9.609136 38 H 2.249912 3.980165 4.140717 7.357718 7.351276 39 H 2.090334 6.497456 3.670984 8.282163 8.906689 40 H 2.007310 6.288227 4.250200 8.906301 9.306370 41 H 4.818262 7.018965 7.062595 9.261798 8.479185 42 H 2.871126 6.197730 4.642626 7.603523 7.618319 43 H 3.901055 7.376755 6.365149 10.260520 10.121163 44 H 4.059405 8.219233 6.228505 10.247768 10.331460 45 H 3.774795 3.514179 4.615899 7.590316 7.828057 46 H 6.545905 8.094224 8.845278 10.970219 9.952955 11 12 13 14 15 11 O 0.000000 12 O 2.695816 0.000000 13 O 3.605601 3.098255 0.000000 14 O 9.640704 8.511872 6.109652 0.000000 15 O 6.909695 5.175852 3.852694 3.828404 0.000000 16 O 10.993077 10.171841 7.489921 3.566762 6.546883 17 O 7.197528 8.847880 6.448505 9.223090 9.386299 18 N 3.203528 4.298935 2.333487 7.656909 6.101086 19 N 5.103500 5.734487 2.856810 5.936907 5.352569 20 N 6.859718 7.975111 5.188994 7.093186 7.480340 21 N 4.570653 6.320727 4.563044 9.172884 8.210984 22 C 4.551873 3.754621 2.434852 5.754548 3.014151 23 C 2.480343 2.879214 1.419013 7.453702 5.228452 24 C 3.652341 2.455701 1.445082 6.277211 3.261300 25 C 1.402679 2.378856 2.345677 8.270571 5.623228 26 C 2.448077 1.413353 2.394854 7.820912 4.652631 27 C 4.313595 5.377930 2.853485 7.082123 6.145422 28 C 6.348212 7.803409 5.286937 8.180028 8.176665 29 C 5.002045 6.479280 4.182344 8.110602 7.498726 30 C 6.336502 7.105459 4.210519 6.017954 6.217182 31 C 3.469928 5.086252 3.659222 8.901943 7.462048 32 H 9.669620 9.167732 6.249096 3.002743 5.778647 33 H 8.879570 7.777158 5.624405 1.894990 3.031922 34 H 11.070490 9.969001 7.753812 5.255736 7.064911 35 H 11.126991 9.728095 7.537728 2.179544 5.083965 36 H 0.970160 3.649926 4.060282 10.028112 7.554640 37 H 3.618688 0.969882 3.608540 8.438274 4.878583 38 H 5.071678 5.237428 2.273253 5.206541 4.343629 39 H 5.165473 4.000888 3.367142 5.969986 2.863876 40 H 4.233608 4.080106 2.828530 6.457584 4.063567 41 H 2.624534 2.690006 2.088667 7.969446 5.639252 42 H 4.419684 2.561331 2.057528 6.000998 2.649284 43 H 2.077870 3.317223 2.686069 8.147888 5.748890 44 H 2.894560 2.086809 3.306599 8.242691 4.952248 45 H 7.064350 7.565704 4.628239 5.279530 5.907953 46 H 3.201330 4.877472 4.102018 9.653511 7.930728 16 17 18 19 20 16 O 0.000000 17 O 8.955356 0.000000 18 N 8.330486 4.605176 0.000000 19 N 6.885471 4.076717 2.489993 0.000000 20 N 7.331461 2.306800 4.098328 2.382275 0.000000 21 N 9.240993 3.062111 2.255888 3.569163 3.770115 22 C 8.181111 7.673369 4.262864 3.750868 5.990438 23 C 8.530730 6.021967 1.450383 3.192859 5.252299 24 C 8.232529 7.635991 3.536950 3.876923 6.248187 25 C 9.781610 6.731017 2.523417 3.980132 5.986416 26 C 9.701023 8.008690 3.693441 4.712180 6.957886 27 C 7.700514 3.606387 1.374231 1.369851 2.740429 28 C 8.187907 1.217634 3.610241 2.860302 1.431353 29 C 8.310924 2.386718 2.218644 2.415445 2.426735 30 C 6.707305 3.470541 3.658458 1.380057 1.287435 31 C 9.217179 4.272391 1.396377 3.546123 4.500837 32 H 1.978430 7.314368 6.932106 5.156449 5.497855 33 H 5.371309 9.207572 7.347124 5.572703 6.971606 34 H 2.682235 9.959198 8.616346 7.905715 8.690954 35 H 2.999462 10.723953 9.099447 7.669164 8.763014 36 H 11.241835 6.590423 3.092998 5.014877 6.489229 37 H 10.280708 9.669478 5.132230 6.342944 8.654325 38 H 6.544605 5.084531 2.804005 1.013794 3.281926 39 H 8.713049 8.739508 5.300257 4.817182 7.010929 40 H 8.804747 7.191234 4.093674 3.539603 5.601051 41 H 8.800945 6.614543 2.070209 4.105358 6.059192 42 H 7.990944 8.466255 4.317523 4.646135 7.025445 43 H 9.805126 6.270743 2.665748 3.545520 5.414346 44 H 10.419796 8.609800 4.548875 5.312802 7.494574 45 H 6.238977 4.363683 4.541460 2.073569 2.059778 46 H 9.942181 5.193406 2.157915 4.539244 5.579694 21 22 23 24 25 21 N 0.000000 22 C 6.337850 0.000000 23 C 3.633218 3.421702 0.000000 24 C 5.774209 1.531144 2.345011 0.000000 25 C 4.394243 3.214783 1.543041 2.377120 0.000000 26 C 5.786624 2.556070 2.367408 1.547572 1.535883 27 C 2.263826 4.348397 2.557344 4.060313 3.460010 28 C 2.583684 6.480809 4.974936 6.461516 5.726303 29 C 1.383577 5.687184 3.640421 5.402310 4.451841 30 C 4.073626 4.815300 4.544718 5.170783 5.275554 31 C 1.304748 5.602158 2.526024 4.812038 3.338575 32 H 7.800199 6.806655 7.264411 7.039521 8.420074 33 H 9.037252 4.556755 6.994169 5.444968 7.481278 34 H 9.585297 8.936072 8.646262 8.539547 10.029593 35 H 10.573181 7.520165 8.848457 7.760415 9.820160 36 H 4.012205 5.056029 2.821868 4.311087 1.936604 37 H 7.222228 3.880590 3.686002 2.697619 3.232770 38 H 4.352428 2.914237 3.034399 3.128589 3.791436 39 H 7.398490 1.094214 4.336492 2.166212 3.942044 40 H 5.973738 1.092516 3.461973 2.182227 2.964326 41 H 3.952121 4.234892 1.096702 2.907272 2.164533 42 H 6.571539 2.160582 3.070267 1.093972 3.284891 43 H 4.330478 2.984613 2.154568 2.694157 1.100432 44 H 6.541621 2.635428 3.346606 2.213732 2.197783 45 H 5.156219 4.807015 5.223936 5.408347 5.892682 46 H 2.132097 6.115152 2.794979 5.129277 3.451799 26 27 28 29 30 26 C 0.000000 27 C 4.532581 0.000000 28 C 6.921223 2.470330 0.000000 29 C 5.711832 1.384063 1.465952 0.000000 30 C 6.039203 2.323895 2.374268 2.707789 0.000000 31 C 4.691930 2.194017 3.576833 2.136133 4.443228 32 H 8.485771 6.111572 6.491734 6.720452 4.831019 33 H 6.910224 6.801371 8.093110 7.951560 5.769453 34 H 9.869794 8.369752 9.200001 8.988511 8.086646 35 H 9.288950 8.658179 9.741703 9.628804 7.788555 36 H 3.262134 4.091451 5.846164 4.543497 6.129899 37 H 1.952144 6.134650 8.588315 7.304855 7.700635 38 H 4.198262 2.091831 3.868636 3.334642 2.100350 39 H 2.947426 5.440564 7.551162 6.774174 5.815836 40 H 2.702187 4.075790 6.045079 5.307589 4.523806 41 H 2.748863 3.343472 5.647591 4.245114 5.427503 42 H 2.195859 4.880554 7.283897 6.228183 5.906406 43 H 2.155759 3.198220 5.263635 4.158895 4.714259 44 H 1.099909 5.253718 7.533196 6.408889 6.557239 45 H 6.442840 3.283022 3.367583 3.796103 1.089984 46 H 4.759274 3.222352 4.605593 3.193985 5.507699 31 32 33 34 35 31 C 0.000000 32 H 7.870660 0.000000 33 H 8.691617 4.368893 0.000000 34 H 9.352979 4.180426 6.970297 0.000000 35 H 10.258276 3.730333 3.879146 4.111864 0.000000 36 H 3.072126 9.829996 9.289190 11.418722 11.578232 37 H 5.997902 9.382174 7.659941 10.024196 9.564674 38 H 4.075893 4.887060 4.730572 7.536570 6.974189 39 H 6.617116 7.444915 4.578259 9.453751 7.680337 40 H 5.342966 7.268455 5.191117 9.702344 8.344866 41 H 2.705429 7.729019 7.664615 8.578551 9.151140 42 H 5.561738 7.026056 5.285636 8.084874 7.262274 43 H 3.532529 8.283456 7.222545 10.339641 9.870628 44 H 5.520892 9.143770 7.109809 10.734107 9.809839 45 H 5.455549 4.285358 4.983003 7.908512 7.149968 46 H 1.082648 8.715449 9.446171 9.831737 10.911482 36 37 38 39 40 36 H 0.000000 37 H 4.579275 0.000000 38 H 5.169766 5.728286 0.000000 39 H 5.759097 3.880577 3.955010 0.000000 40 H 4.580778 4.370372 2.919690 1.778765 0.000000 41 H 3.074083 3.502396 3.951314 5.041129 4.417681 42 H 5.172538 2.463503 3.810617 2.416749 3.070219 43 H 2.218922 4.064260 3.440709 3.767348 2.386306 44 H 3.647491 2.325770 4.782353 2.710896 2.592214 45 H 6.941390 8.056365 2.360172 5.699304 4.593413 46 H 2.839406 5.812257 4.956743 7.057582 5.907216 41 42 43 44 45 41 H 0.000000 42 H 3.331762 0.000000 43 H 3.049563 3.753035 0.000000 44 H 3.812152 2.811669 2.434187 0.000000 45 H 6.132852 6.055523 5.291788 6.875340 0.000000 46 H 2.595355 5.794722 3.890921 5.608254 6.501282 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.936674 0.147513 -0.488936 2 15 0 1.084297 -1.950927 -1.229426 3 15 0 4.931819 0.810853 1.303356 4 8 0 1.491073 -0.529573 -0.446449 5 8 0 3.447384 0.110309 1.054645 6 8 0 -0.420514 -1.574532 -1.627834 7 8 0 2.595658 1.661718 -0.797991 8 8 0 1.835704 -1.827608 -2.626130 9 8 0 5.954638 -0.287179 0.783700 10 8 0 5.134483 0.719427 2.875523 11 8 0 -5.339325 -1.749452 1.069267 12 8 0 -3.433487 -3.534872 1.738206 13 8 0 -1.810438 -1.109007 0.698943 14 8 0 3.911190 -0.563830 -1.373158 15 8 0 1.264967 -3.153335 -0.399175 16 8 0 4.926688 2.163599 0.688803 17 8 0 -3.458073 4.949556 -0.771547 18 7 0 -3.267888 0.692419 0.974381 19 7 0 -1.715776 1.265695 -0.886363 20 7 0 -1.886459 3.512810 -1.658743 21 7 0 -4.288228 2.698274 1.130845 22 6 0 -1.522880 -2.456328 -1.308678 23 6 0 -3.082629 -0.728405 1.199213 24 6 0 -1.867612 -2.457693 0.183154 25 6 0 -4.082531 -1.639005 0.456260 26 6 0 -3.305247 -2.963674 0.451794 27 6 0 -2.716500 1.509403 0.016769 28 6 0 -2.954746 3.840844 -0.764356 29 6 0 -3.344778 2.738354 0.119618 30 6 0 -1.350213 2.342411 -1.668415 31 6 0 -4.218930 1.488870 1.615516 32 1 0 3.330714 2.242894 -0.477715 33 1 0 2.788261 -1.589828 -2.503355 34 1 0 4.979605 1.578187 3.305839 35 1 0 5.671016 -0.635912 -0.089325 36 1 0 -5.866948 -0.976588 0.813322 37 1 0 -2.939399 -4.369274 1.756137 38 1 0 -1.180120 0.405039 -0.875237 39 1 0 -1.294982 -3.473106 -1.642635 40 1 0 -2.346904 -2.063670 -1.909008 41 1 0 -3.164501 -0.913168 2.277135 42 1 0 -1.128929 -3.050124 0.731009 43 1 0 -4.166474 -1.278097 -0.579911 44 1 0 -3.662206 -3.646646 -0.333018 45 1 0 -0.523934 2.129734 -2.346719 46 1 0 -4.801791 1.094132 2.438063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1659326 0.0771365 0.0631775 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4170.2842803482 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50645355 A.U. after 12 cycles Convg = 0.8608D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001211318 RMS 0.000178680 Step number 60 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 1.62D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.02009 0.00245 0.00342 0.00427 0.00639 Eigenvalues --- 0.00746 0.01006 0.01047 0.01190 0.01312 Eigenvalues --- 0.01400 0.01489 0.02015 0.02170 0.02314 Eigenvalues --- 0.02405 0.02432 0.02545 0.02760 0.02863 Eigenvalues --- 0.02994 0.03274 0.03639 0.03842 0.04369 Eigenvalues --- 0.04497 0.04894 0.05352 0.05408 0.05488 Eigenvalues --- 0.05594 0.05635 0.05810 0.05941 0.06105 Eigenvalues --- 0.06638 0.06917 0.07602 0.07662 0.08105 Eigenvalues --- 0.08998 0.09752 0.12054 0.12472 0.13028 Eigenvalues --- 0.13866 0.14158 0.14390 0.15058 0.15341 Eigenvalues --- 0.15542 0.15760 0.15881 0.15983 0.16023 Eigenvalues --- 0.16062 0.16142 0.16196 0.16339 0.16566 Eigenvalues --- 0.17178 0.17302 0.17511 0.18251 0.18479 Eigenvalues --- 0.19982 0.20367 0.21272 0.22236 0.22463 Eigenvalues --- 0.22611 0.22912 0.23797 0.24364 0.24902 Eigenvalues --- 0.24952 0.25004 0.25376 0.25391 0.26056 Eigenvalues --- 0.27148 0.27335 0.27672 0.29197 0.30800 Eigenvalues --- 0.32671 0.33917 0.34105 0.34226 0.34287 Eigenvalues --- 0.34309 0.34567 0.35795 0.37905 0.39231 Eigenvalues --- 0.40064 0.40364 0.41677 0.43031 0.44226 Eigenvalues --- 0.45585 0.46256 0.49548 0.50953 0.51097 Eigenvalues --- 0.51508 0.52482 0.54630 0.55137 0.56646 Eigenvalues --- 0.57766 0.58264 0.59386 0.61361 0.63534 Eigenvalues --- 0.66494 0.68975 0.74164 0.75257 0.77298 Eigenvalues --- 0.79587 0.82952 0.91485 0.94444 0.95212 Eigenvalues --- 0.95478 0.97644 0.99299 1.00041 1.00317 Eigenvalues --- 1.02282 1.223771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.020093 Eigenvector: 1 R1 -0.01275 R2 -0.03811 R3 0.02932 R4 0.00271 R5 0.04135 R6 0.00494 R7 -0.01708 R8 -0.00040 R9 0.01486 R10 -0.01908 R11 -0.00173 R12 -0.00320 R13 -0.00946 R14 -0.02704 R15 0.00291 R16 0.00491 R17 -0.00003 R18 0.00366 R19 -0.00151 R20 0.00678 R21 0.00013 R22 0.00643 R23 -0.01321 R24 -0.00042 R25 -0.01246 R26 0.00456 R27 -0.00371 R28 0.00144 R29 -0.01356 R30 -0.00025 R31 0.00800 R32 0.00499 R33 0.00175 R34 0.00118 R35 -0.00316 R36 -0.00135 R37 -0.00095 R38 -0.00158 R39 0.00068 R40 0.00376 R41 0.00337 R42 0.00400 R43 -0.00278 R44 -0.00059 R45 -0.00403 R46 0.00255 R47 0.00000 R48 -0.00014 A1 0.04395 A2 -0.03895 A3 -0.01854 A4 0.00308 A5 0.02753 A6 -0.01193 A7 -0.03272 A8 -0.00994 A9 0.01677 A10 0.02196 A11 0.00270 A12 -0.00484 A13 0.01718 A14 -0.00463 A15 -0.01436 A16 -0.03197 A17 0.02383 A18 0.00836 A19 -0.07177 A20 0.03143 A21 -0.00995 A22 -0.02211 A23 -0.00295 A24 0.00849 A25 -0.00619 A26 -0.00209 A27 0.00237 A28 -0.00352 A29 -0.00591 A30 0.00900 A31 -0.00044 A32 0.00653 A33 -0.01446 A34 0.00102 A35 -0.00676 A36 0.00082 A37 -0.02029 A38 0.01846 A39 0.00844 A40 -0.01539 A41 0.00564 A42 0.00571 A43 -0.01173 A44 -0.01219 A45 -0.00028 A46 0.02135 A47 0.01273 A48 -0.01070 A49 -0.00253 A50 0.00561 A51 0.00277 A52 -0.01843 A53 0.00877 A54 0.00440 A55 -0.00830 A56 -0.00244 A57 0.00113 A58 -0.00530 A59 0.00608 A60 0.00940 A61 0.00347 A62 -0.01048 A63 -0.00272 A64 -0.00245 A65 0.00337 A66 0.00852 A67 0.00199 A68 0.00091 A69 -0.00308 A70 -0.00152 A71 -0.00090 A72 0.00240 A73 -0.00106 A74 0.00137 A75 -0.00088 A76 0.00086 A77 0.00517 A78 -0.00609 A79 -0.00021 A80 0.00206 A81 -0.00164 D1 0.27883 D2 0.27482 D3 0.33135 D4 -0.15585 D5 -0.18081 D6 -0.17507 D7 0.20588 D8 0.17164 D9 0.14046 D10 -0.30290 D11 -0.29119 D12 -0.29356 D13 0.00661 D14 0.02087 D15 0.00611 D16 -0.08986 D17 -0.12095 D18 -0.10022 D19 0.00708 D20 0.03749 D21 0.03813 D22 0.10394 D23 0.09383 D24 0.09384 D25 0.05879 D26 0.05203 D27 0.04200 D28 -0.02848 D29 -0.00785 D30 -0.02707 D31 0.05677 D32 0.04273 D33 0.05411 D34 0.00183 D35 0.00875 D36 0.00695 D37 -0.07614 D38 -0.06419 D39 -0.08417 D40 0.04123 D41 0.06145 D42 0.05197 D43 -0.01309 D44 -0.00274 D45 -0.01272 D46 0.01228 D47 0.02263 D48 0.01265 D49 0.01009 D50 0.01726 D51 -0.01218 D52 -0.00501 D53 -0.01720 D54 -0.03073 D55 0.00227 D56 -0.01126 D57 0.04336 D58 0.03530 D59 -0.00130 D60 -0.00936 D61 -0.03373 D62 -0.01368 D63 0.01254 D64 0.03259 D65 -0.00992 D66 -0.00636 D67 0.01996 D68 -0.00119 D69 -0.00471 D70 0.03800 D71 0.00146 D72 0.01596 D73 -0.11489 D74 -0.12104 D75 -0.12197 D76 -0.11674 D77 -0.12289 D78 -0.12382 D79 -0.11622 D80 -0.12237 D81 -0.12330 D82 0.02931 D83 0.03979 D84 0.02961 D85 0.01849 D86 0.02897 D87 0.01879 D88 0.04156 D89 0.05204 D90 0.04186 D91 -0.02127 D92 -0.03323 D93 -0.02314 D94 -0.01121 D95 -0.02317 D96 -0.01309 D97 -0.01240 D98 -0.02435 D99 -0.01427 D100 0.00972 D101 0.01094 D102 0.00457 D103 -0.00460 D104 -0.00339 D105 -0.00976 D106 0.00304 D107 0.00425 D108 -0.00212 D109 0.00619 D110 -0.03157 D111 0.01259 D112 -0.02517 D113 -0.03357 D114 0.01291 D115 -0.03732 D116 0.00916 DIIS coeff's: 1.57369 -0.60418 -0.28128 0.32420 -0.04925 DIIS coeff's: 0.09077 -0.07427 -0.00549 -0.03622 0.03259 DIIS coeff's: -0.00236 0.03180 Cosine: 0.923 > 0.500 Length: 1.459 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03721494 RMS(Int)= 0.00021043 Iteration 2 RMS(Cart)= 0.00038764 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01766 -0.00065 0.00027 -0.00059 -0.00032 3.01733 R2 3.07326 -0.00030 0.00112 0.00054 0.00166 3.07492 R3 2.99068 0.00057 -0.00034 0.00015 -0.00019 2.99049 R4 2.82673 -0.00018 -0.00019 -0.00007 -0.00026 2.82647 R5 3.16142 0.00055 0.00199 0.00093 0.00293 3.16435 R6 3.02643 -0.00010 0.00017 0.00011 0.00029 3.02672 R7 3.00615 -0.00032 -0.00062 -0.00036 -0.00098 3.00517 R8 2.78229 -0.00003 -0.00022 0.00009 -0.00013 2.78216 R9 3.13727 -0.00011 -0.00234 -0.00035 -0.00269 3.13458 R10 3.00096 -0.00069 0.00052 -0.00036 0.00016 3.00113 R11 3.00053 -0.00022 -0.00076 0.00002 -0.00073 2.99979 R12 2.80777 0.00018 0.00039 0.00028 0.00067 2.80843 R13 2.73497 0.00063 -0.00107 0.00100 -0.00007 2.73490 R14 1.87135 -0.00009 -0.00022 0.00040 0.00018 1.87153 R15 1.86976 -0.00052 -0.00045 0.00004 -0.00041 1.86935 R16 1.85562 0.00066 0.00077 0.00009 0.00087 1.85649 R17 1.83861 -0.00005 -0.00027 0.00020 -0.00007 1.83853 R18 2.65068 -0.00013 0.00020 -0.00043 -0.00023 2.65045 R19 1.83334 0.00005 0.00021 0.00001 0.00021 1.83355 R20 2.67085 0.00001 0.00057 -0.00006 0.00051 2.67137 R21 1.83281 0.00001 0.00007 -0.00005 0.00002 1.83284 R22 2.68155 0.00007 0.00028 -0.00005 0.00023 2.68178 R23 2.73081 0.00017 0.00055 0.00011 0.00067 2.73148 R24 2.30100 -0.00011 -0.00005 -0.00006 -0.00011 2.30088 R25 2.74083 0.00011 0.00011 0.00011 0.00022 2.74105 R26 2.59692 0.00001 -0.00018 -0.00005 -0.00023 2.59669 R27 2.63877 -0.00009 -0.00025 -0.00003 -0.00028 2.63849 R28 2.58864 -0.00002 0.00015 -0.00004 0.00010 2.58874 R29 2.60793 -0.00011 -0.00025 -0.00001 -0.00026 2.60767 R30 1.91579 0.00001 -0.00014 0.00014 -0.00000 1.91579 R31 2.70487 -0.00003 -0.00011 0.00017 0.00007 2.70494 R32 2.43290 0.00005 0.00011 -0.00002 0.00009 2.43299 R33 2.61458 -0.00008 -0.00028 0.00006 -0.00022 2.61436 R34 2.46562 0.00007 0.00017 0.00011 0.00028 2.46590 R35 2.89344 -0.00004 -0.00068 -0.00012 -0.00081 2.89263 R36 2.06776 -0.00007 0.00002 -0.00009 -0.00008 2.06769 R37 2.06456 0.00001 0.00014 -0.00003 0.00011 2.06467 R38 2.91593 -0.00002 -0.00010 0.00008 -0.00002 2.91591 R39 2.07247 -0.00003 -0.00008 -0.00004 -0.00012 2.07235 R40 2.92449 -0.00004 -0.00004 -0.00011 -0.00015 2.92434 R41 2.06731 0.00002 0.00005 0.00008 0.00013 2.06744 R42 2.90240 -0.00015 -0.00028 -0.00042 -0.00070 2.90170 R43 2.07952 0.00014 0.00017 0.00014 0.00032 2.07983 R44 2.07853 -0.00002 -0.00021 0.00004 -0.00017 2.07836 R45 2.61550 -0.00006 -0.00003 -0.00013 -0.00016 2.61534 R46 2.77025 -0.00001 0.00003 0.00011 0.00015 2.77039 R47 2.05977 -0.00006 -0.00024 0.00014 -0.00011 2.05966 R48 2.04591 -0.00004 0.00002 0.00000 0.00002 2.04593 A1 1.82278 0.00014 0.00035 -0.00034 0.00001 1.82280 A2 1.78832 -0.00002 -0.00016 0.00071 0.00056 1.78888 A3 1.98653 0.00011 -0.00044 0.00037 -0.00007 1.98646 A4 1.84929 -0.00029 -0.00031 -0.00078 -0.00108 1.84820 A5 1.92366 -0.00016 0.00027 -0.00028 -0.00001 1.92365 A6 2.07138 0.00019 0.00027 0.00022 0.00050 2.07188 A7 1.71653 0.00011 0.00044 0.00049 0.00093 1.71746 A8 1.80309 0.00017 0.00031 -0.00044 -0.00013 1.80295 A9 1.98242 -0.00018 -0.00097 0.00006 -0.00091 1.98151 A10 1.77950 0.00028 0.00041 0.00083 0.00125 1.78074 A11 2.03479 -0.00022 -0.00077 -0.00067 -0.00145 2.03334 A12 2.09492 -0.00007 0.00070 -0.00011 0.00059 2.09551 A13 1.80813 0.00024 0.00041 0.00110 0.00151 1.80963 A14 1.81127 0.00002 0.00173 -0.00041 0.00132 1.81259 A15 1.89561 -0.00017 -0.00001 -0.00065 -0.00068 1.89493 A16 1.77418 -0.00001 -0.00121 -0.00080 -0.00202 1.77217 A17 2.09024 -0.00013 0.00021 0.00004 0.00026 2.09049 A18 2.05150 0.00011 -0.00073 0.00074 -0.00000 2.05150 A19 2.17475 0.00121 0.00067 0.00062 0.00130 2.17605 A20 1.99690 -0.00023 0.00260 0.00064 0.00323 2.00013 A21 2.11488 -0.00043 -0.00158 -0.00129 -0.00288 2.11200 A22 1.91603 -0.00003 0.00033 -0.00098 -0.00065 1.91538 A23 1.94381 0.00010 0.00208 -0.00092 0.00116 1.94497 A24 1.92886 0.00022 -0.00018 0.00030 0.00012 1.92898 A25 1.94635 -0.00009 -0.00069 0.00095 0.00026 1.94660 A26 1.88522 -0.00002 -0.00026 -0.00018 -0.00044 1.88478 A27 1.89473 0.00001 -0.00027 0.00030 0.00003 1.89476 A28 1.91844 -0.00005 -0.00025 0.00002 -0.00022 1.91823 A29 2.26420 0.00001 0.00036 -0.00093 -0.00055 2.26365 A30 2.18287 -0.00003 0.00010 0.00073 0.00085 2.18372 A31 1.82775 0.00001 0.00008 0.00008 0.00016 1.82791 A32 2.01342 0.00003 -0.00007 0.00001 -0.00002 2.01340 A33 2.12915 -0.00014 -0.00008 -0.00093 -0.00094 2.12821 A34 2.12775 0.00011 0.00009 0.00087 0.00103 2.12878 A35 2.12223 -0.00001 -0.00009 0.00005 -0.00005 2.12218 A36 1.83603 0.00002 -0.00010 0.00022 0.00012 1.83615 A37 1.96805 -0.00035 -0.00131 -0.00100 -0.00231 1.96574 A38 1.91794 0.00007 0.00033 -0.00034 0.00000 1.91794 A39 1.80733 0.00021 0.00130 0.00062 0.00192 1.80925 A40 1.92136 -0.00007 0.00025 -0.00071 -0.00046 1.92090 A41 1.94538 0.00019 -0.00027 0.00096 0.00069 1.94607 A42 1.90007 -0.00003 -0.00025 0.00060 0.00035 1.90042 A43 1.89929 0.00023 0.00016 -0.00063 -0.00048 1.89881 A44 1.82650 0.00002 -0.00042 0.00006 -0.00036 1.82614 A45 1.94793 -0.00015 -0.00051 0.00015 -0.00036 1.94757 A46 2.00501 -0.00030 -0.00070 -0.00030 -0.00100 2.00401 A47 1.88374 0.00006 0.00059 0.00034 0.00094 1.88468 A48 1.90228 0.00011 0.00082 0.00037 0.00119 1.90346 A49 1.91561 -0.00021 -0.00036 -0.00079 -0.00115 1.91446 A50 1.85453 -0.00004 -0.00024 0.00006 -0.00016 1.85436 A51 1.87544 0.00016 0.00002 -0.00001 0.00001 1.87545 A52 1.95905 0.00040 0.00077 0.00151 0.00227 1.96132 A53 1.91388 -0.00019 0.00039 -0.00081 -0.00042 1.91346 A54 1.94258 -0.00013 -0.00064 -0.00001 -0.00065 1.94192 A55 2.00056 0.00006 0.00095 0.00054 0.00149 2.00205 A56 1.96796 -0.00006 -0.00031 0.00000 -0.00031 1.96765 A57 1.94871 0.00002 -0.00024 0.00021 -0.00003 1.94868 A58 1.75426 0.00002 -0.00021 0.00032 0.00012 1.75437 A59 1.88521 -0.00004 -0.00014 -0.00065 -0.00079 1.88442 A60 1.89519 -0.00001 -0.00007 -0.00050 -0.00057 1.89462 A61 1.95457 -0.00006 -0.00063 0.00003 -0.00060 1.95397 A62 1.87549 -0.00001 0.00003 -0.00015 -0.00012 1.87537 A63 1.94878 0.00002 -0.00020 0.00012 -0.00008 1.94869 A64 1.76058 0.00010 -0.00003 -0.00007 -0.00009 1.76049 A65 1.96128 -0.00001 0.00042 0.00022 0.00064 1.96192 A66 1.95344 -0.00004 0.00044 -0.00020 0.00023 1.95368 A67 2.27413 0.00000 0.00018 -0.00029 -0.00010 2.27403 A68 1.86916 0.00001 -0.00007 0.00014 0.00007 1.86923 A69 2.13955 -0.00001 -0.00008 0.00018 0.00009 2.13963 A70 2.11005 0.00001 0.00016 -0.00011 0.00005 2.11010 A71 2.18753 -0.00000 -0.00015 0.00012 -0.00003 2.18750 A72 1.98560 -0.00000 -0.00001 -0.00001 -0.00001 1.98558 A73 1.91572 -0.00001 0.00011 -0.00020 -0.00009 1.91563 A74 2.27042 -0.00000 -0.00020 0.00036 0.00016 2.27058 A75 2.09693 0.00001 0.00008 -0.00013 -0.00005 2.09688 A76 2.20767 -0.00001 0.00018 -0.00009 0.00007 2.20774 A77 1.98365 0.00001 0.00011 0.00007 0.00019 1.98384 A78 2.09187 -0.00000 -0.00029 0.00001 -0.00027 2.09160 A79 1.97611 -0.00004 -0.00001 -0.00024 -0.00026 1.97585 A80 2.10313 0.00000 0.00025 0.00008 0.00034 2.10347 A81 2.20383 0.00003 -0.00025 0.00017 -0.00009 2.20374 D1 -2.03875 0.00023 0.00944 0.00893 0.01837 -2.02038 D2 2.31860 0.00050 0.00971 0.00964 0.01934 2.33794 D3 0.05997 0.00019 0.00976 0.00857 0.01833 0.07831 D4 -3.10774 0.00004 0.00997 -0.00260 0.00737 -3.10037 D5 -1.22659 -0.00004 0.00983 -0.00223 0.00760 -1.21899 D6 1.03513 -0.00010 0.01015 -0.00269 0.00745 1.04258 D7 2.72211 -0.00012 -0.00940 -0.00181 -0.01121 2.71089 D8 0.81630 -0.00018 -0.00963 -0.00145 -0.01108 0.80523 D9 -1.35629 0.00014 -0.00993 -0.00056 -0.01049 -1.36678 D10 -2.51962 -0.00012 -0.00220 -0.00348 -0.00567 -2.52529 D11 -0.69624 0.00024 -0.00157 -0.00256 -0.00413 -0.70037 D12 1.60126 0.00016 -0.00109 -0.00302 -0.00411 1.59715 D13 -2.23896 0.00026 0.00038 0.00484 0.00524 -2.23372 D14 2.20115 -0.00001 -0.00012 0.00500 0.00487 2.20603 D15 -0.11470 0.00001 -0.00085 0.00493 0.00407 -0.11063 D16 0.87594 -0.00014 -0.00949 -0.00543 -0.01492 0.86102 D17 2.65078 0.00010 -0.00882 -0.00479 -0.01361 2.63717 D18 -1.35298 -0.00000 -0.00896 -0.00503 -0.01399 -1.36697 D19 -1.35480 0.00019 -0.01096 0.00156 -0.00938 -1.36418 D20 3.08078 0.00012 -0.01031 0.00220 -0.00812 3.07267 D21 0.88517 0.00008 -0.01043 0.00192 -0.00853 0.87665 D22 0.81599 0.00025 0.01787 0.00500 0.02289 0.83887 D23 2.69156 0.00034 0.01947 0.00463 0.02409 2.71565 D24 -1.29761 0.00037 0.01745 0.00494 0.02239 -1.27523 D25 -1.80424 0.00018 0.00613 0.00911 0.01523 -1.78901 D26 2.60582 -0.00008 0.00557 0.00831 0.01388 2.61970 D27 0.28838 0.00003 0.00694 0.00841 0.01535 0.30373 D28 1.27325 -0.00002 0.01236 0.00088 0.01324 1.28649 D29 -0.87735 0.00026 0.01272 0.00276 0.01547 -0.86188 D30 -2.90478 0.00016 0.01215 0.00190 0.01406 -2.89072 D31 1.43208 -0.00004 -0.01030 -0.00419 -0.01449 1.41759 D32 -2.85799 -0.00002 -0.01016 -0.00341 -0.01356 -2.87156 D33 -0.71866 -0.00005 -0.01066 -0.00390 -0.01457 -0.73322 D34 -1.21290 0.00002 -0.00429 -0.00199 -0.00628 -1.21918 D35 -3.13089 -0.00006 -0.00397 -0.00185 -0.00582 -3.13671 D36 1.00391 -0.00002 -0.00441 -0.00157 -0.00598 0.99793 D37 -2.56079 0.00022 -0.00056 0.00182 0.00126 -2.55952 D38 -0.40941 0.00001 -0.00154 0.00116 -0.00038 -0.40980 D39 1.64542 0.00008 -0.00107 0.00171 0.00063 1.64605 D40 2.07820 0.00039 0.00159 0.00043 0.00203 2.08023 D41 -0.04383 0.00005 0.00101 -0.00097 0.00004 -0.04379 D42 -2.12483 0.00014 0.00188 -0.00099 0.00089 -2.12394 D43 0.46047 0.00010 -0.00465 -0.00079 -0.00544 0.45503 D44 -1.58001 0.00010 -0.00380 -0.00024 -0.00404 -1.58405 D45 2.57719 0.00010 -0.00483 -0.00077 -0.00560 2.57159 D46 -2.84160 0.00005 0.00083 -0.00184 -0.00101 -2.84261 D47 1.40110 0.00004 0.00169 -0.00129 0.00039 1.40149 D48 -0.72488 0.00004 0.00066 -0.00183 -0.00117 -0.72605 D49 -0.16312 0.00002 0.00468 0.00025 0.00493 -0.15819 D50 3.00660 -0.00005 0.00366 -0.00085 0.00280 3.00941 D51 3.11411 0.00007 0.00005 0.00107 0.00112 3.11523 D52 0.00065 0.00000 -0.00098 -0.00003 -0.00101 -0.00036 D53 -3.01208 0.00003 -0.00339 0.00079 -0.00261 -3.01469 D54 0.14505 0.00003 -0.00238 0.00007 -0.00232 0.14273 D55 0.00210 -0.00001 0.00098 -0.00015 0.00083 0.00293 D56 -3.12395 -0.00001 0.00199 -0.00087 0.00112 -3.12283 D57 -3.08224 -0.00011 -0.00032 -0.00217 -0.00249 -3.08473 D58 0.02744 -0.00003 0.00084 -0.00092 -0.00008 0.02736 D59 -0.10929 -0.00007 0.00046 -0.00241 -0.00197 -0.11126 D60 3.00039 0.00001 0.00162 -0.00116 0.00044 3.00083 D61 -0.04685 0.00005 0.00026 0.00022 0.00048 -0.04637 D62 3.09852 0.00008 0.00013 0.00130 0.00143 3.09995 D63 -3.01995 0.00003 -0.00046 0.00064 0.00017 -3.01978 D64 0.12542 0.00006 -0.00060 0.00173 0.00112 0.12654 D65 -3.13384 0.00005 0.00104 -0.00024 0.00081 -3.13304 D66 0.01203 -0.00006 0.00071 -0.00087 -0.00016 0.01187 D67 0.02673 -0.00000 -0.00106 0.00071 -0.00035 0.02638 D68 -3.11886 -0.00003 -0.00091 -0.00044 -0.00136 -3.12021 D69 0.00421 -0.00001 -0.00012 -0.00026 -0.00038 0.00382 D70 -3.12126 -0.00004 0.00090 -0.00199 -0.00108 -3.12234 D71 -0.00389 0.00001 -0.00054 0.00025 -0.00028 -0.00417 D72 3.12110 0.00001 -0.00162 0.00102 -0.00059 3.12051 D73 0.72282 0.00017 0.00345 0.00435 0.00780 0.73062 D74 2.78095 0.00023 0.00340 0.00485 0.00826 2.78920 D75 -1.33358 0.00021 0.00340 0.00531 0.00872 -1.32485 D76 2.87151 -0.00003 0.00317 0.00267 0.00583 2.87734 D77 -1.35355 0.00003 0.00312 0.00317 0.00629 -1.34726 D78 0.81512 0.00000 0.00312 0.00363 0.00675 0.82187 D79 -1.30137 0.00001 0.00285 0.00358 0.00642 -1.29495 D80 0.75676 0.00007 0.00280 0.00408 0.00687 0.76363 D81 2.92542 0.00004 0.00280 0.00454 0.00734 2.93276 D82 2.80744 -0.00006 0.00149 -0.00024 0.00126 2.80869 D83 0.69236 -0.00004 0.00154 -0.00072 0.00082 0.69318 D84 -1.29129 -0.00003 0.00176 -0.00008 0.00167 -1.28962 D85 -1.39424 0.00008 0.00101 -0.00115 -0.00014 -1.39438 D86 2.77387 0.00010 0.00105 -0.00163 -0.00057 2.77329 D87 0.79022 0.00011 0.00127 -0.00099 0.00028 0.79050 D88 0.72165 0.00004 0.00191 -0.00063 0.00128 0.72294 D89 -1.39343 0.00007 0.00196 -0.00111 0.00085 -1.39258 D90 2.90611 0.00008 0.00218 -0.00047 0.00170 2.90781 D91 -1.51583 -0.00008 0.00024 0.00064 0.00087 -1.51495 D92 0.47416 -0.00006 0.00001 0.00045 0.00046 0.47461 D93 2.55730 -0.00005 0.00069 0.00028 0.00096 2.55827 D94 2.67333 -0.00003 0.00038 0.00070 0.00108 2.67441 D95 -1.61987 -0.00001 0.00015 0.00051 0.00067 -1.61921 D96 0.46327 -0.00000 0.00083 0.00034 0.00117 0.46445 D97 0.52068 0.00003 -0.00022 0.00066 0.00045 0.52112 D98 2.51066 0.00004 -0.00045 0.00047 0.00003 2.51069 D99 -1.68938 0.00005 0.00023 0.00030 0.00054 -1.68885 D100 -0.77748 -0.00004 -0.00256 -0.00075 -0.00331 -0.78079 D101 -2.82637 -0.00002 -0.00185 -0.00070 -0.00255 -2.82892 D102 1.36804 -0.00005 -0.00252 -0.00083 -0.00335 1.36469 D103 1.36063 0.00001 -0.00172 0.00010 -0.00162 1.35901 D104 -0.68826 0.00004 -0.00101 0.00015 -0.00086 -0.68912 D105 -2.77704 0.00001 -0.00167 0.00002 -0.00165 -2.77870 D106 -2.94653 -0.00002 -0.00198 -0.00065 -0.00264 -2.94916 D107 1.28777 0.00000 -0.00128 -0.00060 -0.00188 1.28589 D108 -0.80101 -0.00003 -0.00194 -0.00073 -0.00267 -0.80368 D109 -0.00301 0.00001 0.00072 0.00018 0.00090 -0.00211 D110 3.12431 0.00003 -0.00019 0.00171 0.00152 3.12583 D111 -3.11914 -0.00006 -0.00022 -0.00081 -0.00103 -3.12016 D112 0.00818 -0.00003 -0.00112 0.00072 -0.00040 0.00778 D113 -0.04109 -0.00000 -0.00114 0.00140 0.00026 -0.04083 D114 3.11806 -0.00004 -0.00003 -0.00048 -0.00050 3.11756 D115 3.09600 0.00010 -0.00078 0.00206 0.00127 3.09727 D116 -0.02804 0.00007 0.00033 0.00018 0.00051 -0.02753 Item Value Threshold Converged? Maximum Force 0.001211 0.002500 YES RMS Force 0.000179 0.001667 YES Maximum Displacement 0.202002 0.010000 NO RMS Displacement 0.037366 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.897567 0.000000 3 P 2.765183 5.368474 0.000000 4 O 1.596705 1.674500 4.086733 0.000000 5 O 1.627176 3.872776 1.658750 2.548101 0.000000 6 O 3.945363 1.601670 6.554058 2.480557 4.999486 7 O 1.582500 3.949606 3.252295 2.479345 2.561719 8 O 3.115681 1.590269 5.657762 2.560908 4.455849 9 O 3.314675 5.534490 1.588128 4.646800 2.553430 10 O 4.061002 6.347931 1.587422 5.085541 2.555844 11 O 8.644400 6.833055 10.599661 7.113878 8.997101 12 O 7.670397 5.629806 9.403674 6.155506 7.788285 13 O 5.058995 3.592624 7.046241 3.550815 5.424524 14 O 1.495704 3.155246 3.185203 2.591389 2.562606 15 O 3.700472 1.472256 5.651114 2.634407 4.170793 16 O 3.065879 5.945912 1.486159 4.506680 2.555460 17 O 8.068057 8.298268 9.698982 7.441277 8.738716 18 N 6.430031 5.569182 8.256923 5.144841 6.797040 19 N 4.851576 4.301459 7.084787 3.746770 5.710823 20 N 6.065066 6.257435 8.020083 5.458174 6.990339 21 N 7.876856 7.509407 9.491100 6.843775 8.238742 22 C 5.228624 2.654844 7.685295 3.678321 6.064802 23 C 6.326412 4.990045 8.181059 4.879562 6.610996 24 C 5.499664 3.313596 7.613274 3.917672 5.954619 25 C 7.316251 5.452128 9.391081 5.766000 7.768573 26 C 7.032739 4.808634 9.085799 5.449737 7.431529 27 C 5.881653 5.311749 7.856104 4.738725 6.479129 28 C 7.022068 7.100457 8.804467 6.292279 7.733842 29 C 6.874298 6.613426 8.666596 5.907900 7.431283 30 C 5.023260 4.978103 7.211604 4.272846 6.045795 31 C 7.613444 6.952886 9.239787 6.429312 7.873602 32 H 2.131664 4.823938 2.782222 3.325479 2.622694 33 H 2.661449 2.158119 4.983852 2.647595 3.988495 34 H 4.534876 6.925035 2.144794 5.527496 3.086631 35 H 2.891702 4.932008 2.140374 4.221499 2.620571 36 H 8.986862 7.320042 10.976392 7.494056 9.404286 37 H 7.721444 5.559067 9.389186 6.244998 7.792202 38 H 4.184189 3.309810 6.555105 2.903231 5.081208 39 H 5.680516 2.845731 8.092859 4.217405 6.504784 40 H 5.908883 3.498337 8.464602 4.390402 6.865684 41 H 6.786117 5.617663 8.341858 5.413447 6.816212 42 H 5.290491 3.150102 7.172115 3.799100 5.534500 43 H 7.265585 5.341872 9.545908 5.726771 7.934753 44 H 7.609650 5.116490 9.801318 6.020628 8.143825 45 H 4.469257 4.548044 6.792574 3.892981 5.699384 46 H 8.356013 7.593991 9.851709 7.136714 8.476393 6 7 8 9 10 6 O 0.000000 7 O 4.515130 0.000000 8 O 2.481123 4.032082 0.000000 9 O 6.947193 4.198019 5.573696 0.000000 10 O 7.507582 4.558222 6.899178 2.459782 0.000000 11 O 5.616471 8.847161 8.076454 11.413045 10.920756 12 O 4.922486 8.330242 7.053002 9.965605 9.589342 13 O 2.749027 5.407926 4.993445 7.834580 7.515432 14 O 4.456084 2.648680 2.733473 3.003196 4.612349 15 O 2.614832 5.014083 2.653731 5.624735 6.361128 16 O 6.925874 2.802190 6.045685 2.659898 2.628754 17 O 7.251109 6.959068 8.805515 10.986974 10.387990 18 N 4.478120 6.220644 6.744798 9.332561 8.674523 19 N 3.212010 4.381969 5.029804 8.071664 7.913791 20 N 5.297449 5.008017 6.588682 9.146785 8.938239 21 N 6.393752 7.258404 8.500698 10.752346 9.881737 22 C 1.447247 5.855133 3.663682 8.066112 8.466980 23 C 3.976638 6.477082 6.334789 9.089812 8.532869 24 C 2.478378 6.142339 4.694094 8.142509 8.127131 25 C 4.218228 7.565014 6.681313 10.154473 9.825726 26 C 3.819007 7.596475 6.101735 9.643810 9.498814 27 C 4.186007 5.414882 6.241919 8.957581 8.473291 28 C 6.044890 6.030108 7.659967 10.036634 9.529538 29 C 5.500234 6.154063 7.440566 9.884079 9.245210 30 C 4.028562 4.177078 5.342317 8.228075 8.188680 31 C 5.863369 7.251943 8.112127 10.424379 9.541931 32 H 5.486595 0.990370 4.860608 3.857502 4.088373 33 H 3.324359 3.685473 0.989217 4.755223 6.302490 34 H 7.951101 4.732993 7.519412 3.286204 0.972909 35 H 6.379004 3.912108 4.771057 0.982410 3.306748 36 H 6.004187 9.025986 8.485297 11.869089 11.340029 37 H 5.059163 8.547518 6.964189 9.810214 9.549635 38 H 2.252806 4.019274 4.150688 7.414759 7.409587 39 H 2.090272 6.503644 3.672790 8.273693 8.876556 40 H 2.008786 6.309548 4.249183 8.917519 9.306144 41 H 4.817930 7.002565 7.068737 9.286044 8.489135 42 H 2.864223 6.166979 4.643695 7.588803 7.572514 43 H 3.906767 7.403509 6.370330 10.288731 10.142174 44 H 4.063087 8.223263 6.231431 10.241571 10.302812 45 H 3.776167 3.609801 4.622963 7.677358 7.932224 46 H 6.549947 8.105140 8.855164 11.026544 10.013816 11 12 13 14 15 11 O 0.000000 12 O 2.696540 0.000000 13 O 3.606226 3.097426 0.000000 14 O 9.651564 8.506206 6.120631 0.000000 15 O 6.917037 5.174890 3.879482 3.836368 0.000000 16 O 10.999295 10.133666 7.486143 3.569459 6.537267 17 O 7.200189 8.847185 6.446070 9.263866 9.418456 18 N 3.204015 4.297825 2.333282 7.681945 6.131391 19 N 5.104227 5.731700 2.853086 5.967725 5.381026 20 N 6.861364 7.973003 5.185567 7.133234 7.509699 21 N 4.573216 6.320867 4.562203 9.204966 8.243500 22 C 4.552227 3.755693 2.433799 5.754715 3.008516 23 C 2.481416 2.877971 1.419135 7.468408 5.252165 24 C 3.652140 2.455360 1.445435 6.277825 3.268637 25 C 1.402558 2.378662 2.345438 8.281217 5.632084 26 C 2.447410 1.413626 2.394921 7.821398 4.651344 27 C 4.315307 5.376465 2.851195 7.112031 6.176052 28 C 6.350708 7.802371 5.284323 8.218815 8.208238 29 C 5.004525 6.478566 4.180405 8.144759 7.530702 30 C 6.337281 7.102510 4.206613 6.055186 6.244982 31 C 3.471448 5.086261 3.659329 8.929271 7.493353 32 H 9.675754 9.134391 6.237132 3.006734 5.776457 33 H 8.883994 7.776950 5.629895 1.890592 3.037957 34 H 11.061623 9.902187 7.743835 5.259509 7.035124 35 H 11.166846 9.742203 7.581334 2.205042 5.111046 36 H 0.970272 3.649421 4.056425 10.041168 7.563779 37 H 3.617718 0.969895 3.611227 8.430346 4.874033 38 H 5.070619 5.232826 2.268184 5.233274 4.371144 39 H 5.161823 4.000225 3.366822 5.966198 2.843707 40 H 4.236184 4.085381 2.824814 6.459330 4.056986 41 H 2.627646 2.688909 2.088476 7.979612 5.663845 42 H 4.419501 2.560172 2.057888 5.993011 2.655397 43 H 2.077879 3.317226 2.684374 8.161152 5.754285 44 H 2.892509 2.086918 3.307161 8.241821 4.940280 45 H 7.064343 7.562109 4.624297 5.318311 5.933008 46 H 3.202762 4.878502 4.103323 9.678257 7.961386 16 17 18 19 20 16 O 0.000000 17 O 9.065667 0.000000 18 N 8.364604 4.605069 0.000000 19 N 6.947561 4.076663 2.489872 0.000000 20 N 7.439735 2.306812 4.098239 2.382236 0.000000 21 N 9.303611 3.062209 2.255692 3.569027 3.770147 22 C 8.176186 7.669442 4.261680 3.746847 5.985589 23 C 8.536562 6.021943 1.450502 3.191852 5.251685 24 C 8.213805 7.633871 3.536681 3.873807 6.245005 25 C 9.787753 6.731699 2.522703 3.979899 5.986591 26 C 9.683778 8.008188 3.692795 4.710572 6.956535 27 C 7.756698 3.606267 1.374112 1.369904 2.740388 28 C 8.287312 1.217574 3.610183 2.860316 1.431391 29 C 8.385120 2.386719 2.218534 2.415472 2.426820 30 C 6.799278 3.470555 3.658269 1.379919 1.287482 31 C 9.258612 4.272645 1.396227 3.546077 4.501016 32 H 1.967085 7.401124 6.950790 5.211749 5.596255 33 H 5.372008 9.215737 7.356139 5.580930 6.979195 34 H 2.684288 10.099993 8.658944 7.974904 8.816598 35 H 2.991834 10.815186 9.164288 7.740527 8.849853 36 H 11.256169 6.588622 3.085311 5.012917 6.488164 37 H 10.233597 9.670331 5.133390 6.342378 8.654063 38 H 6.588942 5.084543 2.803100 1.013794 3.282287 39 H 8.699694 8.734923 5.298173 4.813636 7.006148 40 H 8.812796 7.181602 4.088709 3.529723 5.589928 41 H 8.790327 6.614944 2.070949 4.103535 6.058229 42 H 7.948876 8.463914 4.317489 4.642428 7.021689 43 H 9.826380 6.270831 2.664113 3.545047 5.414118 44 H 10.405525 8.610119 4.548427 5.312650 7.494503 45 H 6.337286 4.363539 4.541394 2.073531 2.059613 46 H 9.971628 5.193611 2.157993 4.539269 5.579875 21 22 23 24 25 21 N 0.000000 22 C 6.335953 0.000000 23 C 3.633635 3.421733 0.000000 24 C 5.773698 1.530716 2.345222 0.000000 25 C 4.394793 3.215465 1.543031 2.376688 0.000000 26 C 5.786728 2.557598 2.367229 1.547495 1.535512 27 C 2.263585 4.346014 2.557014 4.058756 3.460447 28 C 2.583745 6.477043 4.974802 6.459335 5.727007 29 C 1.383461 5.684500 3.640458 5.400907 4.452563 30 C 4.073530 4.810092 4.543673 5.167068 5.275197 31 C 1.304897 5.601114 2.526552 4.812179 3.338423 32 H 7.839810 6.812050 7.261024 7.023734 8.426905 33 H 9.046273 4.557174 7.000716 5.447047 7.485976 34 H 9.670936 8.909446 8.647914 8.500851 10.020864 35 H 10.650954 7.543916 8.896854 7.786050 9.859807 36 H 4.006380 5.058143 2.816242 4.310048 1.936286 37 H 7.223947 3.883525 3.687175 2.700114 3.232583 38 H 4.351742 2.909775 3.032021 3.124231 3.789763 39 H 7.395491 1.094174 4.335382 2.165471 3.939369 40 H 5.967623 1.092574 3.460670 2.182382 2.966735 41 H 3.953657 4.234737 1.096640 2.907470 2.165355 42 H 6.571219 2.159952 3.070192 1.094041 3.284253 43 H 4.330238 2.983892 2.154093 2.692293 1.100601 44 H 6.541901 2.638886 3.346721 2.214047 2.197552 45 H 5.156136 4.800922 5.222780 5.404073 5.891800 46 H 2.132196 6.115187 2.796044 5.130523 3.451713 26 27 28 29 30 26 C 0.000000 27 C 4.532026 0.000000 28 C 6.920663 2.470284 0.000000 29 C 5.711588 1.383976 1.466029 0.000000 30 C 6.037268 2.323807 2.374311 2.707810 0.000000 31 C 4.691882 2.193939 3.577076 2.136256 4.443231 32 H 8.474612 6.153612 6.572439 6.775367 4.919964 33 H 6.912092 6.810080 8.101350 7.960324 5.777111 34 H 9.827817 8.438319 9.323843 9.083820 8.188292 35 H 9.312131 8.730234 9.828732 9.708791 7.869032 36 H 3.262918 4.088055 5.844419 4.540159 6.128596 37 H 1.952415 6.135289 8.588982 7.305920 7.699717 38 H 4.195248 2.091348 3.868686 3.334323 2.100804 39 H 2.945774 5.437822 7.546961 6.770837 5.811150 40 H 2.707649 4.068489 6.035590 5.299873 4.512208 41 H 2.749099 3.342822 5.647554 4.245409 5.425768 42 H 2.195375 4.878677 7.281372 6.226603 5.902015 43 H 2.155132 3.198292 5.263874 4.159106 4.713564 44 H 1.099819 5.254173 7.533635 6.409412 6.556742 45 H 6.440285 3.283014 3.367489 3.796103 1.089927 46 H 4.759856 3.222352 4.605797 3.194070 5.507738 31 32 33 34 35 31 C 0.000000 32 H 7.892011 0.000000 33 H 8.700759 4.380516 0.000000 34 H 9.409689 4.161441 6.961160 0.000000 35 H 10.327856 3.731565 3.897988 4.114391 0.000000 36 H 3.062963 9.843386 9.294401 11.420914 11.621753 37 H 5.999647 9.343510 7.661216 9.942145 9.572088 38 H 4.075049 4.927114 4.739445 7.581878 7.037954 39 H 6.614822 7.447003 4.579885 9.411484 7.694474 40 H 5.338485 7.288249 5.188886 9.690599 8.372121 41 H 2.707510 7.706067 7.669397 8.563761 9.194033 42 H 5.562273 6.987336 5.285457 8.018125 7.275533 43 H 3.531475 8.308632 7.226743 10.346613 9.913777 44 H 5.520649 9.141742 7.111683 10.689399 9.828081 45 H 5.455610 4.390214 4.990290 8.010129 7.229820 46 H 1.082659 8.724842 9.455473 9.873827 10.976869 36 37 38 39 40 36 H 0.000000 37 H 4.578184 0.000000 38 H 5.166747 5.726251 0.000000 39 H 5.758422 3.881825 3.951843 0.000000 40 H 4.585937 4.377087 2.909805 1.779004 0.000000 41 H 3.067988 3.503879 3.947706 5.040271 4.417256 42 H 5.170714 2.466328 3.805565 2.417711 3.070659 43 H 2.222643 4.063870 3.439077 3.762791 2.386660 44 H 3.650910 2.323894 4.781106 2.709533 2.602134 45 H 6.940252 8.054837 2.361157 5.694135 4.580695 46 H 2.827595 5.814805 4.955916 7.056144 5.904690 41 42 43 44 45 41 H 0.000000 42 H 3.331415 0.000000 43 H 3.049981 3.751232 0.000000 44 H 3.812354 2.811375 2.434384 0.000000 45 H 6.130869 6.050495 5.290424 6.874198 0.000000 46 H 2.598852 5.796622 3.889922 5.608125 6.501410 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.948772 0.191002 -0.487434 2 15 0 1.109210 -1.907407 -1.267549 3 15 0 4.955896 0.807285 1.311979 4 8 0 1.509770 -0.500068 -0.453363 5 8 0 3.480745 0.096381 1.047413 6 8 0 -0.404109 -1.539067 -1.641097 7 8 0 2.591733 1.713612 -0.729278 8 8 0 1.845643 -1.742531 -2.667347 9 8 0 5.991950 -0.256044 0.747997 10 8 0 5.172483 0.662002 2.877831 11 8 0 -5.306020 -1.837331 1.084165 12 8 0 -3.351767 -3.578458 1.732782 13 8 0 -1.795596 -1.111325 0.690845 14 8 0 3.917144 -0.475565 -1.412137 15 8 0 1.310229 -3.126870 -0.467523 16 8 0 4.927254 2.181471 0.746770 17 8 0 -3.588351 4.912844 -0.739968 18 7 0 -3.293142 0.653517 0.985616 19 7 0 -1.765015 1.269401 -0.881194 20 7 0 -1.990784 3.515182 -1.643130 21 7 0 -4.356175 2.635552 1.157796 22 6 0 -1.490833 -2.440986 -1.324719 23 6 0 -3.072244 -0.763377 1.203725 24 6 0 -1.825501 -2.458885 0.168857 25 6 0 -4.056217 -1.693760 0.464044 26 6 0 -3.248493 -2.999554 0.447269 27 6 0 -2.764941 1.487193 0.029493 28 6 0 -3.060050 3.815856 -0.740276 29 6 0 -3.419823 2.701269 0.141484 30 6 0 -1.428906 2.356918 -1.661266 31 6 0 -4.257473 1.425585 1.636329 32 1 0 3.322305 2.287214 -0.385652 33 1 0 2.793365 -1.484837 -2.549163 34 1 0 4.996069 1.498723 3.341866 35 1 0 5.719517 -0.562338 -0.144804 36 1 0 -5.848843 -1.069263 0.845750 37 1 0 -2.842566 -4.403887 1.741485 38 1 0 -1.210965 0.420410 -0.876526 39 1 0 -1.247638 -3.451401 -1.666967 40 1 0 -2.324931 -2.058004 -1.917446 41 1 0 -3.139925 -0.954655 2.281430 42 1 0 -1.068992 -3.036591 0.708185 43 1 0 -4.155346 -1.329986 -0.569961 44 1 0 -3.596361 -3.687829 -0.336865 45 1 0 -0.603599 2.165192 -2.346869 46 1 0 -4.826427 1.014516 2.460625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1662725 0.0762974 0.0628224 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4164.8881388301 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50650262 A.U. after 12 cycles Convg = 0.7628D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000757139 RMS 0.000145444 Step number 61 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.12D+00 RLast= 8.32D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -0.02226 0.00209 0.00316 0.00439 0.00627 Eigenvalues --- 0.00660 0.00973 0.01022 0.01180 0.01292 Eigenvalues --- 0.01420 0.01496 0.02034 0.02161 0.02319 Eigenvalues --- 0.02392 0.02436 0.02572 0.02752 0.02859 Eigenvalues --- 0.02979 0.03257 0.03647 0.03776 0.04365 Eigenvalues --- 0.04482 0.04869 0.05350 0.05411 0.05500 Eigenvalues --- 0.05581 0.05638 0.05812 0.05941 0.06110 Eigenvalues --- 0.06318 0.06963 0.07598 0.07651 0.08095 Eigenvalues --- 0.08915 0.09747 0.12041 0.12471 0.12961 Eigenvalues --- 0.13780 0.14066 0.14401 0.15086 0.15342 Eigenvalues --- 0.15541 0.15746 0.15892 0.15984 0.16030 Eigenvalues --- 0.16068 0.16088 0.16201 0.16340 0.16548 Eigenvalues --- 0.17157 0.17359 0.17402 0.18041 0.18475 Eigenvalues --- 0.19927 0.20356 0.21152 0.22082 0.22281 Eigenvalues --- 0.22591 0.22888 0.23839 0.24344 0.24846 Eigenvalues --- 0.24946 0.24992 0.25034 0.25375 0.25466 Eigenvalues --- 0.27050 0.27329 0.27827 0.29180 0.31022 Eigenvalues --- 0.32214 0.33919 0.34099 0.34216 0.34279 Eigenvalues --- 0.34327 0.34465 0.35709 0.37834 0.38919 Eigenvalues --- 0.40076 0.40288 0.41668 0.42653 0.44202 Eigenvalues --- 0.45562 0.46328 0.49522 0.50792 0.51094 Eigenvalues --- 0.51474 0.51601 0.54436 0.54871 0.55220 Eigenvalues --- 0.56790 0.57908 0.58711 0.61307 0.63660 Eigenvalues --- 0.66572 0.68954 0.74788 0.75718 0.77340 Eigenvalues --- 0.79785 0.82625 0.91951 0.93093 0.94974 Eigenvalues --- 0.95456 0.98547 0.99090 1.00042 1.00469 Eigenvalues --- 1.02295 1.233661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.022255 Eigenvector: 1 R1 -0.01036 R2 -0.03817 R3 0.02889 R4 0.00275 R5 0.03505 R6 0.00551 R7 -0.01470 R8 -0.00038 R9 0.01727 R10 -0.01831 R11 -0.00029 R12 -0.00361 R13 -0.01190 R14 -0.02732 R15 0.00395 R16 0.00318 R17 0.00005 R18 0.00508 R19 -0.00206 R20 0.00673 R21 0.00007 R22 0.00610 R23 -0.01577 R24 -0.00009 R25 -0.01370 R26 0.00549 R27 -0.00365 R28 0.00170 R29 -0.01416 R30 -0.00044 R31 0.00854 R32 0.00524 R33 0.00217 R34 0.00082 R35 -0.00203 R36 -0.00086 R37 -0.00124 R38 -0.00151 R39 0.00099 R40 0.00433 R41 0.00281 R42 0.00562 R43 -0.00423 R44 -0.00035 R45 -0.00370 R46 0.00246 R47 0.00003 R48 0.00005 A1 0.04539 A2 -0.04291 A3 -0.01652 A4 0.00801 A5 0.02431 A6 -0.01255 A7 -0.03788 A8 -0.01012 A9 0.02144 A10 0.01867 A11 0.00668 A12 -0.00629 A13 0.00986 A14 -0.00332 A15 -0.01099 A16 -0.02913 A17 0.02616 A18 0.00509 A19 -0.08030 A20 0.02394 A21 -0.00411 A22 -0.02207 A23 -0.00274 A24 0.00597 A25 -0.00867 A26 -0.00183 A27 0.00200 A28 -0.00262 A29 -0.00399 A30 0.00730 A31 -0.00068 A32 0.00736 A33 -0.01178 A34 -0.00215 A35 -0.00776 A36 0.00063 A37 -0.01611 A38 0.02079 A39 0.00395 A40 -0.01299 A41 0.00205 A42 0.00436 A43 -0.01280 A44 -0.01210 A45 0.00078 A46 0.02503 A47 0.01240 A48 -0.01408 A49 -0.00033 A50 0.00546 A51 0.00046 A52 -0.02504 A53 0.01208 A54 0.00801 A55 -0.01174 A56 -0.00146 A57 0.00060 A58 -0.00618 A59 0.00821 A60 0.01144 A61 0.00473 A62 -0.01129 A63 -0.00271 A64 -0.00305 A65 0.00301 A66 0.00894 A67 0.00344 A68 0.00064 A69 -0.00434 A70 -0.00168 A71 -0.00109 A72 0.00276 A73 -0.00089 A74 0.00062 A75 -0.00032 A76 0.00129 A77 0.00513 A78 -0.00650 A79 0.00031 A80 0.00186 A81 -0.00196 D1 0.25861 D2 0.25018 D3 0.30925 D4 -0.16669 D5 -0.19372 D6 -0.18744 D7 0.22217 D8 0.18618 D9 0.15554 D10 -0.30596 D11 -0.29923 D12 -0.30035 D13 -0.00777 D14 0.00877 D15 -0.00411 D16 -0.07356 D17 -0.11114 D18 -0.08910 D19 0.01379 D20 0.04310 D21 0.04503 D22 0.07104 D23 0.06104 D24 0.06095 D25 0.02587 D26 0.02567 D27 0.01241 D28 -0.04121 D29 -0.02834 D30 -0.04479 D31 0.07203 D32 0.05523 D33 0.06960 D34 0.00777 D35 0.01522 D36 0.01343 D37 -0.07866 D38 -0.06285 D39 -0.08625 D40 0.03205 D41 0.05906 D42 0.04664 D43 -0.01805 D44 -0.00935 D45 -0.01723 D46 0.00773 D47 0.01643 D48 0.00855 D49 0.00594 D50 0.01755 D51 -0.01649 D52 -0.00488 D53 -0.01824 D54 -0.03215 D55 0.00179 D56 -0.01212 D57 0.04953 D58 0.03645 D59 0.00663 D60 -0.00645 D61 -0.03635 D62 -0.01644 D63 0.00759 D64 0.02750 D65 -0.01112 D66 -0.00614 D67 0.02187 D68 0.00087 D69 -0.00523 D70 0.04136 D71 0.00208 D72 0.01698 D73 -0.12562 D74 -0.13463 D75 -0.13314 D76 -0.11965 D77 -0.12866 D78 -0.12717 D79 -0.12159 D80 -0.13060 D81 -0.12911 D82 0.02782 D83 0.03943 D84 0.02664 D85 0.01780 D86 0.02941 D87 0.01662 D88 0.04048 D89 0.05209 D90 0.03930 D91 -0.01839 D92 -0.03110 D93 -0.02102 D94 -0.00714 D95 -0.01985 D96 -0.00977 D97 -0.01049 D98 -0.02319 D99 -0.01312 D100 0.01382 D101 0.01420 D102 0.00840 D103 -0.00467 D104 -0.00429 D105 -0.01009 D106 0.00565 D107 0.00603 D108 0.00022 D109 0.00643 D110 -0.03477 D111 0.01680 D112 -0.02440 D113 -0.03777 D114 0.01294 D115 -0.04301 D116 0.00770 DIIS coeff's: 2.36480 -1.23621 -0.64680 0.57615 0.14874 DIIS coeff's: -0.07770 -0.21401 0.09496 0.02374 0.00279 DIIS coeff's: -0.04612 -0.00762 0.01728 Cosine: 0.869 > 0.500 Length: 1.595 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.06708107 RMS(Int)= 0.00063739 Iteration 2 RMS(Cart)= 0.00129827 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001436 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01733 -0.00076 -0.00100 -0.00048 -0.00148 3.01586 R2 3.07492 -0.00031 0.00053 0.00031 0.00085 3.07576 R3 2.99049 0.00042 0.00054 -0.00023 0.00031 2.99080 R4 2.82647 -0.00021 -0.00026 0.00019 -0.00007 2.82641 R5 3.16435 -0.00019 0.00364 -0.00003 0.00361 3.16796 R6 3.02672 -0.00006 0.00037 -0.00040 -0.00004 3.02668 R7 3.00517 -0.00026 -0.00156 0.00013 -0.00142 3.00375 R8 2.78216 0.00011 -0.00003 0.00021 0.00018 2.78234 R9 3.13458 -0.00001 -0.00142 -0.00003 -0.00145 3.13313 R10 3.00113 -0.00066 -0.00131 -0.00039 -0.00170 2.99943 R11 2.99979 -0.00001 -0.00089 -0.00002 -0.00091 2.99888 R12 2.80843 0.00003 0.00082 -0.00009 0.00073 2.80917 R13 2.73490 0.00070 0.00104 0.00100 0.00204 2.73694 R14 1.87153 0.00007 0.00013 0.00007 0.00020 1.87173 R15 1.86935 -0.00010 -0.00063 0.00025 -0.00037 1.86898 R16 1.85649 -0.00011 0.00107 -0.00035 0.00072 1.85721 R17 1.83853 -0.00004 0.00002 -0.00009 -0.00007 1.83846 R18 2.65045 -0.00011 -0.00044 0.00001 -0.00043 2.65002 R19 1.83355 0.00003 0.00015 0.00008 0.00022 1.83377 R20 2.67137 -0.00011 0.00030 0.00000 0.00030 2.67167 R21 1.83284 0.00000 0.00001 0.00003 0.00004 1.83288 R22 2.68178 0.00003 0.00048 -0.00019 0.00029 2.68207 R23 2.73148 0.00010 0.00050 0.00040 0.00090 2.73238 R24 2.30088 -0.00006 -0.00019 0.00002 -0.00017 2.30071 R25 2.74105 0.00013 -0.00036 0.00064 0.00029 2.74134 R26 2.59669 0.00005 -0.00021 0.00005 -0.00015 2.59655 R27 2.63849 -0.00001 -0.00043 0.00014 -0.00029 2.63820 R28 2.58874 -0.00004 0.00009 0.00004 0.00014 2.58889 R29 2.60767 -0.00004 -0.00063 0.00025 -0.00037 2.60730 R30 1.91579 0.00004 0.00015 -0.00007 0.00007 1.91587 R31 2.70494 -0.00003 0.00034 -0.00011 0.00021 2.70515 R32 2.43299 0.00002 0.00024 -0.00015 0.00009 2.43308 R33 2.61436 -0.00003 -0.00010 -0.00006 -0.00016 2.61421 R34 2.46590 -0.00002 0.00038 -0.00016 0.00021 2.46611 R35 2.89263 -0.00002 -0.00050 -0.00071 -0.00121 2.89142 R36 2.06769 -0.00007 -0.00033 -0.00001 -0.00034 2.06735 R37 2.06467 -0.00003 0.00004 -0.00016 -0.00012 2.06455 R38 2.91591 0.00001 -0.00004 0.00027 0.00023 2.91614 R39 2.07235 -0.00000 -0.00021 0.00014 -0.00007 2.07228 R40 2.92434 -0.00009 -0.00026 -0.00071 -0.00098 2.92336 R41 2.06744 0.00002 0.00020 -0.00000 0.00020 2.06764 R42 2.90170 -0.00004 -0.00077 0.00000 -0.00076 2.90093 R43 2.07983 0.00012 0.00040 0.00022 0.00062 2.08046 R44 2.07836 0.00000 -0.00010 -0.00003 -0.00012 2.07823 R45 2.61534 -0.00001 -0.00046 0.00020 -0.00025 2.61509 R46 2.77039 -0.00004 0.00015 -0.00004 0.00010 2.77049 R47 2.05966 0.00000 -0.00010 0.00006 -0.00004 2.05962 R48 2.04593 -0.00004 -0.00009 -0.00001 -0.00010 2.04583 A1 1.82280 0.00006 0.00089 -0.00040 0.00049 1.82329 A2 1.78888 0.00004 -0.00009 0.00137 0.00128 1.79015 A3 1.98646 0.00005 0.00006 -0.00046 -0.00040 1.98606 A4 1.84820 -0.00012 -0.00051 -0.00077 -0.00127 1.84693 A5 1.92365 -0.00015 -0.00130 0.00076 -0.00052 1.92313 A6 2.07188 0.00013 0.00100 -0.00054 0.00047 2.07235 A7 1.71746 0.00011 0.00193 0.00053 0.00246 1.71991 A8 1.80295 0.00007 -0.00056 0.00027 -0.00029 1.80266 A9 1.98151 -0.00011 -0.00091 -0.00049 -0.00140 1.98011 A10 1.78074 0.00030 0.00103 0.00051 0.00154 1.78228 A11 2.03334 -0.00024 -0.00211 -0.00040 -0.00252 2.03082 A12 2.09551 -0.00005 0.00101 -0.00017 0.00084 2.09635 A13 1.80963 -0.00003 0.00100 0.00071 0.00173 1.81136 A14 1.81259 0.00008 0.00341 0.00007 0.00347 1.81606 A15 1.89493 -0.00004 -0.00175 -0.00054 -0.00229 1.89264 A16 1.77217 -0.00002 -0.00327 -0.00120 -0.00446 1.76771 A17 2.09049 -0.00013 0.00111 0.00031 0.00143 2.09192 A18 2.05150 0.00016 0.00004 0.00067 0.00072 2.05222 A19 2.17605 0.00068 0.00155 0.00005 0.00160 2.17764 A20 2.00013 -0.00058 0.00205 -0.00015 0.00190 2.00203 A21 2.11200 -0.00033 -0.00310 -0.00110 -0.00420 2.10780 A22 1.91538 -0.00003 -0.00200 -0.00035 -0.00235 1.91303 A23 1.94497 0.00002 0.00109 0.00027 0.00136 1.94633 A24 1.92898 0.00018 0.00078 -0.00092 -0.00014 1.92884 A25 1.94660 -0.00003 -0.00025 0.00084 0.00058 1.94719 A26 1.88478 0.00003 -0.00044 0.00048 0.00003 1.88482 A27 1.89476 0.00002 0.00032 -0.00008 0.00024 1.89500 A28 1.91823 0.00001 -0.00033 -0.00016 -0.00052 1.91771 A29 2.26365 0.00001 -0.00188 0.00008 -0.00182 2.26182 A30 2.18372 0.00000 0.00168 -0.00018 0.00148 2.18519 A31 1.82791 -0.00002 0.00013 -0.00012 0.00001 1.82791 A32 2.01340 0.00001 -0.00004 -0.00011 -0.00021 2.01319 A33 2.12821 -0.00009 -0.00180 -0.00021 -0.00213 2.12607 A34 2.12878 0.00009 0.00144 0.00013 0.00144 2.13022 A35 2.12218 0.00002 -0.00020 0.00031 0.00012 2.12230 A36 1.83615 -0.00001 0.00012 -0.00018 -0.00005 1.83610 A37 1.96574 -0.00039 -0.00284 -0.00120 -0.00405 1.96170 A38 1.91794 0.00014 0.00052 -0.00013 0.00038 1.91833 A39 1.80925 0.00012 0.00077 -0.00067 0.00010 1.80935 A40 1.92090 -0.00004 -0.00061 0.00080 0.00018 1.92108 A41 1.94607 0.00022 0.00145 0.00034 0.00179 1.94787 A42 1.90042 -0.00003 0.00092 0.00084 0.00175 1.90217 A43 1.89881 0.00023 -0.00078 0.00069 -0.00009 1.89872 A44 1.82614 -0.00000 -0.00106 0.00019 -0.00088 1.82527 A45 1.94757 -0.00013 0.00017 -0.00094 -0.00077 1.94680 A46 2.00401 -0.00024 -0.00029 -0.00089 -0.00118 2.00284 A47 1.88468 0.00003 0.00097 0.00002 0.00099 1.88567 A48 1.90346 0.00010 0.00093 0.00088 0.00181 1.90527 A49 1.91446 -0.00016 -0.00200 0.00015 -0.00185 1.91261 A50 1.85436 -0.00005 -0.00000 -0.00014 -0.00016 1.85420 A51 1.87545 0.00016 0.00049 0.00054 0.00103 1.87648 A52 1.96132 0.00033 0.00350 0.00063 0.00414 1.96547 A53 1.91346 -0.00017 -0.00145 -0.00062 -0.00208 1.91138 A54 1.94192 -0.00011 -0.00065 -0.00053 -0.00117 1.94076 A55 2.00205 0.00004 0.00125 0.00042 0.00167 2.00373 A56 1.96765 -0.00001 0.00006 0.00005 0.00011 1.96776 A57 1.94868 0.00001 0.00038 -0.00006 0.00032 1.94900 A58 1.75437 -0.00001 0.00001 -0.00041 -0.00041 1.75397 A59 1.88442 -0.00002 -0.00101 0.00029 -0.00071 1.88371 A60 1.89462 -0.00002 -0.00088 -0.00035 -0.00122 1.89340 A61 1.95397 -0.00006 -0.00056 -0.00041 -0.00097 1.95299 A62 1.87537 0.00001 -0.00020 0.00063 0.00043 1.87580 A63 1.94869 0.00002 -0.00009 0.00032 0.00022 1.94891 A64 1.76049 0.00009 -0.00011 -0.00012 -0.00024 1.76025 A65 1.96192 -0.00002 0.00066 -0.00008 0.00058 1.96249 A66 1.95368 -0.00005 0.00028 -0.00035 -0.00006 1.95361 A67 2.27403 0.00001 -0.00046 -0.00004 -0.00054 2.27349 A68 1.86923 -0.00002 0.00020 -0.00011 0.00009 1.86932 A69 2.13963 0.00002 0.00031 0.00019 0.00053 2.14016 A70 2.11010 -0.00000 -0.00002 -0.00002 -0.00003 2.11007 A71 2.18750 0.00001 -0.00001 0.00004 0.00004 2.18754 A72 1.98558 -0.00000 0.00003 -0.00002 -0.00000 1.98558 A73 1.91563 0.00003 -0.00017 0.00016 -0.00000 1.91562 A74 2.27058 -0.00002 0.00037 0.00003 0.00039 2.27097 A75 2.09688 -0.00001 -0.00019 -0.00017 -0.00035 2.09653 A76 2.20774 -0.00002 0.00013 -0.00018 -0.00002 2.20772 A77 1.98384 -0.00000 0.00030 -0.00022 0.00006 1.98390 A78 2.09160 0.00003 -0.00043 0.00041 -0.00005 2.09155 A79 1.97585 0.00003 -0.00029 0.00024 -0.00004 1.97581 A80 2.10347 -0.00003 0.00020 0.00008 0.00029 2.10375 A81 2.20374 0.00000 0.00009 -0.00034 -0.00025 2.20350 D1 -2.02038 0.00029 0.01675 0.00551 0.02226 -1.99812 D2 2.33794 0.00039 0.01703 0.00599 0.02302 2.36096 D3 0.07831 0.00017 0.01578 0.00593 0.02172 0.10002 D4 -3.10037 -0.00018 0.00032 -0.00510 -0.00479 -3.10516 D5 -1.21899 -0.00016 0.00036 -0.00402 -0.00366 -1.22265 D6 1.04258 -0.00019 0.00040 -0.00473 -0.00432 1.03825 D7 2.71089 0.00001 -0.00526 0.00087 -0.00439 2.70650 D8 0.80523 -0.00004 -0.00602 0.00104 -0.00499 0.80024 D9 -1.36678 0.00019 -0.00458 0.00105 -0.00353 -1.37031 D10 -2.52529 -0.00012 -0.00527 -0.00362 -0.00889 -2.53419 D11 -0.70037 0.00024 -0.00376 -0.00288 -0.00665 -0.70702 D12 1.59715 0.00015 -0.00353 -0.00324 -0.00678 1.59037 D13 -2.23372 0.00026 0.02716 0.00374 0.03089 -2.20283 D14 2.20603 0.00009 0.02701 0.00321 0.03022 2.23625 D15 -0.11063 0.00008 0.02633 0.00330 0.02964 -0.08099 D16 0.86102 -0.00009 -0.01395 -0.00217 -0.01613 0.84489 D17 2.63717 0.00013 -0.01176 -0.00139 -0.01316 2.62401 D18 -1.36697 0.00005 -0.01294 -0.00161 -0.01455 -1.38152 D19 -1.36418 0.00025 -0.00220 0.00096 -0.00124 -1.36542 D20 3.07267 0.00026 -0.00011 0.00200 0.00189 3.07455 D21 0.87665 0.00005 -0.00124 0.00146 0.00023 0.87687 D22 0.83887 0.00006 0.01247 0.00422 0.01669 0.85556 D23 2.71565 0.00013 0.01534 0.00412 0.01947 2.73512 D24 -1.27523 0.00022 0.01324 0.00416 0.01739 -1.25784 D25 -1.78901 -0.00004 0.04355 0.00720 0.05073 -1.73828 D26 2.61970 -0.00003 0.04252 0.00680 0.04933 2.66903 D27 0.30373 0.00006 0.04388 0.00695 0.05083 0.35457 D28 1.28649 -0.00002 0.00314 0.00205 0.00520 1.29170 D29 -0.86188 0.00020 0.00557 0.00196 0.00753 -0.85435 D30 -2.89072 0.00011 0.00389 0.00140 0.00529 -2.88543 D31 1.41759 0.00001 -0.01125 -0.00112 -0.01236 1.40523 D32 -2.87156 0.00002 -0.01036 -0.00133 -0.01169 -2.88324 D33 -0.73322 -0.00001 -0.01118 -0.00179 -0.01296 -0.74619 D34 -1.21918 0.00003 -0.00546 -0.00126 -0.00673 -1.22592 D35 -3.13671 -0.00006 -0.00496 -0.00126 -0.00621 3.14026 D36 0.99793 -0.00002 -0.00511 -0.00145 -0.00656 0.99137 D37 -2.55952 0.00018 -0.00189 0.00201 0.00013 -2.55939 D38 -0.40980 0.00001 -0.00326 0.00144 -0.00181 -0.41161 D39 1.64605 0.00007 -0.00269 0.00212 -0.00057 1.64549 D40 2.08023 0.00030 0.00592 -0.00149 0.00443 2.08466 D41 -0.04379 0.00002 0.00284 -0.00225 0.00059 -0.04320 D42 -2.12394 0.00010 0.00334 -0.00183 0.00150 -2.12244 D43 0.45503 0.00014 0.00167 0.00485 0.00651 0.46155 D44 -1.58405 0.00014 0.00373 0.00467 0.00840 -1.57565 D45 2.57159 0.00014 0.00200 0.00412 0.00612 2.57771 D46 -2.84261 0.00005 0.00061 0.00264 0.00325 -2.83936 D47 1.40149 0.00005 0.00267 0.00247 0.00514 1.40663 D48 -0.72605 0.00006 0.00094 0.00192 0.00285 -0.72320 D49 -0.15819 -0.00000 0.00066 0.00026 0.00093 -0.15727 D50 3.00941 -0.00006 -0.00161 -0.00148 -0.00308 3.00633 D51 3.11523 0.00007 0.00141 0.00213 0.00354 3.11877 D52 -0.00036 0.00001 -0.00086 0.00039 -0.00047 -0.00082 D53 -3.01469 0.00005 0.00171 0.00157 0.00329 -3.01140 D54 0.14273 0.00005 0.00125 0.00213 0.00339 0.14612 D55 0.00293 -0.00002 0.00068 -0.00017 0.00051 0.00345 D56 -3.12283 -0.00001 0.00023 0.00039 0.00061 -3.12222 D57 -3.08473 -0.00010 -0.00363 -0.00172 -0.00536 -3.09009 D58 0.02736 -0.00003 -0.00106 0.00025 -0.00082 0.02654 D59 -0.11126 -0.00008 -0.00807 -0.00292 -0.01096 -0.12222 D60 3.00083 -0.00002 -0.00550 -0.00095 -0.00642 2.99441 D61 -0.04637 0.00005 0.00070 0.00012 0.00083 -0.04554 D62 3.09995 0.00006 0.00259 -0.00076 0.00182 3.10177 D63 -3.01978 0.00005 0.00545 0.00136 0.00682 -3.01296 D64 0.12654 0.00006 0.00733 0.00047 0.00781 0.13436 D65 -3.13304 0.00002 -0.00020 -0.00054 -0.00075 -3.13378 D66 0.01187 -0.00005 -0.00183 0.00009 -0.00174 0.01013 D67 0.02638 -0.00001 0.00083 -0.00028 0.00054 0.02692 D68 -3.12021 -0.00001 -0.00116 0.00065 -0.00050 -3.12071 D69 0.00382 -0.00001 -0.00036 0.00038 0.00001 0.00383 D70 -3.12234 -0.00005 -0.00173 -0.00147 -0.00321 -3.12555 D71 -0.00417 0.00002 -0.00021 -0.00012 -0.00033 -0.00450 D72 3.12051 0.00001 0.00028 -0.00072 -0.00043 3.12008 D73 0.73062 0.00010 0.00633 0.00401 0.01035 0.74097 D74 2.78920 0.00014 0.00721 0.00432 0.01152 2.80073 D75 -1.32485 0.00011 0.00779 0.00363 0.01142 -1.31344 D76 2.87734 -0.00002 0.00454 0.00358 0.00813 2.88547 D77 -1.34726 0.00002 0.00541 0.00390 0.00930 -1.33796 D78 0.82187 -0.00001 0.00599 0.00321 0.00920 0.83106 D79 -1.29495 0.00006 0.00623 0.00541 0.01165 -1.28330 D80 0.76363 0.00010 0.00711 0.00572 0.01282 0.77646 D81 2.93276 0.00007 0.00769 0.00503 0.01272 2.94548 D82 2.80869 -0.00006 0.00334 -0.00011 0.00323 2.81192 D83 0.69318 -0.00006 0.00264 -0.00012 0.00252 0.69570 D84 -1.28962 -0.00003 0.00395 0.00034 0.00429 -1.28533 D85 -1.39438 0.00009 0.00149 0.00038 0.00187 -1.39251 D86 2.77329 0.00009 0.00080 0.00037 0.00117 2.77446 D87 0.79050 0.00011 0.00211 0.00083 0.00294 0.79343 D88 0.72294 0.00004 0.00325 0.00045 0.00371 0.72665 D89 -1.39258 0.00004 0.00256 0.00044 0.00300 -1.38957 D90 2.90781 0.00007 0.00387 0.00090 0.00477 2.91259 D91 -1.51495 -0.00008 -0.00051 0.00164 0.00113 -1.51382 D92 0.47461 -0.00004 -0.00102 0.00213 0.00111 0.47573 D93 2.55827 -0.00005 -0.00046 0.00162 0.00116 2.55942 D94 2.67441 -0.00004 -0.00007 0.00118 0.00111 2.67553 D95 -1.61921 0.00000 -0.00058 0.00168 0.00110 -1.61811 D96 0.46445 -0.00001 -0.00002 0.00116 0.00114 0.46559 D97 0.52112 0.00002 -0.00026 0.00192 0.00166 0.52278 D98 2.51069 0.00007 -0.00077 0.00242 0.00164 2.51233 D99 -1.68885 0.00005 -0.00021 0.00190 0.00169 -1.68716 D100 -0.78079 -0.00003 -0.00341 -0.00172 -0.00513 -0.78591 D101 -2.82892 -0.00001 -0.00265 -0.00144 -0.00409 -2.83302 D102 1.36469 -0.00002 -0.00348 -0.00112 -0.00460 1.36009 D103 1.35901 0.00001 -0.00188 -0.00145 -0.00333 1.35568 D104 -0.68912 0.00003 -0.00113 -0.00117 -0.00230 -0.69142 D105 -2.77870 0.00001 -0.00196 -0.00085 -0.00280 -2.78150 D106 -2.94916 -0.00002 -0.00329 -0.00142 -0.00472 -2.95388 D107 1.28589 0.00000 -0.00254 -0.00115 -0.00369 1.28220 D108 -0.80368 -0.00001 -0.00337 -0.00082 -0.00419 -0.80788 D109 -0.00211 0.00000 0.00079 -0.00049 0.00030 -0.00181 D110 3.12583 0.00003 0.00200 0.00114 0.00316 3.12899 D111 -3.12016 -0.00005 -0.00125 -0.00206 -0.00331 -3.12347 D112 0.00778 -0.00002 -0.00003 -0.00043 -0.00046 0.00732 D113 -0.04083 0.00002 0.00122 0.00292 0.00415 -0.03668 D114 3.11756 -0.00002 -0.00027 0.00091 0.00064 3.11820 D115 3.09727 0.00010 0.00294 0.00226 0.00520 3.10247 D116 -0.02753 0.00006 0.00144 0.00025 0.00169 -0.02583 Item Value Threshold Converged? Maximum Force 0.000757 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 0.371252 0.010000 NO RMS Displacement 0.067414 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.899792 0.000000 3 P 2.766594 5.360388 0.000000 4 O 1.595923 1.676410 4.086990 0.000000 5 O 1.627623 3.864219 1.657984 2.548328 0.000000 6 O 3.951586 1.601651 6.556036 2.484639 4.999719 7 O 1.582662 3.961569 3.255256 2.480128 2.560976 8 O 3.121053 1.589516 5.653053 2.561551 4.449580 9 O 3.318457 5.524295 1.587229 4.647226 2.553850 10 O 4.064081 6.336923 1.586941 5.088601 2.558327 11 O 8.622376 6.835405 10.566023 7.097881 8.966601 12 O 7.605276 5.616673 9.302042 6.101852 7.694089 13 O 5.028318 3.598392 7.020266 3.527751 5.402322 14 O 1.495670 3.158344 3.184265 2.590361 2.562485 15 O 3.698268 1.472351 5.628867 2.634921 4.150320 16 O 3.065247 5.944785 1.486548 4.506691 2.553030 17 O 8.152399 8.330448 9.866405 7.510696 8.886613 18 N 6.431348 5.586245 8.281735 5.154222 6.824989 19 N 4.919521 4.333100 7.193701 3.812193 5.817832 20 N 6.175628 6.293421 8.207546 5.546961 7.159356 21 N 7.900706 7.531508 9.559712 6.871388 8.305191 22 C 5.221246 2.652603 7.664440 3.667587 6.041713 23 C 6.301003 4.997457 8.159357 4.863650 6.593865 24 C 5.462394 3.308903 7.561111 3.883209 5.903464 25 C 7.298320 5.455752 9.364784 5.752540 7.744057 26 C 6.995413 4.802992 9.024159 5.417101 7.372452 27 C 5.919348 5.337304 7.933967 4.778282 6.556164 28 C 7.103210 7.132526 8.958861 6.360951 7.873700 29 C 6.922413 6.640463 8.768570 5.954129 7.527791 30 C 5.133336 5.014789 7.381297 4.365168 6.204262 31 C 7.613229 6.969524 9.266999 6.438072 7.903655 32 H 2.130258 4.831990 2.782430 3.324306 2.617510 33 H 2.659501 2.158214 4.974906 2.641843 3.978325 34 H 4.519653 6.890274 2.144720 5.503828 3.065871 35 H 2.900545 4.933759 2.139744 4.229950 2.628583 36 H 8.974306 7.325729 10.959364 7.486278 9.388960 37 H 7.650273 5.543885 9.271102 6.186058 7.682629 38 H 4.237833 3.340396 6.636533 2.960788 5.164591 39 H 5.671415 2.839672 8.058730 4.202805 6.467729 40 H 5.913403 3.496750 8.460830 4.390037 6.858370 41 H 6.737503 5.618660 8.289806 5.379726 6.772245 42 H 5.225717 3.134394 7.083027 3.739371 5.446784 43 H 7.267849 5.347605 9.545929 5.728685 7.933137 44 H 7.582744 5.110777 9.743966 5.995023 8.087524 45 H 4.610923 4.588276 6.990609 4.005437 5.882501 46 H 8.337293 7.606148 9.848781 7.130974 8.479514 6 7 8 9 10 6 O 0.000000 7 O 4.534892 0.000000 8 O 2.482067 4.055899 0.000000 9 O 6.943923 4.203748 5.562904 0.000000 10 O 7.508393 4.561879 6.890152 2.454230 0.000000 11 O 5.622418 8.817684 8.084741 11.386774 10.884358 12 O 4.919313 8.252535 7.055334 9.884188 9.470410 13 O 2.746716 5.354364 4.989409 7.819997 7.499789 14 O 4.458135 2.649160 2.733899 3.006450 4.612436 15 O 2.612863 5.016682 2.653792 5.604143 6.331424 16 O 6.936037 2.803921 6.051969 2.660543 2.629240 17 O 7.259550 7.048258 8.804446 11.123759 10.603376 18 N 4.485153 6.197555 6.744367 9.358450 8.722578 19 N 3.217716 4.450669 5.031067 8.161539 8.047973 20 N 5.303160 5.143108 6.588409 9.297847 9.163062 21 N 6.402537 7.260186 8.499401 10.812832 9.986848 22 C 1.448326 5.858709 3.676180 8.045751 8.438499 23 C 3.979829 6.428671 6.334394 9.078245 8.521873 24 C 2.475380 6.098698 4.698014 8.101844 8.069807 25 C 4.224436 7.541395 6.689487 10.134087 9.798219 26 C 3.821239 7.556166 6.111025 9.593234 9.425224 27 C 4.194045 5.438876 6.242211 9.023956 8.580402 28 C 6.052937 6.115653 7.659333 10.162479 9.726353 29 C 5.509010 6.190522 7.440063 9.969480 9.384421 30 C 4.032749 4.312701 5.342752 8.364995 8.387334 31 C 5.871128 7.224040 8.110729 10.452699 9.597026 32 H 5.504326 0.990478 4.882317 3.861988 4.087655 33 H 3.322669 3.696578 0.989019 4.744380 6.290715 34 H 7.926025 4.720384 7.496284 3.291615 0.972873 35 H 6.384542 3.918380 4.767144 0.982792 3.305734 36 H 6.012349 9.007381 8.494328 11.856029 11.324486 37 H 5.056455 8.466376 6.969660 9.714133 9.406779 38 H 2.256511 4.067894 4.152099 7.483515 7.509972 39 H 2.091348 6.510945 3.696283 8.240918 8.826111 40 H 2.009730 6.331004 4.259355 8.908908 9.296609 41 H 4.816511 6.920806 7.062494 9.252663 8.446892 42 H 2.853684 6.092212 4.641052 7.519162 7.473901 43 H 3.914519 7.411369 6.380505 10.286669 10.142148 44 H 4.069348 8.204186 6.249239 10.190819 10.226922 45 H 3.777009 3.800378 4.623895 7.837369 8.152358 46 H 6.557270 8.054272 8.853321 11.031617 10.033812 11 12 13 14 15 11 O 0.000000 12 O 2.699101 0.000000 13 O 3.606905 3.095792 0.000000 14 O 9.640021 8.468117 6.101917 0.000000 15 O 6.922521 5.167833 3.911917 3.843473 0.000000 16 O 10.963791 10.030875 7.445507 3.565698 6.522367 17 O 7.191792 8.842458 6.445295 9.309780 9.467686 18 N 3.203533 4.295398 2.333455 7.680085 6.169571 19 N 5.092848 5.724542 2.851800 6.005420 5.426933 20 N 6.847755 7.965593 5.184402 7.196006 7.559339 21 N 4.572808 6.319082 4.562102 9.214347 8.286414 22 C 4.553103 3.757064 2.432067 5.754433 2.998978 23 C 2.482661 2.875455 1.419291 7.452437 5.279825 24 C 3.651754 2.454247 1.445913 6.258265 3.275132 25 C 1.402331 2.378827 2.344867 8.272316 5.639811 26 C 2.446974 1.413785 2.394733 7.802347 4.645226 27 C 4.309192 5.372150 2.850725 7.131071 6.220025 28 C 6.341399 7.797123 5.283519 8.262789 8.256982 29 C 4.999129 6.474842 4.179922 8.168877 7.576476 30 C 6.322992 7.094364 4.205268 6.117779 6.293613 31 C 3.475105 5.085457 3.659426 8.925051 7.531656 32 H 9.639729 9.042495 6.180702 3.006978 5.772657 33 H 8.884557 7.769082 5.618324 1.887161 3.044480 34 H 10.978771 9.729975 7.682477 5.250725 6.978670 35 H 11.157587 9.690960 7.578389 2.211873 5.109788 36 H 0.970391 3.650694 4.053135 10.034565 7.572436 37 H 3.618297 0.969916 3.613485 8.390333 4.860968 38 H 5.060460 5.225059 2.264792 5.263482 4.415878 39 H 5.157506 3.999903 3.366426 5.969912 2.815412 40 H 4.241897 4.095018 2.818636 6.463816 4.045584 41 H 2.632440 2.685398 2.088052 7.948065 5.691035 42 H 4.419755 2.557901 2.059133 5.956159 2.659080 43 H 2.078158 3.317450 2.681084 8.164198 5.757122 44 H 2.889972 2.087158 3.307557 8.231663 4.920218 45 H 7.047839 7.552802 4.623032 5.402463 5.981456 46 H 3.213756 4.880192 4.103875 9.662768 7.995842 16 17 18 19 20 16 O 0.000000 17 O 9.229630 0.000000 18 N 8.370551 4.604974 0.000000 19 N 7.049736 4.076689 2.489561 0.000000 20 N 7.633156 2.306812 4.097907 2.382089 0.000000 21 N 9.352036 3.062552 2.255623 3.569131 3.770387 22 C 8.165402 7.663167 4.261968 3.736443 5.973979 23 C 8.499876 6.021152 1.450653 3.189313 5.249571 24 C 8.161109 7.630885 3.536961 3.868668 6.239536 25 C 9.760317 6.724882 2.521988 3.968873 5.974710 26 C 9.625780 8.002550 3.692091 4.701700 6.946748 27 C 7.820520 3.605933 1.374033 1.369980 2.739964 28 C 8.437157 1.217482 3.610023 2.860437 1.431503 29 C 8.473213 2.386714 2.218439 2.415772 2.426954 30 C 6.973111 3.470642 3.657913 1.379721 1.287531 31 C 9.263560 4.272964 1.396076 3.545915 4.501067 32 H 1.967386 7.516979 6.929071 5.290403 5.758578 33 H 5.369923 9.215612 7.348746 5.583682 6.984552 34 H 2.692718 10.311995 8.666537 8.086746 9.039292 35 H 2.986099 10.922333 9.190821 7.818194 8.971699 36 H 11.237089 6.574046 3.078078 4.997192 6.469112 37 H 10.118304 9.668183 5.133576 6.338838 8.649980 38 H 6.662134 5.084137 2.801120 1.013832 3.282535 39 H 8.682190 8.726866 5.297065 4.803647 6.993613 40 H 8.821876 7.161509 4.083469 3.501146 5.559224 41 H 8.716611 6.617542 2.071776 4.104063 6.060262 42 H 7.858351 8.463804 4.318357 4.641475 7.020759 43 H 9.831750 6.261044 2.663534 3.527560 5.395753 44 H 10.360595 8.603099 4.548350 5.302265 7.481990 45 H 6.548904 4.363543 4.541124 2.073381 2.059610 46 H 9.944081 5.193880 2.157986 4.539095 5.579921 21 22 23 24 25 21 N 0.000000 22 C 6.335643 0.000000 23 C 3.634093 3.422180 0.000000 24 C 5.773672 1.530074 2.345313 0.000000 25 C 4.394327 3.216688 1.543155 2.375739 0.000000 26 C 5.786066 2.560178 2.366615 1.546978 1.535108 27 C 2.263407 4.342231 2.555987 4.056878 3.454735 28 C 2.583955 6.470154 4.973684 6.456034 5.719188 29 C 1.383378 5.681157 3.639945 5.399291 4.447996 30 C 4.073755 4.796468 4.541068 5.160742 5.262122 31 C 1.305007 5.602760 2.527520 4.813181 3.340942 32 H 7.848944 6.811605 7.208455 6.973447 8.398198 33 H 9.039027 4.565463 6.991958 5.443895 7.486917 34 H 9.745667 8.849124 8.589410 8.400769 9.949775 35 H 10.701262 7.539451 8.896312 7.765488 9.854811 36 H 3.998689 5.060352 2.812095 4.308839 1.936196 37 H 7.224104 3.886899 3.687360 2.702205 3.232721 38 H 4.350363 2.899066 3.027895 3.118328 3.779463 39 H 7.393303 1.093994 4.334345 2.164903 3.936107 40 H 5.960607 1.092511 3.459603 2.183044 2.971868 41 H 3.955868 4.234085 1.096605 2.906712 2.166773 42 H 6.572047 2.157948 3.070413 1.094147 3.283420 43 H 4.330433 2.982265 2.153909 2.688528 1.100930 44 H 6.541605 2.644082 3.346605 2.213945 2.197100 45 H 5.156413 4.783309 5.219896 5.396385 5.876709 46 H 2.132121 6.119307 2.798064 5.133108 3.458937 26 27 28 29 30 26 C 0.000000 27 C 4.527842 0.000000 28 C 6.914379 2.469967 0.000000 29 C 5.708042 1.383845 1.466083 0.000000 30 C 6.026393 2.323550 2.374529 2.708087 0.000000 31 C 4.693136 2.193763 3.577224 2.136230 4.443192 32 H 8.425313 6.186072 6.680788 6.824703 5.073755 33 H 6.913510 6.807172 8.101675 7.956900 5.784115 34 H 9.709051 8.516620 9.512011 9.200581 8.378252 35 H 9.285133 8.787654 9.929122 9.778834 7.982685 36 H 3.263793 4.076094 5.828923 4.528145 6.109673 37 H 1.952730 6.134049 8.586587 7.304827 7.695168 38 H 4.186591 2.090247 3.868378 3.333500 2.101469 39 H 2.944423 5.433163 7.538644 6.766047 5.797476 40 H 2.718079 4.053078 6.014019 5.285557 4.477641 41 H 2.748121 3.343942 5.649829 4.247310 5.427150 42 H 2.194157 4.878978 7.281190 6.226953 5.900725 43 H 2.154114 3.189750 5.252304 4.152763 4.692857 44 H 1.099753 5.249824 7.525924 6.405571 6.543006 45 H 6.427262 3.282867 3.367651 3.796387 1.089905 46 H 4.764339 3.222207 4.605881 3.193940 5.507698 31 32 33 34 35 31 C 0.000000 32 H 7.865094 0.000000 33 H 8.691338 4.390716 0.000000 34 H 9.424321 4.150515 6.937997 0.000000 35 H 10.354767 3.734489 3.892940 4.118007 0.000000 36 H 3.059039 9.820476 9.295762 11.361586 11.621788 37 H 6.000554 9.245948 7.656744 9.746626 9.511131 38 H 4.073120 4.981371 4.741703 7.655059 7.100630 39 H 6.614631 7.448371 4.600137 9.330985 7.682953 40 H 5.336511 7.307899 5.195825 9.652054 8.375388 41 H 2.709131 7.615681 7.652729 8.466065 9.175729 42 H 5.563245 6.902493 5.274596 7.873698 7.232185 43 H 3.535736 8.314890 7.231743 10.310296 9.922593 44 H 5.522771 9.113841 7.122863 10.572713 9.802583 45 H 5.455637 4.596967 5.003727 8.226591 7.364301 46 H 1.082608 8.669995 9.443551 9.846478 10.986127 36 37 38 39 40 36 H 0.000000 37 H 4.578538 0.000000 38 H 5.153467 5.722434 0.000000 39 H 5.756298 3.883878 3.943443 0.000000 40 H 4.592801 4.388597 2.881745 1.779916 0.000000 41 H 3.065608 3.503019 3.945334 5.038729 4.417118 42 H 5.169470 2.468060 3.803515 2.418295 3.070876 43 H 2.226662 4.063472 3.423359 3.755768 2.387839 44 H 3.653316 2.322162 4.772040 2.708512 2.619497 45 H 6.919824 8.049305 2.362676 5.676824 4.539443 46 H 2.831330 5.817346 4.953870 7.058399 5.908528 41 42 43 44 45 41 H 0.000000 42 H 3.330360 0.000000 43 H 3.051271 3.747750 0.000000 44 H 3.811485 2.809929 2.434238 0.000000 45 H 6.132302 6.048860 5.266305 6.857131 0.000000 46 H 2.600401 5.798147 3.899835 5.614000 6.501470 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.947458 0.271108 -0.477193 2 15 0 1.147470 -1.829624 -1.346541 3 15 0 4.972836 0.803341 1.330738 4 8 0 1.524815 -0.452072 -0.468867 5 8 0 3.506404 0.086336 1.040238 6 8 0 -0.380003 -1.485776 -1.684003 7 8 0 2.556372 1.798933 -0.609929 8 8 0 1.862365 -1.579574 -2.744025 9 8 0 6.019205 -0.201144 0.686211 10 8 0 5.221173 0.559180 2.878994 11 8 0 -5.219675 -1.974339 1.135654 12 8 0 -3.186060 -3.646469 1.730245 13 8 0 -1.746730 -1.118938 0.670129 14 8 0 3.914738 -0.311423 -1.458037 15 8 0 1.388080 -3.079815 -0.606984 16 8 0 4.909962 2.211075 0.857289 17 8 0 -3.802768 4.837649 -0.683980 18 7 0 -3.300109 0.587614 1.016115 19 7 0 -1.852884 1.263649 -0.893447 20 7 0 -2.186085 3.500191 -1.642585 21 7 0 -4.429326 2.528705 1.227938 22 6 0 -1.438524 -2.420153 -1.361323 23 6 0 -3.022213 -0.821900 1.217209 24 6 0 -1.741064 -2.463329 0.137921 25 6 0 -3.989077 -1.781063 0.491600 26 6 0 -3.136078 -3.056565 0.446382 27 6 0 -2.830716 1.443463 0.049079 28 6 0 -3.235335 3.760676 -0.704277 29 6 0 -3.526058 2.632150 0.185278 30 6 0 -1.582750 2.363439 -1.681559 31 6 0 -4.272368 1.321506 1.698127 32 1 0 3.280322 2.361174 -0.234658 33 1 0 2.800679 -1.290552 -2.624895 34 1 0 4.995942 1.345548 3.405661 35 1 0 5.747841 -0.441985 -0.227155 36 1 0 -5.790674 -1.218810 0.924006 37 1 0 -2.652146 -4.456131 1.719245 38 1 0 -1.265613 0.437290 -0.903390 39 1 0 -1.175494 -3.419586 -1.720171 40 1 0 -2.292580 -2.050393 -1.933551 41 1 0 -3.055361 -1.024269 2.294470 42 1 0 -0.952111 -3.018505 0.654147 43 1 0 -4.122194 -1.413529 -0.537597 44 1 0 -3.478309 -3.752189 -0.333645 45 1 0 -0.774420 2.202726 -2.394767 46 1 0 -4.801436 0.887404 2.536985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1664913 0.0754505 0.0627377 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4160.9822002548 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50656087 A.U. after 12 cycles Convg = 0.9519D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001135996 RMS 0.000174765 Step number 62 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.28D+00 RLast= 1.29D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.02521 0.00138 0.00299 0.00431 0.00570 Eigenvalues --- 0.00648 0.00953 0.01018 0.01168 0.01284 Eigenvalues --- 0.01469 0.01597 0.02026 0.02145 0.02324 Eigenvalues --- 0.02375 0.02431 0.02572 0.02752 0.02866 Eigenvalues --- 0.02961 0.03243 0.03641 0.03743 0.04358 Eigenvalues --- 0.04441 0.04827 0.05247 0.05368 0.05412 Eigenvalues --- 0.05554 0.05641 0.05704 0.05926 0.05958 Eigenvalues --- 0.06129 0.06965 0.07542 0.07627 0.08145 Eigenvalues --- 0.08946 0.09762 0.12020 0.12415 0.12944 Eigenvalues --- 0.13651 0.13972 0.14417 0.15157 0.15418 Eigenvalues --- 0.15530 0.15645 0.15871 0.15958 0.15993 Eigenvalues --- 0.16045 0.16069 0.16262 0.16350 0.16556 Eigenvalues --- 0.16737 0.17195 0.17366 0.17856 0.18521 Eigenvalues --- 0.19780 0.20341 0.20868 0.21732 0.22283 Eigenvalues --- 0.22645 0.22999 0.23823 0.24334 0.24541 Eigenvalues --- 0.24919 0.24979 0.25013 0.25460 0.25688 Eigenvalues --- 0.26670 0.27297 0.27722 0.30076 0.30321 Eigenvalues --- 0.32715 0.33919 0.34083 0.34232 0.34269 Eigenvalues --- 0.34314 0.34402 0.36015 0.37789 0.39220 Eigenvalues --- 0.40089 0.40444 0.41659 0.42358 0.44207 Eigenvalues --- 0.45608 0.46235 0.49534 0.50751 0.51098 Eigenvalues --- 0.51496 0.51536 0.54626 0.55030 0.55307 Eigenvalues --- 0.56781 0.57910 0.58804 0.61303 0.63573 Eigenvalues --- 0.66556 0.69030 0.75241 0.77071 0.77784 Eigenvalues --- 0.79755 0.81899 0.92130 0.93977 0.95331 Eigenvalues --- 0.95452 0.98291 0.99426 1.00085 1.00560 Eigenvalues --- 1.02265 1.297041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.025213 Eigenvector: 1 R1 0.00089 R2 0.03697 R3 -0.02543 R4 -0.00412 R5 -0.02881 R6 -0.00867 R7 0.01008 R8 0.00104 R9 -0.02073 R10 0.00889 R11 -0.00427 R12 0.00607 R13 0.02529 R14 0.02753 R15 -0.01052 R16 0.00224 R17 -0.00076 R18 -0.00763 R19 0.00323 R20 -0.00648 R21 0.00020 R22 -0.00585 R23 0.02135 R24 -0.00057 R25 0.01760 R26 -0.00707 R27 0.00243 R28 -0.00250 R29 0.01254 R30 0.00038 R31 -0.00969 R32 -0.00453 R33 -0.00351 R34 0.00038 R35 -0.00033 R36 -0.00092 R37 0.00073 R38 0.00240 R39 -0.00111 R40 -0.01001 R41 -0.00221 R42 -0.00973 R43 0.00845 R44 0.00026 R45 0.00305 R46 -0.00250 R47 -0.00089 R48 -0.00102 A1 -0.04576 A2 0.04824 A3 0.01718 A4 -0.01766 A5 -0.02698 A6 0.01825 A7 0.04352 A8 0.01052 A9 -0.02741 A10 -0.00612 A11 -0.01495 A12 0.00485 A13 -0.00223 A14 0.00894 A15 0.00393 A16 0.02315 A17 -0.02752 A18 -0.00207 A19 0.10789 A20 -0.02237 A21 -0.00596 A22 0.01790 A23 0.01032 A24 -0.00176 A25 0.00803 A26 0.00220 A27 -0.00091 A28 0.00011 A29 -0.00064 A30 -0.00353 A31 0.00084 A32 -0.00770 A33 0.00282 A34 0.01170 A35 0.00901 A36 -0.00101 A37 0.00110 A38 -0.01891 A39 -0.00084 A40 0.00995 A41 0.00794 A42 -0.00042 A43 0.01771 A44 0.01020 A45 -0.00572 A46 -0.03436 A47 -0.01041 A48 0.02297 A49 -0.00895 A50 -0.00507 A51 0.00710 A52 0.04550 A53 -0.02459 A54 -0.01477 A55 0.01727 A56 0.00030 A57 0.00100 A58 0.00638 A59 -0.01045 A60 -0.01609 A61 -0.00763 A62 0.01498 A63 0.00378 A64 0.00420 A65 -0.00316 A66 -0.01174 A67 -0.00585 A68 -0.00027 A69 0.00651 A70 0.00201 A71 0.00066 A72 -0.00265 A73 0.00099 A74 0.00106 A75 -0.00148 A76 -0.00238 A77 -0.00518 A78 0.00766 A79 -0.00058 A80 -0.00182 A81 0.00218 D1 -0.21769 D2 -0.20053 D3 -0.27145 D4 0.15169 D5 0.18096 D6 0.17329 D7 -0.23821 D8 -0.20055 D9 -0.16214 D10 0.30977 D11 0.31796 D12 0.31334 D13 0.03545 D14 0.01424 D15 0.02429 D16 0.05295 D17 0.10025 D18 0.07741 D19 -0.00717 D20 -0.03436 D21 -0.03937 D22 -0.03357 D23 -0.01722 D24 -0.01951 D25 0.02151 D26 0.01379 D27 0.03198 D28 0.06351 D29 0.06366 D30 0.07311 D31 -0.08729 D32 -0.06731 D33 -0.08745 D34 -0.01309 D35 -0.02250 D36 -0.02041 D37 0.08241 D38 0.05707 D39 0.08741 D40 -0.00699 D41 -0.05359 D42 -0.03733 D43 0.02710 D44 0.02313 D45 0.02438 D46 -0.00477 D47 -0.00874 D48 -0.00748 D49 -0.00164 D50 -0.02241 D51 0.02555 D52 0.00478 D53 0.02480 D54 0.03908 D55 -0.00056 D56 0.01371 D57 -0.06524 D58 -0.04177 D59 -0.02126 D60 0.00221 D61 0.04370 D62 0.02255 D63 0.00059 D64 -0.02057 D65 0.01333 D66 0.00201 D67 -0.02431 D68 -0.00201 D69 0.00690 D70 -0.04906 D71 -0.00387 D72 -0.01916 D73 0.13722 D74 0.15337 D75 0.14831 D76 0.12084 D77 0.13700 D78 0.13194 D79 0.13239 D80 0.14855 D81 0.14349 D82 -0.02153 D83 -0.03464 D84 -0.01603 D85 -0.01189 D86 -0.02500 D87 -0.00639 D88 -0.03179 D89 -0.04490 D90 -0.02630 D91 0.01290 D92 0.02930 D93 0.01655 D94 0.00095 D95 0.01735 D96 0.00460 D97 0.01072 D98 0.02713 D99 0.01438 D100 -0.02361 D101 -0.02268 D102 -0.01610 D103 0.00102 D104 0.00195 D105 0.00853 D106 -0.01327 D107 -0.01234 D108 -0.00576 D109 -0.00739 D110 0.04210 D111 -0.02603 D112 0.02347 D113 0.04695 D114 -0.01396 D115 0.05885 D116 -0.00205 Cosine: 0.452 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.88569 1.64522 -1.33571 -0.78611 0.64639 DIIS coeff's: 0.10359 -0.07598 -0.13822 0.03298 0.02216 Cosine: 0.819 > 0.500 Length: 0.637 GDIIS step was calculated using 10 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.08696032 RMS(Int)= 0.00096172 Iteration 2 RMS(Cart)= 0.00208296 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01586 -0.00063 -0.00093 -0.00073 -0.00167 3.01419 R2 3.07576 -0.00029 0.00177 -0.00034 0.00143 3.07719 R3 2.99080 0.00015 -0.00008 0.00028 0.00020 2.99100 R4 2.82641 0.00002 -0.00023 0.00026 0.00003 2.82643 R5 3.16796 -0.00097 0.00336 0.00089 0.00425 3.17220 R6 3.02668 0.00016 0.00052 -0.00045 0.00007 3.02675 R7 3.00375 -0.00022 -0.00167 0.00022 -0.00145 3.00230 R8 2.78234 0.00014 -0.00010 0.00031 0.00021 2.78255 R9 3.13313 0.00015 -0.00220 0.00012 -0.00209 3.13105 R10 2.99943 -0.00015 -0.00037 -0.00130 -0.00167 2.99776 R11 2.99888 0.00044 -0.00080 -0.00015 -0.00095 2.99793 R12 2.80917 -0.00029 0.00088 0.00004 0.00093 2.81009 R13 2.73694 0.00043 0.00038 0.00206 0.00245 2.73939 R14 1.87173 0.00004 0.00054 -0.00025 0.00029 1.87202 R15 1.86898 0.00029 -0.00043 0.00012 -0.00031 1.86866 R16 1.85721 -0.00057 0.00101 -0.00001 0.00100 1.85820 R17 1.83846 -0.00001 -0.00002 -0.00004 -0.00007 1.83840 R18 2.65002 -0.00010 -0.00056 0.00002 -0.00054 2.64948 R19 1.83377 -0.00003 0.00022 0.00003 0.00025 1.83402 R20 2.67167 -0.00018 0.00017 0.00027 0.00044 2.67211 R21 1.83288 -0.00002 0.00001 0.00002 0.00003 1.83291 R22 2.68207 0.00006 0.00028 0.00001 0.00029 2.68236 R23 2.73238 0.00003 0.00076 0.00015 0.00090 2.73328 R24 2.30071 -0.00000 -0.00018 -0.00004 -0.00022 2.30048 R25 2.74134 -0.00003 0.00006 0.00020 0.00025 2.74159 R26 2.59655 0.00013 -0.00031 0.00020 -0.00011 2.59644 R27 2.63820 0.00006 -0.00037 -0.00001 -0.00038 2.63782 R28 2.58889 0.00003 0.00000 0.00028 0.00029 2.58918 R29 2.60730 0.00018 -0.00041 -0.00003 -0.00043 2.60686 R30 1.91587 0.00013 0.00014 0.00001 0.00015 1.91602 R31 2.70515 -0.00003 0.00015 0.00022 0.00037 2.70552 R32 2.43308 -0.00008 0.00015 -0.00008 0.00006 2.43315 R33 2.61421 0.00005 -0.00021 0.00002 -0.00019 2.61402 R34 2.46611 -0.00009 0.00038 -0.00011 0.00027 2.46637 R35 2.89142 0.00005 -0.00039 -0.00130 -0.00169 2.88973 R36 2.06735 -0.00004 -0.00026 -0.00013 -0.00039 2.06696 R37 2.06455 0.00001 0.00009 -0.00020 -0.00010 2.06444 R38 2.91614 -0.00003 -0.00002 0.00036 0.00035 2.91649 R39 2.07228 -0.00003 -0.00022 0.00007 -0.00015 2.07213 R40 2.92336 0.00004 -0.00016 -0.00088 -0.00104 2.92232 R41 2.06764 0.00003 0.00010 0.00014 0.00024 2.06788 R42 2.90093 -0.00004 -0.00081 -0.00012 -0.00094 2.90000 R43 2.08046 -0.00000 0.00052 0.00011 0.00063 2.08109 R44 2.07823 0.00001 -0.00012 -0.00004 -0.00017 2.07807 R45 2.61509 0.00001 -0.00035 0.00003 -0.00031 2.61477 R46 2.77049 -0.00005 0.00011 0.00006 0.00016 2.77066 R47 2.05962 0.00006 -0.00003 0.00004 0.00000 2.05963 R48 2.04583 -0.00000 -0.00005 -0.00001 -0.00006 2.04577 A1 1.82329 0.00008 0.00033 0.00064 0.00097 1.82426 A2 1.79015 0.00018 0.00056 0.00091 0.00146 1.79161 A3 1.98606 -0.00006 0.00032 -0.00085 -0.00053 1.98553 A4 1.84693 -0.00010 -0.00091 -0.00055 -0.00146 1.84547 A5 1.92313 -0.00008 -0.00115 0.00036 -0.00080 1.92233 A6 2.07235 0.00001 0.00083 -0.00035 0.00048 2.07283 A7 1.71991 0.00055 0.00173 0.00113 0.00286 1.72277 A8 1.80266 -0.00013 -0.00060 0.00024 -0.00036 1.80230 A9 1.98011 -0.00024 -0.00123 -0.00011 -0.00134 1.97877 A10 1.78228 0.00005 0.00137 0.00067 0.00205 1.78433 A11 2.03082 -0.00020 -0.00222 -0.00080 -0.00302 2.02780 A12 2.09635 0.00008 0.00129 -0.00069 0.00060 2.09695 A13 1.81136 -0.00015 0.00128 0.00076 0.00205 1.81341 A14 1.81606 -0.00009 0.00294 0.00042 0.00337 1.81943 A15 1.89264 -0.00001 -0.00165 -0.00091 -0.00257 1.89007 A16 1.76771 0.00018 -0.00272 -0.00174 -0.00445 1.76326 A17 2.09192 -0.00021 0.00037 0.00091 0.00129 2.09321 A18 2.05222 0.00025 0.00034 0.00059 0.00094 2.05317 A19 2.17764 -0.00017 0.00242 -0.00138 0.00104 2.17868 A20 2.00203 -0.00114 0.00085 0.00133 0.00218 2.00422 A21 2.10780 -0.00067 -0.00286 -0.00346 -0.00631 2.10149 A22 1.91303 0.00003 -0.00128 -0.00161 -0.00288 1.91015 A23 1.94633 -0.00016 0.00117 0.00026 0.00143 1.94776 A24 1.92884 0.00007 0.00119 -0.00160 -0.00042 1.92842 A25 1.94719 0.00012 -0.00022 0.00111 0.00089 1.94807 A26 1.88482 0.00003 -0.00055 0.00049 -0.00005 1.88476 A27 1.89500 -0.00002 0.00027 -0.00005 0.00021 1.89521 A28 1.91771 -0.00001 -0.00015 -0.00022 -0.00038 1.91733 A29 2.26182 0.00007 -0.00132 -0.00088 -0.00219 2.25964 A30 2.18519 -0.00007 0.00141 0.00036 0.00179 2.18699 A31 1.82791 -0.00001 0.00015 -0.00009 0.00006 1.82798 A32 2.01319 -0.00005 -0.00007 -0.00011 -0.00019 2.01300 A33 2.12607 0.00010 -0.00137 -0.00069 -0.00208 2.12399 A34 2.13022 -0.00005 0.00141 -0.00000 0.00137 2.13159 A35 2.12230 0.00004 -0.00009 0.00013 0.00004 2.12234 A36 1.83610 0.00002 0.00014 -0.00011 0.00003 1.83612 A37 1.96170 -0.00020 -0.00229 -0.00335 -0.00565 1.95605 A38 1.91833 -0.00009 0.00074 -0.00030 0.00043 1.91876 A39 1.80935 0.00019 0.00088 -0.00018 0.00071 1.81006 A40 1.92108 0.00002 -0.00060 0.00109 0.00048 1.92157 A41 1.94787 0.00011 0.00102 0.00121 0.00224 1.95010 A42 1.90217 -0.00003 0.00042 0.00156 0.00197 1.90414 A43 1.89872 0.00022 -0.00051 -0.00008 -0.00060 1.89812 A44 1.82527 0.00008 -0.00083 0.00026 -0.00058 1.82469 A45 1.94680 -0.00013 0.00000 -0.00064 -0.00063 1.94617 A46 2.00284 -0.00031 -0.00077 -0.00089 -0.00167 2.00117 A47 1.88567 0.00006 0.00089 0.00049 0.00138 1.88705 A48 1.90527 0.00007 0.00117 0.00079 0.00196 1.90723 A49 1.91261 -0.00008 -0.00191 -0.00061 -0.00253 1.91009 A50 1.85420 -0.00005 -0.00024 0.00015 -0.00009 1.85412 A51 1.87648 0.00014 0.00023 0.00080 0.00103 1.87750 A52 1.96547 0.00023 0.00361 0.00145 0.00507 1.97054 A53 1.91138 -0.00011 -0.00128 -0.00099 -0.00227 1.90911 A54 1.94076 -0.00013 -0.00055 -0.00079 -0.00133 1.93942 A55 2.00373 0.00003 0.00174 0.00025 0.00199 2.00572 A56 1.96776 0.00003 -0.00009 0.00015 0.00006 1.96782 A57 1.94900 0.00000 0.00026 -0.00004 0.00022 1.94922 A58 1.75397 -0.00003 0.00016 -0.00020 -0.00005 1.75392 A59 1.88371 -0.00003 -0.00115 0.00009 -0.00106 1.88265 A60 1.89340 -0.00001 -0.00110 -0.00028 -0.00139 1.89201 A61 1.95299 -0.00007 -0.00055 -0.00070 -0.00125 1.95174 A62 1.87580 -0.00004 -0.00005 0.00025 0.00020 1.87600 A63 1.94891 0.00002 -0.00006 0.00019 0.00013 1.94904 A64 1.76025 0.00011 -0.00018 0.00005 -0.00013 1.76012 A65 1.96249 0.00000 0.00062 0.00029 0.00091 1.96340 A66 1.95361 -0.00001 0.00018 -0.00010 0.00008 1.95370 A67 2.27349 0.00006 -0.00038 -0.00008 -0.00048 2.27301 A68 1.86932 -0.00005 0.00018 -0.00008 0.00009 1.86941 A69 2.14016 -0.00001 0.00025 0.00022 0.00047 2.14064 A70 2.11007 -0.00002 0.00003 -0.00012 -0.00009 2.10997 A71 2.18754 0.00003 0.00001 0.00011 0.00011 2.18765 A72 1.98558 -0.00001 -0.00003 0.00002 -0.00002 1.98556 A73 1.91562 0.00002 -0.00015 0.00011 -0.00004 1.91558 A74 2.27097 -0.00006 0.00027 0.00012 0.00038 2.27135 A75 2.09653 0.00004 -0.00010 -0.00020 -0.00030 2.09622 A76 2.20772 -0.00001 0.00011 -0.00006 0.00006 2.20778 A77 1.98390 0.00001 0.00023 -0.00009 0.00014 1.98404 A78 2.09155 -0.00001 -0.00034 0.00014 -0.00021 2.09134 A79 1.97581 0.00001 -0.00031 0.00018 -0.00014 1.97567 A80 2.10375 -0.00000 0.00016 0.00036 0.00053 2.10428 A81 2.20350 -0.00001 0.00015 -0.00054 -0.00039 2.20310 D1 -1.99812 0.00034 0.02065 0.01133 0.03198 -1.96614 D2 2.36096 0.00036 0.02133 0.01139 0.03272 2.39368 D3 0.10002 0.00026 0.01964 0.01171 0.03135 0.13137 D4 -3.10516 -0.00018 0.00219 -0.00806 -0.00587 -3.11103 D5 -1.22265 0.00002 0.00260 -0.00702 -0.00442 -1.22707 D6 1.03825 -0.00010 0.00222 -0.00762 -0.00539 1.03286 D7 2.70650 0.00015 -0.01121 0.00356 -0.00764 2.69886 D8 0.80024 0.00003 -0.01147 0.00271 -0.00877 0.79147 D9 -1.37031 0.00022 -0.00975 0.00296 -0.00678 -1.37709 D10 -2.53419 -0.00001 -0.00542 -0.00857 -0.01400 -2.54818 D11 -0.70702 0.00018 -0.00362 -0.00749 -0.01111 -0.71813 D12 1.59037 0.00001 -0.00328 -0.00827 -0.01155 1.57882 D13 -2.20283 0.00015 0.01955 0.00930 0.02885 -2.17398 D14 2.23625 0.00012 0.01943 0.00860 0.02802 2.26427 D15 -0.08099 0.00012 0.01815 0.00954 0.02769 -0.05330 D16 0.84489 -0.00025 -0.01460 -0.00764 -0.02224 0.82265 D17 2.62401 0.00032 -0.01254 -0.00618 -0.01872 2.60529 D18 -1.38152 0.00015 -0.01333 -0.00720 -0.02052 -1.40205 D19 -1.36542 0.00042 -0.00167 0.00313 0.00147 -1.36395 D20 3.07455 0.00030 -0.00011 0.00462 0.00451 3.07906 D21 0.87687 0.00006 -0.00137 0.00417 0.00281 0.87968 D22 0.85556 -0.00004 0.01831 0.00332 0.02163 0.87719 D23 2.73512 -0.00013 0.02095 0.00343 0.02438 2.75950 D24 -1.25784 0.00023 0.01919 0.00332 0.02251 -1.23533 D25 -1.73828 -0.00022 0.03383 0.01568 0.04949 -1.68879 D26 2.66903 -0.00009 0.03248 0.01530 0.04778 2.71681 D27 0.35457 -0.00016 0.03411 0.01518 0.04929 0.40386 D28 1.29170 0.00003 0.00353 0.00744 0.01098 1.30268 D29 -0.85435 0.00020 0.00539 0.00859 0.01398 -0.84037 D30 -2.88543 0.00017 0.00413 0.00701 0.01113 -2.87430 D31 1.40523 0.00003 -0.01663 0.00072 -0.01591 1.38932 D32 -2.88324 0.00003 -0.01533 0.00074 -0.01459 -2.89784 D33 -0.74619 0.00005 -0.01664 0.00044 -0.01621 -0.76239 D34 -1.22592 0.00003 -0.00659 -0.00197 -0.00856 -1.23448 D35 3.14026 -0.00005 -0.00609 -0.00183 -0.00792 3.13235 D36 0.99137 -0.00001 -0.00625 -0.00199 -0.00824 0.98313 D37 -2.55939 0.00024 0.00013 0.00247 0.00261 -2.55679 D38 -0.41161 0.00004 -0.00154 0.00153 -0.00001 -0.41162 D39 1.64549 0.00010 -0.00064 0.00230 0.00166 1.64715 D40 2.08466 0.00022 0.00418 -0.00030 0.00389 2.08854 D41 -0.04320 0.00002 0.00106 -0.00179 -0.00073 -0.04393 D42 -2.12244 0.00013 0.00171 -0.00135 0.00035 -2.12209 D43 0.46155 0.00025 -0.00342 0.00892 0.00550 0.46705 D44 -1.57565 0.00019 -0.00153 0.00920 0.00766 -1.56799 D45 2.57771 0.00026 -0.00319 0.00840 0.00521 2.58293 D46 -2.83936 0.00011 -0.00063 0.00304 0.00241 -2.83696 D47 1.40663 0.00005 0.00125 0.00331 0.00456 1.41119 D48 -0.72320 0.00012 -0.00040 0.00252 0.00212 -0.72108 D49 -0.15727 -0.00003 0.00373 -0.00221 0.00151 -0.15576 D50 3.00633 -0.00011 0.00152 -0.00510 -0.00358 3.00274 D51 3.11877 0.00009 0.00125 0.00270 0.00394 3.12271 D52 -0.00082 0.00001 -0.00096 -0.00019 -0.00115 -0.00197 D53 -3.01140 0.00006 -0.00131 0.00485 0.00354 -3.00787 D54 0.14612 0.00008 -0.00118 0.00481 0.00362 0.14974 D55 0.00345 -0.00004 0.00075 0.00010 0.00084 0.00429 D56 -3.12222 -0.00003 0.00088 0.00005 0.00093 -3.12129 D57 -3.09009 -0.00012 -0.00417 -0.00310 -0.00726 -3.09735 D58 0.02654 -0.00004 -0.00167 0.00018 -0.00149 0.02505 D59 -0.12222 -0.00011 -0.00453 -0.00813 -0.01265 -0.13487 D60 2.99441 -0.00003 -0.00204 -0.00485 -0.00688 2.98753 D61 -0.04554 0.00005 0.00178 -0.00063 0.00115 -0.04439 D62 3.10177 0.00009 0.00324 -0.00032 0.00291 3.10469 D63 -3.01296 0.00003 0.00245 0.00449 0.00694 -3.00601 D64 0.13436 0.00006 0.00390 0.00480 0.00871 0.14307 D65 -3.13378 0.00001 0.00061 -0.00142 -0.00081 -3.13459 D66 0.01013 -0.00006 -0.00133 -0.00117 -0.00250 0.00763 D67 0.02692 -0.00000 -0.00023 0.00120 0.00096 0.02788 D68 -3.12071 -0.00004 -0.00177 0.00086 -0.00090 -3.12161 D69 0.00383 -0.00004 -0.00043 -0.00017 -0.00059 0.00324 D70 -3.12555 -0.00007 -0.00183 -0.00251 -0.00435 -3.12990 D71 -0.00450 0.00005 -0.00021 0.00004 -0.00016 -0.00466 D72 3.12008 0.00003 -0.00034 0.00010 -0.00025 3.11983 D73 0.74097 0.00028 0.00735 0.00881 0.01616 0.75713 D74 2.80073 0.00030 0.00805 0.00950 0.01755 2.81827 D75 -1.31344 0.00022 0.00896 0.00878 0.01773 -1.29571 D76 2.88547 0.00004 0.00623 0.00687 0.01312 2.89859 D77 -1.33796 0.00006 0.00694 0.00756 0.01450 -1.32346 D78 0.83106 -0.00003 0.00785 0.00684 0.01468 0.84575 D79 -1.28330 0.00009 0.00703 0.01040 0.01745 -1.26585 D80 0.77646 0.00012 0.00774 0.01110 0.01883 0.79529 D81 2.94548 0.00003 0.00864 0.01037 0.01901 2.96449 D82 2.81192 -0.00007 0.00258 -0.00053 0.00205 2.81397 D83 0.69570 -0.00010 0.00172 -0.00070 0.00102 0.69672 D84 -1.28533 -0.00007 0.00327 -0.00033 0.00294 -1.28239 D85 -1.39251 0.00009 0.00095 -0.00095 0.00001 -1.39250 D86 2.77446 0.00005 0.00009 -0.00112 -0.00102 2.77343 D87 0.79343 0.00009 0.00164 -0.00075 0.00089 0.79433 D88 0.72665 0.00000 0.00245 -0.00032 0.00213 0.72878 D89 -1.38957 -0.00003 0.00159 -0.00049 0.00110 -1.38847 D90 2.91259 0.00000 0.00314 -0.00012 0.00302 2.91560 D91 -1.51382 -0.00005 0.00042 0.00132 0.00174 -1.51208 D92 0.47573 -0.00007 0.00006 0.00137 0.00142 0.47715 D93 2.55942 -0.00002 0.00045 0.00141 0.00186 2.56128 D94 2.67553 -0.00005 0.00084 0.00114 0.00197 2.67750 D95 -1.61811 -0.00007 0.00047 0.00118 0.00165 -1.61645 D96 0.46559 -0.00002 0.00087 0.00122 0.00209 0.46768 D97 0.52278 0.00002 0.00027 0.00196 0.00222 0.52500 D98 2.51233 0.00000 -0.00010 0.00200 0.00190 2.51423 D99 -1.68716 0.00005 0.00030 0.00204 0.00233 -1.68483 D100 -0.78591 0.00002 -0.00409 -0.00126 -0.00535 -0.79126 D101 -2.83302 0.00006 -0.00337 -0.00060 -0.00397 -2.83699 D102 1.36009 -0.00000 -0.00408 -0.00092 -0.00499 1.35510 D103 1.35568 0.00005 -0.00196 -0.00101 -0.00297 1.35271 D104 -0.69142 0.00010 -0.00124 -0.00035 -0.00160 -0.69302 D105 -2.78150 0.00003 -0.00195 -0.00067 -0.00262 -2.78412 D106 -2.95388 0.00000 -0.00355 -0.00110 -0.00465 -2.95853 D107 1.28220 0.00004 -0.00283 -0.00044 -0.00327 1.27893 D108 -0.80788 -0.00002 -0.00354 -0.00075 -0.00429 -0.81217 D109 -0.00181 0.00002 0.00089 0.00023 0.00112 -0.00069 D110 3.12899 0.00004 0.00214 0.00230 0.00445 3.13343 D111 -3.12347 -0.00005 -0.00109 -0.00239 -0.00348 -3.12695 D112 0.00732 -0.00003 0.00016 -0.00031 -0.00016 0.00717 D113 -0.03668 0.00003 0.00083 0.00358 0.00441 -0.03227 D114 3.11820 -0.00000 -0.00070 0.00102 0.00032 3.11852 D115 3.10247 0.00011 0.00287 0.00331 0.00619 3.10866 D116 -0.02583 0.00007 0.00134 0.00075 0.00210 -0.02374 Item Value Threshold Converged? Maximum Force 0.001136 0.002500 YES RMS Force 0.000175 0.001667 YES Maximum Displacement 0.493501 0.010000 NO RMS Displacement 0.087751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.901810 0.000000 3 P 2.768229 5.347574 0.000000 4 O 1.595042 1.678657 4.087534 0.000000 5 O 1.628380 3.851078 1.656878 2.549197 0.000000 6 O 3.959651 1.601690 6.557341 2.489452 4.998946 7 O 1.582767 3.976984 3.258817 2.480971 2.560254 8 O 3.127822 1.588748 5.645062 2.562384 4.440062 9 O 3.320993 5.507202 1.586346 4.646725 2.554332 10 O 4.067350 6.318298 1.586439 5.092008 2.560407 11 O 8.611459 6.840724 10.545294 7.091607 8.947847 12 O 7.532574 5.599735 9.187477 6.043809 7.588766 13 O 5.009668 3.611345 7.011530 3.516153 5.397408 14 O 1.495684 3.161622 3.182847 2.589178 2.562419 15 O 3.693615 1.472462 5.595824 2.635789 4.120096 16 O 3.065876 5.943124 1.487038 4.507702 2.550141 17 O 8.286422 8.374588 10.112781 7.611476 9.098953 18 N 6.460189 5.612997 8.348283 5.185019 6.890886 19 N 5.024829 4.375562 7.351010 3.905011 5.968144 20 N 6.335724 6.341134 8.465507 5.667127 7.387072 21 N 7.961623 7.564418 9.688780 6.924878 8.423396 22 C 5.213994 2.648983 7.639788 3.657267 6.015080 23 C 6.291393 5.011831 8.160992 4.861414 6.598838 24 C 5.424207 3.303948 7.506171 3.848896 5.850049 25 C 7.291814 5.463160 9.351483 5.749280 7.731644 26 C 6.957113 4.795618 8.957604 5.384979 7.309269 27 C 5.992629 5.373555 8.063051 4.843981 6.678833 28 C 7.231924 7.176409 9.185622 6.460452 8.073898 29 C 7.011466 6.678737 8.933332 6.028529 7.678196 30 C 5.289056 5.062857 7.610983 4.487548 6.414033 31 C 7.643115 6.996114 9.343293 6.469106 7.976902 32 H 2.128463 4.841858 2.782043 3.322365 2.610257 33 H 2.656030 2.158371 4.961594 2.633774 3.963869 34 H 4.506032 6.849653 2.144832 5.482030 3.045226 35 H 2.908874 4.932846 2.139041 4.239334 2.638824 36 H 8.977902 7.336504 10.962660 7.491729 9.391638 37 H 7.565387 5.522601 9.129780 6.118296 7.552746 38 H 4.321936 3.381442 6.754733 3.042751 5.282105 39 H 5.657070 2.829159 8.011688 4.184534 6.418821 40 H 5.921547 3.494141 8.458055 4.392487 6.851789 41 H 6.700342 5.625948 8.257827 5.356283 6.747523 42 H 5.149064 3.113935 6.978297 3.670174 5.344237 43 H 7.286707 5.358927 9.563947 5.744679 7.947882 44 H 7.552647 5.101255 9.675908 5.968246 8.021850 45 H 4.798113 4.639530 7.245249 4.146666 6.113396 46 H 8.344391 7.627743 9.889761 7.144813 8.521355 6 7 8 9 10 6 O 0.000000 7 O 4.561936 0.000000 8 O 2.483552 4.087408 0.000000 9 O 6.936440 4.208150 5.543925 0.000000 10 O 7.506448 4.567173 6.874610 2.448678 0.000000 11 O 5.631391 8.804669 8.095509 11.369211 10.861403 12 O 4.914594 8.166936 7.053519 9.791369 9.335976 13 O 2.744304 5.310862 4.989440 7.821155 7.504320 14 O 4.460576 2.649638 2.734091 3.007014 4.611247 15 O 2.610543 5.018683 2.653673 5.572943 6.285796 16 O 6.950103 2.807068 6.061370 2.661184 2.629970 17 O 7.266941 7.205824 8.813149 11.325096 10.907195 18 N 4.492873 6.205791 6.750717 9.419420 8.819320 19 N 3.222778 4.570513 5.041197 8.289792 8.233478 20 N 5.307453 5.350462 6.598480 9.505563 9.463023 21 N 6.411346 7.307172 8.505986 10.923747 10.163064 22 C 1.449620 5.867597 3.687201 8.018401 8.403471 23 C 3.984105 6.396361 6.338529 9.087018 8.538470 24 C 2.471003 6.055014 4.700684 8.057972 8.008609 25 C 4.233697 7.534110 6.700598 10.122638 9.784074 26 C 3.823952 7.518039 6.118369 9.536168 9.344360 27 C 4.202004 5.508427 6.250555 9.131895 8.744743 28 C 6.060056 6.267197 7.668369 10.347024 10.003256 29 C 5.517396 6.280441 7.448152 10.106130 9.594775 30 C 4.035533 4.515198 5.353502 8.549614 8.648463 31 C 5.879453 7.230178 8.116294 10.522752 9.710911 32 H 5.528229 0.990633 4.911271 3.865015 4.086995 33 H 3.320215 3.710025 0.988855 4.725676 6.272215 34 H 7.901033 4.711881 7.469352 3.295936 0.972837 35 H 6.388591 3.921873 4.757654 0.983319 3.305397 36 H 6.024831 9.011767 8.508129 11.857797 11.330767 37 H 5.051752 8.370909 6.969131 9.597631 9.235661 38 H 2.259685 4.156169 4.161751 7.581343 7.648704 39 H 2.092623 6.518680 3.716152 8.192323 8.757888 40 H 2.011330 6.363702 4.267955 8.896028 9.285843 41 H 4.815312 6.846479 7.059933 9.239079 8.430661 42 H 2.838382 6.003565 4.633423 7.437118 7.357920 43 H 3.927734 7.444339 6.395815 10.296322 10.159700 44 H 4.077326 8.187905 6.263911 10.126304 10.135609 45 H 3.776038 4.058758 4.636047 8.042266 8.429482 46 H 6.565647 8.030198 8.857908 11.075273 10.108065 11 12 13 14 15 11 O 0.000000 12 O 2.701363 0.000000 13 O 3.607729 3.093647 0.000000 14 O 9.636233 8.424004 6.093143 0.000000 15 O 6.927059 5.156207 3.954111 3.851104 0.000000 16 O 10.944506 9.915404 7.420191 3.563440 6.500700 17 O 7.183908 8.837419 6.443464 9.393120 9.527625 18 N 3.203842 4.293565 2.333187 7.698788 6.217758 19 N 5.082334 5.715548 2.848912 6.069926 5.481505 20 N 6.834405 7.956492 5.181949 7.295831 7.618477 21 N 4.573559 6.318663 4.561379 9.251440 8.340224 22 C 4.554292 3.758806 2.429543 5.753140 2.986763 23 C 2.484157 2.873373 1.419443 7.448832 5.315219 24 C 3.651256 2.452937 1.446388 6.238155 3.282562 25 C 1.402045 2.378781 2.344611 8.271544 5.648245 26 C 2.446367 1.414020 2.394577 7.781763 4.634782 27 C 4.304212 5.367346 2.849018 7.175905 6.273802 28 C 6.332743 7.791281 5.281575 8.342122 8.316119 29 C 4.994783 6.471221 4.178409 8.223086 7.632731 30 C 6.309035 7.083989 4.202462 6.214138 6.350959 31 C 3.479742 5.086508 3.659307 8.943617 7.580572 32 H 9.619443 8.938813 6.134085 3.008144 5.765356 33 H 8.887562 7.755975 5.610862 1.881919 3.053119 34 H 10.913446 9.541548 7.643321 5.241630 6.906636 35 H 11.158475 9.633910 7.591511 2.216453 5.105422 36 H 0.970523 3.651244 4.049260 10.039712 7.581874 37 H 3.618104 0.969933 3.616137 8.339575 4.840839 38 H 5.051588 5.215293 2.259932 5.315426 4.469149 39 H 5.150575 3.999111 3.366021 5.968403 2.779731 40 H 4.249841 4.107901 2.809196 6.468782 4.030839 41 H 2.637209 2.683822 2.087686 7.926586 5.727430 42 H 4.419829 2.555298 2.060391 5.911350 2.663029 43 H 2.078318 3.317444 2.678561 8.178970 5.760591 44 H 2.887192 2.087383 3.308269 8.217303 4.890746 45 H 7.031331 7.540570 4.620464 5.521568 6.037640 46 H 3.225706 4.885169 4.104868 9.667450 8.041094 16 17 18 19 20 16 O 0.000000 17 O 9.484133 0.000000 18 N 8.418768 4.604911 0.000000 19 N 7.206903 4.076711 2.489372 0.000000 20 N 7.909941 2.306827 4.097708 2.381947 0.000000 21 N 9.464233 3.062960 2.255467 3.569224 3.770701 22 C 8.155427 7.649423 4.259176 3.719428 5.954204 23 C 8.485475 6.020175 1.450787 3.186459 5.247163 24 C 8.106741 7.624730 3.536283 3.859931 6.230120 25 C 9.748954 6.716633 2.520913 3.957509 5.961465 26 C 9.565643 7.994503 3.690986 4.690467 6.933826 27 C 7.939888 3.605621 1.373975 1.370134 2.739641 28 C 8.669855 1.217364 3.609910 2.860584 1.431700 29 C 8.630247 2.386759 2.218334 2.416075 2.427177 30 C 7.218011 3.470700 3.657653 1.379491 1.287565 31 C 9.317933 4.273402 1.395876 3.545856 4.501297 32 H 1.968386 7.714750 6.941912 5.423504 6.003356 33 H 5.368279 9.229462 7.349472 5.597571 7.004536 34 H 2.702497 10.627008 8.729943 8.258298 9.349221 35 H 2.978281 11.082580 9.248147 7.929400 9.141221 36 H 11.242472 6.559544 3.069892 4.982936 6.450809 37 H 9.980557 9.665704 5.134778 6.333438 8.644059 38 H 6.776556 5.083711 2.799465 1.013912 3.282769 39 H 8.657595 8.709854 5.292402 4.786772 6.971718 40 H 8.837878 7.127243 4.071150 3.459869 5.513264 41 H 8.658494 6.620737 2.072842 4.104196 6.062487 42 H 7.751571 8.461591 4.319115 4.637002 7.016449 43 H 9.860834 6.247624 2.661376 3.509657 5.374681 44 H 10.310421 8.592331 4.547503 5.289226 7.465206 45 H 6.829589 4.363478 4.541062 2.073272 2.059521 46 H 9.958618 5.194191 2.158097 4.539129 5.580161 21 22 23 24 25 21 N 0.000000 22 C 6.330730 0.000000 23 C 3.634564 3.421760 0.000000 24 C 5.772236 1.529181 2.345519 0.000000 25 C 4.393146 3.218116 1.543339 2.374801 0.000000 26 C 5.784797 2.563294 2.366331 1.546425 1.534612 27 C 2.263155 4.333151 2.554742 4.052512 3.448665 28 C 2.584170 6.456020 4.972357 6.449531 5.710169 29 C 1.383278 5.671932 3.639289 5.395241 4.442627 30 C 4.073958 4.774888 4.538088 5.150297 5.248015 31 C 1.305147 5.601325 2.528637 4.813675 3.342939 32 H 7.910931 6.814688 7.172385 6.921014 8.385066 33 H 9.042098 4.571881 6.988065 5.438978 7.490775 34 H 9.902945 8.784675 8.562107 8.297737 9.895826 35 H 10.793759 7.531895 8.915269 7.745565 9.860207 36 H 3.990119 5.063257 2.806575 4.307412 1.936003 37 H 7.225893 3.891351 3.688587 2.704892 3.232644 38 H 4.349037 2.882888 3.023752 3.109165 3.769751 39 H 7.385572 1.093788 4.332009 2.164315 3.930500 40 H 5.943975 1.092455 3.455766 2.183801 2.978233 41 H 3.958814 4.233596 1.096524 2.907193 2.168320 42 H 6.572690 2.155596 3.071190 1.094277 3.282599 43 H 4.327649 2.981011 2.153519 2.684895 1.101264 44 H 6.539851 2.650810 3.346771 2.214032 2.196654 45 H 5.156721 4.757372 5.216689 5.384270 5.860499 46 H 2.132011 6.121838 2.800634 5.136428 3.466006 26 27 28 29 30 26 C 0.000000 27 C 4.522180 0.000000 28 C 6.905737 2.469687 0.000000 29 C 5.702964 1.383679 1.466169 0.000000 30 C 6.012370 2.323344 2.374763 2.708357 0.000000 31 C 4.694500 2.193612 3.577474 2.136281 4.443251 32 H 8.375523 6.268917 6.866188 6.935562 5.300516 33 H 6.912345 6.814404 8.115468 7.964887 5.805111 34 H 9.584503 8.661322 9.793479 9.400171 8.640755 35 H 9.256075 8.880832 10.078340 9.891886 8.137314 36 H 3.264711 4.064886 5.813866 4.516388 6.091899 37 H 1.953090 6.132488 8.583588 7.303970 7.688221 38 H 4.176189 2.089278 3.868081 3.332700 2.102100 39 H 2.941475 5.422687 7.521863 6.754458 5.775063 40 H 2.732014 4.026909 5.978536 5.259494 4.428244 41 H 2.748671 3.344987 5.652499 4.249588 5.428356 42 H 2.192805 4.877391 7.278688 6.225804 5.895502 43 H 2.152894 3.179873 5.237681 4.143788 4.670517 44 H 1.099666 5.243586 7.514747 6.399381 6.525336 45 H 6.410644 3.282848 3.367815 3.796705 1.089907 46 H 4.770110 3.222168 4.606028 3.193867 5.507823 31 32 33 34 35 31 C 0.000000 32 H 7.877107 0.000000 33 H 8.690567 4.403632 0.000000 34 H 9.506546 4.141846 6.909936 0.000000 35 H 10.417361 3.734230 3.882158 4.121253 0.000000 36 H 3.053114 9.820929 9.302027 11.329475 11.636816 37 H 6.003711 9.128957 7.644845 9.520956 9.437417 38 H 4.071423 5.076360 4.753512 7.772755 7.189615 39 H 6.610651 7.447517 4.616753 9.234511 7.661489 40 H 5.327422 7.337758 5.200764 9.616088 8.376998 41 H 2.711602 7.532514 7.639823 8.396268 9.176536 42 H 5.564927 6.800607 5.257778 7.710587 7.182193 43 H 3.537425 8.346171 7.242127 10.296743 9.944037 44 H 5.524331 9.085552 7.130128 10.442667 9.768990 45 H 5.455846 4.876996 5.032617 8.509017 7.537901 46 H 1.082575 8.645710 9.439366 9.880832 11.028688 36 37 38 39 40 36 H 0.000000 37 H 4.577967 0.000000 38 H 5.142210 5.716610 0.000000 39 H 5.752005 3.886600 3.929957 0.000000 40 H 4.601844 4.404367 2.843232 1.780956 0.000000 41 H 3.060431 3.504969 3.942462 5.037664 4.415638 42 H 5.167767 2.470492 3.797617 2.420563 3.071368 43 H 2.231455 4.062783 3.409174 3.745595 2.389932 44 H 3.656520 2.319830 4.761404 2.705355 2.643571 45 H 6.900581 8.040547 2.364272 5.650326 4.483153 46 H 2.831525 5.823680 4.952225 7.058463 5.907568 41 42 43 44 45 41 H 0.000000 42 H 3.331298 0.000000 43 H 3.052308 3.744378 0.000000 44 H 3.811986 2.808326 2.434013 0.000000 45 H 6.133568 6.042659 5.240829 6.835602 0.000000 46 H 2.603400 5.801808 3.907463 5.620483 6.501808 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.955571 0.375316 -0.458306 2 15 0 1.193931 -1.710464 -1.441488 3 15 0 5.013940 0.785606 1.346652 4 8 0 1.549791 -0.377839 -0.484741 5 8 0 3.553586 0.071801 1.025567 6 8 0 -0.349215 -1.395008 -1.732344 7 8 0 2.531713 1.900230 -0.446685 8 8 0 1.877904 -1.354912 -2.830691 9 8 0 6.062762 -0.137785 0.595775 10 8 0 5.307698 0.410149 2.859770 11 8 0 -5.109910 -2.160911 1.176564 12 8 0 -2.977094 -3.734218 1.699213 13 8 0 -1.695846 -1.123788 0.643414 14 8 0 3.912544 -0.097750 -1.505913 15 8 0 1.481493 -2.995789 -0.783164 16 8 0 4.914314 2.228424 1.000774 17 8 0 -4.094801 4.727196 -0.593204 18 7 0 -3.324161 0.496243 1.053113 19 7 0 -1.971715 1.259834 -0.892341 20 7 0 -2.445072 3.479683 -1.614750 21 7 0 -4.543495 2.375266 1.316985 22 6 0 -1.370628 -2.373356 -1.414618 23 6 0 -2.970204 -0.899903 1.227112 24 6 0 -1.637174 -2.458311 0.088756 25 6 0 -3.905702 -1.895635 0.509298 26 6 0 -2.991693 -3.125345 0.423081 27 6 0 -2.926865 1.383500 0.082166 28 6 0 -3.474051 3.681027 -0.639853 29 6 0 -3.677779 2.533545 0.249772 30 6 0 -1.785286 2.376015 -1.681251 31 6 0 -4.311672 1.173571 1.770412 32 1 0 3.251450 2.439383 -0.031178 33 1 0 2.803227 -1.028532 -2.707861 34 1 0 5.042620 1.124771 3.464304 35 1 0 5.785524 -0.286439 -0.335868 36 1 0 -5.717973 -1.425017 1.001540 37 1 0 -2.409491 -4.519774 1.660487 38 1 0 -1.340443 0.466969 -0.921984 39 1 0 -1.080227 -3.354599 -1.800883 40 1 0 -2.247483 -2.019116 -1.961517 41 1 0 -2.964331 -1.118889 2.301531 42 1 0 -0.808872 -2.982246 0.575426 43 1 0 -4.080165 -1.519872 -0.511067 44 1 0 -3.319326 -3.826832 -0.357840 45 1 0 -0.995034 2.260734 -2.422945 46 1 0 -4.793181 0.706368 2.620024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1676427 0.0739715 0.0623192 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4154.0172531574 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50658631 A.U. after 12 cycles Convg = 0.9151D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001844870 RMS 0.000280249 Step number 63 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.60D-01 RLast= 1.46D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.02716 0.00228 0.00293 0.00426 0.00586 Eigenvalues --- 0.00661 0.00957 0.01013 0.01157 0.01278 Eigenvalues --- 0.01438 0.01547 0.01878 0.02141 0.02266 Eigenvalues --- 0.02329 0.02435 0.02513 0.02751 0.02862 Eigenvalues --- 0.02959 0.03261 0.03629 0.03709 0.04320 Eigenvalues --- 0.04359 0.04706 0.04978 0.05357 0.05410 Eigenvalues --- 0.05539 0.05624 0.05666 0.05894 0.05970 Eigenvalues --- 0.06129 0.07004 0.07417 0.07637 0.08117 Eigenvalues --- 0.08855 0.09756 0.12000 0.12390 0.13069 Eigenvalues --- 0.13652 0.13929 0.14443 0.14957 0.15226 Eigenvalues --- 0.15532 0.15550 0.15796 0.15961 0.16009 Eigenvalues --- 0.16056 0.16074 0.16175 0.16350 0.16591 Eigenvalues --- 0.16631 0.17184 0.17362 0.17806 0.18579 Eigenvalues --- 0.19850 0.20338 0.20747 0.21606 0.22321 Eigenvalues --- 0.22603 0.23035 0.23819 0.24339 0.24877 Eigenvalues --- 0.24956 0.25008 0.25066 0.25473 0.25797 Eigenvalues --- 0.26467 0.27305 0.27638 0.29149 0.30207 Eigenvalues --- 0.32244 0.33920 0.34079 0.34219 0.34274 Eigenvalues --- 0.34303 0.34403 0.36428 0.37823 0.38897 Eigenvalues --- 0.40135 0.40298 0.41661 0.42446 0.44210 Eigenvalues --- 0.45571 0.46342 0.49525 0.50630 0.51104 Eigenvalues --- 0.51472 0.51517 0.54763 0.54905 0.55165 Eigenvalues --- 0.56701 0.57995 0.58878 0.61299 0.63547 Eigenvalues --- 0.66498 0.68866 0.74954 0.75813 0.77304 Eigenvalues --- 0.79510 0.81610 0.91774 0.94248 0.95063 Eigenvalues --- 0.95461 0.97424 0.99183 1.00054 1.00292 Eigenvalues --- 1.02271 1.258431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.027158 Eigenvector: 1 R1 -0.00502 R2 0.04243 R3 -0.02639 R4 -0.00552 R5 -0.03979 R6 -0.00828 R7 0.00968 R8 0.00266 R9 -0.01999 R10 0.00521 R11 -0.00124 R12 0.00687 R13 0.03477 R14 0.03237 R15 -0.00874 R16 -0.00191 R17 -0.00027 R18 -0.01012 R19 0.00298 R20 -0.01020 R21 -0.00002 R22 -0.00754 R23 0.02060 R24 -0.00075 R25 0.01877 R26 -0.00649 R27 0.00276 R28 -0.00330 R29 0.01288 R30 0.00180 R31 -0.00938 R32 -0.00491 R33 -0.00295 R34 0.00013 R35 0.00005 R36 -0.00233 R37 0.00034 R38 0.00379 R39 -0.00134 R40 -0.01214 R41 -0.00184 R42 -0.00964 R43 0.01000 R44 0.00099 R45 0.00261 R46 -0.00315 R47 0.00061 R48 -0.00154 A1 -0.04896 A2 0.05071 A3 0.01761 A4 -0.01756 A5 -0.03195 A6 0.02274 A7 0.04867 A8 0.00905 A9 -0.02572 A10 0.00010 A11 -0.02162 A12 0.00190 A13 0.00119 A14 0.00610 A15 0.00546 A16 0.02452 A17 -0.03659 A18 0.00379 A19 0.11503 A20 -0.03317 A21 -0.01613 A22 0.01368 A23 0.00653 A24 0.00694 A25 0.01088 A26 0.00377 A27 0.00099 A28 0.00039 A29 -0.00554 A30 0.00005 A31 0.00062 A32 -0.00786 A33 0.00216 A34 0.01349 A35 0.00994 A36 -0.00071 A37 -0.01112 A38 -0.01432 A39 -0.00066 A40 0.00864 A41 0.01480 A42 0.00192 A43 0.01916 A44 0.01045 A45 -0.00637 A46 -0.03847 A47 -0.00872 A48 0.02426 A49 -0.01571 A50 -0.00346 A51 0.01131 A52 0.05724 A53 -0.03389 A54 -0.01631 A55 0.01778 A56 0.00245 A57 0.00226 A58 0.00764 A59 -0.01208 A60 -0.02013 A61 -0.00719 A62 0.01664 A63 0.00477 A64 0.00352 A65 -0.00379 A66 -0.01361 A67 -0.00750 A68 0.00003 A69 0.00783 A70 0.00118 A71 0.00155 A72 -0.00273 A73 0.00071 A74 0.00200 A75 -0.00226 A76 -0.00337 A77 -0.00551 A78 0.00899 A79 -0.00065 A80 -0.00233 A81 0.00280 D1 -0.20032 D2 -0.18307 D3 -0.26201 D4 0.13056 D5 0.16139 D6 0.15623 D7 -0.22643 D8 -0.18618 D9 -0.14440 D10 0.30852 D11 0.32448 D12 0.31609 D13 0.03590 D14 0.01334 D15 0.02692 D16 0.06129 D17 0.11552 D18 0.08696 D19 0.01784 D20 -0.01108 D21 -0.02224 D22 -0.03774 D23 -0.02297 D24 -0.02267 D25 0.00866 D26 -0.00239 D27 0.02246 D28 0.07043 D29 0.07731 D30 0.08194 D31 -0.07908 D32 -0.05558 D33 -0.07848 D34 -0.01182 D35 -0.02149 D36 -0.01883 D37 0.09070 D38 0.06138 D39 0.09307 D40 0.00138 D41 -0.05645 D42 -0.04138 D43 0.04320 D44 0.04041 D45 0.04159 D46 -0.00261 D47 -0.00540 D48 -0.00421 D49 -0.00795 D50 -0.03329 D51 0.03057 D52 0.00523 D53 0.03502 D54 0.04712 D55 -0.00198 D56 0.01012 D57 -0.07923 D58 -0.05056 D59 -0.03056 D60 -0.00189 D61 0.05062 D62 0.03187 D63 0.00301 D64 -0.01574 D65 0.01119 D66 -0.00533 D67 -0.02290 D68 -0.00316 D69 0.00550 D70 -0.05785 D71 -0.00212 D72 -0.01510 D73 0.14059 D74 0.16158 D75 0.15579 D76 0.12067 D77 0.14165 D78 0.13586 D79 0.13901 D80 0.15999 D81 0.15420 D82 -0.02161 D83 -0.03846 D84 -0.01540 D85 -0.01224 D86 -0.02909 D87 -0.00602 D88 -0.03192 D89 -0.04878 D90 -0.02571 D91 0.01148 D92 0.02958 D93 0.01394 D94 -0.00009 D95 0.01801 D96 0.00237 D97 0.01446 D98 0.03257 D99 0.01693 D100 -0.02291 D101 -0.02277 D102 -0.01422 D103 0.00418 D104 0.00432 D105 0.01287 D106 -0.01273 D107 -0.01260 D108 -0.00404 D109 -0.00683 D110 0.04917 D111 -0.02963 D112 0.02637 D113 0.05468 D114 -0.01425 D115 0.07205 D116 0.00313 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.69303 0.30697 Cosine: 1.000 > 0.500 Length: 1.001 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02611531 RMS(Int)= 0.00009485 Iteration 2 RMS(Cart)= 0.00020669 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01419 -0.00044 0.00051 -0.00150 -0.00098 3.01321 R2 3.07719 -0.00046 -0.00044 0.00164 0.00120 3.07840 R3 2.99100 -0.00006 -0.00006 -0.00041 -0.00047 2.99052 R4 2.82643 0.00017 -0.00001 -0.00010 -0.00011 2.82633 R5 3.17220 -0.00184 -0.00130 -0.00163 -0.00293 3.16927 R6 3.02675 0.00041 -0.00002 -0.00026 -0.00028 3.02648 R7 3.00230 -0.00021 0.00045 0.00025 0.00069 3.00299 R8 2.78255 0.00015 -0.00006 0.00035 0.00029 2.78284 R9 3.13105 0.00043 0.00064 -0.00051 0.00013 3.13118 R10 2.99776 0.00035 0.00051 -0.00068 -0.00016 2.99760 R11 2.99793 0.00094 0.00029 0.00039 0.00068 2.99861 R12 2.81009 -0.00066 -0.00028 0.00032 0.00003 2.81013 R13 2.73939 0.00026 -0.00075 0.00328 0.00253 2.74192 R14 1.87202 0.00000 -0.00009 0.00106 0.00097 1.87300 R15 1.86866 0.00075 0.00010 0.00006 0.00016 1.86882 R16 1.85820 -0.00115 -0.00031 -0.00015 -0.00046 1.85775 R17 1.83840 -0.00005 0.00002 -0.00002 -0.00000 1.83840 R18 2.64948 -0.00011 0.00017 -0.00072 -0.00056 2.64892 R19 1.83402 -0.00008 -0.00008 0.00005 -0.00003 1.83400 R20 2.67211 -0.00025 -0.00014 -0.00051 -0.00065 2.67146 R21 1.83291 -0.00006 -0.00001 -0.00006 -0.00007 1.83284 R22 2.68236 -0.00006 -0.00009 -0.00079 -0.00088 2.68148 R23 2.73328 0.00001 -0.00028 0.00036 0.00008 2.73336 R24 2.30048 0.00005 0.00007 -0.00010 -0.00004 2.30045 R25 2.74159 -0.00015 -0.00008 0.00053 0.00045 2.74204 R26 2.59644 0.00026 0.00003 0.00005 0.00008 2.59652 R27 2.63782 0.00015 0.00012 -0.00001 0.00011 2.63793 R28 2.58918 0.00023 -0.00009 0.00018 0.00009 2.58927 R29 2.60686 0.00044 0.00013 0.00027 0.00040 2.60727 R30 1.91602 0.00019 -0.00005 0.00034 0.00029 1.91630 R31 2.70552 -0.00013 -0.00011 -0.00005 -0.00016 2.70536 R32 2.43315 -0.00023 -0.00002 -0.00021 -0.00023 2.43291 R33 2.61402 0.00005 0.00006 -0.00009 -0.00003 2.61398 R34 2.46637 -0.00022 -0.00008 -0.00002 -0.00010 2.46627 R35 2.88973 0.00023 0.00052 -0.00038 0.00014 2.88988 R36 2.06696 -0.00001 0.00012 -0.00035 -0.00023 2.06673 R37 2.06444 0.00000 0.00003 -0.00016 -0.00013 2.06431 R38 2.91649 -0.00004 -0.00011 0.00051 0.00041 2.91689 R39 2.07213 -0.00003 0.00005 -0.00012 -0.00008 2.07205 R40 2.92232 0.00021 0.00032 -0.00086 -0.00054 2.92178 R41 2.06788 -0.00000 -0.00008 0.00000 -0.00007 2.06781 R42 2.90000 -0.00007 0.00029 -0.00054 -0.00026 2.89974 R43 2.08109 -0.00013 -0.00019 0.00043 0.00023 2.08132 R44 2.07807 0.00000 0.00005 0.00009 0.00014 2.07821 R45 2.61477 0.00015 0.00010 0.00004 0.00013 2.61491 R46 2.77066 -0.00006 -0.00005 -0.00008 -0.00013 2.77053 R47 2.05963 0.00009 -0.00000 0.00021 0.00020 2.05983 R48 2.04577 0.00003 0.00002 -0.00007 -0.00005 2.04572 A1 1.82426 0.00013 -0.00030 -0.00009 -0.00039 1.82387 A2 1.79161 0.00032 -0.00045 0.00115 0.00070 1.79231 A3 1.98553 -0.00020 0.00016 0.00056 0.00072 1.98625 A4 1.84547 -0.00017 0.00045 -0.00123 -0.00078 1.84469 A5 1.92233 0.00007 0.00024 -0.00171 -0.00147 1.92086 A6 2.07283 -0.00012 -0.00015 0.00123 0.00108 2.07392 A7 1.72277 0.00079 -0.00088 0.00120 0.00032 1.72309 A8 1.80230 -0.00029 0.00011 0.00005 0.00016 1.80245 A9 1.97877 -0.00035 0.00041 -0.00007 0.00034 1.97911 A10 1.78433 -0.00021 -0.00063 0.00185 0.00123 1.78555 A11 2.02780 -0.00005 0.00093 -0.00140 -0.00048 2.02733 A12 2.09695 0.00022 -0.00019 -0.00103 -0.00122 2.09573 A13 1.81341 -0.00025 -0.00063 0.00092 0.00029 1.81370 A14 1.81943 -0.00026 -0.00103 -0.00099 -0.00203 1.81740 A15 1.89007 -0.00002 0.00079 -0.00034 0.00045 1.89052 A16 1.76326 0.00041 0.00137 0.00139 0.00275 1.76601 A17 2.09321 -0.00030 -0.00040 -0.00251 -0.00291 2.09030 A18 2.05317 0.00035 -0.00029 0.00164 0.00135 2.05451 A19 2.17868 -0.00089 -0.00032 0.00318 0.00286 2.18154 A20 2.00422 -0.00180 -0.00067 -0.00256 -0.00323 2.00099 A21 2.10149 -0.00026 0.00194 -0.00303 -0.00109 2.10040 A22 1.91015 0.00015 0.00088 -0.00122 -0.00034 1.90981 A23 1.94776 -0.00026 -0.00044 0.00019 -0.00025 1.94751 A24 1.92842 -0.00000 0.00013 0.00108 0.00121 1.92963 A25 1.94807 0.00022 -0.00027 0.00092 0.00065 1.94872 A26 1.88476 0.00002 0.00002 0.00023 0.00024 1.88500 A27 1.89521 -0.00015 -0.00007 -0.00009 -0.00016 1.89505 A28 1.91733 0.00001 0.00012 0.00037 0.00048 1.91781 A29 2.25964 0.00039 0.00067 -0.00089 -0.00022 2.25942 A30 2.18699 -0.00039 -0.00055 0.00025 -0.00030 2.18668 A31 1.82798 -0.00002 -0.00002 0.00003 0.00001 1.82799 A32 2.01300 -0.00009 0.00006 -0.00007 -0.00002 2.01298 A33 2.12399 0.00044 0.00064 0.00063 0.00126 2.12526 A34 2.13159 -0.00036 -0.00042 -0.00021 -0.00063 2.13097 A35 2.12234 0.00006 -0.00001 0.00018 0.00016 2.12251 A36 1.83612 0.00004 -0.00001 0.00002 0.00001 1.83614 A37 1.95605 0.00045 0.00173 -0.00401 -0.00227 1.95377 A38 1.91876 -0.00040 -0.00013 0.00062 0.00049 1.91925 A39 1.81006 0.00004 -0.00022 -0.00014 -0.00036 1.80970 A40 1.92157 -0.00001 -0.00015 0.00067 0.00053 1.92210 A41 1.95010 -0.00010 -0.00069 0.00212 0.00143 1.95153 A42 1.90414 0.00001 -0.00061 0.00078 0.00018 1.90432 A43 1.89812 0.00021 0.00018 -0.00012 0.00007 1.89818 A44 1.82469 0.00013 0.00018 0.00109 0.00127 1.82596 A45 1.94617 -0.00007 0.00019 0.00014 0.00033 1.94650 A46 2.00117 -0.00030 0.00051 -0.00229 -0.00178 1.99939 A47 1.88705 0.00002 -0.00042 0.00029 -0.00014 1.88691 A48 1.90723 0.00001 -0.00060 0.00090 0.00030 1.90753 A49 1.91009 0.00022 0.00078 -0.00151 -0.00074 1.90935 A50 1.85412 -0.00009 0.00003 0.00023 0.00026 1.85437 A51 1.87750 0.00007 -0.00032 0.00103 0.00072 1.87822 A52 1.97054 -0.00011 -0.00156 0.00401 0.00246 1.97300 A53 1.90911 -0.00000 0.00070 -0.00282 -0.00212 1.90699 A54 1.93942 -0.00008 0.00041 -0.00097 -0.00056 1.93886 A55 2.00572 -0.00002 -0.00061 0.00049 -0.00012 2.00560 A56 1.96782 0.00006 -0.00002 0.00035 0.00033 1.96816 A57 1.94922 -0.00001 -0.00007 0.00010 0.00003 1.94925 A58 1.75392 -0.00004 0.00001 0.00096 0.00097 1.75489 A59 1.88265 -0.00002 0.00033 -0.00076 -0.00043 1.88222 A60 1.89201 0.00002 0.00043 -0.00121 -0.00078 1.89123 A61 1.95174 -0.00009 0.00038 -0.00059 -0.00021 1.95154 A62 1.87600 -0.00004 -0.00006 0.00085 0.00079 1.87679 A63 1.94904 -0.00001 -0.00004 0.00021 0.00017 1.94921 A64 1.76012 0.00009 0.00004 0.00029 0.00033 1.76045 A65 1.96340 0.00002 -0.00028 0.00002 -0.00025 1.96314 A66 1.95370 0.00003 -0.00003 -0.00077 -0.00080 1.95290 A67 2.27301 0.00032 0.00015 0.00008 0.00023 2.27325 A68 1.86941 -0.00014 -0.00003 -0.00008 -0.00010 1.86931 A69 2.14064 -0.00017 -0.00015 0.00003 -0.00012 2.14052 A70 2.10997 -0.00003 0.00003 -0.00011 -0.00008 2.10989 A71 2.18765 0.00002 -0.00003 0.00015 0.00012 2.18777 A72 1.98556 0.00001 0.00001 -0.00004 -0.00003 1.98553 A73 1.91558 0.00006 0.00001 0.00005 0.00006 1.91564 A74 2.27135 -0.00020 -0.00012 -0.00008 -0.00019 2.27116 A75 2.09622 0.00014 0.00009 0.00006 0.00015 2.09637 A76 2.20778 0.00004 -0.00002 -0.00001 -0.00003 2.20775 A77 1.98404 -0.00000 -0.00004 -0.00022 -0.00026 1.98378 A78 2.09134 -0.00004 0.00006 0.00023 0.00030 2.09164 A79 1.97567 0.00006 0.00004 -0.00003 0.00002 1.97569 A80 2.10428 -0.00003 -0.00016 0.00012 -0.00004 2.10424 A81 2.20310 -0.00003 0.00012 -0.00010 0.00002 2.20313 D1 -1.96614 0.00033 -0.00982 0.01662 0.00681 -1.95934 D2 2.39368 0.00035 -0.01004 0.01758 0.00753 2.40121 D3 0.13137 0.00039 -0.00962 0.01477 0.00515 0.13652 D4 -3.11103 -0.00005 0.00180 -0.00633 -0.00453 -3.11556 D5 -1.22707 0.00029 0.00136 -0.00555 -0.00419 -1.23127 D6 1.03286 0.00007 0.00165 -0.00601 -0.00436 1.02850 D7 2.69886 0.00033 0.00235 -0.00046 0.00189 2.70074 D8 0.79147 0.00012 0.00269 -0.00037 0.00232 0.79379 D9 -1.37709 0.00026 0.00208 0.00210 0.00418 -1.37291 D10 -2.54818 0.00022 0.00430 -0.00343 0.00086 -2.54732 D11 -0.71813 0.00015 0.00341 -0.00113 0.00228 -0.71585 D12 1.57882 -0.00004 0.00355 -0.00248 0.00107 1.57989 D13 -2.17398 0.00002 -0.00886 -0.00928 -0.01814 -2.19212 D14 2.26427 0.00017 -0.00860 -0.01006 -0.01866 2.24561 D15 -0.05330 0.00010 -0.00850 -0.00923 -0.01773 -0.07103 D16 0.82265 -0.00025 0.00683 -0.00466 0.00217 0.82482 D17 2.60529 0.00044 0.00575 -0.00283 0.00291 2.60820 D18 -1.40205 0.00033 0.00630 -0.00384 0.00246 -1.39959 D19 -1.36395 0.00062 -0.00045 0.01102 0.01057 -1.35338 D20 3.07906 0.00034 -0.00138 0.00954 0.00816 3.08722 D21 0.87968 0.00009 -0.00086 0.00837 0.00751 0.88719 D22 0.87719 -0.00021 -0.00664 0.00404 -0.00260 0.87459 D23 2.75950 -0.00043 -0.00748 0.00369 -0.00380 2.75570 D24 -1.23533 0.00021 -0.00691 0.00533 -0.00158 -1.23691 D25 -1.68879 -0.00037 -0.01519 -0.01109 -0.02628 -1.71507 D26 2.71681 -0.00016 -0.01467 -0.01224 -0.02691 2.68990 D27 0.40386 -0.00039 -0.01513 -0.01130 -0.02643 0.37743 D28 1.30268 0.00013 -0.00337 0.01277 0.00940 1.31208 D29 -0.84037 0.00012 -0.00429 0.01424 0.00995 -0.83042 D30 -2.87430 0.00027 -0.00342 0.01313 0.00971 -2.86459 D31 1.38932 0.00006 0.00488 -0.00007 0.00482 1.39414 D32 -2.89784 0.00004 0.00448 0.00174 0.00622 -2.89162 D33 -0.76239 0.00011 0.00497 0.00049 0.00547 -0.75693 D34 -1.23448 0.00003 0.00263 -0.00064 0.00199 -1.23249 D35 3.13235 -0.00001 0.00243 -0.00116 0.00127 3.13362 D36 0.98313 -0.00001 0.00253 -0.00091 0.00162 0.98475 D37 -2.55679 0.00023 -0.00080 0.00817 0.00737 -2.54941 D38 -0.41162 0.00007 0.00000 0.00603 0.00603 -0.40559 D39 1.64715 0.00012 -0.00051 0.00781 0.00730 1.65445 D40 2.08854 -0.00007 -0.00119 -0.00062 -0.00182 2.08673 D41 -0.04393 -0.00001 0.00022 -0.00473 -0.00451 -0.04844 D42 -2.12209 0.00009 -0.00011 -0.00424 -0.00435 -2.12644 D43 0.46705 0.00027 -0.00169 0.00312 0.00143 0.46848 D44 -1.56799 0.00014 -0.00235 0.00322 0.00087 -1.56712 D45 2.58293 0.00032 -0.00160 0.00339 0.00179 2.58472 D46 -2.83696 0.00010 -0.00074 -0.00259 -0.00334 -2.84029 D47 1.41119 -0.00003 -0.00140 -0.00249 -0.00389 1.40730 D48 -0.72108 0.00015 -0.00065 -0.00232 -0.00297 -0.72405 D49 -0.15576 -0.00015 -0.00046 -0.00331 -0.00377 -0.15953 D50 3.00274 -0.00018 0.00110 -0.00566 -0.00456 2.99818 D51 3.12271 0.00003 -0.00121 0.00147 0.00026 3.12297 D52 -0.00197 -0.00000 0.00035 -0.00088 -0.00053 -0.00250 D53 -3.00787 0.00007 -0.00109 0.00515 0.00407 -3.00380 D54 0.14974 0.00009 -0.00111 0.00503 0.00391 0.15366 D55 0.00429 -0.00002 -0.00026 0.00052 0.00026 0.00455 D56 -3.12129 -0.00000 -0.00029 0.00039 0.00011 -3.12118 D57 -3.09735 -0.00009 0.00223 -0.00768 -0.00545 -3.10281 D58 0.02505 -0.00005 0.00046 -0.00501 -0.00455 0.02049 D59 -0.13487 -0.00016 0.00388 -0.00561 -0.00172 -0.13660 D60 2.98753 -0.00012 0.00211 -0.00294 -0.00082 2.98670 D61 -0.04439 0.00006 -0.00035 0.00358 0.00323 -0.04116 D62 3.10469 0.00008 -0.00089 0.00388 0.00299 3.10767 D63 -3.00601 0.00004 -0.00213 0.00140 -0.00073 -3.00674 D64 0.14307 0.00006 -0.00267 0.00170 -0.00097 0.14210 D65 -3.13459 -0.00002 0.00025 -0.00049 -0.00024 -3.13483 D66 0.00763 -0.00005 0.00077 -0.00324 -0.00248 0.00515 D67 0.02788 -0.00000 -0.00030 0.00064 0.00035 0.02823 D68 -3.12161 -0.00003 0.00028 0.00032 0.00060 -3.12101 D69 0.00324 -0.00004 0.00018 -0.00065 -0.00047 0.00277 D70 -3.12990 -0.00005 0.00134 -0.00474 -0.00341 -3.13331 D71 -0.00466 0.00004 0.00005 0.00007 0.00012 -0.00454 D72 3.11983 0.00002 0.00008 0.00021 0.00029 3.12012 D73 0.75713 0.00037 -0.00496 0.01028 0.00532 0.76245 D74 2.81827 0.00033 -0.00539 0.01207 0.00669 2.82496 D75 -1.29571 0.00016 -0.00544 0.01155 0.00611 -1.28960 D76 2.89859 0.00016 -0.00403 0.00878 0.00475 2.90334 D77 -1.32346 0.00013 -0.00445 0.01057 0.00611 -1.31734 D78 0.84575 -0.00005 -0.00451 0.01005 0.00554 0.85129 D79 -1.26585 0.00010 -0.00536 0.01166 0.00631 -1.25955 D80 0.79529 0.00006 -0.00578 0.01345 0.00767 0.80296 D81 2.96449 -0.00011 -0.00584 0.01293 0.00710 2.97159 D82 2.81397 -0.00007 -0.00063 -0.00344 -0.00407 2.80991 D83 0.69672 -0.00011 -0.00031 -0.00473 -0.00505 0.69167 D84 -1.28239 -0.00011 -0.00090 -0.00355 -0.00445 -1.28684 D85 -1.39250 0.00012 -0.00000 -0.00412 -0.00412 -1.39662 D86 2.77343 0.00008 0.00031 -0.00541 -0.00510 2.76834 D87 0.79433 0.00008 -0.00027 -0.00423 -0.00451 0.78982 D88 0.72878 -0.00006 -0.00066 -0.00465 -0.00530 0.72348 D89 -1.38847 -0.00010 -0.00034 -0.00594 -0.00628 -1.39476 D90 2.91560 -0.00010 -0.00093 -0.00477 -0.00569 2.90991 D91 -1.51208 -0.00002 -0.00054 0.00065 0.00012 -1.51196 D92 0.47715 -0.00005 -0.00044 0.00155 0.00112 0.47827 D93 2.56128 0.00004 -0.00057 0.00083 0.00026 2.56154 D94 2.67750 -0.00017 -0.00061 0.00004 -0.00057 2.67693 D95 -1.61645 -0.00020 -0.00051 0.00094 0.00043 -1.61602 D96 0.46768 -0.00010 -0.00064 0.00022 -0.00042 0.46725 D97 0.52500 -0.00003 -0.00068 0.00151 0.00083 0.52583 D98 2.51423 -0.00006 -0.00058 0.00241 0.00183 2.51606 D99 -1.68483 0.00004 -0.00072 0.00169 0.00097 -1.68385 D100 -0.79126 0.00006 0.00164 0.00039 0.00203 -0.78923 D101 -2.83699 0.00014 0.00122 0.00059 0.00181 -2.83518 D102 1.35510 0.00005 0.00153 0.00074 0.00227 1.35737 D103 1.35271 0.00004 0.00091 0.00173 0.00265 1.35535 D104 -0.69302 0.00012 0.00049 0.00194 0.00243 -0.69059 D105 -2.78412 0.00003 0.00080 0.00209 0.00289 -2.78123 D106 -2.95853 0.00001 0.00143 0.00090 0.00233 -2.95620 D107 1.27893 0.00009 0.00100 0.00110 0.00211 1.28104 D108 -0.81217 -0.00000 0.00132 0.00125 0.00257 -0.80960 D109 -0.00069 0.00002 -0.00034 0.00098 0.00064 -0.00005 D110 3.13343 0.00003 -0.00136 0.00460 0.00323 3.13666 D111 -3.12695 -0.00001 0.00107 -0.00115 -0.00009 -3.12704 D112 0.00717 -0.00000 0.00005 0.00246 0.00251 0.00968 D113 -0.03227 0.00004 -0.00135 0.00327 0.00192 -0.03035 D114 3.11852 0.00002 -0.00010 -0.00118 -0.00128 3.11724 D115 3.10866 0.00006 -0.00190 0.00617 0.00427 3.11293 D116 -0.02374 0.00005 -0.00064 0.00172 0.00108 -0.02266 Item Value Threshold Converged? Maximum Force 0.001845 0.002500 YES RMS Force 0.000280 0.001667 YES Maximum Displacement 0.132367 0.010000 NO RMS Displacement 0.026060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.902128 0.000000 3 P 2.765961 5.342282 0.000000 4 O 1.594521 1.677104 4.085781 0.000000 5 O 1.629018 3.847483 1.656948 2.548908 0.000000 6 O 3.958941 1.601543 6.554088 2.488490 4.997054 7 O 1.582517 3.979447 3.257728 2.481061 2.559813 8 O 3.128865 1.589115 5.637884 2.561589 4.436353 9 O 3.311498 5.495201 1.586259 4.638286 2.554609 10 O 4.065509 6.309707 1.586797 5.090939 2.558724 11 O 8.641863 6.847176 10.585962 7.118689 8.983926 12 O 7.551022 5.598222 9.212995 6.060495 7.611737 13 O 5.040746 3.621511 7.049039 3.544910 5.432833 14 O 1.495628 3.165486 3.175470 2.589296 2.561597 15 O 3.695093 1.472615 5.589853 2.634876 4.115218 16 O 3.066846 5.943285 1.487054 4.508658 2.550623 17 O 8.340958 8.386327 10.198122 7.647854 9.167895 18 N 6.502214 5.623442 8.407331 5.218908 6.942700 19 N 5.063203 4.384993 7.399390 3.934997 6.011496 20 N 6.385288 6.352160 8.536035 5.700234 7.446086 21 N 8.012508 7.576023 9.766905 6.962192 8.488453 22 C 5.220663 2.649170 7.646193 3.665429 6.023154 23 C 6.326601 5.021121 8.208250 4.891869 6.641440 24 C 5.442109 3.307052 7.527303 3.866573 5.870866 25 C 7.321486 5.470811 9.389314 5.776603 7.766348 26 C 6.976252 4.797209 8.981582 5.403639 7.332098 27 C 6.036483 5.383963 8.123318 4.878011 6.731578 28 C 7.283874 7.187849 9.263283 6.496076 8.138121 29 C 7.060978 6.689924 9.006286 6.064553 7.739717 30 C 5.332978 5.073260 7.668382 4.518225 6.463889 31 C 7.690168 7.007331 9.414090 6.505185 8.036922 32 H 2.128373 4.843874 2.781268 3.322988 2.610180 33 H 2.658976 2.158592 4.953689 2.634128 3.960148 34 H 4.517078 6.858938 2.145594 5.499150 3.056285 35 H 2.896824 4.919645 2.139611 4.227516 2.638965 36 H 9.014270 7.345835 11.011633 7.523443 9.434775 37 H 7.575478 5.515794 9.144606 6.127624 7.566082 38 H 4.351872 3.390155 6.789308 3.068430 5.314395 39 H 5.658001 2.825830 8.010843 4.187809 6.420963 40 H 5.926093 3.493124 8.463735 4.399047 6.859284 41 H 6.736966 5.636227 8.309881 5.386810 6.793464 42 H 5.161199 3.111482 6.993525 3.681112 5.359067 43 H 7.317711 5.369637 9.601379 5.773963 7.982957 44 H 7.566168 5.100372 9.691966 5.982760 8.038190 45 H 4.836611 4.648788 7.293276 4.171899 6.155347 46 H 8.390465 7.638830 9.960820 7.180246 8.580998 6 7 8 9 10 6 O 0.000000 7 O 4.563334 0.000000 8 O 2.484951 4.095945 0.000000 9 O 6.925041 4.199188 5.523579 0.000000 10 O 7.502965 4.569156 6.863269 2.451662 0.000000 11 O 5.636560 8.842165 8.100113 11.398640 10.909236 12 O 4.913447 8.188573 7.047939 9.810553 9.365815 13 O 2.743898 5.342138 5.000364 7.851710 7.545719 14 O 4.461638 2.650222 2.735526 2.988407 4.602151 15 O 2.610158 5.019794 2.653198 5.565909 6.272814 16 O 6.951020 2.808542 6.063810 2.658882 2.631365 17 O 7.258960 7.275636 8.830786 11.391594 11.007076 18 N 4.489903 6.253634 6.763643 9.466628 8.888456 19 N 3.215679 4.618706 5.055910 8.323905 8.287647 20 N 5.298619 5.416802 6.616194 9.557590 9.542617 21 N 6.406425 7.367643 8.521287 10.986926 10.256212 22 C 1.450959 5.876763 3.681558 8.015456 8.411176 23 C 3.984037 6.434598 6.348410 9.125315 8.593222 24 C 2.470270 6.073917 4.700318 8.072261 8.032021 25 C 4.238917 7.569625 6.706171 10.149520 9.827796 26 C 3.826153 7.541218 6.115318 9.551280 9.372033 27 C 4.196398 5.561547 6.265017 9.177820 8.814178 28 C 6.052307 6.334068 7.685603 10.406530 10.093166 29 C 5.511141 6.341574 7.463939 10.162930 9.680053 30 C 4.026887 4.573917 5.370636 8.590163 8.712092 31 C 5.876251 7.284040 8.130146 10.580922 9.795493 32 H 5.529920 0.991148 4.918411 3.856890 4.090067 33 H 3.321993 3.722240 0.988937 4.702388 6.259006 34 H 7.918032 4.726169 7.474098 3.293788 0.972837 35 H 6.373766 3.909526 4.735304 0.983077 3.307544 36 H 6.031342 9.056904 8.516265 11.893683 11.388276 37 H 5.047708 8.383700 6.957041 9.607521 9.253134 38 H 2.253261 4.191578 4.175130 7.604225 7.686927 39 H 2.094048 6.522417 3.702487 8.181981 8.757310 40 H 2.012146 6.371873 4.260441 8.890034 9.294802 41 H 4.815461 6.883375 7.070997 9.285113 8.491926 42 H 2.832579 6.014799 4.627964 7.448882 7.374197 43 H 3.937297 7.482838 6.404235 10.320633 10.202420 44 H 4.080950 8.206865 6.255794 10.131748 10.154556 45 H 3.766631 4.111861 4.653297 8.073856 8.481564 46 H 6.563637 8.081454 8.870975 11.135461 10.194032 11 12 13 14 15 11 O 0.000000 12 O 2.701328 0.000000 13 O 3.607386 3.093216 0.000000 14 O 9.659752 8.437654 6.120852 0.000000 15 O 6.923432 5.145910 3.957535 3.859063 0.000000 16 O 10.989293 9.942574 7.458329 3.561748 6.499338 17 O 7.179296 8.837515 6.444533 9.439602 9.534844 18 N 3.204368 4.297431 2.333066 7.734053 6.221492 19 N 5.084084 5.714702 2.849454 6.101883 5.485440 20 N 6.831275 7.954602 5.183425 7.337938 7.625543 21 N 4.570681 6.322684 4.561814 9.294314 8.345782 22 C 4.556486 3.759568 2.429007 5.757370 2.985942 23 C 2.484003 2.876772 1.418979 7.478718 5.317134 24 C 3.650750 2.452246 1.446432 6.253192 3.280451 25 C 1.401750 2.379086 2.345573 8.294904 5.646945 26 C 2.446282 1.413676 2.394607 7.795693 4.628605 27 C 4.304587 5.368585 2.849240 7.212281 6.278096 28 C 6.329538 7.791302 5.282611 8.385966 8.322790 29 C 4.993029 6.473017 4.178950 8.264462 7.638241 30 C 6.308105 7.081986 4.204118 6.251273 6.357252 31 C 3.477748 5.092075 3.659508 8.983358 7.585288 32 H 9.661801 8.963817 6.168658 3.007174 5.765899 33 H 8.897303 7.753449 5.627822 1.884267 3.051451 34 H 10.991644 9.598347 7.709612 5.240969 6.910265 35 H 11.178568 9.646309 7.615212 2.195333 5.100534 36 H 0.970510 3.652000 4.051332 10.068195 7.580822 37 H 3.618546 0.969897 3.614448 8.345563 4.825713 38 H 5.056565 5.215758 2.261927 5.340958 4.472650 39 H 5.149804 3.998770 3.366257 5.966435 2.778466 40 H 4.256621 4.113862 2.806686 6.469292 4.029805 41 H 2.635633 2.692592 2.087482 7.959186 5.731418 42 H 4.419237 2.554244 2.060928 5.922475 2.656203 43 H 2.078180 3.317100 2.681749 8.203096 5.762435 44 H 2.887620 2.087257 3.308299 8.224721 4.882831 45 H 7.030563 7.537263 4.622335 5.555174 6.044009 46 H 3.223078 4.893005 4.104927 9.706849 8.045573 16 17 18 19 20 16 O 0.000000 17 O 9.580152 0.000000 18 N 8.480413 4.604890 0.000000 19 N 7.261279 4.076798 2.489588 0.000000 20 N 7.991382 2.306680 4.097813 2.382011 0.000000 21 N 9.547414 3.062766 2.255488 3.569303 3.770528 22 C 8.165291 7.633010 4.252943 3.706726 5.936775 23 C 8.533944 6.019867 1.451026 3.186915 5.247129 24 C 8.129525 7.618503 3.534371 3.854569 6.223268 25 C 9.790438 6.709995 2.519856 3.957453 5.956291 26 C 9.592530 7.987065 3.690250 4.686708 6.926110 27 C 8.005237 3.605723 1.374019 1.370180 2.739689 28 C 8.757160 1.217345 3.609929 2.860693 1.431612 29 C 8.709889 2.386750 2.218341 2.416099 2.427019 30 C 7.284466 3.470536 3.658056 1.379705 1.287442 31 C 9.391564 4.273211 1.395934 3.546033 4.501252 32 H 1.969463 7.799375 6.996945 5.476234 6.080225 33 H 5.372106 9.262566 7.371898 5.622558 7.036923 34 H 2.700591 10.756435 8.828339 8.337882 9.454818 35 H 2.976969 11.133485 9.284137 7.954005 9.180598 36 H 11.296561 6.556082 3.073079 4.987709 6.449661 37 H 9.996977 9.664257 5.137543 6.330043 8.639840 38 H 6.815374 5.083957 2.801048 1.014065 3.282735 39 H 8.660601 8.690578 5.285923 4.773403 6.951663 40 H 8.847195 7.098576 4.059746 3.437949 5.482754 41 H 8.709185 6.622074 2.072918 4.104602 6.063977 42 H 7.767189 8.460182 4.320314 4.633113 7.013227 43 H 9.903448 6.234779 2.657715 3.509170 5.365119 44 H 10.330677 8.578390 4.544583 5.282394 7.451408 45 H 6.887170 4.363495 4.541541 2.073372 2.059677 46 H 10.031091 5.193961 2.158104 4.539297 5.580132 21 22 23 24 25 21 N 0.000000 22 C 6.320564 0.000000 23 C 3.634482 3.420380 0.000000 24 C 5.769034 1.529257 2.345572 0.000000 25 C 4.388427 3.219861 1.543554 2.374803 0.000000 26 C 5.781538 2.565205 2.367345 1.546139 1.534476 27 C 2.263246 4.322129 2.554867 4.048095 3.446856 28 C 2.583976 6.440360 4.972210 6.443536 5.704752 29 C 1.383260 5.659376 3.639235 5.390580 4.438535 30 C 4.073993 4.758707 4.538557 5.143991 5.245174 31 C 1.305096 5.594571 2.528702 4.812126 3.339515 32 H 7.983089 6.824758 7.215795 6.942078 8.424577 33 H 9.069938 4.568238 7.005019 5.442118 7.501476 34 H 10.027811 8.815479 8.644798 8.345503 9.968359 35 H 10.842332 7.524038 8.944391 7.754291 9.878536 36 H 3.988368 5.064533 2.808729 4.307440 1.935897 37 H 7.229282 3.890953 3.691127 2.703149 3.232710 38 H 4.350019 2.873926 3.026155 3.106226 3.773894 39 H 7.374179 1.093668 4.330510 2.164674 3.929329 40 H 5.925661 1.092387 3.452906 2.184834 2.982947 41 H 3.959709 4.235448 1.096484 2.910921 2.168701 42 H 6.574181 2.154078 3.073233 1.094238 3.282795 43 H 4.317238 2.983554 2.153473 2.685633 1.101388 44 H 6.532408 2.653304 3.346936 2.213656 2.196024 45 H 5.156887 4.740640 5.217256 5.377681 5.858108 46 H 2.131954 6.117690 2.800697 5.136495 3.462936 26 27 28 29 30 26 C 0.000000 27 C 4.518788 0.000000 28 C 6.899072 2.469792 0.000000 29 C 5.698423 1.383750 1.466100 0.000000 30 C 6.006066 2.323551 2.374687 2.708318 0.000000 31 C 4.693413 2.193703 3.577334 2.136238 4.443502 32 H 8.401420 6.329301 6.945401 7.007261 5.365593 33 H 6.912464 6.839756 8.147157 7.993445 5.835223 34 H 9.639162 8.759113 9.912223 9.515402 8.728792 35 H 9.264420 8.915355 10.123673 9.935120 8.167302 36 H 3.264057 4.068090 5.812370 4.516671 6.093435 37 H 1.952655 6.131976 8.581860 7.304365 7.683558 38 H 4.175886 2.090161 3.868362 3.333311 2.102070 39 H 2.941146 5.410968 7.503872 6.740466 5.756927 40 H 2.738992 4.007478 5.950973 5.237206 4.399868 41 H 2.753492 3.345338 5.653690 4.250380 5.429841 42 H 2.192118 4.875954 7.276939 6.225190 5.891652 43 H 2.152285 3.175298 5.226913 4.134776 4.665213 44 H 1.099741 5.236919 7.502309 6.390357 6.514043 45 H 6.403938 3.283064 3.367920 3.796775 1.090015 46 H 4.770856 3.222217 4.605864 3.193805 5.508112 31 32 33 34 35 31 C 0.000000 32 H 7.940762 0.000000 33 H 8.715275 4.413869 0.000000 34 H 9.622383 4.153544 6.910882 0.000000 35 H 10.462198 3.723451 3.856967 4.120959 0.000000 36 H 3.052489 9.871921 9.316516 11.418476 11.662178 37 H 6.008886 9.144260 7.634327 9.563978 9.441841 38 H 4.072844 5.114151 4.774768 7.834563 7.205006 39 H 6.603327 7.451578 4.603895 9.256250 7.647048 40 H 5.314832 7.347108 5.195332 9.649357 8.364707 41 H 2.712281 7.575437 7.658013 8.485140 9.213072 42 H 5.567670 6.813899 5.255071 7.749444 7.189719 43 H 3.529347 8.388152 7.255606 10.368151 9.959767 44 H 5.520276 9.106482 7.123862 10.488708 9.768023 45 H 5.456227 4.934706 5.062774 8.582650 7.560412 46 H 1.082548 8.706873 9.462679 9.998383 11.075395 36 37 38 39 40 36 H 0.000000 37 H 4.578653 0.000000 38 H 5.150130 5.714146 0.000000 39 H 5.749400 3.885868 3.921014 0.000000 40 H 4.605822 4.409866 2.827694 1.780917 0.000000 41 H 3.060585 3.513670 3.944143 5.040841 4.416156 42 H 5.168280 2.467649 3.794173 2.420921 3.071321 43 H 2.229875 4.062007 3.415295 3.743563 2.394599 44 H 3.654346 2.320101 4.759317 2.704334 2.653320 45 H 6.902304 8.034120 2.363752 5.631130 4.454455 46 H 2.829262 5.831819 4.953756 7.054110 5.899214 41 42 43 44 45 41 H 0.000000 42 H 3.338174 0.000000 43 H 3.052001 3.745002 0.000000 44 H 3.816339 2.807187 2.431702 0.000000 45 H 6.135221 6.037649 5.236987 6.823858 0.000000 46 H 2.603991 5.806325 3.900013 5.618928 6.502254 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.974996 0.393695 -0.451453 2 15 0 1.202488 -1.680062 -1.441452 3 15 0 5.048980 0.772136 1.339053 4 8 0 1.568203 -0.356434 -0.478675 5 8 0 3.582042 0.068671 1.024878 6 8 0 -0.340437 -1.356419 -1.723546 7 8 0 2.555040 1.919043 -0.415273 8 8 0 1.883692 -1.319689 -2.831194 9 8 0 6.084539 -0.138610 0.555230 10 8 0 5.358828 0.367290 2.841724 11 8 0 -5.110305 -2.197588 1.159438 12 8 0 -2.965389 -3.760398 1.663557 13 8 0 -1.704371 -1.125507 0.646125 14 8 0 3.925661 -0.067626 -1.509905 15 8 0 1.486934 -2.971237 -0.792951 16 8 0 4.950522 2.221091 1.019419 17 8 0 -4.164107 4.705350 -0.571586 18 7 0 -3.348542 0.477162 1.060069 19 7 0 -1.994374 1.267159 -0.873887 20 7 0 -2.495995 3.482147 -1.592345 21 7 0 -4.591185 2.340418 1.327161 22 6 0 -1.362341 -2.343058 -1.427678 23 6 0 -2.982748 -0.917202 1.225662 24 6 0 -1.634153 -2.451818 0.073293 25 6 0 -3.908290 -1.914182 0.496305 26 6 0 -2.983347 -3.134455 0.396138 27 6 0 -2.956081 1.374285 0.096184 28 6 0 -3.529478 3.667607 -0.619190 29 6 0 -3.721715 2.514419 0.265486 30 6 0 -1.821246 2.387773 -1.659914 31 6 0 -4.347823 1.139150 1.775499 32 1 0 3.280280 2.450798 0.001427 33 1 0 2.811864 -1.000799 -2.709534 34 1 0 5.125607 1.080390 3.461004 35 1 0 5.793564 -0.270635 -0.374470 36 1 0 -5.726708 -1.467819 0.988051 37 1 0 -2.389718 -4.539483 1.615302 38 1 0 -1.352277 0.482887 -0.904815 39 1 0 -1.068063 -3.317184 -1.828415 40 1 0 -2.236737 -1.981202 -1.973390 41 1 0 -2.979900 -1.143774 2.298478 42 1 0 -0.802618 -2.976376 0.553652 43 1 0 -4.085351 -1.528720 -0.520121 44 1 0 -3.303653 -3.827951 -0.395000 45 1 0 -1.027553 2.284726 -2.399890 46 1 0 -4.828534 0.661782 2.619861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687610 0.0731851 0.0617905 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4149.6223357433 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50664063 A.U. after 11 cycles Convg = 0.7759D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001441379 RMS 0.000247455 Step number 64 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 7.18D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -0.03221 0.00205 0.00330 0.00428 0.00583 Eigenvalues --- 0.00667 0.00820 0.00995 0.01065 0.01206 Eigenvalues --- 0.01304 0.01480 0.01928 0.02169 0.02258 Eigenvalues --- 0.02328 0.02436 0.02545 0.02769 0.02862 Eigenvalues --- 0.03034 0.03259 0.03632 0.03919 0.04246 Eigenvalues --- 0.04371 0.04821 0.04928 0.05358 0.05418 Eigenvalues --- 0.05510 0.05609 0.05637 0.05883 0.05968 Eigenvalues --- 0.06127 0.06917 0.07399 0.07664 0.08072 Eigenvalues --- 0.08736 0.09786 0.12020 0.12433 0.13082 Eigenvalues --- 0.13801 0.14029 0.14405 0.15061 0.15236 Eigenvalues --- 0.15539 0.15727 0.15916 0.15965 0.16011 Eigenvalues --- 0.16036 0.16128 0.16239 0.16344 0.16606 Eigenvalues --- 0.16972 0.17175 0.17388 0.17776 0.18731 Eigenvalues --- 0.19847 0.20332 0.21093 0.21445 0.22468 Eigenvalues --- 0.22712 0.22894 0.23818 0.24307 0.24892 Eigenvalues --- 0.24946 0.25010 0.25165 0.25359 0.25484 Eigenvalues --- 0.27156 0.27313 0.27664 0.28823 0.30228 Eigenvalues --- 0.32183 0.33923 0.34077 0.34219 0.34277 Eigenvalues --- 0.34317 0.34437 0.36267 0.37862 0.38938 Eigenvalues --- 0.40142 0.40266 0.41684 0.42559 0.44206 Eigenvalues --- 0.45589 0.46414 0.49595 0.50854 0.51100 Eigenvalues --- 0.51507 0.52299 0.54806 0.55173 0.55386 Eigenvalues --- 0.57033 0.58392 0.58959 0.61311 0.63767 Eigenvalues --- 0.66520 0.68279 0.72814 0.75780 0.77341 Eigenvalues --- 0.79577 0.81545 0.91521 0.94076 0.95042 Eigenvalues --- 0.95483 0.97384 0.99365 1.00128 1.00353 Eigenvalues --- 1.02289 1.199221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.032206 Eigenvector: 1 R1 -0.00833 R2 -0.02654 R3 0.02017 R4 0.00569 R5 0.02049 R6 0.01034 R7 -0.01207 R8 0.00120 R9 0.02122 R10 -0.00625 R11 0.00794 R12 -0.00801 R13 -0.01058 R14 -0.02370 R15 0.01279 R16 -0.00461 R17 0.00056 R18 0.00366 R19 -0.00258 R20 0.00447 R21 -0.00075 R22 0.00140 R23 -0.01575 R24 0.00017 R25 -0.01735 R26 0.00582 R27 -0.00087 R28 0.00444 R29 -0.00589 R30 0.00234 R31 0.00760 R32 0.00196 R33 0.00353 R34 -0.00134 R35 0.00167 R36 0.00041 R37 -0.00076 R38 -0.00337 R39 -0.00052 R40 0.00830 R41 0.00115 R42 0.00283 R43 -0.00716 R44 0.00028 R45 -0.00280 R46 0.00177 R47 0.00117 R48 0.00138 A1 0.04593 A2 -0.03764 A3 -0.00877 A4 0.01013 A5 0.01216 A6 -0.01472 A7 -0.01946 A8 -0.00593 A9 0.01236 A10 0.00316 A11 0.01258 A12 -0.00703 A13 0.00033 A14 -0.01707 A15 -0.00657 A16 -0.00952 A17 0.01151 A18 0.01622 A19 -0.08481 A20 -0.00048 A21 -0.01051 A22 -0.01619 A23 -0.01372 A24 0.00252 A25 0.00531 A26 -0.00299 A27 -0.00414 A28 -0.00368 A29 -0.00166 A30 0.00264 A31 0.00138 A32 0.00463 A33 0.00661 A34 -0.01655 A35 -0.00616 A36 0.00187 A37 -0.00650 A38 0.00471 A39 0.01230 A40 -0.00613 A41 -0.00117 A42 -0.00205 A43 -0.01532 A44 -0.00119 A45 0.00349 A46 0.01350 A47 0.01433 A48 -0.01536 A49 0.00037 A50 0.00556 A51 0.00415 A52 -0.02518 A53 0.01638 A54 -0.00040 A55 -0.01152 A56 0.00194 A57 -0.00109 A58 -0.00549 A59 0.00598 A60 0.01119 A61 0.00165 A62 -0.01235 A63 -0.00505 A64 0.00214 A65 0.00513 A66 0.00865 A67 0.00659 A68 -0.00146 A69 -0.00523 A70 -0.00218 A71 0.00045 A72 0.00172 A73 -0.00022 A74 -0.00238 A75 0.00236 A76 0.00200 A77 0.00486 A78 -0.00700 A79 -0.00157 A80 0.00506 A81 -0.00322 D1 0.28504 D2 0.27214 D3 0.32537 D4 -0.15928 D5 -0.17960 D6 -0.18286 D7 0.22718 D8 0.18777 D9 0.17324 D10 -0.29738 D11 -0.30092 D12 -0.30606 D13 -0.04328 D14 -0.03251 D15 -0.03527 D16 -0.07531 D17 -0.09672 D18 -0.08167 D19 0.04838 D20 0.06416 D21 0.05862 D22 0.04451 D23 0.02327 D24 0.04560 D25 -0.03477 D26 -0.02710 D27 -0.04635 D28 -0.04812 D29 -0.03914 D30 -0.04539 D31 0.07834 D32 0.06486 D33 0.08014 D34 0.01270 D35 0.01606 D36 0.01687 D37 -0.05390 D38 -0.04674 D39 -0.06391 D40 0.02466 D41 0.05140 D42 0.04683 D43 -0.00752 D44 -0.00381 D45 -0.00378 D46 0.01418 D47 0.01789 D48 0.01793 D49 -0.00238 D50 0.00478 D51 -0.02084 D52 -0.01368 D53 -0.01065 D54 -0.02786 D55 0.00636 D56 -0.01086 D57 0.03789 D58 0.02981 D59 0.00315 D60 -0.00493 D61 -0.03284 D62 -0.00958 D63 -0.00054 D64 0.02272 D65 -0.00905 D66 -0.01636 D67 0.02726 D68 0.00274 D69 -0.01260 D70 0.03979 D71 0.00374 D72 0.02221 D73 -0.10728 D74 -0.11586 D75 -0.12199 D76 -0.11013 D77 -0.11870 D78 -0.12484 D79 -0.11778 D80 -0.12636 D81 -0.13249 D82 0.01399 D83 0.02102 D84 0.00899 D85 0.00180 D86 0.00884 D87 -0.00320 D88 0.01820 D89 0.02524 D90 0.01320 D91 -0.02296 D92 -0.03534 D93 -0.02162 D94 -0.01242 D95 -0.02480 D96 -0.01108 D97 -0.01501 D98 -0.02739 D99 -0.01367 D100 0.02553 D101 0.02740 D102 0.01627 D103 0.00936 D104 0.01122 D105 0.00010 D106 0.01740 D107 0.01927 D108 0.00814 D109 0.01675 D110 -0.02958 D111 0.02312 D112 -0.02321 D113 -0.05003 D114 0.00699 D115 -0.04234 D116 0.01467 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.83651 -0.83173 -0.00478 Cosine: 0.995 > 0.500 Length: 1.022 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.07715717 RMS(Int)= 0.00069950 Iteration 2 RMS(Cart)= 0.00140931 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01321 -0.00021 -0.00083 -0.00117 -0.00201 3.01120 R2 3.07840 -0.00059 0.00101 -0.00198 -0.00097 3.07743 R3 2.99052 -0.00003 -0.00039 0.00069 0.00029 2.99082 R4 2.82633 0.00038 -0.00009 0.00081 0.00073 2.82705 R5 3.16927 -0.00144 -0.00243 0.00111 -0.00132 3.16795 R6 3.02648 0.00048 -0.00023 0.00079 0.00056 3.02703 R7 3.00299 -0.00027 0.00057 -0.00136 -0.00078 3.00221 R8 2.78284 -0.00000 0.00024 0.00028 0.00052 2.78336 R9 3.13118 0.00051 0.00010 0.00193 0.00203 3.13320 R10 2.99760 0.00027 -0.00015 -0.00165 -0.00179 2.99580 R11 2.99861 0.00059 0.00056 -0.00005 0.00051 2.99913 R12 2.81013 -0.00057 0.00003 -0.00037 -0.00034 2.80978 R13 2.74192 -0.00030 0.00213 0.00163 0.00376 2.74568 R14 1.87300 -0.00039 0.00082 -0.00112 -0.00031 1.87269 R15 1.86882 0.00056 0.00013 0.00057 0.00070 1.86952 R16 1.85775 -0.00073 -0.00038 0.00016 -0.00022 1.85752 R17 1.83840 -0.00008 -0.00000 -0.00016 -0.00016 1.83823 R18 2.64892 0.00007 -0.00047 -0.00004 -0.00051 2.64842 R19 1.83400 -0.00009 -0.00002 -0.00007 -0.00009 1.83391 R20 2.67146 -0.00007 -0.00054 0.00058 0.00004 2.67150 R21 1.83284 -0.00003 -0.00006 -0.00004 -0.00010 1.83274 R22 2.68148 0.00009 -0.00073 -0.00038 -0.00111 2.68037 R23 2.73336 -0.00004 0.00007 -0.00066 -0.00058 2.73278 R24 2.30045 0.00008 -0.00003 -0.00011 -0.00014 2.30031 R25 2.74204 -0.00010 0.00038 -0.00067 -0.00029 2.74175 R26 2.59652 0.00024 0.00007 0.00045 0.00053 2.59705 R27 2.63793 0.00009 0.00009 -0.00018 -0.00008 2.63785 R28 2.58927 0.00021 0.00007 0.00084 0.00092 2.59019 R29 2.60727 0.00032 0.00034 0.00012 0.00046 2.60772 R30 1.91630 0.00005 0.00024 0.00013 0.00037 1.91668 R31 2.70536 -0.00009 -0.00014 0.00029 0.00015 2.70551 R32 2.43291 -0.00017 -0.00019 -0.00026 -0.00045 2.43246 R33 2.61398 0.00001 -0.00003 -0.00003 -0.00007 2.61392 R34 2.46627 -0.00016 -0.00008 -0.00003 -0.00011 2.46616 R35 2.88988 0.00010 0.00011 -0.00149 -0.00138 2.88850 R36 2.06673 0.00003 -0.00019 -0.00027 -0.00046 2.06627 R37 2.06431 0.00002 -0.00011 -0.00004 -0.00014 2.06417 R38 2.91689 -0.00000 0.00034 0.00022 0.00056 2.91745 R39 2.07205 0.00001 -0.00006 0.00001 -0.00006 2.07200 R40 2.92178 0.00024 -0.00046 0.00052 0.00007 2.92185 R41 2.06781 0.00003 -0.00006 0.00023 0.00017 2.06798 R42 2.89974 -0.00004 -0.00022 -0.00034 -0.00056 2.89918 R43 2.08132 -0.00020 0.00020 -0.00027 -0.00007 2.08125 R44 2.07821 -0.00001 0.00012 -0.00014 -0.00002 2.07819 R45 2.61491 0.00015 0.00011 0.00000 0.00011 2.61502 R46 2.77053 -0.00003 -0.00011 -0.00000 -0.00011 2.77041 R47 2.05983 0.00003 0.00017 0.00004 0.00021 2.06004 R48 2.04572 0.00005 -0.00004 -0.00001 -0.00005 2.04567 A1 1.82387 0.00022 -0.00032 0.00272 0.00240 1.82627 A2 1.79231 0.00026 0.00059 0.00035 0.00094 1.79325 A3 1.98625 -0.00034 0.00060 -0.00068 -0.00009 1.98617 A4 1.84469 -0.00017 -0.00066 0.00048 -0.00018 1.84451 A5 1.92086 0.00028 -0.00123 -0.00079 -0.00202 1.91884 A6 2.07392 -0.00020 0.00091 -0.00142 -0.00052 2.07340 A7 1.72309 0.00073 0.00028 0.00290 0.00318 1.72627 A8 1.80245 -0.00036 0.00013 -0.00027 -0.00014 1.80231 A9 1.97911 -0.00035 0.00028 -0.00143 -0.00115 1.97796 A10 1.78555 -0.00032 0.00104 -0.00029 0.00075 1.78630 A11 2.02733 0.00003 -0.00041 -0.00126 -0.00168 2.02565 A12 2.09573 0.00031 -0.00102 0.00087 -0.00015 2.09558 A13 1.81370 -0.00023 0.00025 -0.00029 -0.00004 1.81366 A14 1.81740 -0.00006 -0.00168 0.00067 -0.00101 1.81639 A15 1.89052 -0.00010 0.00036 -0.00114 -0.00078 1.88974 A16 1.76601 0.00015 0.00228 -0.00104 0.00124 1.76725 A17 2.09030 0.00007 -0.00243 0.00090 -0.00153 2.08877 A18 2.05451 0.00012 0.00113 0.00083 0.00197 2.05648 A19 2.18154 -0.00125 0.00240 -0.00286 -0.00046 2.18108 A20 2.00099 -0.00133 -0.00269 0.00003 -0.00266 1.99833 A21 2.10040 -0.00020 -0.00094 -0.00452 -0.00547 2.09493 A22 1.90981 0.00011 -0.00029 -0.00067 -0.00097 1.90884 A23 1.94751 -0.00009 -0.00020 0.00020 -0.00001 1.94751 A24 1.92963 -0.00029 0.00101 -0.00056 0.00045 1.93008 A25 1.94872 0.00003 0.00055 0.00035 0.00090 1.94963 A26 1.88500 0.00002 0.00020 0.00001 0.00021 1.88521 A27 1.89505 -0.00011 -0.00013 -0.00072 -0.00085 1.89420 A28 1.91781 0.00004 0.00040 -0.00004 0.00034 1.91815 A29 2.25942 0.00050 -0.00019 -0.00106 -0.00130 2.25812 A30 2.18668 -0.00047 -0.00025 -0.00036 -0.00066 2.18603 A31 1.82799 -0.00005 0.00001 -0.00009 -0.00010 1.82789 A32 2.01298 -0.00005 -0.00002 -0.00007 -0.00009 2.01289 A33 2.12526 0.00036 0.00105 0.00035 0.00138 2.12664 A34 2.13097 -0.00033 -0.00052 -0.00238 -0.00292 2.12805 A35 2.12251 0.00001 0.00014 -0.00024 -0.00011 2.12240 A36 1.83614 0.00002 0.00001 0.00009 0.00010 1.83624 A37 1.95377 0.00054 -0.00193 -0.00254 -0.00447 1.94931 A38 1.91925 -0.00046 0.00041 -0.00015 0.00026 1.91950 A39 1.80970 0.00005 -0.00030 0.00067 0.00038 1.81008 A40 1.92210 0.00001 0.00044 0.00024 0.00068 1.92278 A41 1.95153 -0.00019 0.00121 0.00088 0.00208 1.95362 A42 1.90432 0.00004 0.00016 0.00098 0.00113 1.90546 A43 1.89818 0.00025 0.00005 -0.00038 -0.00032 1.89787 A44 1.82596 0.00006 0.00106 0.00047 0.00152 1.82747 A45 1.94650 -0.00006 0.00028 0.00044 0.00072 1.94722 A46 1.99939 -0.00019 -0.00150 -0.00014 -0.00163 1.99776 A47 1.88691 -0.00006 -0.00011 -0.00010 -0.00021 1.88670 A48 1.90753 0.00002 0.00026 -0.00026 0.00000 1.90754 A49 1.90935 0.00039 -0.00063 -0.00009 -0.00072 1.90863 A50 1.85437 -0.00008 0.00021 0.00052 0.00073 1.85510 A51 1.87822 -0.00003 0.00061 0.00043 0.00104 1.87927 A52 1.97300 -0.00039 0.00208 -0.00024 0.00185 1.97484 A53 1.90699 0.00013 -0.00179 0.00034 -0.00145 1.90554 A54 1.93886 0.00001 -0.00048 -0.00093 -0.00140 1.93745 A55 2.00560 -0.00006 -0.00009 -0.00091 -0.00100 2.00460 A56 1.96816 0.00003 0.00028 0.00023 0.00051 1.96867 A57 1.94925 -0.00001 0.00003 0.00008 0.00011 1.94936 A58 1.75489 -0.00002 0.00081 0.00045 0.00125 1.75614 A59 1.88222 -0.00000 -0.00037 -0.00016 -0.00053 1.88169 A60 1.89123 0.00007 -0.00066 0.00038 -0.00028 1.89095 A61 1.95154 -0.00007 -0.00018 -0.00060 -0.00077 1.95077 A62 1.87679 -0.00011 0.00066 -0.00013 0.00053 1.87733 A63 1.94921 0.00000 0.00014 -0.00013 0.00001 1.94922 A64 1.76045 0.00008 0.00028 -0.00006 0.00021 1.76066 A65 1.96314 0.00002 -0.00021 0.00053 0.00032 1.96347 A66 1.95290 0.00008 -0.00067 0.00038 -0.00028 1.95262 A67 2.27325 0.00032 0.00019 0.00054 0.00072 2.27397 A68 1.86931 -0.00011 -0.00009 -0.00003 -0.00011 1.86920 A69 2.14052 -0.00020 -0.00010 -0.00048 -0.00058 2.13994 A70 2.10989 -0.00001 -0.00007 -0.00017 -0.00024 2.10965 A71 2.18777 0.00000 0.00010 0.00015 0.00025 2.18802 A72 1.98553 0.00001 -0.00003 0.00002 -0.00001 1.98551 A73 1.91564 0.00005 0.00005 -0.00004 0.00000 1.91564 A74 2.27116 -0.00021 -0.00016 -0.00035 -0.00051 2.27065 A75 2.09637 0.00016 0.00012 0.00040 0.00052 2.09689 A76 2.20775 0.00008 -0.00003 0.00035 0.00033 2.20807 A77 1.98378 0.00000 -0.00022 0.00018 -0.00004 1.98374 A78 2.09164 -0.00008 0.00025 -0.00055 -0.00031 2.09133 A79 1.97569 0.00009 0.00001 0.00008 0.00010 1.97579 A80 2.10424 -0.00003 -0.00003 0.00042 0.00039 2.10463 A81 2.20313 -0.00006 0.00002 -0.00051 -0.00049 2.20263 D1 -1.95934 0.00012 0.00585 0.01491 0.02075 -1.93858 D2 2.40121 0.00014 0.00646 0.01335 0.01981 2.42102 D3 0.13652 0.00041 0.00446 0.01535 0.01981 0.15633 D4 -3.11556 -0.00003 -0.00382 -0.00719 -0.01100 -3.12656 D5 -1.23127 0.00027 -0.00353 -0.00559 -0.00912 -1.24039 D6 1.02850 0.00009 -0.00367 -0.00757 -0.01124 1.01726 D7 2.70074 0.00041 0.00154 -0.00292 -0.00137 2.69937 D8 0.79379 0.00013 0.00190 -0.00618 -0.00429 0.78950 D9 -1.37291 0.00004 0.00347 -0.00451 -0.00104 -1.37395 D10 -2.54732 0.00014 0.00066 -0.00983 -0.00917 -2.55649 D11 -0.71585 -0.00006 0.00185 -0.00936 -0.00751 -0.72335 D12 1.57989 -0.00019 0.00084 -0.00945 -0.00861 1.57128 D13 -2.19212 0.00005 -0.01503 0.01956 0.00453 -2.18759 D14 2.24561 0.00030 -0.01548 0.01912 0.00364 2.24925 D15 -0.07103 0.00013 -0.01470 0.01915 0.00445 -0.06658 D16 0.82482 -0.00031 0.00171 -0.01031 -0.00860 0.81622 D17 2.60820 0.00028 0.00235 -0.00738 -0.00503 2.60317 D18 -1.39959 0.00027 0.00196 -0.00874 -0.00678 -1.40637 D19 -1.35338 0.00025 0.00885 0.01592 0.02477 -1.32861 D20 3.08722 0.00019 0.00685 0.01692 0.02377 3.11099 D21 0.88719 0.00014 0.00629 0.01616 0.02246 0.90964 D22 0.87459 -0.00023 -0.00207 -0.00970 -0.01177 0.86281 D23 2.75570 -0.00031 -0.00306 -0.00940 -0.01246 2.74324 D24 -1.23691 0.00005 -0.00122 -0.00853 -0.00975 -1.24666 D25 -1.71507 -0.00027 -0.02175 0.01367 -0.00807 -1.72314 D26 2.68990 -0.00005 -0.02228 0.01413 -0.00815 2.68175 D27 0.37743 -0.00037 -0.02187 0.01321 -0.00866 0.36877 D28 1.31208 0.00017 0.00792 0.00902 0.01694 1.32902 D29 -0.83042 0.00011 0.00839 0.01057 0.01897 -0.81146 D30 -2.86459 0.00025 0.00818 0.00916 0.01734 -2.84725 D31 1.39414 0.00005 0.00395 0.00043 0.00438 1.39852 D32 -2.89162 0.00000 0.00513 0.00056 0.00569 -2.88593 D33 -0.75693 0.00011 0.00449 0.00129 0.00578 -0.75114 D34 -1.23249 0.00002 0.00162 -0.00327 -0.00165 -1.23414 D35 3.13362 0.00001 0.00102 -0.00284 -0.00181 3.13180 D36 0.98475 -0.00001 0.00132 -0.00314 -0.00183 0.98292 D37 -2.54941 0.00008 0.00618 0.00107 0.00725 -2.54216 D38 -0.40559 0.00002 0.00505 0.00098 0.00603 -0.39957 D39 1.65445 0.00004 0.00611 0.00117 0.00728 1.66173 D40 2.08673 -0.00026 -0.00150 -0.00009 -0.00160 2.08513 D41 -0.04844 0.00004 -0.00377 -0.00007 -0.00385 -0.05228 D42 -2.12644 0.00009 -0.00364 0.00052 -0.00312 -2.12956 D43 0.46848 0.00027 0.00122 0.01957 0.02078 0.48926 D44 -1.56712 0.00014 0.00077 0.01932 0.02008 -1.54703 D45 2.58472 0.00030 0.00152 0.01982 0.02134 2.60605 D46 -2.84029 0.00011 -0.00278 0.00576 0.00298 -2.83731 D47 1.40730 -0.00001 -0.00323 0.00551 0.00228 1.40958 D48 -0.72405 0.00014 -0.00248 0.00601 0.00354 -0.72052 D49 -0.15953 -0.00014 -0.00315 -0.00967 -0.01282 -0.17235 D50 2.99818 -0.00015 -0.00384 -0.01157 -0.01540 2.98278 D51 3.12297 0.00004 0.00024 0.00197 0.00221 3.12518 D52 -0.00250 0.00002 -0.00045 0.00007 -0.00038 -0.00288 D53 -3.00380 0.00003 0.00342 0.01062 0.01404 -2.98976 D54 0.15366 0.00008 0.00329 0.01104 0.01434 0.16800 D55 0.00455 -0.00004 0.00022 -0.00046 -0.00025 0.00430 D56 -3.12118 0.00001 0.00009 -0.00004 0.00005 -3.12113 D57 -3.10281 0.00000 -0.00460 -0.00153 -0.00613 -3.10893 D58 0.02049 0.00002 -0.00382 0.00063 -0.00319 0.01730 D59 -0.13660 -0.00013 -0.00150 -0.01481 -0.01632 -0.15292 D60 2.98670 -0.00011 -0.00072 -0.01265 -0.01338 2.97332 D61 -0.04116 0.00000 0.00271 -0.00165 0.00106 -0.04010 D62 3.10767 0.00003 0.00251 0.00148 0.00400 3.11167 D63 -3.00674 0.00005 -0.00058 0.01137 0.01079 -2.99596 D64 0.14210 0.00008 -0.00077 0.01450 0.01372 0.15582 D65 -3.13483 -0.00007 -0.00020 -0.00373 -0.00393 -3.13876 D66 0.00515 0.00001 -0.00208 -0.00321 -0.00529 -0.00014 D67 0.02823 -0.00002 0.00029 0.00311 0.00340 0.03163 D68 -3.12101 -0.00005 0.00050 -0.00019 0.00031 -3.12071 D69 0.00277 -0.00002 -0.00039 -0.00059 -0.00098 0.00179 D70 -3.13331 -0.00002 -0.00287 -0.00089 -0.00375 -3.13706 D71 -0.00454 0.00003 0.00010 0.00065 0.00075 -0.00379 D72 3.12012 -0.00002 0.00024 0.00020 0.00045 3.12057 D73 0.76245 0.00039 0.00453 0.00870 0.01323 0.77568 D74 2.82496 0.00031 0.00568 0.00915 0.01482 2.83978 D75 -1.28960 0.00014 0.00520 0.00803 0.01322 -1.27637 D76 2.90334 0.00018 0.00403 0.00692 0.01095 2.91429 D77 -1.31734 0.00009 0.00518 0.00737 0.01255 -1.30480 D78 0.85129 -0.00008 0.00470 0.00625 0.01095 0.86223 D79 -1.25955 0.00011 0.00536 0.00892 0.01428 -1.24527 D80 0.80296 0.00002 0.00651 0.00937 0.01587 0.81883 D81 2.97159 -0.00015 0.00603 0.00825 0.01427 2.98586 D82 2.80991 -0.00007 -0.00339 -0.00121 -0.00460 2.80530 D83 0.69167 -0.00007 -0.00422 -0.00133 -0.00554 0.68613 D84 -1.28684 -0.00013 -0.00371 -0.00189 -0.00560 -1.29244 D85 -1.39662 0.00016 -0.00345 -0.00143 -0.00488 -1.40150 D86 2.76834 0.00017 -0.00427 -0.00155 -0.00582 2.76251 D87 0.78982 0.00011 -0.00377 -0.00211 -0.00588 0.78394 D88 0.72348 -0.00004 -0.00443 -0.00185 -0.00628 0.71720 D89 -1.39476 -0.00003 -0.00525 -0.00197 -0.00722 -1.40198 D90 2.90991 -0.00010 -0.00475 -0.00253 -0.00728 2.90264 D91 -1.51196 0.00005 0.00010 -0.00041 -0.00031 -1.51227 D92 0.47827 -0.00006 0.00094 -0.00083 0.00011 0.47838 D93 2.56154 0.00009 0.00023 -0.00018 0.00004 2.56159 D94 2.67693 -0.00015 -0.00047 -0.00051 -0.00098 2.67595 D95 -1.61602 -0.00026 0.00037 -0.00093 -0.00056 -1.61659 D96 0.46725 -0.00011 -0.00034 -0.00028 -0.00063 0.46662 D97 0.52583 -0.00004 0.00070 -0.00008 0.00062 0.52645 D98 2.51606 -0.00015 0.00154 -0.00049 0.00104 2.51710 D99 -1.68385 0.00000 0.00083 0.00015 0.00098 -1.68287 D100 -0.78923 0.00007 0.00167 0.00147 0.00314 -0.78609 D101 -2.83518 0.00015 0.00149 0.00222 0.00371 -2.83147 D102 1.35737 0.00005 0.00188 0.00146 0.00334 1.36071 D103 1.35535 -0.00000 0.00220 0.00078 0.00298 1.35834 D104 -0.69059 0.00008 0.00202 0.00153 0.00355 -0.68704 D105 -2.78123 -0.00002 0.00241 0.00078 0.00318 -2.77805 D106 -2.95620 0.00001 0.00193 0.00093 0.00286 -2.95334 D107 1.28104 0.00009 0.00175 0.00167 0.00342 1.28446 D108 -0.80960 -0.00002 0.00213 0.00092 0.00305 -0.80654 D109 -0.00005 -0.00000 0.00054 0.00031 0.00085 0.00080 D110 3.13666 -0.00001 0.00273 0.00058 0.00330 3.13997 D111 -3.12704 -0.00002 -0.00009 -0.00142 -0.00150 -3.12854 D112 0.00968 -0.00003 0.00210 -0.00115 0.00095 0.01063 D113 -0.03035 0.00009 0.00162 0.00316 0.00478 -0.02557 D114 3.11724 0.00009 -0.00107 0.00283 0.00176 3.11900 D115 3.11293 0.00000 0.00360 0.00261 0.00621 3.11915 D116 -0.02266 0.00001 0.00091 0.00228 0.00319 -0.01947 Item Value Threshold Converged? Maximum Force 0.001441 0.002500 YES RMS Force 0.000247 0.001667 YES Maximum Displacement 0.431625 0.010000 NO RMS Displacement 0.077396 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.900220 0.000000 3 P 2.764077 5.328491 0.000000 4 O 1.593460 1.676405 4.086096 0.000000 5 O 1.628506 3.836946 1.658020 2.550032 0.000000 6 O 3.963245 1.601838 6.553480 2.491560 4.996871 7 O 1.582671 3.985845 3.261106 2.481284 2.559346 8 O 3.129875 1.588701 5.622377 2.560571 4.426961 9 O 3.292204 5.461947 1.585310 4.621918 2.554690 10 O 4.064497 6.287973 1.587069 5.093734 2.558787 11 O 8.662713 6.856615 10.616145 7.138349 9.007367 12 O 7.526228 5.590584 9.177763 6.042662 7.576528 13 O 5.061020 3.641201 7.087029 3.566078 5.467801 14 O 1.496012 3.165148 3.163957 2.588640 2.559668 15 O 3.688267 1.472890 5.562505 2.633507 4.093152 16 O 3.075235 5.946218 1.486874 4.516429 2.550657 17 O 8.494431 8.430247 10.449629 7.756812 9.376818 18 N 6.561744 5.649079 8.510679 5.269218 7.033672 19 N 5.181581 4.425643 7.561425 4.033693 6.160496 20 N 6.555678 6.400193 8.785516 5.823540 7.660998 21 N 8.105152 7.608044 9.930355 7.033191 8.626590 22 C 5.220425 2.646976 7.637244 3.665526 6.014449 23 C 6.356395 5.039768 8.263007 4.919717 6.689354 24 C 5.434185 3.308579 7.517204 3.860969 5.859625 25 C 7.345032 5.482567 9.421895 5.799011 7.793392 26 C 6.969565 4.795017 8.968254 5.400276 7.317561 27 C 6.133914 5.418486 8.274054 4.957284 6.866083 28 C 7.431691 7.231324 9.496297 6.603943 8.336160 29 C 7.175486 6.726945 9.192139 6.152092 7.899926 30 C 5.494527 5.121345 7.887442 4.641145 6.659446 31 C 7.754621 7.033340 9.533541 6.557042 8.138473 32 H 2.127724 4.846860 2.784613 3.322153 2.607202 33 H 2.655570 2.158483 4.933326 2.629681 3.947788 34 H 4.526728 6.851163 2.146380 5.514577 3.060517 35 H 2.868068 4.879089 2.138977 4.199213 2.634001 36 H 9.052350 7.361289 11.067575 7.556646 9.480730 37 H 7.533000 5.499489 9.080542 6.095171 7.504979 38 H 4.442032 3.428013 6.907773 3.152042 5.428117 39 H 5.645233 2.815050 7.977654 4.176735 6.390446 40 H 5.935713 3.490520 8.468946 4.407333 6.863567 41 H 6.754863 5.654387 8.354892 5.404880 6.831545 42 H 5.125995 3.102673 6.949791 3.650106 5.314662 43 H 7.358629 5.387504 9.651251 5.810934 8.026359 44 H 7.555932 5.091985 9.665896 5.976251 8.012773 45 H 5.017545 4.700602 7.522411 4.306344 6.361008 46 H 8.435558 7.660308 10.054414 7.217490 8.658596 6 7 8 9 10 6 O 0.000000 7 O 4.579784 0.000000 8 O 2.485609 4.111387 0.000000 9 O 6.899788 4.182500 5.477273 0.000000 10 O 7.500578 4.582311 6.837273 2.452390 0.000000 11 O 5.645645 8.872107 8.108920 11.412331 10.949754 12 O 4.910203 8.161900 7.044406 9.777558 9.326290 13 O 2.744057 5.351636 5.010647 7.879922 7.599793 14 O 4.462457 2.650278 2.732757 2.951990 4.584717 15 O 2.609280 5.017563 2.652955 5.530148 6.228523 16 O 6.967105 2.820445 6.073722 2.656721 2.633008 17 O 7.260740 7.468293 8.854126 11.583274 11.312806 18 N 4.491634 6.312806 6.775675 9.544832 9.026269 19 N 3.215098 4.761542 5.075561 8.439946 8.477230 20 N 5.298713 5.640620 6.642143 9.743068 9.830562 21 N 6.408444 7.469935 8.536805 11.113533 10.469693 22 C 1.452949 5.889225 3.682839 7.985727 8.397156 23 C 3.986572 6.458538 6.358467 9.166856 8.670244 24 C 2.467559 6.065727 4.702351 8.054492 8.022227 25 C 4.248004 7.601544 6.715734 10.164033 9.869909 26 C 3.828297 7.540761 6.116291 9.527960 9.356315 27 C 4.197311 5.673192 6.281517 9.288958 9.001128 28 C 6.053655 6.519889 7.708350 10.581899 10.373792 29 C 5.512531 6.476904 7.482189 10.302960 9.911732 30 C 4.026304 4.784581 5.396243 8.749910 8.960120 31 C 5.878449 7.348218 8.142487 10.674594 9.958032 32 H 5.544434 0.990986 4.931193 3.843427 4.104220 33 H 3.321796 3.729620 0.989308 4.652027 6.227952 34 H 7.933344 4.752812 7.464834 3.292949 0.972751 35 H 6.336347 3.881597 4.681287 0.982959 3.306162 36 H 6.043547 9.108207 8.529022 11.926901 11.460144 37 H 5.040497 8.339681 6.948006 9.550322 9.175791 38 H 2.252289 4.291914 4.190475 7.685345 7.826468 39 H 2.095778 6.525819 3.702822 8.129252 8.709490 40 H 2.014074 6.400648 4.257767 8.866257 9.298672 41 H 4.816587 6.884508 7.081052 9.327985 8.562876 42 H 2.821639 5.973089 4.623904 7.410214 7.325437 43 H 3.954389 7.541584 6.419604 10.342923 10.260599 44 H 4.085049 8.211433 6.254214 10.090033 10.118686 45 H 3.764541 4.353511 4.682494 8.240443 8.730945 46 H 6.566445 8.119715 8.881238 11.212144 10.329321 11 12 13 14 15 11 O 0.000000 12 O 2.700702 0.000000 13 O 3.606695 3.093282 0.000000 14 O 9.676430 8.422505 6.141433 0.000000 15 O 6.926996 5.138235 3.991341 3.859964 0.000000 16 O 11.024975 9.907274 7.488655 3.567533 6.486930 17 O 7.159743 8.832605 6.448481 9.554301 9.583712 18 N 3.204468 4.301351 2.332203 7.779194 6.256674 19 N 5.072114 5.710358 2.855970 6.186297 5.529095 20 N 6.809602 7.947238 5.190340 7.463664 7.675732 21 N 4.563248 6.324945 4.562033 9.363549 8.386578 22 C 4.558622 3.759376 2.427538 5.756304 2.978023 23 C 2.483248 2.880597 1.418393 7.504606 5.345312 24 C 3.650111 2.451655 1.446123 6.251168 3.287898 25 C 1.401481 2.379319 2.346732 8.313687 5.654771 26 C 2.446224 1.413697 2.395050 7.792072 4.621436 27 C 4.295057 5.367060 2.851991 7.282979 6.319190 28 C 6.310839 7.786483 5.287091 8.495012 8.370922 29 C 4.980274 6.471400 4.181364 8.348359 7.681962 30 C 6.289773 7.075228 4.212082 6.368622 6.406178 31 C 3.478516 5.098048 3.658048 9.032610 7.621354 32 H 9.692150 8.930559 6.179752 3.006759 5.758132 33 H 8.906918 7.746542 5.639985 1.878547 3.053929 34 H 11.050223 9.564434 7.775543 5.233644 6.875575 35 H 11.174888 9.607312 7.625154 2.150509 5.065140 36 H 0.970464 3.652116 4.052887 10.097238 7.589489 37 H 3.617710 0.969845 3.614708 8.316692 4.807493 38 H 5.056624 5.218759 2.272497 5.404080 4.515805 39 H 5.145163 3.995231 3.366157 5.956271 2.752870 40 H 4.265831 4.122306 2.800056 6.471129 4.019426 41 H 2.632592 2.702140 2.087443 7.979810 5.765649 42 H 4.417572 2.552164 2.061493 5.903434 2.662631 43 H 2.077992 3.316858 2.685613 8.233392 5.770349 44 H 2.888913 2.087277 3.308737 8.215418 4.859556 45 H 7.011159 7.529233 4.631950 5.689066 6.093998 46 H 3.233815 4.904317 4.102279 9.743044 8.078274 16 17 18 19 20 16 O 0.000000 17 O 9.855803 0.000000 18 N 8.577960 4.605084 0.000000 19 N 7.435785 4.076975 2.490701 0.000000 20 N 8.272822 2.306534 4.098647 2.382214 0.000000 21 N 9.710004 3.062317 2.255478 3.569608 3.770433 22 C 8.172935 7.610572 4.245381 3.683501 5.909115 23 C 8.581298 6.018303 1.450873 3.187520 5.246524 24 C 8.123122 7.609660 3.531418 3.846266 6.213221 25 C 9.829177 6.691940 2.518660 3.944399 5.935619 26 C 9.586796 7.970818 3.689179 4.673228 6.906488 27 C 8.160382 3.606036 1.374300 1.370667 2.740268 28 C 9.011679 1.217271 3.610283 2.860928 1.431693 29 C 8.903837 2.386784 2.218523 2.416196 2.427025 30 C 7.530761 3.470159 3.659137 1.379947 1.287203 31 C 9.503064 4.272878 1.395890 3.546753 4.501542 32 H 1.981294 8.030108 7.065872 5.630598 6.335323 33 H 5.376348 9.307787 7.390770 5.658383 7.088105 34 H 2.702457 11.113286 8.990342 8.559286 9.789250 35 H 2.978565 11.274502 9.331869 8.035485 9.320170 36 H 11.360097 6.534025 3.075561 4.976158 6.425874 37 H 9.935181 9.659423 5.141167 6.325107 8.632229 38 H 6.940241 5.083059 2.804519 1.014261 3.281461 39 H 8.649516 8.662816 5.276954 4.748983 6.919263 40 H 8.872685 7.051648 4.043042 3.387859 5.424078 41 H 8.736324 6.625686 2.072608 4.110805 6.070854 42 H 7.723078 8.460670 4.320545 4.633227 7.014203 43 H 9.967731 6.204883 2.653410 3.487190 5.330983 44 H 10.321056 8.551013 4.541385 5.260226 7.418529 45 H 7.151593 4.363047 4.542997 2.073645 2.059375 46 H 10.111042 5.193205 2.158273 4.540286 5.580392 21 22 23 24 25 21 N 0.000000 22 C 6.308387 0.000000 23 C 3.633285 3.418024 0.000000 24 C 5.764238 1.528528 2.345122 0.000000 25 C 4.380494 3.221216 1.543850 2.374807 0.000000 26 C 5.775714 2.566194 2.368574 1.546176 1.534178 27 C 2.263268 4.305416 2.554194 4.041248 3.436057 28 C 2.583584 6.417649 4.970979 6.434747 5.686944 29 C 1.383225 5.641750 3.638035 5.383484 4.425527 30 C 4.073904 4.730943 4.538867 5.134599 5.226990 31 C 1.305036 5.587830 2.528098 4.809824 3.338524 32 H 8.105799 6.834230 7.243019 6.930930 8.456944 33 H 9.097199 4.568717 7.017997 5.442874 7.512352 34 H 10.277184 8.818298 8.737434 8.346538 10.028597 35 H 10.928263 7.484495 8.963928 7.726587 9.875760 36 H 3.980716 5.066085 2.809954 4.307327 1.935767 37 H 7.231803 3.889845 3.695015 2.702555 3.232410 38 H 4.351129 2.858416 3.032332 3.104952 3.773244 39 H 7.358911 1.093423 4.326848 2.164343 3.924382 40 H 5.900013 1.092312 3.447067 2.185608 2.988471 41 H 3.959825 4.236427 1.096454 2.914414 2.168939 42 H 6.574791 2.152445 3.074629 1.094330 3.282514 43 H 4.302145 2.987241 2.153309 2.687352 1.101351 44 H 6.521743 2.655414 3.347352 2.213910 2.195550 45 H 5.157022 4.709977 5.218288 5.368186 5.839277 46 H 2.131610 6.116340 2.801103 5.137277 3.469559 26 27 28 29 30 26 C 0.000000 27 C 4.509078 0.000000 28 C 6.883077 2.470157 0.000000 29 C 5.687384 1.383809 1.466040 0.000000 30 C 5.987982 2.324097 2.374482 2.708112 0.000000 31 C 4.693520 2.193807 3.577174 2.136247 4.443978 32 H 8.396942 6.455766 7.162964 7.165296 5.595348 33 H 6.911719 6.868804 8.190713 8.026870 5.884621 34 H 9.636026 8.977989 10.239558 9.786173 9.016343 35 H 9.231698 8.990650 10.252010 10.033233 8.286869 36 H 3.263368 4.059187 5.791581 4.503064 6.074028 37 H 1.952070 6.130240 8.577049 7.302794 7.676311 38 H 4.173056 2.091546 3.867664 3.333513 2.100807 39 H 2.936744 5.392347 7.476629 6.719555 5.725868 40 H 2.748443 3.971697 5.902900 5.199895 4.340014 41 H 2.758883 3.348552 5.658084 4.253073 5.437481 42 H 2.191208 4.875741 7.277497 6.225390 5.892852 43 H 2.151791 3.156680 5.197120 4.112215 4.634951 44 H 1.099732 5.221076 7.475557 6.371881 6.483619 45 H 6.384255 3.283778 3.367750 3.796722 1.090126 46 H 4.777771 3.222438 4.605471 3.193688 5.508767 31 32 33 34 35 31 C 0.000000 32 H 8.017977 0.000000 33 H 8.735098 4.419192 0.000000 34 H 9.812317 4.179401 6.894551 0.000000 35 H 10.521568 3.701769 3.799796 4.119986 0.000000 36 H 3.055368 9.926781 9.332043 11.512955 11.673831 37 H 6.014891 9.090807 7.620127 9.489266 9.384235 38 H 4.075359 5.220105 4.801773 7.998892 7.257423 39 H 6.594521 7.449651 4.602068 9.224260 7.590268 40 H 5.300086 7.374585 5.193230 9.674634 8.327279 41 H 2.710218 7.578448 7.669803 8.565562 9.234969 42 H 5.568517 6.766744 5.247511 7.705053 7.146910 43 H 3.524171 8.448722 7.273687 10.449519 9.963066 44 H 5.518452 9.105789 7.119795 10.468112 9.719602 45 H 5.457059 5.191910 5.120791 8.870125 7.689053 46 H 1.082520 8.754474 9.477499 10.155882 11.120903 36 37 38 39 40 36 H 0.000000 37 H 4.578076 0.000000 38 H 5.151203 5.716005 0.000000 39 H 5.743159 3.882332 3.906526 0.000000 40 H 4.611796 4.418252 2.789602 1.781372 0.000000 41 H 3.058699 3.524559 3.953804 5.042340 4.414464 42 H 5.167800 2.465636 3.798202 2.423088 3.071823 43 H 2.228182 4.060932 3.410565 3.738590 2.401073 44 H 3.653065 2.318809 4.750436 2.698042 2.668527 45 H 6.881782 8.025335 2.362255 5.596681 4.389038 46 H 2.843929 5.843073 4.956988 7.051339 5.894784 41 42 43 44 45 41 H 0.000000 42 H 3.344422 0.000000 43 H 3.051271 3.746389 0.000000 44 H 3.821196 2.806152 2.429914 0.000000 45 H 6.144480 6.039600 5.206153 6.790102 0.000000 46 H 2.599254 5.808191 3.903954 5.626526 6.503391 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.001372 0.472088 0.422232 2 15 0 -1.237704 -1.564296 1.496424 3 15 0 -5.117694 0.742422 -1.335102 4 8 0 -1.601203 -0.286867 0.473498 5 8 0 -3.642195 0.056724 -1.016118 6 8 0 0.314439 -1.252641 1.740569 7 8 0 -2.571557 1.988361 0.277235 8 8 0 -1.893379 -1.125131 2.875262 9 8 0 -6.127224 -0.092993 -0.442835 10 8 0 -5.481102 0.217545 -2.788108 11 8 0 5.038745 -2.342338 -1.151976 12 8 0 2.832134 -3.836487 -1.590354 13 8 0 1.681996 -1.128493 -0.635188 14 8 0 -3.935743 0.090347 1.526439 15 8 0 -1.549825 -2.882172 0.917470 16 8 0 -5.001828 2.211424 -1.136601 17 8 0 4.421829 4.600989 0.482513 18 7 0 3.382658 0.400380 -1.092862 19 7 0 2.099822 1.270810 0.856567 20 7 0 2.722115 3.463581 1.548991 21 7 0 4.704610 2.201920 -1.399584 22 6 0 1.312149 -2.274347 1.472695 23 6 0 2.962674 -0.981886 -1.226972 24 6 0 1.567979 -2.434933 -0.025691 25 6 0 3.856834 -1.996821 -0.482756 26 6 0 2.887163 -3.177221 -0.341002 27 6 0 3.047734 1.324149 -0.132042 28 6 0 3.741555 3.593957 0.552252 29 6 0 3.862388 2.425905 -0.325431 30 6 0 1.996751 2.403902 1.637421 31 6 0 4.399209 1.008759 -1.831110 32 1 0 -3.300691 2.496130 -0.161612 33 1 0 -2.816823 -0.793138 2.749718 34 1 0 -5.274144 0.878180 -3.471463 35 1 0 -5.798469 -0.159254 0.481144 36 1 0 5.686317 -1.635289 -1.001870 37 1 0 2.228696 -4.591882 -1.513919 38 1 0 1.414456 0.524478 0.901155 39 1 0 0.996325 -3.227515 1.905476 40 1 0 2.198074 -1.916101 2.001789 41 1 0 2.944071 -1.230185 -2.294780 42 1 0 0.713324 -2.941937 -0.484025 43 1 0 4.060775 -1.593258 0.521495 44 1 0 3.188756 -3.860635 0.466090 45 1 0 1.215422 2.343391 2.395206 46 1 0 4.843715 0.502012 -2.678147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1711429 0.0713955 0.0609157 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4140.8445630316 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50665976 A.U. after 17 cycles Convg = 0.5255D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001282839 RMS 0.000252861 Step number 65 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.31D-01 RLast= 1.04D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.03869 0.00252 0.00313 0.00461 0.00581 Eigenvalues --- 0.00674 0.00770 0.01003 0.01079 0.01196 Eigenvalues --- 0.01308 0.01483 0.01937 0.02183 0.02266 Eigenvalues --- 0.02326 0.02435 0.02574 0.02772 0.02860 Eigenvalues --- 0.03042 0.03267 0.03639 0.03904 0.04283 Eigenvalues --- 0.04431 0.04882 0.04938 0.05363 0.05431 Eigenvalues --- 0.05495 0.05606 0.05628 0.05877 0.05968 Eigenvalues --- 0.06147 0.06909 0.07509 0.07699 0.08038 Eigenvalues --- 0.08695 0.09796 0.12011 0.12462 0.13041 Eigenvalues --- 0.13802 0.14055 0.14395 0.15117 0.15278 Eigenvalues --- 0.15543 0.15709 0.15871 0.15967 0.16023 Eigenvalues --- 0.16099 0.16123 0.16304 0.16453 0.16607 Eigenvalues --- 0.16922 0.17171 0.17409 0.17758 0.18859 Eigenvalues --- 0.19844 0.20324 0.21058 0.21311 0.22456 Eigenvalues --- 0.22734 0.22808 0.23808 0.24345 0.24876 Eigenvalues --- 0.24945 0.25005 0.25126 0.25482 0.25812 Eigenvalues --- 0.27239 0.27372 0.27722 0.29485 0.31611 Eigenvalues --- 0.32769 0.33924 0.34076 0.34230 0.34309 Eigenvalues --- 0.34326 0.34441 0.36580 0.37991 0.39223 Eigenvalues --- 0.40202 0.40520 0.41715 0.42979 0.44256 Eigenvalues --- 0.45597 0.47035 0.49596 0.50832 0.51096 Eigenvalues --- 0.51505 0.52372 0.54795 0.54963 0.55388 Eigenvalues --- 0.57135 0.58233 0.58804 0.61309 0.64002 Eigenvalues --- 0.66789 0.67174 0.72229 0.75892 0.77391 Eigenvalues --- 0.79794 0.81520 0.91321 0.94048 0.95066 Eigenvalues --- 0.95478 0.97536 0.99265 1.00208 1.00567 Eigenvalues --- 1.02306 1.182991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.038688 Eigenvector: 1 R1 -0.00210 R2 0.02955 R3 -0.01971 R4 -0.00654 R5 -0.02921 R6 -0.01043 R7 0.00842 R8 0.00091 R9 -0.01999 R10 -0.00125 R11 -0.00699 R12 0.00852 R13 0.02660 R14 0.02589 R15 -0.01410 R16 0.00330 R17 -0.00117 R18 -0.00734 R19 0.00287 R20 -0.00627 R21 0.00042 R22 -0.00533 R23 0.01767 R24 -0.00068 R25 0.01862 R26 -0.00493 R27 0.00056 R28 -0.00310 R29 0.00682 R30 -0.00076 R31 -0.00862 R32 -0.00301 R33 -0.00416 R34 0.00124 R35 -0.00373 R36 -0.00245 R37 0.00031 R38 0.00476 R39 -0.00017 R40 -0.01096 R41 -0.00076 R42 -0.00709 R43 0.00937 R44 0.00008 R45 0.00301 R46 -0.00249 R47 -0.00063 R48 -0.00211 A1 -0.04544 A2 0.04255 A3 0.01149 A4 -0.01345 A5 -0.02280 A6 0.02046 A7 0.03350 A8 0.00633 A9 -0.01859 A10 0.00443 A11 -0.02128 A12 0.00431 A13 0.00219 A14 0.01529 A15 0.00583 A16 0.01244 A17 -0.02230 A18 -0.00789 A19 0.10250 A20 -0.01364 A21 -0.00821 A22 0.01109 A23 0.01422 A24 0.00346 A25 -0.00181 A26 0.00367 A27 0.00264 A28 0.00189 A29 -0.00111 A30 -0.00283 A31 -0.00088 A32 -0.00444 A33 -0.00444 A34 0.01474 A35 0.00721 A36 -0.00127 A37 -0.01069 A38 -0.00386 A39 -0.00551 A40 0.00410 A41 0.01166 A42 0.00386 A43 0.01920 A44 0.00335 A45 -0.00610 A46 -0.02583 A47 -0.01159 A48 0.02125 A49 -0.01043 A50 -0.00385 A51 0.00453 A52 0.04475 A53 -0.02819 A54 -0.00771 A55 0.01389 A56 0.00003 A57 0.00259 A58 0.00680 A59 -0.00963 A60 -0.01527 A61 -0.00498 A62 0.01547 A63 0.00541 A64 -0.00085 A65 -0.00408 A66 -0.01103 A67 -0.00506 A68 0.00074 A69 0.00451 A70 0.00142 A71 0.00020 A72 -0.00163 A73 0.00039 A74 0.00175 A75 -0.00200 A76 -0.00268 A77 -0.00447 A78 0.00732 A79 0.00103 A80 -0.00377 A81 0.00250 D1 -0.24223 D2 -0.22767 D3 -0.29381 D4 0.13867 D5 0.16331 D6 0.16445 D7 -0.22898 D8 -0.19084 D9 -0.16325 D10 0.30402 D11 0.31970 D12 0.31729 D13 0.05157 D14 0.03483 D15 0.04115 D16 0.06806 D17 0.10673 D18 0.08463 D19 -0.00461 D20 -0.02379 D21 -0.02667 D22 -0.03803 D23 -0.01701 D24 -0.03342 D25 0.03068 D26 0.01986 D27 0.04495 D28 0.06558 D29 0.07041 D30 0.07062 D31 -0.08074 D32 -0.06259 D33 -0.08066 D34 -0.01359 D35 -0.01852 D36 -0.01872 D37 0.06824 D38 0.04982 D39 0.07396 D40 -0.00513 D41 -0.05073 D42 -0.04202 D43 0.03035 D44 0.02881 D45 0.02737 D46 -0.00932 D47 -0.01087 D48 -0.01230 D49 -0.00584 D50 -0.02275 D51 0.02777 D52 0.01086 D53 0.02679 D54 0.04223 D55 -0.00482 D56 0.01062 D57 -0.05941 D58 -0.04026 D59 -0.02333 D60 -0.00419 D61 0.04189 D62 0.02261 D63 0.00802 D64 -0.01126 D65 0.00751 D66 0.00568 D67 -0.02531 D68 -0.00502 D69 0.01036 D70 -0.05027 D71 -0.00333 D72 -0.01987 D73 0.12489 D74 0.14116 D75 0.14172 D76 0.11548 D77 0.13175 D78 0.13231 D79 0.13120 D80 0.14747 D81 0.14804 D82 -0.01414 D83 -0.02562 D84 -0.00837 D85 -0.00256 D86 -0.01405 D87 0.00320 D88 -0.01949 D89 -0.03097 D90 -0.01372 D91 0.01662 D92 0.03195 D93 0.01665 D94 0.00588 D95 0.02121 D96 0.00592 D97 0.01577 D98 0.03110 D99 0.01581 D100 -0.02649 D101 -0.02641 D102 -0.01617 D103 -0.00568 D104 -0.00560 D105 0.00464 D106 -0.01863 D107 -0.01855 D108 -0.00831 D109 -0.01352 D110 0.04012 D111 -0.02874 D112 0.02490 D113 0.05817 D114 -0.00782 D115 0.06009 D116 -0.00589 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04286 -0.32365 -0.27654 0.55732 Cosine: 0.903 > 0.500 Length: 1.516 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02227814 RMS(Int)= 0.00009581 Iteration 2 RMS(Cart)= 0.00016589 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01120 0.00026 0.00112 -0.00044 0.00068 3.01188 R2 3.07743 -0.00057 -0.00118 -0.00009 -0.00126 3.07617 R3 2.99082 -0.00007 0.00003 0.00041 0.00045 2.99126 R4 2.82705 0.00059 0.00005 0.00014 0.00018 2.82724 R5 3.16795 -0.00085 -0.00160 -0.00001 -0.00161 3.16633 R6 3.02703 0.00038 0.00006 0.00019 0.00025 3.02728 R7 3.00221 -0.00010 0.00058 -0.00062 -0.00004 3.00217 R8 2.78336 -0.00030 -0.00018 -0.00001 -0.00019 2.78317 R9 3.13320 0.00058 0.00121 0.00028 0.00150 3.13470 R10 2.99580 0.00073 0.00090 0.00009 0.00099 2.99680 R11 2.99913 0.00039 0.00036 0.00024 0.00060 2.99973 R12 2.80978 -0.00045 -0.00054 -0.00028 -0.00082 2.80897 R13 2.74568 -0.00083 -0.00191 0.00008 -0.00184 2.74384 R14 1.87269 -0.00040 -0.00045 -0.00071 -0.00116 1.87153 R15 1.86952 0.00037 0.00016 0.00031 0.00047 1.86999 R16 1.85752 -0.00010 -0.00044 -0.00031 -0.00075 1.85678 R17 1.83823 -0.00002 0.00003 -0.00004 -0.00001 1.83823 R18 2.64842 0.00023 0.00044 0.00019 0.00062 2.64904 R19 1.83391 -0.00006 -0.00014 -0.00002 -0.00016 1.83375 R20 2.67150 -0.00004 -0.00006 0.00006 -0.00001 2.67149 R21 1.83274 0.00003 -0.00000 0.00005 0.00005 1.83279 R22 2.68037 0.00030 0.00004 0.00038 0.00042 2.68079 R23 2.73278 -0.00002 -0.00055 -0.00019 -0.00074 2.73203 R24 2.30031 0.00009 0.00013 -0.00003 0.00010 2.30041 R25 2.74175 -0.00011 -0.00028 0.00001 -0.00028 2.74148 R26 2.59705 -0.00015 0.00006 -0.00038 -0.00033 2.59672 R27 2.63785 0.00007 0.00018 0.00001 0.00018 2.63803 R28 2.59019 -0.00003 -0.00015 -0.00002 -0.00017 2.59002 R29 2.60772 0.00031 0.00015 0.00039 0.00053 2.60826 R30 1.91668 -0.00004 -0.00015 -0.00002 -0.00017 1.91650 R31 2.70551 -0.00002 -0.00015 0.00010 -0.00006 2.70545 R32 2.43246 -0.00001 0.00001 -0.00002 -0.00001 2.43245 R33 2.61392 0.00006 0.00011 0.00008 0.00019 2.61411 R34 2.46616 -0.00004 -0.00013 0.00011 -0.00001 2.46615 R35 2.88850 0.00034 0.00084 -0.00012 0.00072 2.88922 R36 2.06627 0.00010 0.00026 0.00002 0.00028 2.06655 R37 2.06417 0.00003 0.00009 -0.00002 0.00007 2.06424 R38 2.91745 0.00004 -0.00028 0.00024 -0.00004 2.91741 R39 2.07200 0.00006 0.00010 0.00004 0.00014 2.07214 R40 2.92185 0.00030 0.00074 0.00021 0.00094 2.92279 R41 2.06798 0.00001 -0.00011 0.00021 0.00010 2.06809 R42 2.89918 0.00010 0.00057 0.00014 0.00071 2.89989 R43 2.08125 -0.00016 -0.00042 -0.00010 -0.00052 2.08073 R44 2.07819 -0.00003 0.00005 -0.00008 -0.00002 2.07817 R45 2.61502 0.00003 0.00014 -0.00018 -0.00004 2.61498 R46 2.77041 0.00000 -0.00006 -0.00001 -0.00007 2.77034 R47 2.06004 -0.00002 -0.00005 0.00002 -0.00004 2.06000 R48 2.04567 0.00006 0.00005 0.00002 0.00006 2.04573 A1 1.82627 0.00031 -0.00033 0.00056 0.00023 1.82650 A2 1.79325 0.00025 -0.00097 -0.00034 -0.00131 1.79195 A3 1.98617 -0.00042 0.00009 -0.00016 -0.00007 1.98610 A4 1.84451 -0.00048 0.00102 -0.00004 0.00099 1.84550 A5 1.91884 0.00063 0.00077 0.00047 0.00124 1.92008 A6 2.07340 -0.00025 -0.00059 -0.00041 -0.00100 2.07240 A7 1.72627 0.00038 -0.00155 0.00100 -0.00055 1.72573 A8 1.80231 -0.00020 0.00015 0.00024 0.00039 1.80271 A9 1.97796 -0.00034 0.00060 -0.00131 -0.00071 1.97725 A10 1.78630 -0.00047 -0.00145 -0.00066 -0.00211 1.78420 A11 2.02565 0.00021 0.00175 -0.00017 0.00157 2.02722 A12 2.09558 0.00038 -0.00000 0.00099 0.00099 2.09657 A13 1.81366 0.00007 -0.00123 0.00034 -0.00088 1.81278 A14 1.81639 -0.00003 -0.00135 -0.00044 -0.00179 1.81460 A15 1.88974 -0.00040 0.00127 -0.00029 0.00098 1.89072 A16 1.76725 0.00004 0.00176 -0.00030 0.00145 1.76871 A17 2.08877 0.00040 0.00003 0.00043 0.00046 2.08924 A18 2.05648 -0.00008 -0.00082 0.00018 -0.00064 2.05584 A19 2.18108 -0.00071 -0.00140 -0.00132 -0.00273 2.17835 A20 1.99833 -0.00110 -0.00042 -0.00166 -0.00209 1.99624 A21 2.09493 0.00070 0.00359 -0.00002 0.00357 2.09850 A22 1.90884 0.00037 0.00166 -0.00010 0.00156 1.91041 A23 1.94751 0.00010 -0.00073 -0.00002 -0.00075 1.94675 A24 1.93008 -0.00029 -0.00009 0.00007 -0.00001 1.93007 A25 1.94963 -0.00007 -0.00064 0.00038 -0.00025 1.94937 A26 1.88521 0.00002 -0.00003 0.00003 0.00000 1.88522 A27 1.89420 -0.00002 -0.00011 0.00008 -0.00003 1.89417 A28 1.91815 0.00008 0.00009 0.00055 0.00064 1.91879 A29 2.25812 0.00020 0.00122 -0.00128 -0.00005 2.25807 A30 2.18603 -0.00021 -0.00094 0.00047 -0.00045 2.18557 A31 1.82789 -0.00000 -0.00004 -0.00002 -0.00006 1.82784 A32 2.01289 -0.00013 0.00011 -0.00046 -0.00035 2.01254 A33 2.12664 0.00017 0.00086 -0.00061 0.00026 2.12690 A34 2.12805 -0.00006 -0.00071 0.00019 -0.00052 2.12753 A35 2.12240 -0.00001 -0.00008 0.00012 0.00005 2.12244 A36 1.83624 -0.00007 -0.00001 -0.00008 -0.00009 1.83615 A37 1.94931 0.00128 0.00360 0.00000 0.00360 1.95291 A38 1.91950 -0.00069 -0.00037 -0.00033 -0.00069 1.91881 A39 1.81008 -0.00024 -0.00028 -0.00004 -0.00032 1.80976 A40 1.92278 -0.00005 -0.00039 -0.00007 -0.00045 1.92233 A41 1.95362 -0.00045 -0.00156 0.00001 -0.00155 1.95207 A42 1.90546 0.00012 -0.00110 0.00043 -0.00066 1.90480 A43 1.89787 0.00010 0.00030 -0.00015 0.00015 1.89802 A44 1.82747 -0.00004 0.00003 0.00048 0.00051 1.82799 A45 1.94722 0.00006 0.00029 0.00030 0.00059 1.94780 A46 1.99776 0.00006 0.00136 -0.00008 0.00128 1.99904 A47 1.88670 -0.00015 -0.00074 -0.00055 -0.00130 1.88541 A48 1.90754 -0.00001 -0.00118 0.00006 -0.00112 1.90641 A49 1.90863 0.00062 0.00158 0.00124 0.00283 1.91146 A50 1.85510 -0.00010 0.00001 -0.00049 -0.00048 1.85462 A51 1.87927 -0.00016 -0.00073 -0.00007 -0.00080 1.87847 A52 1.97484 -0.00071 -0.00344 -0.00077 -0.00421 1.97063 A53 1.90554 0.00027 0.00180 0.00041 0.00221 1.90775 A54 1.93745 0.00011 0.00084 -0.00028 0.00056 1.93801 A55 2.00460 -0.00010 -0.00112 -0.00031 -0.00143 2.00317 A56 1.96867 0.00003 -0.00010 0.00019 0.00009 1.96876 A57 1.94936 -0.00001 -0.00012 -0.00013 -0.00025 1.94911 A58 1.75614 -0.00000 -0.00019 0.00014 -0.00005 1.75609 A59 1.88169 0.00006 0.00069 0.00031 0.00100 1.88269 A60 1.89095 0.00004 0.00098 -0.00017 0.00081 1.89176 A61 1.95077 0.00004 0.00072 0.00015 0.00087 1.95163 A62 1.87733 -0.00012 -0.00031 -0.00000 -0.00032 1.87701 A63 1.94922 -0.00002 -0.00012 -0.00012 -0.00023 1.94899 A64 1.76066 0.00004 -0.00001 -0.00031 -0.00033 1.76033 A65 1.96347 -0.00005 -0.00042 -0.00003 -0.00045 1.96302 A66 1.95262 0.00011 0.00016 0.00032 0.00048 1.95310 A67 2.27397 -0.00005 0.00023 -0.00070 -0.00046 2.27351 A68 1.86920 0.00001 -0.00003 0.00020 0.00017 1.86937 A69 2.13994 0.00004 -0.00026 0.00051 0.00026 2.14020 A70 2.10965 0.00007 0.00006 0.00011 0.00017 2.10982 A71 2.18802 -0.00004 -0.00008 -0.00003 -0.00012 2.18790 A72 1.98551 -0.00002 0.00002 -0.00007 -0.00005 1.98546 A73 1.91564 0.00001 0.00001 -0.00007 -0.00006 1.91558 A74 2.27065 -0.00008 -0.00018 0.00021 0.00003 2.27068 A75 2.09689 0.00007 0.00015 -0.00013 0.00002 2.09691 A76 2.20807 0.00006 -0.00001 0.00004 0.00004 2.20811 A77 1.98374 -0.00004 -0.00000 -0.00019 -0.00020 1.98354 A78 2.09133 -0.00002 0.00002 0.00015 0.00017 2.09150 A79 1.97579 0.00004 0.00008 -0.00003 0.00004 1.97583 A80 2.10463 -0.00010 -0.00027 -0.00020 -0.00046 2.10416 A81 2.20263 0.00006 0.00019 0.00022 0.00041 2.20304 D1 -1.93858 -0.00028 -0.01884 0.01105 -0.00779 -1.94638 D2 2.42102 0.00005 -0.01950 0.01103 -0.00847 2.41255 D3 0.15633 0.00045 -0.01807 0.01191 -0.00616 0.15017 D4 -3.12656 0.00012 0.00407 -0.00311 0.00097 -3.12560 D5 -1.24039 0.00033 0.00325 -0.00328 -0.00002 -1.24042 D6 1.01726 0.00010 0.00375 -0.00351 0.00023 1.01749 D7 2.69937 0.00042 0.00367 0.00656 0.01023 2.70960 D8 0.78950 0.00016 0.00405 0.00609 0.01014 0.79964 D9 -1.37395 -0.00010 0.00256 0.00578 0.00834 -1.36561 D10 -2.55649 0.00010 0.00716 -0.00765 -0.00049 -2.55698 D11 -0.72335 -0.00033 0.00523 -0.00801 -0.00277 -0.72613 D12 1.57128 -0.00023 0.00577 -0.00745 -0.00168 1.56960 D13 -2.18759 0.00012 -0.01079 0.00391 -0.00688 -2.19448 D14 2.24925 0.00033 -0.01022 0.00354 -0.00668 2.24258 D15 -0.06658 0.00007 -0.01026 0.00291 -0.00735 -0.07394 D16 0.81622 -0.00009 0.01142 -0.00171 0.00971 0.82593 D17 2.60317 0.00013 0.00940 -0.00078 0.00862 2.61179 D18 -1.40637 0.00028 0.01046 -0.00087 0.00959 -1.39677 D19 -1.32861 -0.00035 -0.00272 -0.00593 -0.00866 -1.33727 D20 3.11099 -0.00040 -0.00378 -0.00557 -0.00936 3.10163 D21 0.90964 -0.00007 -0.00271 -0.00537 -0.00808 0.90156 D22 0.86281 -0.00022 -0.01183 0.01069 -0.00113 0.86168 D23 2.74324 -0.00022 -0.01306 0.01022 -0.00284 2.74041 D24 -1.24666 0.00000 -0.01252 0.01052 -0.00200 -1.24866 D25 -1.72314 0.00002 -0.02055 0.00339 -0.01716 -1.74030 D26 2.68175 -0.00005 -0.01942 0.00325 -0.01617 2.66558 D27 0.36877 -0.00056 -0.02042 0.00280 -0.01763 0.35114 D28 1.32902 0.00031 -0.00803 0.01086 0.00283 1.33186 D29 -0.81146 -0.00002 -0.00977 0.01118 0.00142 -0.81004 D30 -2.84725 0.00028 -0.00819 0.01085 0.00266 -2.84459 D31 1.39852 0.00004 0.00770 0.00019 0.00789 1.40641 D32 -2.88593 -0.00001 0.00663 0.00029 0.00692 -2.87901 D33 -0.75114 0.00005 0.00775 0.00011 0.00786 -0.74329 D34 -1.23414 0.00002 0.00414 -0.00263 0.00151 -1.23263 D35 3.13180 0.00002 0.00398 -0.00233 0.00165 3.13345 D36 0.98292 -0.00003 0.00406 -0.00265 0.00141 0.98433 D37 -2.54216 -0.00011 -0.00321 0.00524 0.00203 -2.54013 D38 -0.39957 -0.00001 -0.00143 0.00534 0.00391 -0.39565 D39 1.66173 -0.00002 -0.00266 0.00584 0.00318 1.66491 D40 2.08513 -0.00057 -0.00172 -0.00650 -0.00823 2.07691 D41 -0.05228 -0.00001 0.00151 -0.00598 -0.00448 -0.05676 D42 -2.12956 -0.00000 0.00089 -0.00536 -0.00447 -2.13403 D43 0.48926 0.00013 -0.00258 0.00815 0.00558 0.49484 D44 -1.54703 0.00008 -0.00365 0.00770 0.00405 -1.54298 D45 2.60605 0.00017 -0.00249 0.00809 0.00560 2.61165 D46 -2.83731 0.00004 -0.00028 0.00132 0.00104 -2.83627 D47 1.40958 -0.00001 -0.00135 0.00087 -0.00048 1.40910 D48 -0.72052 0.00007 -0.00019 0.00126 0.00107 -0.71945 D49 -0.17235 -0.00010 -0.00033 -0.00416 -0.00450 -0.17685 D50 2.98278 -0.00004 0.00262 -0.00469 -0.00209 2.98069 D51 3.12518 0.00001 -0.00218 0.00153 -0.00064 3.12454 D52 -0.00288 0.00006 0.00077 0.00100 0.00177 -0.00111 D53 -2.98976 0.00000 -0.00251 0.00473 0.00220 -2.98756 D54 0.16800 0.00007 -0.00250 0.00583 0.00331 0.17131 D55 0.00430 -0.00005 -0.00055 -0.00085 -0.00141 0.00290 D56 -3.12113 0.00002 -0.00055 0.00025 -0.00029 -3.12142 D57 -3.10893 0.00013 0.00532 0.00016 0.00547 -3.10346 D58 0.01730 0.00007 0.00197 0.00075 0.00273 0.02003 D59 -0.15292 -0.00002 0.00684 -0.00497 0.00186 -0.15105 D60 2.97332 -0.00009 0.00349 -0.00437 -0.00088 2.97244 D61 -0.04010 -0.00003 -0.00150 -0.00029 -0.00179 -0.04190 D62 3.11167 -0.00007 -0.00229 -0.00049 -0.00278 3.10889 D63 -2.99596 0.00009 -0.00320 0.00493 0.00172 -2.99423 D64 0.15582 0.00006 -0.00399 0.00474 0.00074 0.15656 D65 -3.13876 -0.00007 0.00035 -0.00127 -0.00091 -3.13968 D66 -0.00014 0.00008 0.00186 -0.00084 0.00102 0.00088 D67 0.03163 -0.00005 -0.00049 0.00040 -0.00009 0.03154 D68 -3.12071 -0.00001 0.00035 0.00060 0.00095 -3.11976 D69 0.00179 0.00003 0.00042 0.00034 0.00076 0.00255 D70 -3.13706 0.00006 0.00322 0.00030 0.00352 -3.13354 D71 -0.00379 0.00001 0.00009 0.00033 0.00041 -0.00337 D72 3.12057 -0.00006 0.00008 -0.00085 -0.00078 3.11978 D73 0.77568 0.00028 -0.00994 0.00737 -0.00256 0.77312 D74 2.83978 0.00013 -0.01102 0.00710 -0.00392 2.83587 D75 -1.27637 -0.00003 -0.01103 0.00650 -0.00452 -1.28090 D76 2.91429 0.00025 -0.00817 0.00690 -0.00127 2.91302 D77 -1.30480 0.00009 -0.00926 0.00663 -0.00263 -1.30742 D78 0.86223 -0.00007 -0.00927 0.00603 -0.00323 0.85900 D79 -1.24527 0.00006 -0.01088 0.00741 -0.00348 -1.24875 D80 0.81883 -0.00010 -0.01197 0.00714 -0.00483 0.81400 D81 2.98586 -0.00026 -0.01198 0.00654 -0.00544 2.98042 D82 2.80530 -0.00001 -0.00020 -0.00240 -0.00260 2.80271 D83 0.68613 0.00001 0.00061 -0.00257 -0.00196 0.68417 D84 -1.29244 -0.00006 -0.00063 -0.00254 -0.00317 -1.29561 D85 -1.40150 0.00011 0.00094 -0.00231 -0.00137 -1.40286 D86 2.76251 0.00013 0.00175 -0.00248 -0.00073 2.76179 D87 0.78394 0.00007 0.00052 -0.00245 -0.00194 0.78201 D88 0.71720 -0.00005 0.00003 -0.00304 -0.00301 0.71419 D89 -1.40198 -0.00003 0.00084 -0.00321 -0.00236 -1.40434 D90 2.90264 -0.00009 -0.00040 -0.00318 -0.00358 2.89906 D91 -1.51227 0.00012 -0.00102 0.00421 0.00319 -1.50908 D92 0.47838 0.00002 -0.00110 0.00409 0.00299 0.48137 D93 2.56159 0.00015 -0.00111 0.00427 0.00316 2.56475 D94 2.67595 -0.00016 -0.00098 0.00346 0.00248 2.67843 D95 -1.61659 -0.00026 -0.00107 0.00335 0.00228 -1.61431 D96 0.46662 -0.00013 -0.00107 0.00352 0.00245 0.46908 D97 0.52645 -0.00007 -0.00144 0.00370 0.00225 0.52871 D98 2.51710 -0.00017 -0.00153 0.00358 0.00206 2.51916 D99 -1.68287 -0.00004 -0.00153 0.00376 0.00223 -1.68064 D100 -0.78609 0.00007 0.00254 -0.00080 0.00175 -0.78434 D101 -2.83147 0.00006 0.00186 -0.00081 0.00105 -2.83042 D102 1.36071 0.00004 0.00229 -0.00074 0.00155 1.36226 D103 1.35834 -0.00004 0.00104 -0.00098 0.00006 1.35840 D104 -0.68704 -0.00005 0.00036 -0.00100 -0.00064 -0.68768 D105 -2.77805 -0.00007 0.00079 -0.00093 -0.00014 -2.77819 D106 -2.95334 0.00004 0.00206 -0.00064 0.00142 -2.95192 D107 1.28446 0.00002 0.00138 -0.00066 0.00072 1.28518 D108 -0.80654 0.00001 0.00180 -0.00058 0.00122 -0.80533 D109 0.00080 -0.00006 -0.00077 -0.00087 -0.00163 -0.00084 D110 3.13997 -0.00008 -0.00324 -0.00083 -0.00408 3.13589 D111 -3.12854 -0.00001 0.00190 -0.00134 0.00056 -3.12798 D112 0.01063 -0.00003 -0.00058 -0.00130 -0.00188 0.00874 D113 -0.02557 0.00009 -0.00279 0.00176 -0.00103 -0.02660 D114 3.11900 0.00012 0.00026 0.00172 0.00197 3.12098 D115 3.11915 -0.00007 -0.00438 0.00131 -0.00307 3.11607 D116 -0.01947 -0.00004 -0.00133 0.00127 -0.00007 -0.01953 Item Value Threshold Converged? Maximum Force 0.001283 0.002500 YES RMS Force 0.000253 0.001667 YES Maximum Displacement 0.125186 0.010000 NO RMS Displacement 0.022316 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.897714 0.000000 3 P 2.762328 5.329163 0.000000 4 O 1.593821 1.675550 4.085863 0.000000 5 O 1.627838 3.838771 1.658813 2.550011 0.000000 6 O 3.961790 1.601970 6.552698 2.490417 4.996729 7 O 1.582908 3.980254 3.260112 2.480453 2.559953 8 O 3.127761 1.588681 5.623951 2.560273 4.430516 9 O 3.295472 5.464069 1.585836 4.624221 2.554850 10 O 4.062130 6.293525 1.587389 5.092828 2.557879 11 O 8.677885 6.861010 10.641396 7.150082 9.029753 12 O 7.556142 5.605152 9.221972 6.067791 7.616865 13 O 5.078418 3.649780 7.102714 3.580917 5.481648 14 O 1.496109 3.160684 3.162976 2.588970 2.560296 15 O 3.684083 1.472792 5.564060 2.632083 4.095594 16 O 3.069714 5.940301 1.486441 4.513551 2.551877 17 O 8.469700 8.416094 10.409737 7.734963 9.341012 18 N 6.569671 5.649326 8.516802 5.273049 7.037432 19 N 5.164131 4.413280 7.536305 4.015064 6.135344 20 N 6.520130 6.381735 8.734751 5.793022 7.614939 21 N 8.106476 7.604482 9.927207 7.030899 8.621733 22 C 5.222413 2.648981 7.642806 3.668349 6.020539 23 C 6.374730 5.046486 8.284149 4.933800 6.707783 24 C 5.448978 3.316713 7.536381 3.874743 5.877892 25 C 7.356746 5.485507 9.440760 5.808273 7.810453 26 C 6.986232 4.802269 8.994618 5.414883 7.342169 27 C 6.128835 5.412135 8.262884 4.949714 6.853987 28 C 7.408964 7.217705 9.460531 6.583072 8.303209 29 C 7.166880 6.718953 9.175598 6.141805 7.883278 30 C 5.459352 5.102508 7.840343 4.609580 6.615358 31 C 7.764585 7.034043 9.542816 6.562023 8.144703 32 H 2.128585 4.842761 2.787798 3.323547 2.613531 33 H 2.657036 2.158138 4.936920 2.633167 3.954002 34 H 4.527913 6.863906 2.146498 5.521072 3.067445 35 H 2.872961 4.877598 2.139159 4.201275 2.633210 36 H 9.065029 7.363152 11.089563 7.565964 9.500061 37 H 7.564451 5.515801 9.128205 6.121792 7.548578 38 H 4.427488 3.416936 6.886675 3.134845 5.406069 39 H 5.646515 2.817044 7.985298 4.179749 6.399002 40 H 5.934737 3.491053 8.470569 4.407539 6.866170 41 H 6.786696 5.668642 8.392884 5.429996 6.865146 42 H 5.150935 3.118115 6.980499 3.673548 5.344340 43 H 7.360500 5.385393 9.658224 5.812190 8.032998 44 H 7.565946 5.095165 9.687069 5.985600 8.032945 45 H 4.968270 4.676487 7.461007 4.264413 6.304309 46 H 8.452219 7.664069 10.074026 7.227838 8.673810 6 7 8 9 10 6 O 0.000000 7 O 4.574551 0.000000 8 O 2.483588 4.100341 0.000000 9 O 6.902050 4.188530 5.486545 0.000000 10 O 7.501316 4.576474 6.845364 2.454506 0.000000 11 O 5.641751 8.889615 8.104376 11.430678 10.977458 12 O 4.913382 8.195461 7.052206 9.810234 9.377072 13 O 2.750198 5.374770 5.018741 7.891811 7.609524 14 O 4.460961 2.649781 2.731853 2.958180 4.587221 15 O 2.610589 5.013477 2.653608 5.526872 6.239049 16 O 6.961214 2.816771 6.062846 2.657168 2.632414 17 O 7.252142 7.438643 8.837550 11.555554 11.257207 18 N 4.489098 6.326207 6.773716 9.550151 9.023191 19 N 3.207466 4.742593 5.063845 8.422706 8.442879 20 N 5.289317 5.595324 6.622683 9.706942 9.767472 21 N 6.403385 7.475426 8.530388 11.112880 10.453688 22 C 1.451977 5.888691 3.679056 7.990413 8.406493 23 C 3.987388 6.482568 6.361746 9.182972 8.686615 24 C 2.470091 6.082394 4.705925 8.068080 8.043039 25 C 4.243842 7.615088 6.710800 10.177561 9.890099 26 C 3.827185 7.558927 6.115648 9.546684 9.387738 27 C 4.191714 5.670283 6.273920 9.282179 8.979240 28 C 6.045191 6.492934 7.692849 10.557300 10.323902 29 C 5.505858 6.469353 7.472148 10.292558 9.882250 30 C 4.017111 4.740336 5.377670 8.716297 8.903119 31 C 5.875422 7.364410 8.140192 10.682602 9.956823 32 H 5.540166 0.990373 4.919043 3.851464 4.103143 33 H 3.321961 3.723599 0.989557 4.663017 6.238140 34 H 7.941828 4.748055 7.474588 3.291625 0.972748 35 H 6.337376 3.891909 4.688849 0.982564 3.307156 36 H 6.037701 9.123103 8.521013 11.943066 11.483432 37 H 5.044784 8.374127 6.958037 9.585442 9.232760 38 H 2.246965 4.277745 4.182557 7.670747 7.797638 39 H 2.094554 6.523743 3.697447 8.134641 8.724938 40 H 2.013028 6.395587 4.251185 8.869058 9.303229 41 H 4.822091 6.924561 7.092529 9.357469 8.595935 42 H 2.828719 6.000787 4.635741 7.432203 7.358836 43 H 3.947216 7.542461 6.408266 10.347664 10.269018 44 H 4.080630 8.220884 6.247180 10.104134 10.148199 45 H 3.754927 4.289683 4.659274 8.195252 8.662122 46 H 6.564535 8.144104 8.881547 11.227464 10.339862 11 12 13 14 15 11 O 0.000000 12 O 2.700137 0.000000 13 O 3.606460 3.091832 0.000000 14 O 9.685075 8.443656 6.155472 0.000000 15 O 6.938471 5.158355 3.995870 3.850034 0.000000 16 O 11.052682 9.953954 7.510088 3.558436 6.483308 17 O 7.161397 8.832869 6.449428 9.536719 9.571219 18 N 3.205174 4.301512 2.332386 7.786139 6.257260 19 N 5.071157 5.709007 2.857322 6.174626 5.517147 20 N 6.810964 7.947016 5.191453 7.437732 7.658742 21 N 4.563251 6.324990 4.562553 9.366192 8.384341 22 C 4.554706 3.758636 2.429962 5.754954 2.984524 23 C 2.482372 2.880575 1.418614 7.518679 5.352614 24 C 3.650714 2.452791 1.445730 6.260407 3.297453 25 C 1.401812 2.379350 2.347346 8.319715 5.663565 26 C 2.446887 1.413693 2.394717 7.801396 4.634931 27 C 4.294362 5.366433 2.853297 7.280550 6.313292 28 C 6.311724 7.786367 5.288165 8.479187 8.358740 29 C 4.980055 6.471077 4.182398 8.343446 7.675084 30 C 6.290516 7.074633 4.213338 6.343303 6.388675 31 C 3.478866 5.098333 3.658056 9.041498 7.623176 32 H 9.717044 8.973579 6.207088 3.003680 5.757009 33 H 8.908083 7.759905 5.652788 1.879567 3.050636 34 H 11.096109 9.635944 7.800013 5.235678 6.896611 35 H 11.187706 9.631008 7.636287 2.158324 5.053847 36 H 0.970381 3.652217 4.055319 10.103671 7.598557 37 H 3.617783 0.969872 3.612230 8.338963 4.830064 38 H 5.055720 5.217357 2.273924 5.394907 4.503703 39 H 5.142164 3.994766 3.367656 5.952412 2.762160 40 H 4.256165 4.116034 2.803373 6.467912 4.025442 41 H 2.629143 2.702682 2.088100 8.005819 5.779533 42 H 4.419132 2.554836 2.060613 5.921157 2.677383 43 H 2.077891 3.316942 2.688521 8.230931 5.775614 44 H 2.890600 2.087102 3.308936 8.217470 4.871853 45 H 7.012387 7.528542 4.632890 5.652066 6.071611 46 H 3.234612 4.904631 4.101291 9.756965 8.083447 16 17 18 19 20 16 O 0.000000 17 O 9.816047 0.000000 18 N 8.591198 4.605038 0.000000 19 N 7.411594 4.077282 2.490198 0.000000 20 N 8.218067 2.306666 4.098356 2.382487 0.000000 21 N 9.714486 3.062303 2.255584 3.569639 3.770424 22 C 8.174166 7.607335 4.243006 3.680010 5.906403 23 C 8.608712 6.018137 1.450727 3.186942 5.246307 24 C 8.143026 7.608591 3.530934 3.843755 6.211549 25 C 9.849645 6.692865 2.519553 3.942997 5.936201 26 C 9.613286 7.971472 3.689704 4.671588 6.906602 27 C 8.153636 3.606021 1.374127 1.370580 2.740165 28 C 8.976432 1.217325 3.610189 2.861162 1.431664 29 C 8.891831 2.386725 2.218510 2.416270 2.426926 30 C 7.479976 3.470280 3.658757 1.380230 1.287199 31 C 9.521198 4.272824 1.395987 3.546495 4.501365 32 H 1.980827 7.995704 7.083597 5.611125 6.283967 33 H 5.367458 9.294139 7.394767 5.650109 7.069793 34 H 2.698795 11.057867 9.000343 8.530778 9.725255 35 H 2.979699 11.256840 9.338778 8.023878 9.294274 36 H 11.384693 6.538658 3.080613 4.977078 6.429408 37 H 9.984001 9.659069 5.140646 6.323054 8.631256 38 H 6.920422 5.083071 2.803955 1.014169 3.281343 39 H 8.650613 8.659979 5.275118 4.745509 6.916661 40 H 8.869030 7.051749 4.040295 3.389389 5.427319 41 H 8.783536 6.624499 2.071592 4.111088 6.070390 42 H 7.755289 8.459581 4.320841 4.630868 7.011953 43 H 9.973513 6.206432 2.654877 3.486663 5.332829 44 H 10.339367 8.552499 4.542404 5.258547 7.419322 45 H 7.082398 4.363244 4.542425 2.073747 2.059456 46 H 10.141120 5.193402 2.158108 4.539815 5.580243 21 22 23 24 25 21 N 0.000000 22 C 6.304860 0.000000 23 C 3.632943 3.416645 0.000000 24 C 5.763602 1.528908 2.345507 0.000000 25 C 4.380562 3.216949 1.543827 2.375163 0.000000 26 C 5.775899 2.563356 2.368793 1.546676 1.534554 27 C 2.263282 4.301964 2.553877 4.039792 3.435209 28 C 2.583660 6.414195 4.970754 6.433375 5.687244 29 C 1.383326 5.637970 3.637723 5.382247 4.425113 30 C 4.073889 4.728500 4.538624 5.132602 5.227067 31 C 1.305029 5.584938 2.527757 4.809585 3.339134 32 H 8.114417 6.836147 7.273154 6.952558 8.476481 33 H 9.096940 4.566787 7.027383 5.449910 7.512595 34 H 10.271074 8.838539 8.770137 8.382521 10.065164 35 H 10.931875 7.485312 8.978221 7.735500 9.884857 36 H 3.985101 5.060503 2.812490 4.308098 1.936001 37 H 7.231377 3.889974 3.694461 2.703048 3.232563 38 H 4.351073 2.856303 3.031928 3.102282 3.771965 39 H 7.355954 1.093571 4.325867 2.164462 3.921034 40 H 5.895995 1.092347 3.443360 2.184872 2.979309 41 H 3.958206 4.237386 1.096529 2.916771 2.168149 42 H 6.575194 2.154441 3.076256 1.094385 3.283747 43 H 4.301966 2.982730 2.153837 2.688496 1.101077 44 H 6.522366 2.650986 3.347736 2.214024 2.196217 45 H 5.156925 4.708612 5.217957 5.365971 5.839700 46 H 2.131850 6.113623 2.800390 5.137168 3.470592 26 27 28 29 30 26 C 0.000000 27 C 4.508295 0.000000 28 C 6.883149 2.470120 0.000000 29 C 5.687022 1.383788 1.466002 0.000000 30 C 5.987566 2.324008 2.374483 2.708048 0.000000 31 C 4.694103 2.193702 3.577140 2.136249 4.443756 32 H 8.421749 6.454202 7.132525 7.158192 5.547157 33 H 6.915396 6.866205 8.178430 8.021823 5.867172 34 H 9.684779 8.964660 10.191456 9.763363 8.960275 35 H 9.243503 8.988301 10.236349 10.028829 8.262039 36 H 3.263219 4.061374 5.795247 4.506110 6.076552 37 H 1.952069 6.129019 8.576298 7.301922 7.674929 38 H 4.171334 2.091537 3.867641 3.333509 2.100693 39 H 2.934273 5.389243 7.473483 6.716182 5.723335 40 H 2.740944 3.970014 5.902899 5.197509 4.344526 41 H 2.759597 3.348439 5.657295 4.252302 5.437521 42 H 2.192093 4.875005 7.276221 6.224874 5.890190 43 H 2.152519 3.156197 5.197993 4.111852 4.636445 44 H 1.099719 5.220404 7.476173 6.371781 6.483635 45 H 6.383968 3.283593 3.367779 3.796614 1.090107 46 H 4.778606 3.222226 4.605595 3.193808 5.508441 31 32 33 34 35 31 C 0.000000 32 H 8.039509 0.000000 33 H 8.739499 4.410854 0.000000 34 H 9.824634 4.177490 6.905067 0.000000 35 H 10.531375 3.713020 3.809387 4.119174 0.000000 36 H 3.061142 9.948567 9.330163 11.553602 11.685364 37 H 6.014659 9.135054 7.635041 9.567037 9.408801 38 H 4.075035 5.206008 4.796919 7.977164 7.247333 39 H 6.592271 7.450187 4.597014 9.250645 7.589331 40 H 5.295651 7.370985 5.188792 9.688926 8.327459 41 H 2.708149 7.627197 7.688719 8.618012 9.261305 42 H 5.569419 6.800632 5.262803 7.755056 7.162558 43 H 3.524616 8.453577 7.266641 10.471583 9.964576 44 H 5.519564 9.121136 7.115971 10.514022 9.725565 45 H 5.456688 5.122908 5.096035 8.800126 7.653436 46 H 1.082553 8.786335 9.485137 10.182823 11.136254 36 37 38 39 40 36 H 0.000000 37 H 4.578273 0.000000 38 H 5.151921 5.713794 0.000000 39 H 5.737851 3.882846 3.904049 0.000000 40 H 4.600014 4.413352 2.793962 1.781103 0.000000 41 H 3.059657 3.524817 3.954701 5.043591 4.411493 42 H 5.169966 2.467040 3.795397 2.424073 3.072316 43 H 2.225840 4.061426 3.410584 3.735150 2.391917 44 H 3.652017 2.319066 4.748608 2.693496 2.659115 45 H 6.884416 8.023757 2.361871 5.594971 4.396901 46 H 2.851382 5.842875 4.956319 7.049338 5.889424 41 42 43 44 45 41 H 0.000000 42 H 3.349100 0.000000 43 H 3.050741 3.747816 0.000000 44 H 3.821745 2.805863 2.430955 0.000000 45 H 6.144506 6.035978 5.208547 6.790459 0.000000 46 H 2.595811 5.809320 3.904705 5.628115 6.502838 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.005371 0.451165 0.424974 2 15 0 -1.230858 -1.583594 1.477402 3 15 0 -5.119381 0.740504 -1.329364 4 8 0 -1.599798 -0.299089 0.466759 5 8 0 -3.639971 0.056390 -1.021156 6 8 0 0.319922 -1.266529 1.724101 7 8 0 -2.583635 1.972364 0.307964 8 8 0 -1.885383 -1.159024 2.861326 9 8 0 -6.126361 -0.125106 -0.462422 10 8 0 -5.470091 0.249725 -2.797676 11 8 0 5.074225 -2.307401 -1.129414 12 8 0 2.889091 -3.824594 -1.592072 13 8 0 1.698862 -1.130497 -0.651527 14 8 0 -3.938842 0.045758 1.521614 15 8 0 -1.538843 -2.896839 0.886093 16 8 0 -5.015512 2.204556 -1.094269 17 8 0 4.361590 4.629434 0.500948 18 7 0 3.387859 0.417945 -1.087004 19 7 0 2.075492 1.271393 0.849593 20 7 0 2.662421 3.472495 1.547382 21 7 0 4.694827 2.233326 -1.376635 22 6 0 1.324923 -2.279761 1.456570 23 6 0 2.985807 -0.968997 -1.226120 24 6 0 1.592036 -2.436463 -0.040645 25 6 0 3.881675 -1.974940 -0.471865 26 6 0 2.922391 -3.165618 -0.341804 27 6 0 3.033963 1.336220 -0.127966 28 6 0 3.693122 3.614017 0.563875 29 6 0 3.838475 2.447054 -0.311472 30 6 0 1.948737 2.404283 1.627751 31 6 0 4.406539 1.037665 -1.812966 32 1 0 -3.316912 2.486418 -0.114990 33 1 0 -2.813356 -0.837214 2.740800 34 1 0 -5.278314 0.934766 -3.461136 35 1 0 -5.800193 -0.213391 0.460212 36 1 0 5.714930 -1.597089 -0.966339 37 1 0 2.291490 -4.585411 -1.523635 38 1 0 1.397589 0.517939 0.885555 39 1 0 1.013640 -3.236252 1.885671 40 1 0 2.206051 -1.917385 1.990908 41 1 0 2.984903 -1.216507 -2.294349 42 1 0 0.746954 -2.952331 -0.506901 43 1 0 4.071310 -1.570116 0.534378 44 1 0 3.221230 -3.846636 0.468314 45 1 0 1.157766 2.335441 2.374718 46 1 0 4.864821 0.536578 -2.656062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1711836 0.0715119 0.0608692 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4141.2136845327 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50671545 A.U. after 11 cycles Convg = 0.8076D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000682816 RMS 0.000144079 Step number 66 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.16D+00 RLast= 5.41D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -0.04635 0.00291 0.00338 0.00416 0.00471 Eigenvalues --- 0.00681 0.00753 0.00991 0.01085 0.01176 Eigenvalues --- 0.01307 0.01481 0.01914 0.02092 0.02262 Eigenvalues --- 0.02327 0.02435 0.02557 0.02770 0.02846 Eigenvalues --- 0.02963 0.03162 0.03268 0.03640 0.04268 Eigenvalues --- 0.04362 0.04815 0.04926 0.05358 0.05390 Eigenvalues --- 0.05497 0.05595 0.05654 0.05868 0.05963 Eigenvalues --- 0.06091 0.06915 0.07529 0.07668 0.07966 Eigenvalues --- 0.08594 0.09782 0.12030 0.12509 0.13121 Eigenvalues --- 0.13846 0.13945 0.14612 0.15152 0.15303 Eigenvalues --- 0.15583 0.15703 0.15902 0.15967 0.15999 Eigenvalues --- 0.16050 0.16110 0.16145 0.16312 0.16543 Eigenvalues --- 0.16719 0.17179 0.17258 0.17709 0.18398 Eigenvalues --- 0.19857 0.20320 0.20951 0.21639 0.21897 Eigenvalues --- 0.22618 0.22821 0.23788 0.24329 0.24812 Eigenvalues --- 0.24922 0.25007 0.25108 0.25474 0.26216 Eigenvalues --- 0.27095 0.27636 0.27946 0.29021 0.30665 Eigenvalues --- 0.32026 0.33924 0.34073 0.34157 0.34242 Eigenvalues --- 0.34322 0.34400 0.34676 0.37894 0.38916 Eigenvalues --- 0.39724 0.40308 0.41651 0.42207 0.44151 Eigenvalues --- 0.45124 0.45608 0.49587 0.50891 0.51084 Eigenvalues --- 0.51487 0.51740 0.54104 0.55030 0.55986 Eigenvalues --- 0.56591 0.57798 0.58689 0.61307 0.63200 Eigenvalues --- 0.66352 0.68225 0.72638 0.75255 0.77308 Eigenvalues --- 0.79424 0.81506 0.90309 0.91872 0.95086 Eigenvalues --- 0.95461 0.97487 0.99129 1.00250 1.00298 Eigenvalues --- 1.02262 1.161591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.046354 Eigenvector: 1 R1 -0.00322 R2 0.03180 R3 -0.02093 R4 -0.00609 R5 -0.04947 R6 -0.00558 R7 0.00522 R8 0.00021 R9 -0.00924 R10 0.00400 R11 0.00100 R12 0.00537 R13 0.01936 R14 0.02758 R15 -0.00582 R16 -0.00633 R17 -0.00039 R18 -0.00612 R19 0.00170 R20 -0.01168 R21 0.00050 R22 -0.00562 R23 0.01171 R24 -0.00042 R25 0.01728 R26 -0.00668 R27 0.00224 R28 -0.00500 R29 0.01090 R30 -0.00014 R31 -0.00802 R32 -0.00335 R33 -0.00189 R34 0.00085 R35 0.00273 R36 -0.00197 R37 0.00024 R38 0.00569 R39 0.00127 R40 -0.00345 R41 0.00019 R42 -0.00136 R43 0.00817 R44 0.00035 R45 0.00226 R46 -0.00348 R47 0.00124 R48 -0.00212 A1 -0.04544 A2 0.03883 A3 0.00550 A4 -0.00895 A5 -0.01716 A6 0.02033 A7 0.03445 A8 0.00238 A9 -0.02165 A10 -0.00185 A11 -0.02059 A12 0.01400 A13 0.00499 A14 0.00601 A15 0.00929 A16 0.01784 A17 -0.02485 A18 -0.00852 A19 0.09461 A20 -0.03493 A21 0.01297 A22 0.01979 A23 0.00986 A24 0.01425 A25 -0.00209 A26 0.00515 A27 0.00516 A28 0.00870 A29 -0.00600 A30 -0.00003 A31 -0.00154 A32 -0.00680 A33 -0.00157 A34 0.01264 A35 0.00801 A36 -0.00193 A37 0.00762 A38 -0.00283 A39 -0.01486 A40 -0.00074 A41 0.00697 A42 0.00311 A43 0.01930 A44 0.00131 A45 -0.00152 A46 -0.01927 A47 -0.01599 A48 0.01686 A49 0.00429 A50 -0.00683 A51 0.00137 A52 0.02481 A53 -0.02001 A54 -0.00385 A55 0.00794 A56 0.00385 A57 0.00325 A58 0.00799 A59 -0.00721 A60 -0.01730 A61 0.00041 A62 0.01783 A63 0.00495 A64 -0.00436 A65 -0.00780 A66 -0.01105 A67 -0.00937 A68 0.00221 A69 0.00730 A70 0.00201 A71 0.00022 A72 -0.00223 A73 -0.00020 A74 0.00268 A75 -0.00221 A76 -0.00295 A77 -0.00707 A78 0.01019 A79 0.00146 A80 -0.00926 A81 0.00749 D1 -0.24788 D2 -0.23692 D3 -0.29592 D4 0.13424 D5 0.15640 D6 0.16424 D7 -0.19383 D8 -0.15585 D9 -0.13962 D10 0.30187 D11 0.31030 D12 0.31518 D13 0.06177 D14 0.05042 D15 0.04865 D16 0.10286 D17 0.13960 D18 0.12005 D19 -0.01555 D20 -0.03843 D21 -0.03696 D22 -0.05580 D23 -0.04217 D24 -0.05640 D25 -0.01153 D26 -0.02440 D27 -0.00021 D28 0.07268 D29 0.07038 D30 0.07591 D31 -0.06831 D32 -0.04998 D33 -0.06739 D34 -0.01164 D35 -0.01632 D36 -0.01780 D37 0.07177 D38 0.06000 D39 0.08006 D40 -0.03484 D41 -0.06302 D42 -0.05564 D43 0.05215 D44 0.04909 D45 0.05213 D46 -0.00882 D47 -0.01188 D48 -0.00884 D49 -0.02250 D50 -0.03331 D51 0.02867 D52 0.01786 D53 0.03802 D54 0.05641 D55 -0.01108 D56 0.00731 D57 -0.05379 D58 -0.04159 D59 -0.02777 D60 -0.01556 D61 0.04376 D62 0.02270 D63 0.01942 D64 -0.00164 D65 0.00160 D66 0.00427 D67 -0.02573 D68 -0.00357 D69 0.01228 D70 -0.04803 D71 -0.00060 D72 -0.02043 D73 0.12428 D74 0.13417 D75 0.13182 D76 0.12540 D77 0.13529 D78 0.13294 D79 0.13356 D80 0.14345 D81 0.14110 D82 -0.01635 D83 -0.03022 D84 -0.01207 D85 -0.00240 D86 -0.01627 D87 0.00189 D88 -0.02374 D89 -0.03761 D90 -0.01946 D91 0.02198 D92 0.04027 D93 0.02124 D94 0.00675 D95 0.02505 D96 0.00602 D97 0.01765 D98 0.03595 D99 0.01692 D100 -0.01961 D101 -0.02484 D102 -0.00825 D103 -0.00329 D104 -0.00852 D105 0.00807 D106 -0.01373 D107 -0.01896 D108 -0.00237 D109 -0.01931 D110 0.03405 D111 -0.02893 D112 0.02443 D113 0.06434 D114 -0.00130 D115 0.06153 D116 -0.00411 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.86144 -0.03667 -1.55598 0.44905 0.28216 Cosine: 0.925 > 0.500 Length: 0.892 GDIIS step was calculated using 5 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04765661 RMS(Int)= 0.00020526 Iteration 2 RMS(Cart)= 0.00051040 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01188 0.00029 0.00012 0.00044 0.00056 3.01244 R2 3.07617 -0.00021 -0.00317 0.00162 -0.00154 3.07462 R3 2.99126 -0.00023 0.00092 -0.00084 0.00007 2.99133 R4 2.82724 0.00042 0.00083 0.00019 0.00101 2.82825 R5 3.16633 -0.00043 -0.00153 -0.00083 -0.00237 3.16396 R6 3.02728 0.00020 0.00086 0.00039 0.00125 3.02853 R7 3.00217 0.00003 -0.00078 0.00013 -0.00065 3.00153 R8 2.78317 -0.00022 -0.00000 -0.00019 -0.00020 2.78298 R9 3.13470 0.00042 0.00345 -0.00019 0.00327 3.13797 R10 2.99680 0.00033 -0.00003 0.00063 0.00060 2.99740 R11 2.99973 0.00014 0.00072 0.00033 0.00104 3.00077 R12 2.80897 -0.00008 -0.00127 0.00037 -0.00090 2.80806 R13 2.74384 -0.00068 -0.00102 -0.00049 -0.00151 2.74232 R14 1.87153 -0.00011 -0.00204 0.00076 -0.00128 1.87025 R15 1.86999 0.00009 0.00096 0.00015 0.00111 1.87110 R16 1.85678 0.00018 -0.00077 0.00037 -0.00040 1.85637 R17 1.83823 -0.00002 -0.00012 0.00006 -0.00006 1.83817 R18 2.64904 0.00011 0.00068 0.00013 0.00080 2.64985 R19 1.83375 -0.00002 -0.00026 0.00008 -0.00018 1.83357 R20 2.67149 -0.00009 0.00038 -0.00050 -0.00013 2.67137 R21 1.83279 0.00000 0.00000 0.00004 0.00005 1.83284 R22 2.68079 0.00022 0.00000 0.00024 0.00024 2.68104 R23 2.73203 0.00004 -0.00144 0.00003 -0.00141 2.73063 R24 2.30041 0.00003 0.00006 -0.00012 -0.00006 2.30035 R25 2.74148 0.00002 -0.00088 0.00023 -0.00065 2.74083 R26 2.59672 0.00008 0.00013 -0.00045 -0.00031 2.59641 R27 2.63803 0.00007 0.00012 0.00021 0.00034 2.63837 R28 2.59002 0.00004 0.00047 -0.00008 0.00040 2.59042 R29 2.60826 0.00015 0.00066 0.00061 0.00128 2.60954 R30 1.91650 0.00003 -0.00010 0.00026 0.00017 1.91667 R31 2.70545 -0.00004 0.00009 0.00006 0.00014 2.70559 R32 2.43245 -0.00004 -0.00023 -0.00015 -0.00037 2.43208 R33 2.61411 0.00001 0.00019 0.00017 0.00034 2.61445 R34 2.46615 -0.00010 -0.00011 -0.00003 -0.00015 2.46600 R35 2.88922 0.00006 -0.00015 -0.00043 -0.00058 2.88864 R36 2.06655 0.00005 0.00013 0.00005 0.00018 2.06673 R37 2.06424 0.00002 0.00006 0.00004 0.00011 2.06434 R38 2.91741 -0.00001 0.00003 0.00009 0.00012 2.91753 R39 2.07214 0.00000 0.00017 -0.00006 0.00012 2.07226 R40 2.92279 0.00011 0.00156 0.00009 0.00165 2.92444 R41 2.06809 -0.00001 0.00022 -0.00000 0.00021 2.06830 R42 2.89989 -0.00004 0.00060 -0.00016 0.00045 2.90033 R43 2.08073 -0.00006 -0.00085 0.00026 -0.00059 2.08014 R44 2.07817 -0.00001 -0.00009 -0.00001 -0.00011 2.07806 R45 2.61498 0.00004 0.00005 -0.00029 -0.00024 2.61474 R46 2.77034 -0.00000 -0.00011 -0.00005 -0.00016 2.77018 R47 2.06000 -0.00002 -0.00001 0.00009 0.00008 2.06008 R48 2.04573 0.00003 0.00006 0.00001 0.00007 2.04580 A1 1.82650 0.00013 0.00219 -0.00082 0.00137 1.82787 A2 1.79195 0.00024 -0.00127 0.00112 -0.00015 1.79179 A3 1.98610 -0.00032 -0.00050 -0.00117 -0.00168 1.98442 A4 1.84550 -0.00033 0.00168 -0.00116 0.00052 1.84602 A5 1.92008 0.00039 0.00070 0.00123 0.00193 1.92201 A6 2.07240 -0.00009 -0.00222 0.00058 -0.00164 2.07075 A7 1.72573 0.00033 0.00111 0.00171 0.00283 1.72855 A8 1.80271 -0.00017 0.00021 -0.00056 -0.00034 1.80237 A9 1.97725 -0.00018 -0.00143 -0.00050 -0.00193 1.97532 A10 1.78420 -0.00013 -0.00267 0.00035 -0.00232 1.78188 A11 2.02722 -0.00004 0.00117 -0.00152 -0.00034 2.02688 A12 2.09657 0.00021 0.00145 0.00079 0.00224 2.09881 A13 1.81278 0.00003 -0.00158 0.00094 -0.00064 1.81213 A14 1.81460 0.00006 -0.00184 0.00018 -0.00166 1.81294 A15 1.89072 -0.00025 0.00060 -0.00062 -0.00002 1.89070 A16 1.76871 -0.00003 0.00152 -0.00012 0.00139 1.77010 A17 2.08924 0.00029 0.00090 0.00088 0.00179 2.09102 A18 2.05584 -0.00010 -0.00018 -0.00108 -0.00126 2.05458 A19 2.17835 -0.00031 -0.00511 0.00124 -0.00388 2.17448 A20 1.99624 -0.00041 -0.00225 0.00001 -0.00224 1.99400 A21 2.09850 -0.00022 0.00115 -0.00322 -0.00206 2.09644 A22 1.91041 0.00008 0.00161 -0.00021 0.00140 1.91180 A23 1.94675 0.00004 -0.00087 -0.00034 -0.00121 1.94554 A24 1.93007 -0.00036 -0.00040 -0.00154 -0.00195 1.92812 A25 1.94937 -0.00015 -0.00020 -0.00092 -0.00112 1.94825 A26 1.88522 0.00001 0.00001 0.00005 0.00006 1.88528 A27 1.89417 -0.00002 -0.00067 0.00027 -0.00040 1.89378 A28 1.91879 0.00000 0.00059 0.00011 0.00069 1.91948 A29 2.25807 0.00034 -0.00034 -0.00126 -0.00169 2.25638 A30 2.18557 -0.00031 -0.00121 0.00036 -0.00095 2.18463 A31 1.82784 -0.00004 -0.00015 -0.00003 -0.00022 1.82762 A32 2.01254 -0.00005 -0.00031 -0.00073 -0.00107 2.01147 A33 2.12690 0.00016 0.00102 0.00023 0.00115 2.12805 A34 2.12753 -0.00012 -0.00279 -0.00026 -0.00313 2.12440 A35 2.12244 -0.00001 -0.00018 0.00029 0.00011 2.12256 A36 1.83615 -0.00002 -0.00001 -0.00011 -0.00012 1.83603 A37 1.95291 0.00036 0.00268 -0.00048 0.00219 1.95510 A38 1.91881 -0.00031 -0.00086 -0.00041 -0.00127 1.91755 A39 1.80976 0.00006 0.00010 0.00107 0.00117 1.81093 A40 1.92233 -0.00002 -0.00035 -0.00088 -0.00122 1.92111 A41 1.95207 -0.00013 -0.00130 0.00066 -0.00063 1.95144 A42 1.90480 0.00003 -0.00032 0.00015 -0.00017 1.90462 A43 1.89802 0.00025 -0.00001 0.00069 0.00067 1.89869 A44 1.82799 0.00001 0.00093 0.00084 0.00177 1.82975 A45 1.94780 -0.00009 0.00103 -0.00046 0.00057 1.94838 A46 1.99904 -0.00014 0.00153 -0.00072 0.00081 1.99984 A47 1.88541 -0.00007 -0.00158 -0.00062 -0.00220 1.88320 A48 1.90641 0.00004 -0.00174 0.00030 -0.00144 1.90498 A49 1.91146 0.00029 0.00309 0.00130 0.00440 1.91585 A50 1.85462 -0.00007 0.00003 0.00025 0.00028 1.85490 A51 1.87847 -0.00003 -0.00064 0.00022 -0.00043 1.87804 A52 1.97063 -0.00024 -0.00533 0.00005 -0.00528 1.96536 A53 1.90775 0.00002 0.00291 -0.00126 0.00163 1.90938 A54 1.93801 0.00004 0.00011 -0.00045 -0.00034 1.93767 A55 2.00317 -0.00003 -0.00253 -0.00011 -0.00263 2.00054 A56 1.96876 -0.00002 0.00024 -0.00014 0.00010 1.96886 A57 1.94911 -0.00001 -0.00021 -0.00041 -0.00063 1.94848 A58 1.75609 -0.00001 0.00029 0.00077 0.00106 1.75715 A59 1.88269 0.00002 0.00104 0.00039 0.00142 1.88411 A60 1.89176 0.00006 0.00143 -0.00039 0.00103 1.89279 A61 1.95163 -0.00006 0.00061 -0.00031 0.00030 1.95194 A62 1.87701 -0.00010 -0.00047 0.00055 0.00008 1.87709 A63 1.94899 0.00002 -0.00035 0.00023 -0.00012 1.94886 A64 1.76033 0.00011 -0.00032 0.00010 -0.00022 1.76011 A65 1.96302 -0.00002 -0.00019 -0.00038 -0.00057 1.96244 A66 1.95310 0.00005 0.00074 -0.00018 0.00057 1.95367 A67 2.27351 0.00010 0.00016 -0.00099 -0.00086 2.27265 A68 1.86937 -0.00004 0.00011 0.00020 0.00032 1.86970 A69 2.14020 -0.00006 -0.00030 0.00081 0.00052 2.14072 A70 2.10982 0.00001 0.00004 0.00001 0.00005 2.10988 A71 2.18790 0.00000 -0.00001 0.00017 0.00017 2.18807 A72 1.98546 -0.00001 -0.00003 -0.00018 -0.00022 1.98524 A73 1.91558 0.00004 -0.00008 -0.00001 -0.00010 1.91548 A74 2.27068 -0.00011 -0.00036 0.00020 -0.00016 2.27053 A75 2.09691 0.00008 0.00042 -0.00019 0.00024 2.09715 A76 2.20811 0.00005 0.00031 0.00006 0.00039 2.20850 A77 1.98354 -0.00002 -0.00005 -0.00041 -0.00047 1.98307 A78 2.09150 -0.00004 -0.00027 0.00035 0.00007 2.09157 A79 1.97583 0.00006 0.00015 -0.00005 0.00012 1.97595 A80 2.10416 -0.00005 -0.00020 -0.00037 -0.00058 2.10358 A81 2.20304 -0.00001 0.00004 0.00041 0.00043 2.20347 D1 -1.94638 -0.00011 -0.00360 0.00765 0.00406 -1.94232 D2 2.41255 0.00011 -0.00570 0.00878 0.00308 2.41563 D3 0.15017 0.00027 -0.00157 0.00797 0.00639 0.15656 D4 -3.12560 0.00007 -0.00328 0.00230 -0.00097 -3.12657 D5 -1.24042 0.00026 -0.00323 0.00280 -0.00043 -1.24084 D6 1.01749 0.00017 -0.00436 0.00353 -0.00084 1.01666 D7 2.70960 0.00026 0.00846 0.00132 0.00978 2.71938 D8 0.79964 0.00014 0.00598 0.00219 0.00816 0.80780 D9 -1.36561 -0.00003 0.00518 0.00111 0.00629 -1.35932 D10 -2.55698 -0.00012 -0.00467 -0.00806 -0.01273 -2.56970 D11 -0.72613 -0.00021 -0.00711 -0.00732 -0.01443 -0.74056 D12 1.56960 -0.00020 -0.00607 -0.00709 -0.01316 1.55644 D13 -2.19448 0.00015 0.00292 0.00714 0.01006 -2.18441 D14 2.24258 0.00027 0.00299 0.00719 0.01018 2.25276 D15 -0.07394 0.00013 0.00249 0.00696 0.00945 -0.06449 D16 0.82593 -0.00007 0.00596 0.00301 0.00897 0.83490 D17 2.61179 0.00020 0.00643 0.00478 0.01121 2.62300 D18 -1.39677 0.00018 0.00666 0.00361 0.01028 -1.38650 D19 -1.33727 -0.00014 0.00483 -0.00763 -0.00280 -1.34007 D20 3.10163 -0.00014 0.00431 -0.00786 -0.00355 3.09808 D21 0.90156 0.00008 0.00528 -0.00634 -0.00106 0.90050 D22 0.86168 -0.00015 -0.01489 0.00849 -0.00639 0.85529 D23 2.74041 -0.00009 -0.01682 0.00892 -0.00791 2.73250 D24 -1.24866 -0.00003 -0.01496 0.00798 -0.00697 -1.25563 D25 -1.74030 -0.00003 -0.01619 0.00112 -0.01507 -1.75537 D26 2.66558 -0.00007 -0.01445 0.00010 -0.01435 2.65123 D27 0.35114 -0.00036 -0.01691 -0.00017 -0.01708 0.33406 D28 1.33186 0.00007 0.00644 0.01334 0.01978 1.35164 D29 -0.81004 0.00007 0.00564 0.01509 0.02073 -0.78931 D30 -2.84459 0.00014 0.00635 0.01454 0.02089 -2.82370 D31 1.40641 0.00002 0.01138 -0.00242 0.00896 1.41537 D32 -2.87901 -0.00002 0.01022 -0.00159 0.00863 -2.87038 D33 -0.74329 0.00003 0.01212 -0.00252 0.00959 -0.73369 D34 -1.23263 0.00004 0.00090 -0.00143 -0.00053 -1.23317 D35 3.13345 -0.00001 0.00123 -0.00170 -0.00047 3.13298 D36 0.98433 -0.00002 0.00085 -0.00200 -0.00115 0.98317 D37 -2.54013 0.00002 0.00160 0.00424 0.00585 -2.53429 D38 -0.39565 -0.00000 0.00393 0.00424 0.00818 -0.38748 D39 1.66491 0.00000 0.00294 0.00485 0.00780 1.67270 D40 2.07691 -0.00012 -0.00817 -0.00235 -0.01052 2.06638 D41 -0.05676 0.00005 -0.00353 -0.00331 -0.00683 -0.06360 D42 -2.13403 0.00005 -0.00334 -0.00302 -0.00636 -2.14039 D43 0.49484 0.00019 0.01935 0.01502 0.03436 0.52920 D44 -1.54298 0.00009 0.01726 0.01394 0.03119 -1.51179 D45 2.61165 0.00018 0.01964 0.01449 0.03413 2.64578 D46 -2.83627 0.00011 0.00512 0.00756 0.01268 -2.82359 D47 1.40910 0.00001 0.00302 0.00647 0.00950 1.41860 D48 -0.71945 0.00010 0.00541 0.00703 0.01245 -0.70701 D49 -0.17685 -0.00007 -0.01212 -0.00506 -0.01719 -0.19404 D50 2.98069 -0.00008 -0.01015 -0.00618 -0.01633 2.96436 D51 3.12454 0.00003 -0.00004 0.00117 0.00113 3.12567 D52 -0.00111 0.00003 0.00193 0.00005 0.00199 0.00088 D53 -2.98756 -0.00001 0.00950 0.00584 0.01534 -2.97222 D54 0.17131 0.00003 0.01079 0.00602 0.01682 0.18812 D55 0.00290 -0.00003 -0.00184 -0.00024 -0.00209 0.00081 D56 -3.12142 0.00001 -0.00055 -0.00006 -0.00061 -3.12203 D57 -3.10346 0.00003 0.00570 -0.00208 0.00362 -3.09984 D58 0.02003 0.00003 0.00347 -0.00082 0.00264 0.02268 D59 -0.15105 -0.00005 -0.00702 -0.00650 -0.01355 -0.16461 D60 2.97244 -0.00005 -0.00925 -0.00524 -0.01453 2.95792 D61 -0.04190 -0.00000 -0.00336 0.00134 -0.00201 -0.04391 D62 3.10889 0.00001 -0.00211 0.00145 -0.00063 3.10826 D63 -2.99423 0.00004 0.00895 0.00570 0.01461 -2.97962 D64 0.15656 0.00006 0.01020 0.00582 0.01599 0.17254 D65 -3.13968 -0.00003 -0.00363 -0.00050 -0.00413 3.13938 D66 0.00088 0.00003 -0.00097 -0.00150 -0.00247 -0.00159 D67 0.03154 -0.00003 0.00220 -0.00009 0.00211 0.03365 D68 -3.11976 -0.00004 0.00089 -0.00022 0.00065 -3.11911 D69 0.00255 -0.00001 0.00036 -0.00028 0.00008 0.00264 D70 -3.13354 0.00001 0.00366 -0.00035 0.00331 -3.13022 D71 -0.00337 0.00002 0.00093 0.00032 0.00125 -0.00212 D72 3.11978 -0.00002 -0.00045 0.00011 -0.00034 3.11945 D73 0.77312 0.00026 0.00025 0.00274 0.00301 0.77613 D74 2.83587 0.00021 -0.00099 0.00396 0.00296 2.83883 D75 -1.28090 0.00011 -0.00246 0.00246 -0.00000 -1.28090 D76 2.91302 0.00009 0.00076 0.00126 0.00204 2.91505 D77 -1.30742 0.00004 -0.00048 0.00247 0.00199 -1.30543 D78 0.85900 -0.00006 -0.00195 0.00098 -0.00097 0.85803 D79 -1.24875 0.00003 -0.00075 0.00129 0.00054 -1.24820 D80 0.81400 -0.00002 -0.00199 0.00250 0.00050 0.81450 D81 2.98042 -0.00012 -0.00346 0.00100 -0.00247 2.97796 D82 2.80271 -0.00009 -0.00364 -0.00306 -0.00670 2.79600 D83 0.68417 -0.00005 -0.00286 -0.00334 -0.00620 0.67797 D84 -1.29561 -0.00012 -0.00492 -0.00338 -0.00830 -1.30391 D85 -1.40286 0.00014 -0.00219 -0.00206 -0.00425 -1.40711 D86 2.76179 0.00019 -0.00141 -0.00234 -0.00375 2.75804 D87 0.78201 0.00012 -0.00347 -0.00237 -0.00584 0.77617 D88 0.71419 -0.00001 -0.00449 -0.00313 -0.00762 0.70657 D89 -1.40434 0.00003 -0.00371 -0.00342 -0.00712 -1.41146 D90 2.89906 -0.00003 -0.00577 -0.00345 -0.00922 2.88985 D91 -1.50908 0.00003 0.00192 0.00040 0.00232 -1.50676 D92 0.48137 -0.00005 0.00145 0.00097 0.00242 0.48379 D93 2.56475 0.00007 0.00205 0.00065 0.00270 2.56745 D94 2.67843 -0.00014 0.00118 -0.00139 -0.00020 2.67823 D95 -1.61431 -0.00022 0.00072 -0.00082 -0.00010 -1.61441 D96 0.46908 -0.00010 0.00131 -0.00114 0.00017 0.46925 D97 0.52871 -0.00002 0.00122 0.00057 0.00179 0.53050 D98 2.51916 -0.00010 0.00076 0.00114 0.00189 2.52105 D99 -1.68064 0.00001 0.00135 0.00082 0.00217 -1.67848 D100 -0.78434 0.00002 0.00412 0.00108 0.00521 -0.77913 D101 -2.83042 0.00008 0.00376 0.00117 0.00494 -2.82548 D102 1.36226 0.00001 0.00384 0.00164 0.00548 1.36773 D103 1.35840 -0.00003 0.00142 0.00136 0.00278 1.36118 D104 -0.68768 0.00003 0.00106 0.00145 0.00251 -0.68517 D105 -2.77819 -0.00004 0.00113 0.00192 0.00304 -2.77515 D106 -2.95192 0.00001 0.00319 0.00200 0.00518 -2.94674 D107 1.28518 0.00007 0.00283 0.00209 0.00491 1.29010 D108 -0.80533 0.00000 0.00290 0.00255 0.00545 -0.79988 D109 -0.00084 -0.00001 -0.00149 0.00013 -0.00136 -0.00220 D110 3.13589 -0.00003 -0.00441 0.00020 -0.00422 3.13167 D111 -3.12798 -0.00002 0.00029 -0.00086 -0.00057 -3.12855 D112 0.00874 -0.00003 -0.00263 -0.00079 -0.00343 0.00531 D113 -0.02660 0.00004 0.00041 0.00092 0.00133 -0.02528 D114 3.12098 0.00006 0.00400 0.00084 0.00485 3.12582 D115 3.11607 -0.00002 -0.00239 0.00198 -0.00042 3.11566 D116 -0.01953 -0.00000 0.00120 0.00190 0.00310 -0.01643 Item Value Threshold Converged? Maximum Force 0.000683 0.002500 YES RMS Force 0.000144 0.001667 YES Maximum Displacement 0.201808 0.010000 NO RMS Displacement 0.047671 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.893917 0.000000 3 P 2.761107 5.324037 0.000000 4 O 1.594116 1.674298 4.087125 0.000000 5 O 1.627020 3.834322 1.660541 2.550940 0.000000 6 O 3.966759 1.602630 6.554706 2.492950 4.997271 7 O 1.582946 3.978749 3.259051 2.480561 2.559833 8 O 3.127795 1.588339 5.624622 2.558667 4.432376 9 O 3.295484 5.456092 1.586155 4.624724 2.555834 10 O 4.060570 6.290046 1.587940 5.094245 2.558024 11 O 8.697790 6.872750 10.668152 7.167109 9.052301 12 O 7.555165 5.618368 9.216928 6.069518 7.610526 13 O 5.100367 3.675884 7.129663 3.602805 5.507123 14 O 1.496645 3.153462 3.162633 2.588245 2.561768 15 O 3.671857 1.472688 5.547358 2.629261 4.081303 16 O 3.067304 5.934369 1.485963 4.513212 2.552923 17 O 8.570157 8.438358 10.564039 7.804012 9.472239 18 N 6.614536 5.670470 8.584062 5.309571 7.098737 19 N 5.251762 4.436998 7.647941 4.084853 6.238937 20 N 6.633270 6.404073 8.892222 5.871836 7.752420 21 N 8.171825 7.626863 10.030320 7.079557 8.711979 22 C 5.219372 2.647311 7.633342 3.664433 6.009371 23 C 6.405069 5.069272 8.327341 4.960779 6.747493 24 C 5.446827 3.328022 7.530771 3.873657 5.870575 25 C 7.375779 5.496936 9.465352 5.824852 7.831624 26 C 6.986697 4.808966 8.991659 5.416433 7.337517 27 C 6.200936 5.435636 8.363880 5.006311 6.946178 28 C 7.508400 7.240616 9.607132 6.653221 8.430458 29 C 7.247750 6.742092 9.295595 6.201638 7.989428 30 C 5.569966 5.125467 7.983227 4.690296 6.743928 31 C 7.811559 7.055223 9.618021 6.598701 8.211391 32 H 2.129106 4.840698 2.789975 3.325425 2.618065 33 H 2.659057 2.157434 4.939647 2.634607 3.959221 34 H 4.530194 6.868455 2.146225 5.529817 3.073885 35 H 2.869992 4.862821 2.137966 4.196190 2.629282 36 H 9.095695 7.375939 11.132498 7.591034 9.537072 37 H 7.552230 5.525828 9.105511 6.114588 7.525771 38 H 4.496520 3.439926 6.970337 3.195161 5.486564 39 H 5.629822 2.805755 7.955404 4.164024 6.368187 40 H 5.943032 3.488256 8.474222 4.413226 6.867662 41 H 6.820314 5.700428 8.442294 5.460708 6.910928 42 H 5.137218 3.133489 6.959083 3.663051 5.321153 43 H 7.385657 5.394840 9.688423 5.833448 8.059428 44 H 7.557115 5.090327 9.670211 5.978583 8.015179 45 H 5.090174 4.697855 7.610569 4.350908 6.438622 46 H 8.484776 7.683341 10.130187 7.253834 8.722965 6 7 8 9 10 6 O 0.000000 7 O 4.585564 0.000000 8 O 2.481514 4.096491 0.000000 9 O 6.900439 4.189673 5.488672 0.000000 10 O 7.501543 4.573514 6.848915 2.456581 0.000000 11 O 5.642060 8.917225 8.105234 11.448664 11.005198 12 O 4.914274 8.194501 7.064488 9.804335 9.368383 13 O 2.758430 5.392230 5.032952 7.917838 7.636942 14 O 4.462402 2.648983 2.731222 2.959692 4.588707 15 O 2.610794 5.005906 2.654923 5.503356 6.225426 16 O 6.965790 2.814568 6.058972 2.658413 2.631484 17 O 7.249419 7.566988 8.827492 11.686147 11.426100 18 N 4.489194 6.374062 6.773891 9.607779 9.098262 19 N 3.201680 4.850596 5.059335 8.516504 8.559782 20 N 5.283859 5.745653 6.612116 9.839619 9.933571 21 N 6.403013 7.550676 8.526768 11.200708 10.569923 22 C 1.451176 5.894498 3.679681 7.976232 8.393100 23 C 3.990317 6.511793 6.369488 9.221100 8.733979 24 C 2.471006 6.081136 4.714902 8.061838 8.034557 25 C 4.243700 7.641193 6.711143 10.194124 9.915335 26 C 3.825689 7.564654 6.119527 9.539152 9.381655 27 C 4.189745 5.755588 6.271183 9.367356 9.088743 28 C 6.041957 6.620167 7.684125 10.680843 10.482690 29 C 5.503806 6.567658 7.466800 10.393758 10.014021 30 C 4.010587 4.886004 5.368732 8.836620 9.051196 31 C 5.876059 7.414554 8.139368 10.747348 10.042525 32 H 5.550656 0.989694 4.913515 3.854194 4.104392 33 H 3.322825 3.719969 0.990142 4.667710 6.244688 34 H 7.951854 4.747469 7.481507 3.290152 0.972715 35 H 6.330310 3.892839 4.686405 0.982351 3.306712 36 H 6.038234 9.164667 8.518971 11.974077 11.529577 37 H 5.044921 8.361589 6.972427 9.563855 9.203339 38 H 2.241012 4.356773 4.178872 7.741676 7.885015 39 H 2.093027 6.518792 3.700211 8.099570 8.688364 40 H 2.013280 6.418000 4.244625 8.863860 9.303160 41 H 4.829586 6.950350 7.110385 9.405296 8.651384 42 H 2.831389 5.983388 4.654277 7.415671 7.332623 43 H 3.949301 7.580160 6.404664 10.366740 10.299292 44 H 4.074675 8.222682 6.242787 10.079653 10.126381 45 H 3.745944 4.453330 4.648170 8.322238 8.813550 46 H 6.565708 8.175373 8.881734 11.276821 10.405457 11 12 13 14 15 11 O 0.000000 12 O 2.698375 0.000000 13 O 3.605921 3.091169 0.000000 14 O 9.698090 8.445459 6.176510 0.000000 15 O 6.960951 5.186314 4.037989 3.832163 0.000000 16 O 11.083313 9.949053 7.533227 3.555446 6.467221 17 O 7.143015 8.827963 6.456244 9.611176 9.604197 18 N 3.205861 4.304853 2.332768 7.819760 6.295297 19 N 5.049725 5.701462 2.868275 6.237366 5.548115 20 N 6.785839 7.938661 5.201641 7.520783 7.687434 21 N 4.558413 6.326235 4.564168 9.414847 8.423164 22 C 4.551818 3.755916 2.432871 5.749678 2.981317 23 C 2.480690 2.883880 1.418743 7.543757 5.393199 24 C 3.651077 2.453724 1.444985 6.260433 3.321334 25 C 1.402238 2.379564 2.349089 8.331937 5.685398 26 C 2.447519 1.413626 2.395090 7.800373 4.650617 27 C 4.279857 5.363444 2.860362 7.332944 6.349348 28 C 6.291574 7.780829 5.295866 8.552195 8.391864 29 C 4.965187 6.468165 4.187929 8.402620 7.711383 30 C 6.265672 7.066081 4.225056 6.423578 6.416293 31 C 3.484607 5.103503 3.656625 9.077072 7.662680 32 H 9.750350 8.974806 6.228802 3.000856 5.748469 33 H 8.914499 7.772973 5.672362 1.880006 3.047708 34 H 11.141337 9.639702 7.838146 5.237636 6.893528 35 H 11.195907 9.619622 7.654812 2.157780 5.021654 36 H 0.970284 3.651466 4.058598 10.123644 7.621265 37 H 3.616484 0.969896 3.611205 8.332632 4.853510 38 H 5.044580 5.216434 2.288133 5.443531 4.534595 39 H 5.136969 3.988892 3.369227 5.935325 2.738257 40 H 4.250593 4.110542 2.806282 6.468504 4.018213 41 H 2.622674 2.710282 2.088656 8.038031 5.834820 42 H 4.419208 2.556166 2.059741 5.916850 2.712989 43 H 2.077585 3.316893 2.695645 8.245444 5.790192 44 H 2.894033 2.086916 3.309443 8.204961 4.868092 45 H 6.985551 7.518402 4.645629 5.742078 6.093726 46 H 3.255240 4.914426 4.095967 9.782503 8.123066 16 17 18 19 20 16 O 0.000000 17 O 9.986708 0.000000 18 N 8.657458 4.605080 0.000000 19 N 7.530557 4.078117 2.489745 0.000000 20 N 8.394296 2.306742 4.098070 2.383155 0.000000 21 N 9.821233 3.062310 2.255760 3.570023 3.770407 22 C 8.169825 7.593189 4.238171 3.658331 5.885693 23 C 8.649174 6.016248 1.450382 3.185097 5.244341 24 C 8.137747 7.603039 3.529084 3.834756 6.203408 25 C 9.877451 6.677199 2.519974 3.921214 5.913363 26 C 9.613460 7.958740 3.690040 4.653231 6.887373 27 C 8.258937 3.606020 1.373963 1.370792 2.740029 28 C 9.137567 1.217295 3.610143 2.861997 1.431739 29 C 9.019441 2.386722 2.218540 2.416688 2.426741 30 C 7.637958 3.470199 3.658453 1.380907 1.287001 31 C 9.595706 4.272721 1.396167 3.546429 4.501134 32 H 1.981064 8.148042 7.141558 5.727722 6.453189 33 H 5.364278 9.306924 7.406529 5.666504 7.085186 34 H 2.693987 11.252737 9.092339 8.665573 9.914290 35 H 2.982301 11.365772 9.382961 8.102255 9.407277 36 H 11.433129 6.519174 3.086222 4.955132 6.401878 37 H 9.962153 9.654726 5.143525 6.316188 8.623661 38 H 7.006073 5.082244 2.804963 1.014257 3.280093 39 H 8.628682 8.643520 5.269930 4.723101 6.893225 40 H 8.880724 7.027952 4.032573 3.353106 5.392207 41 H 8.825693 6.625519 2.069729 4.117816 6.075896 42 H 7.732193 8.461617 4.321424 4.632666 7.014511 43 H 10.010214 6.182663 2.654765 3.454401 5.298388 44 H 10.329458 8.531379 4.541767 5.229735 7.387686 45 H 7.249936 4.363205 4.542060 2.074059 2.059358 46 H 10.194040 5.193560 2.157952 4.539481 5.580073 21 22 23 24 25 21 N 0.000000 22 C 6.298035 0.000000 23 C 3.631444 3.414390 0.000000 24 C 5.761055 1.528602 2.345564 0.000000 25 C 4.376398 3.213201 1.543890 2.375804 0.000000 26 C 5.773136 2.559336 2.370064 1.547547 1.534790 27 C 2.263242 4.289035 2.552395 4.034453 3.420917 28 C 2.583647 6.398513 4.968829 6.427166 5.669506 29 C 1.383505 5.625679 3.635887 5.377273 4.411792 30 C 4.073843 4.705563 4.537120 5.123913 5.203443 31 C 1.304950 5.582057 2.526989 4.808863 3.343577 32 H 8.205971 6.841398 7.309350 6.952733 8.507351 33 H 9.109057 4.567173 7.043062 5.459335 7.518459 34 H 10.409207 8.837064 8.831764 8.385127 10.106579 35 H 11.002008 7.466202 9.005788 7.724046 9.892131 36 H 3.983822 5.056589 2.814634 4.309114 1.936346 37 H 7.232688 3.887430 3.697636 2.703870 3.232649 38 H 4.351498 2.838738 3.034729 3.097783 3.759808 39 H 7.348221 1.093667 4.322846 2.163379 3.915289 40 H 5.884614 1.092402 3.438008 2.184195 2.972274 41 H 3.954374 4.239100 1.096591 2.920986 2.167189 42 H 6.576162 2.155449 3.078550 1.094498 3.284825 43 H 4.294685 2.981976 2.154733 2.692395 1.100764 44 H 6.517504 2.644507 3.348455 2.214348 2.196786 45 H 5.156918 4.682070 5.216668 5.356250 5.814211 46 H 2.132042 6.114633 2.799944 5.138172 3.485185 26 27 28 29 30 26 C 0.000000 27 C 4.497723 0.000000 28 C 6.868935 2.470104 0.000000 29 C 5.677052 1.383658 1.465915 0.000000 30 C 5.967326 2.323973 2.374454 2.707839 0.000000 31 C 4.697533 2.193530 3.576988 2.136232 4.443536 32 H 8.429403 6.551553 7.280378 7.273258 5.704429 33 H 6.920463 6.880593 8.192427 8.035378 5.884143 34 H 9.692640 9.093379 10.374577 9.917501 9.128121 35 H 9.229715 9.057502 10.339540 10.111580 8.365090 36 H 3.262828 4.047711 5.773691 4.491552 6.049668 37 H 1.951763 6.126528 8.571422 7.299507 7.667134 38 H 4.160790 2.092454 3.867020 3.333539 2.099611 39 H 2.927554 5.375457 7.455632 6.702485 5.698186 40 H 2.734685 3.948026 5.876267 5.176712 4.305450 41 H 2.763888 3.351652 5.659793 4.253142 5.444974 42 H 2.192701 4.876838 7.278394 6.226506 5.893146 43 H 2.153265 3.134983 5.171059 4.091549 4.600779 44 H 1.099662 5.203691 7.452884 6.355718 6.450332 45 H 6.361001 3.283567 3.367811 3.796452 1.090148 46 H 4.789244 3.221939 4.605610 3.193932 5.508143 31 32 33 34 35 31 C 0.000000 32 H 8.102117 0.000000 33 H 8.750721 4.404938 0.000000 34 H 9.929124 4.179488 6.913164 0.000000 35 H 10.581250 3.715640 3.809989 4.116948 0.000000 36 H 3.074311 9.997686 9.335932 11.619330 11.704616 37 H 6.019250 9.122800 7.647637 9.548741 9.383995 38 H 4.075834 5.289744 4.810601 8.078648 7.305541 39 H 6.589066 7.442688 4.594624 9.226040 7.551225 40 H 5.290986 7.393257 5.185164 9.702788 8.316100 41 H 2.701284 7.660945 7.714577 8.686290 9.298267 42 H 5.569805 6.783641 5.278980 7.737405 7.143160 43 H 3.528720 8.495492 7.269433 10.519064 9.974080 44 H 5.523779 9.123326 7.110870 10.507429 9.695513 45 H 5.456478 5.294726 5.114521 8.969334 7.764536 46 H 1.082591 8.828344 9.494608 10.265559 11.172411 36 37 38 39 40 36 H 0.000000 37 H 4.577232 0.000000 38 H 5.140927 5.713132 0.000000 39 H 5.730871 3.876994 3.887153 0.000000 40 H 4.592322 4.408450 2.764959 1.781116 0.000000 41 H 3.057080 3.533405 3.965678 5.044877 4.408492 42 H 5.171413 2.468080 3.800521 2.423938 3.072657 43 H 2.222797 4.061411 3.391540 3.732045 2.387521 44 H 3.651579 2.318176 4.729000 2.683074 2.650869 45 H 6.855161 8.014301 2.360331 5.565384 4.352501 46 H 2.884382 5.851250 4.956902 7.050647 5.891534 41 42 43 44 45 41 H 0.000000 42 H 3.357054 0.000000 43 H 3.049795 3.751581 0.000000 44 H 3.825558 2.805203 2.430784 0.000000 45 H 6.153651 6.039256 5.170559 6.752038 0.000000 46 H 2.583153 5.808481 3.920475 5.643117 6.502498 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.028464 0.491531 0.406149 2 15 0 -1.251764 -1.505014 1.516060 3 15 0 -5.165988 0.718022 -1.326885 4 8 0 -1.623041 -0.258761 0.461413 5 8 0 -3.681816 0.041973 -1.014494 6 8 0 0.307461 -1.200368 1.726853 7 8 0 -2.606220 2.006361 0.225272 8 8 0 -1.875478 -1.015789 2.892454 9 8 0 -6.161547 -0.115442 -0.415794 10 8 0 -5.534611 0.175723 -2.773115 11 8 0 5.038075 -2.386724 -1.109815 12 8 0 2.825358 -3.869329 -1.542234 13 8 0 1.686678 -1.133946 -0.661092 14 8 0 -3.946863 0.132211 1.531928 15 8 0 -1.586137 -2.835836 0.981347 16 8 0 -5.056514 2.189049 -1.147493 17 8 0 4.511681 4.564885 0.446051 18 7 0 3.408482 0.374067 -1.111753 19 7 0 2.147697 1.265441 0.841374 20 7 0 2.800657 3.453816 1.522611 21 7 0 4.760769 2.152412 -1.423621 22 6 0 1.292492 -2.235145 1.472177 23 6 0 2.980225 -1.006616 -1.229736 24 6 0 1.552914 -2.423144 -0.022299 25 6 0 3.853342 -2.018204 -0.456460 26 6 0 2.869168 -3.186179 -0.305413 27 6 0 3.093935 1.303225 -0.149724 28 6 0 3.820720 3.565750 0.524202 29 6 0 3.925077 2.391654 -0.347300 30 6 0 2.060578 2.405068 1.616335 31 6 0 4.434514 0.963902 -1.852452 32 1 0 -3.345779 2.507526 -0.200617 33 1 0 -2.804752 -0.694638 2.775440 34 1 0 -5.362782 0.842215 -3.460457 35 1 0 -5.818201 -0.175483 0.502641 36 1 0 5.696229 -1.691292 -0.952780 37 1 0 2.212209 -4.616289 -1.459782 38 1 0 1.442540 0.537568 0.882278 39 1 0 0.964186 -3.178526 1.917548 40 1 0 2.182455 -1.881708 1.997907 41 1 0 2.981641 -1.270144 -2.294190 42 1 0 0.698207 -2.931814 -0.479088 43 1 0 4.053545 -1.600035 0.541906 44 1 0 3.151146 -3.856994 0.519059 45 1 0 1.278323 2.359188 2.374223 46 1 0 4.867022 0.448282 -2.700435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1728042 0.0703107 0.0602895 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4134.8191041523 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50674394 A.U. after 12 cycles Convg = 0.4588D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000542635 RMS 0.000091741 Step number 67 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.27D-01 RLast= 1.04D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.04926 0.00152 0.00279 0.00411 0.00461 Eigenvalues --- 0.00685 0.00749 0.01000 0.01107 0.01214 Eigenvalues --- 0.01311 0.01483 0.01898 0.02059 0.02288 Eigenvalues --- 0.02327 0.02456 0.02554 0.02771 0.02850 Eigenvalues --- 0.02950 0.03093 0.03295 0.03640 0.04278 Eigenvalues --- 0.04379 0.04781 0.04935 0.05359 0.05392 Eigenvalues --- 0.05532 0.05593 0.05658 0.05875 0.06011 Eigenvalues --- 0.06084 0.06943 0.07541 0.07659 0.07977 Eigenvalues --- 0.08658 0.09789 0.12036 0.12519 0.13238 Eigenvalues --- 0.13817 0.13927 0.14437 0.15134 0.15375 Eigenvalues --- 0.15573 0.15702 0.15877 0.15961 0.16014 Eigenvalues --- 0.16058 0.16100 0.16202 0.16354 0.16676 Eigenvalues --- 0.16729 0.17159 0.17288 0.17693 0.18782 Eigenvalues --- 0.19819 0.20404 0.20891 0.21631 0.21704 Eigenvalues --- 0.22603 0.22863 0.23773 0.24308 0.24837 Eigenvalues --- 0.24947 0.25014 0.25246 0.25485 0.26475 Eigenvalues --- 0.27163 0.27643 0.27999 0.28891 0.30624 Eigenvalues --- 0.32146 0.33924 0.34083 0.34205 0.34259 Eigenvalues --- 0.34314 0.34419 0.35217 0.37887 0.38983 Eigenvalues --- 0.39781 0.40429 0.41648 0.42254 0.44149 Eigenvalues --- 0.45385 0.45610 0.49602 0.50990 0.51091 Eigenvalues --- 0.51499 0.51854 0.54372 0.55000 0.56522 Eigenvalues --- 0.56792 0.58091 0.58823 0.61310 0.63306 Eigenvalues --- 0.66325 0.69456 0.73911 0.76590 0.77424 Eigenvalues --- 0.79387 0.81491 0.90340 0.91841 0.95061 Eigenvalues --- 0.95472 0.97486 0.99155 1.00238 1.00924 Eigenvalues --- 1.02272 1.185931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.049259 Eigenvector: 1 R1 -0.00430 R2 0.03131 R3 -0.01971 R4 -0.00677 R5 -0.04687 R6 -0.00654 R7 0.00493 R8 -0.00018 R9 -0.01025 R10 0.00199 R11 -0.00045 R12 0.00684 R13 0.02029 R14 0.02791 R15 -0.00865 R16 -0.00300 R17 -0.00036 R18 -0.00646 R19 0.00198 R20 -0.01164 R21 0.00060 R22 -0.00513 R23 0.01257 R24 -0.00066 R25 0.01792 R26 -0.00688 R27 0.00179 R28 -0.00562 R29 0.00962 R30 -0.00029 R31 -0.00766 R32 -0.00276 R33 -0.00199 R34 0.00142 R35 0.00264 R36 -0.00238 R37 0.00034 R38 0.00609 R39 0.00127 R40 -0.00437 R41 0.00050 R42 -0.00151 R43 0.00933 R44 0.00028 R45 0.00149 R46 -0.00331 R47 0.00105 R48 -0.00239 A1 -0.04541 A2 0.03920 A3 0.00460 A4 -0.01141 A5 -0.01694 A6 0.02297 A7 0.03420 A8 0.00149 A9 -0.02133 A10 0.00175 A11 -0.02300 A12 0.01392 A13 0.00838 A14 0.00693 A15 0.00685 A16 0.01661 A17 -0.02327 A18 -0.01004 A19 0.09945 A20 -0.03009 A21 0.01137 A22 0.01851 A23 0.01115 A24 0.01596 A25 -0.00455 A26 0.00533 A27 0.00648 A28 0.01005 A29 -0.00698 A30 0.00033 A31 -0.00171 A32 -0.00646 A33 -0.00497 A34 0.01602 A35 0.00805 A36 -0.00182 A37 0.00344 A38 -0.00135 A39 -0.01412 A40 -0.00159 A41 0.00973 A42 0.00336 A43 0.02005 A44 -0.00095 A45 -0.00205 A46 -0.01930 A47 -0.01542 A48 0.01823 A49 0.00236 A50 -0.00867 A51 0.00279 A52 0.02693 A53 -0.01906 A54 -0.00469 A55 0.00885 A56 0.00303 A57 0.00379 A58 0.00766 A59 -0.00713 A60 -0.01776 A61 0.00076 A62 0.01798 A63 0.00526 A64 -0.00364 A65 -0.00852 A66 -0.01181 A67 -0.01070 A68 0.00279 A69 0.00807 A70 0.00203 A71 0.00020 A72 -0.00223 A73 -0.00054 A74 0.00381 A75 -0.00283 A76 -0.00338 A77 -0.00681 A78 0.01038 A79 0.00124 A80 -0.00969 A81 0.00811 D1 -0.24289 D2 -0.22943 D3 -0.29115 D4 0.13483 D5 0.15646 D6 0.16598 D7 -0.19757 D8 -0.15894 D9 -0.14281 D10 0.30004 D11 0.31199 D12 0.31629 D13 0.06773 D14 0.05663 D15 0.05361 D16 0.10108 D17 0.13833 D18 0.11872 D19 -0.02000 D20 -0.04293 D21 -0.03883 D22 -0.04770 D23 -0.03250 D24 -0.04886 D25 -0.00473 D26 -0.02106 D27 0.00330 D28 0.07735 D29 0.07797 D30 0.08213 D31 -0.07100 D32 -0.05309 D33 -0.07130 D34 -0.01205 D35 -0.01783 D36 -0.01866 D37 0.07024 D38 0.05758 D39 0.07769 D40 -0.03277 D41 -0.06132 D42 -0.05271 D43 0.04966 D44 0.04895 D45 0.04974 D46 -0.01050 D47 -0.01121 D48 -0.01042 D49 -0.02080 D50 -0.03212 D51 0.02959 D52 0.01828 D53 0.03741 D54 0.05559 D55 -0.01124 D56 0.00694 D57 -0.05419 D58 -0.04143 D59 -0.02798 D60 -0.01522 D61 0.04385 D62 0.02301 D63 0.02042 D64 -0.00043 D65 0.00233 D66 0.00493 D67 -0.02626 D68 -0.00434 D69 0.01272 D70 -0.04875 D71 -0.00076 D72 -0.02041 D73 0.12661 D74 0.13431 D75 0.13313 D76 0.12613 D77 0.13382 D78 0.13265 D79 0.13585 D80 0.14355 D81 0.14237 D82 -0.01511 D83 -0.02819 D84 -0.00939 D85 -0.00180 D86 -0.01488 D87 0.00392 D88 -0.02135 D89 -0.03443 D90 -0.01564 D91 0.02135 D92 0.04033 D93 0.02050 D94 0.00847 D95 0.02745 D96 0.00762 D97 0.01722 D98 0.03620 D99 0.01638 D100 -0.02147 D101 -0.02747 D102 -0.01010 D103 -0.00468 D104 -0.01067 D105 0.00670 D106 -0.01538 D107 -0.02137 D108 -0.00400 D109 -0.01986 D110 0.03457 D111 -0.02991 D112 0.02452 D113 0.06510 D114 -0.00182 D115 0.06236 D116 -0.00457 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.08239 0.92187 -0.07785 -1.25859 0.87734 DIIS coeff's: -0.54516 Cosine: 0.518 > 0.500 Length: 1.436 GDIIS step was calculated using 6 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.13870636 RMS(Int)= 0.00230441 Iteration 2 RMS(Cart)= 0.00766386 RMS(Int)= 0.00004366 Iteration 3 RMS(Cart)= 0.00002063 RMS(Int)= 0.00004330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01244 0.00023 -0.00171 0.00034 -0.00137 3.01108 R2 3.07462 0.00009 -0.00191 0.00240 0.00049 3.07511 R3 2.99133 -0.00023 0.00099 -0.00152 -0.00052 2.99081 R4 2.82825 -0.00008 0.00099 0.00011 0.00110 2.82935 R5 3.16396 0.00020 0.00025 0.00012 0.00037 3.16433 R6 3.02853 -0.00015 0.00100 0.00089 0.00190 3.03043 R7 3.00153 0.00022 -0.00184 -0.00062 -0.00245 2.99907 R8 2.78298 -0.00010 0.00030 -0.00024 0.00006 2.78304 R9 3.13797 -0.00005 0.00247 -0.00094 0.00153 3.13950 R10 2.99740 0.00014 -0.00147 0.00092 -0.00055 2.99685 R11 3.00077 -0.00022 0.00043 0.00012 0.00055 3.00132 R12 2.80806 0.00033 -0.00072 0.00073 0.00002 2.80808 R13 2.74232 -0.00030 0.00201 -0.00095 0.00105 2.74338 R14 1.87025 0.00022 -0.00172 0.00129 -0.00043 1.86982 R15 1.87110 -0.00044 0.00099 0.00024 0.00123 1.87233 R16 1.85637 0.00054 -0.00029 0.00059 0.00030 1.85667 R17 1.83817 0.00004 -0.00020 0.00005 -0.00014 1.83802 R18 2.64985 -0.00004 0.00011 0.00001 0.00012 2.64996 R19 1.83357 0.00002 -0.00011 0.00012 0.00001 1.83358 R20 2.67137 -0.00008 0.00048 -0.00045 0.00003 2.67139 R21 1.83284 -0.00002 0.00000 -0.00003 -0.00003 1.83281 R22 2.68104 0.00013 -0.00014 0.00031 0.00016 2.68120 R23 2.73063 0.00006 -0.00094 0.00010 -0.00085 2.72978 R24 2.30035 -0.00002 -0.00014 -0.00010 -0.00024 2.30011 R25 2.74083 -0.00005 -0.00061 0.00006 -0.00055 2.74028 R26 2.59641 0.00012 0.00005 -0.00010 -0.00000 2.59641 R27 2.63837 0.00001 -0.00011 0.00013 0.00006 2.63844 R28 2.59042 -0.00000 0.00085 0.00003 0.00091 2.59133 R29 2.60954 -0.00006 0.00069 0.00031 0.00103 2.61057 R30 1.91667 0.00006 0.00017 0.00030 0.00046 1.91713 R31 2.70559 0.00007 0.00035 0.00015 0.00047 2.70606 R32 2.43208 0.00004 -0.00035 -0.00007 -0.00042 2.43166 R33 2.61445 0.00007 0.00007 0.00016 0.00017 2.61461 R34 2.46600 -0.00002 0.00005 -0.00004 -0.00001 2.46598 R35 2.88864 0.00011 -0.00157 0.00025 -0.00132 2.88732 R36 2.06673 -0.00002 -0.00027 0.00000 -0.00027 2.06646 R37 2.06434 0.00002 -0.00007 0.00009 0.00002 2.06436 R38 2.91753 -0.00005 0.00054 0.00016 0.00070 2.91823 R39 2.07226 -0.00002 0.00004 -0.00010 -0.00006 2.07220 R40 2.92444 -0.00009 0.00076 -0.00032 0.00044 2.92488 R41 2.06830 -0.00001 0.00044 -0.00003 0.00041 2.06871 R42 2.90033 -0.00005 -0.00020 -0.00028 -0.00047 2.89987 R43 2.08014 0.00006 -0.00037 0.00023 -0.00014 2.08001 R44 2.07806 0.00001 -0.00019 -0.00004 -0.00023 2.07783 R45 2.61474 -0.00007 -0.00017 -0.00025 -0.00043 2.61431 R46 2.77018 0.00002 -0.00006 -0.00001 -0.00010 2.77008 R47 2.06008 -0.00003 0.00010 0.00003 0.00013 2.06021 R48 2.04580 -0.00001 0.00000 0.00001 0.00001 2.04581 A1 1.82787 0.00002 0.00323 -0.00017 0.00306 1.83093 A2 1.79179 0.00003 0.00011 0.00124 0.00134 1.79313 A3 1.98442 -0.00002 -0.00081 -0.00098 -0.00179 1.98262 A4 1.84602 -0.00008 0.00033 -0.00072 -0.00040 1.84562 A5 1.92201 -0.00010 -0.00042 -0.00066 -0.00108 1.92093 A6 2.07075 0.00014 -0.00172 0.00124 -0.00048 2.07027 A7 1.72855 0.00013 0.00408 0.00194 0.00602 1.73458 A8 1.80237 -0.00001 -0.00001 -0.00037 -0.00038 1.80199 A9 1.97532 -0.00002 -0.00278 -0.00074 -0.00352 1.97180 A10 1.78188 0.00002 -0.00090 0.00007 -0.00084 1.78104 A11 2.02688 -0.00009 -0.00149 -0.00187 -0.00336 2.02352 A12 2.09881 0.00001 0.00177 0.00127 0.00304 2.10185 A13 1.81213 -0.00004 0.00005 0.00020 0.00025 1.81238 A14 1.81294 0.00010 -0.00036 0.00093 0.00057 1.81351 A15 1.89070 -0.00002 -0.00129 -0.00042 -0.00171 1.88899 A16 1.77010 -0.00002 -0.00061 0.00020 -0.00041 1.76969 A17 2.09102 0.00004 0.00087 0.00062 0.00149 2.09251 A18 2.05458 -0.00006 0.00114 -0.00128 -0.00014 2.05444 A19 2.17448 0.00002 -0.00387 0.00080 -0.00307 2.17141 A20 1.99400 0.00017 -0.00248 0.00119 -0.00129 1.99271 A21 2.09644 -0.00007 -0.00473 -0.00288 -0.00760 2.08883 A22 1.91180 -0.00010 -0.00067 -0.00000 -0.00067 1.91113 A23 1.94554 -0.00012 0.00001 0.00010 0.00010 1.94565 A24 1.92812 -0.00001 -0.00038 -0.00059 -0.00097 1.92715 A25 1.94825 -0.00014 0.00075 -0.00093 -0.00018 1.94807 A26 1.88528 0.00001 0.00009 0.00001 0.00010 1.88538 A27 1.89378 0.00003 -0.00068 0.00020 -0.00048 1.89330 A28 1.91948 -0.00006 0.00066 0.00023 0.00079 1.92027 A29 2.25638 -0.00001 -0.00251 -0.00073 -0.00354 2.25284 A30 2.18463 0.00001 -0.00006 0.00006 -0.00034 2.18429 A31 1.82762 -0.00001 -0.00013 -0.00006 -0.00030 1.82731 A32 2.01147 0.00003 -0.00062 -0.00039 -0.00111 2.01036 A33 2.12805 -0.00008 0.00008 0.00020 0.00001 2.12806 A34 2.12440 0.00005 -0.00253 -0.00032 -0.00309 2.12132 A35 2.12256 0.00000 -0.00007 0.00013 0.00005 2.12261 A36 1.83603 0.00004 0.00000 -0.00002 -0.00003 1.83599 A37 1.95510 -0.00030 -0.00266 -0.00086 -0.00353 1.95157 A38 1.91755 0.00009 -0.00049 0.00003 -0.00047 1.91708 A39 1.81093 0.00014 0.00063 0.00104 0.00167 1.81260 A40 1.92111 0.00008 0.00017 -0.00011 0.00004 1.92115 A41 1.95144 0.00004 0.00106 0.00012 0.00119 1.95262 A42 1.90462 -0.00004 0.00139 -0.00015 0.00124 1.90586 A43 1.89869 0.00005 -0.00044 0.00035 -0.00007 1.89862 A44 1.82975 -0.00000 0.00133 0.00102 0.00231 1.83206 A45 1.94838 -0.00004 0.00085 -0.00034 0.00052 1.94889 A46 1.99984 -0.00006 -0.00048 -0.00070 -0.00116 1.99868 A47 1.88320 0.00005 -0.00088 -0.00014 -0.00103 1.88217 A48 1.90498 -0.00001 -0.00027 -0.00019 -0.00047 1.90451 A49 1.91585 -0.00016 0.00140 0.00075 0.00216 1.91801 A50 1.85490 0.00001 0.00008 -0.00006 -0.00000 1.85489 A51 1.87804 0.00006 0.00045 0.00007 0.00052 1.87856 A52 1.96536 0.00019 -0.00100 0.00064 -0.00035 1.96501 A53 1.90938 -0.00005 0.00048 -0.00111 -0.00065 1.90873 A54 1.93767 -0.00006 -0.00131 -0.00025 -0.00156 1.93611 A55 2.00054 0.00002 -0.00145 -0.00002 -0.00145 1.99909 A56 1.96886 -0.00003 0.00050 -0.00033 0.00018 1.96905 A57 1.94848 0.00000 -0.00010 -0.00057 -0.00067 1.94780 A58 1.75715 0.00002 0.00085 0.00066 0.00148 1.75862 A59 1.88411 0.00001 0.00020 0.00064 0.00084 1.88495 A60 1.89279 -0.00002 0.00014 -0.00026 -0.00011 1.89268 A61 1.95194 -0.00001 -0.00043 -0.00035 -0.00078 1.95116 A62 1.87709 -0.00000 0.00003 0.00046 0.00049 1.87759 A63 1.94886 0.00002 -0.00022 0.00025 0.00003 1.94889 A64 1.76011 0.00004 -0.00033 0.00003 -0.00033 1.75979 A65 1.96244 -0.00001 0.00038 -0.00029 0.00010 1.96255 A66 1.95367 -0.00004 0.00058 -0.00010 0.00049 1.95415 A67 2.27265 -0.00004 -0.00021 -0.00063 -0.00093 2.27172 A68 1.86970 0.00000 0.00018 0.00014 0.00038 1.87008 A69 2.14072 0.00004 0.00006 0.00048 0.00057 2.14129 A70 2.10988 -0.00002 -0.00007 -0.00004 -0.00009 2.10979 A71 2.18807 0.00002 0.00015 0.00014 0.00031 2.18838 A72 1.98524 -0.00001 -0.00008 -0.00010 -0.00022 1.98502 A73 1.91548 -0.00001 -0.00011 -0.00003 -0.00015 1.91533 A74 2.27053 0.00004 -0.00018 0.00015 -0.00005 2.27048 A75 2.09715 -0.00003 0.00031 -0.00012 0.00021 2.09735 A76 2.20850 -0.00004 0.00042 0.00003 0.00050 2.20900 A77 1.98307 0.00003 -0.00012 -0.00014 -0.00029 1.98277 A78 2.09157 0.00001 -0.00032 0.00011 -0.00024 2.09133 A79 1.97595 -0.00002 0.00006 -0.00003 0.00011 1.97606 A80 2.10358 0.00000 0.00014 -0.00028 -0.00018 2.10341 A81 2.20347 0.00002 -0.00023 0.00030 0.00003 2.20351 D1 -1.94232 0.00019 0.02691 0.02046 0.04737 -1.89495 D2 2.41563 0.00026 0.02543 0.02086 0.04628 2.46191 D3 0.15656 0.00007 0.02808 0.01898 0.04706 0.20362 D4 -3.12657 0.00003 -0.01100 0.00775 -0.00325 -3.12982 D5 -1.24084 0.00005 -0.00953 0.00878 -0.00075 -1.24159 D6 1.01666 0.00010 -0.01174 0.00938 -0.00236 1.01430 D7 2.71938 0.00002 0.00502 -0.00720 -0.00219 2.71719 D8 0.80780 0.00001 0.00134 -0.00724 -0.00590 0.80190 D9 -1.35932 0.00012 0.00285 -0.00661 -0.00377 -1.36308 D10 -2.56970 -0.00013 -0.01795 -0.00959 -0.02755 -2.59725 D11 -0.74056 -0.00008 -0.01774 -0.00905 -0.02679 -0.76736 D12 1.55644 -0.00010 -0.01740 -0.00821 -0.02561 1.53083 D13 -2.18441 0.00024 0.01986 0.01515 0.03501 -2.14940 D14 2.25276 0.00022 0.01898 0.01500 0.03399 2.28675 D15 -0.06449 0.00026 0.01851 0.01464 0.03314 -0.03135 D16 0.83490 0.00004 -0.01032 -0.00650 -0.01683 0.81807 D17 2.62300 0.00019 -0.00625 -0.00452 -0.01078 2.61223 D18 -1.38650 0.00008 -0.00781 -0.00609 -0.01389 -1.40039 D19 -1.34007 -0.00001 0.01131 -0.00788 0.00343 -1.33664 D20 3.09808 -0.00001 0.01208 -0.00846 0.00361 3.10169 D21 0.90050 0.00001 0.01164 -0.00726 0.00438 0.90489 D22 0.85529 -0.00004 0.00008 0.00376 0.00384 0.85913 D23 2.73250 0.00005 -0.00049 0.00488 0.00439 2.73688 D24 -1.25563 -0.00002 0.00118 0.00376 0.00495 -1.25068 D25 -1.75537 -0.00012 0.00976 -0.00281 0.00695 -1.74842 D26 2.65123 -0.00010 0.01002 -0.00336 0.00666 2.65789 D27 0.33406 -0.00010 0.00852 -0.00340 0.00511 0.33917 D28 1.35164 0.00006 0.02303 0.01695 0.03998 1.39162 D29 -0.78931 0.00010 0.02501 0.01767 0.04268 -0.74663 D30 -2.82370 0.00004 0.02330 0.01728 0.04058 -2.78312 D31 1.41537 -0.00003 0.00245 -0.00523 -0.00277 1.41259 D32 -2.87038 -0.00001 0.00291 -0.00462 -0.00172 -2.87209 D33 -0.73369 -0.00005 0.00339 -0.00563 -0.00224 -0.73593 D34 -1.23317 0.00001 -0.00539 -0.00361 -0.00902 -1.24218 D35 3.13298 -0.00003 -0.00480 -0.00373 -0.00852 3.12446 D36 0.98317 0.00001 -0.00541 -0.00408 -0.00948 0.97369 D37 -2.53429 0.00007 0.00821 0.00675 0.01496 -2.51932 D38 -0.38748 0.00002 0.00818 0.00670 0.01489 -0.37259 D39 1.67270 -0.00001 0.00906 0.00690 0.01596 1.68867 D40 2.06638 0.00014 -0.00788 -0.00511 -0.01299 2.05339 D41 -0.06360 -0.00000 -0.00752 -0.00627 -0.01381 -0.07740 D42 -2.14039 0.00003 -0.00627 -0.00598 -0.01225 -2.15265 D43 0.52920 0.00000 0.03021 0.00695 0.03712 0.56632 D44 -1.51179 0.00001 0.02913 0.00586 0.03498 -1.47681 D45 2.64578 0.00002 0.03045 0.00667 0.03710 2.68288 D46 -2.82359 -0.00001 0.00727 0.00174 0.00902 -2.81457 D47 1.41860 -0.00000 0.00619 0.00064 0.00687 1.42548 D48 -0.70701 0.00001 0.00751 0.00145 0.00899 -0.69801 D49 -0.19404 -0.00002 -0.01574 -0.00514 -0.02084 -0.21488 D50 2.96436 -0.00002 -0.01815 -0.00436 -0.02245 2.94191 D51 3.12567 -0.00002 0.00355 -0.00077 0.00277 3.12844 D52 0.00088 -0.00002 0.00114 0.00001 0.00116 0.00204 D53 -2.97222 0.00001 0.01706 0.00402 0.02115 -2.95106 D54 0.18812 -0.00000 0.01867 0.00423 0.02296 0.21108 D55 0.00081 0.00001 -0.00144 -0.00022 -0.00167 -0.00086 D56 -3.12203 -0.00001 0.00017 -0.00001 0.00013 -3.12190 D57 -3.09984 -0.00001 -0.00203 -0.00083 -0.00285 -3.10270 D58 0.02268 -0.00001 0.00070 -0.00172 -0.00103 0.02164 D59 -0.16461 -0.00002 -0.02069 -0.00356 -0.02429 -0.18889 D60 2.95792 -0.00003 -0.01795 -0.00446 -0.02247 2.93545 D61 -0.04391 0.00000 -0.00143 0.00119 -0.00022 -0.04413 D62 3.10826 0.00001 0.00145 0.00137 0.00286 3.11111 D63 -2.97962 0.00003 0.01696 0.00385 0.02072 -2.95890 D64 0.17254 0.00004 0.01984 0.00403 0.02380 0.19635 D65 3.13938 0.00001 -0.00527 -0.00017 -0.00544 3.13394 D66 -0.00159 0.00000 -0.00462 -0.00077 -0.00539 -0.00698 D67 0.03365 0.00000 0.00365 0.00008 0.00371 0.03737 D68 -3.11911 -0.00000 0.00060 -0.00011 0.00046 -3.11865 D69 0.00264 -0.00002 -0.00030 -0.00032 -0.00063 0.00201 D70 -3.13022 -0.00001 -0.00091 -0.00050 -0.00139 -3.13162 D71 -0.00212 0.00001 0.00108 0.00033 0.00143 -0.00069 D72 3.11945 0.00003 -0.00063 0.00010 -0.00050 3.11895 D73 0.77613 0.00001 0.01697 0.00455 0.02154 0.79767 D74 2.83883 0.00004 0.01739 0.00539 0.02276 2.86159 D75 -1.28090 0.00006 0.01534 0.00469 0.02002 -1.26088 D76 2.91505 -0.00003 0.01461 0.00391 0.01854 2.93359 D77 -1.30543 0.00000 0.01502 0.00475 0.01976 -1.28567 D78 0.85803 0.00003 0.01298 0.00405 0.01702 0.87505 D79 -1.24820 -0.00000 0.01720 0.00373 0.02095 -1.22726 D80 0.81450 0.00003 0.01761 0.00456 0.02216 0.83666 D81 2.97796 0.00005 0.01557 0.00386 0.01943 2.99738 D82 2.79600 -0.00004 -0.00495 -0.00432 -0.00927 2.78673 D83 0.67797 -0.00002 -0.00538 -0.00434 -0.00973 0.66824 D84 -1.30391 -0.00001 -0.00597 -0.00457 -0.01054 -1.31445 D85 -1.40711 -0.00001 -0.00487 -0.00359 -0.00846 -1.41557 D86 2.75804 0.00000 -0.00529 -0.00362 -0.00891 2.74913 D87 0.77617 0.00001 -0.00589 -0.00384 -0.00973 0.76644 D88 0.70657 0.00001 -0.00654 -0.00439 -0.01092 0.69565 D89 -1.41146 0.00002 -0.00696 -0.00442 -0.01138 -1.42284 D90 2.88985 0.00003 -0.00756 -0.00464 -0.01219 2.87766 D91 -1.50676 -0.00003 0.00402 0.00282 0.00684 -1.49992 D92 0.48379 -0.00001 0.00371 0.00322 0.00694 0.49072 D93 2.56745 -0.00004 0.00437 0.00299 0.00736 2.57481 D94 2.67823 0.00005 0.00283 0.00156 0.00439 2.68262 D95 -1.61441 0.00007 0.00252 0.00196 0.00448 -1.60993 D96 0.46925 0.00004 0.00317 0.00173 0.00491 0.47415 D97 0.53050 0.00002 0.00393 0.00273 0.00665 0.53715 D98 2.52105 0.00004 0.00362 0.00314 0.00675 2.52779 D99 -1.67848 0.00001 0.00427 0.00291 0.00717 -1.67131 D100 -0.77913 -0.00001 0.00151 0.00021 0.00172 -0.77742 D101 -2.82548 -0.00002 0.00213 0.00041 0.00255 -2.82294 D102 1.36773 -0.00001 0.00162 0.00077 0.00240 1.37013 D103 1.36118 0.00000 0.00055 0.00044 0.00099 1.36217 D104 -0.68517 -0.00000 0.00118 0.00063 0.00182 -0.68335 D105 -2.77515 0.00001 0.00067 0.00100 0.00168 -2.77347 D106 -2.94674 0.00001 0.00119 0.00135 0.00254 -2.94420 D107 1.29010 0.00001 0.00182 0.00155 0.00337 1.29347 D108 -0.79988 0.00001 0.00131 0.00192 0.00322 -0.79665 D109 -0.00220 0.00002 -0.00057 0.00019 -0.00038 -0.00258 D110 3.13167 0.00002 -0.00004 0.00035 0.00029 3.13196 D111 -3.12855 0.00002 -0.00275 0.00091 -0.00182 -3.13038 D112 0.00531 0.00002 -0.00222 0.00107 -0.00115 0.00417 D113 -0.02528 -0.00003 0.00527 -0.00022 0.00504 -0.02024 D114 3.12582 -0.00002 0.00461 -0.00042 0.00421 3.13003 D115 3.11566 -0.00002 0.00459 0.00041 0.00498 3.12064 D116 -0.01643 -0.00001 0.00393 0.00021 0.00415 -0.01228 Item Value Threshold Converged? Maximum Force 0.000543 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.785237 0.010000 NO RMS Displacement 0.144489 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891122 0.000000 3 P 2.760857 5.301038 0.000000 4 O 1.593392 1.674493 4.089004 0.000000 5 O 1.627280 3.810045 1.661349 2.553578 0.000000 6 O 3.979352 1.603633 6.555065 2.500246 4.994399 7 O 1.582668 3.994170 3.258313 2.481109 2.559433 8 O 3.134781 1.587040 5.611452 2.557435 4.417711 9 O 3.292843 5.425351 1.585863 4.622912 2.556500 10 O 4.061485 6.258475 1.588230 5.099106 2.559463 11 O 8.721342 6.893842 10.697359 7.190629 9.078737 12 O 7.490540 5.621667 9.115961 6.021650 7.515698 13 O 5.128364 3.725972 7.183379 3.635503 5.563875 14 O 1.497228 3.151507 3.159501 2.586598 2.561488 15 O 3.653164 1.472719 5.489915 2.626414 4.025509 16 O 3.066895 5.925050 1.485971 4.513624 2.552031 17 O 8.829724 8.497118 10.992407 7.989800 9.843681 18 N 6.717556 5.721876 8.762967 5.398907 7.269607 19 N 5.451279 4.493348 7.921943 4.249658 6.497766 20 N 6.914167 6.461674 9.306853 6.075195 8.119466 21 N 8.333633 7.683236 10.316594 7.206208 8.971044 22 C 5.209262 2.642869 7.597553 3.651829 5.970065 23 C 6.452226 5.114736 8.413606 5.007423 6.832942 24 C 5.416177 3.341456 7.485462 3.847919 5.824741 25 C 7.403081 5.520016 9.498530 5.851508 7.862225 26 C 6.955706 4.812397 8.933348 5.393086 7.280444 27 C 6.369056 5.492213 8.623951 5.144239 7.190063 28 C 7.758027 7.299578 10.003022 6.836597 8.780693 29 C 7.445150 6.800026 9.616841 6.354314 8.280906 30 C 5.835080 5.182457 8.346398 4.890713 7.074488 31 C 7.924591 7.107805 9.828012 6.692549 8.406368 32 H 2.128228 4.849274 2.786938 3.324833 2.614455 33 H 2.656819 2.156803 4.922972 2.626256 3.942319 34 H 4.529380 6.838135 2.146312 5.532263 3.071884 35 H 2.866438 4.837678 2.137151 4.193128 2.630682 36 H 9.148183 7.403338 11.206077 7.637042 9.603531 37 H 7.458175 5.520816 8.951093 6.043237 7.380399 38 H 4.652236 3.495457 7.174169 3.336070 5.686518 39 H 5.592624 2.782784 7.866866 4.126486 6.276356 40 H 5.959519 3.481464 8.472184 4.423233 6.860967 41 H 6.850913 5.754022 8.516861 5.495817 6.987122 42 H 5.053667 3.137329 6.847997 3.589429 5.208516 43 H 7.442588 5.418180 9.751767 5.883098 8.116624 44 H 7.516762 5.075785 9.582011 5.945686 7.928687 45 H 5.380640 4.751518 7.983439 4.564267 6.775694 46 H 8.563715 7.732532 10.295557 7.322348 8.877394 6 7 8 9 10 6 O 0.000000 7 O 4.626420 0.000000 8 O 2.480447 4.131948 0.000000 9 O 6.885749 4.186122 5.458858 0.000000 10 O 7.494851 4.575198 6.825586 2.456162 0.000000 11 O 5.651195 8.946339 8.116351 11.471760 11.039503 12 O 4.910507 8.105965 7.077798 9.735358 9.249165 13 O 2.766378 5.388154 5.053004 7.978034 7.711254 14 O 4.466040 2.648859 2.730761 2.952768 4.585481 15 O 2.608956 4.997745 2.656121 5.447364 6.150583 16 O 6.983330 2.812709 6.067158 2.659309 2.631628 17 O 7.244381 7.913098 8.812643 12.019977 11.929934 18 N 4.491585 6.469809 6.777476 9.759382 9.325671 19 N 3.194356 5.108960 5.053806 8.728123 8.868354 20 N 5.274658 6.143093 6.596370 10.157002 10.398278 21 N 6.403457 7.729015 8.523324 11.434403 10.928064 22 C 1.451734 5.909916 3.689390 7.933583 8.341012 23 C 3.996604 6.535478 6.383659 9.304741 8.849401 24 C 2.467934 6.040177 4.728844 8.031216 7.982676 25 C 4.252719 7.675645 6.722192 10.219514 9.953357 26 C 3.827067 7.534336 6.131045 9.491043 9.308055 27 C 4.188242 5.954520 6.268940 9.574187 9.398049 28 C 6.036716 6.953181 7.671599 10.988318 10.943709 29 C 5.501541 6.809567 7.460203 10.648038 10.399015 30 C 4.000134 5.260370 5.355525 9.113206 9.450221 31 C 5.878723 7.518765 8.141074 10.926080 10.314936 32 H 5.587213 0.989468 4.945003 3.850364 4.102572 33 H 3.320342 3.736189 0.990793 4.639491 6.221395 34 H 7.949385 4.748222 7.463844 3.290953 0.972638 35 H 6.316536 3.886597 4.658585 0.982510 3.306941 36 H 6.051035 9.232763 8.529589 12.029860 11.616276 37 H 5.040268 8.243042 6.989237 9.451658 9.014555 38 H 2.235254 4.545660 4.175910 7.900138 8.114337 39 H 2.093071 6.514883 3.720279 8.008065 8.566620 40 H 2.015042 6.477316 4.241972 8.839502 9.287786 41 H 4.837878 6.930048 7.133242 9.494464 8.763021 42 H 2.817930 5.871897 4.668955 7.343296 7.208535 43 H 3.966011 7.669485 6.414885 10.405550 10.364441 44 H 4.076684 8.204047 6.250489 9.992958 10.007846 45 H 3.731457 4.879151 4.631528 8.604069 9.208769 46 H 6.570007 8.226965 8.886032 11.426426 10.632533 11 12 13 14 15 11 O 0.000000 12 O 2.698196 0.000000 13 O 3.605678 3.086401 0.000000 14 O 9.718583 8.416592 6.208148 0.000000 15 O 6.992037 5.215788 4.133425 3.827511 0.000000 16 O 11.112247 9.834661 7.560046 3.554506 6.423978 17 O 7.117318 8.817360 6.462211 9.773470 9.681324 18 N 3.208052 4.308154 2.332544 7.888620 6.384044 19 N 5.025826 5.685464 2.877011 6.359981 5.616564 20 N 6.752471 7.920450 5.210668 7.695449 7.752466 21 N 4.551702 6.328164 4.565404 9.518482 8.514263 22 C 4.548916 3.755773 2.433775 5.744539 2.967640 23 C 2.479908 2.886603 1.418830 7.584313 5.478442 24 C 3.650578 2.453289 1.444538 6.251423 3.363547 25 C 1.402300 2.379801 2.351536 8.354417 5.719669 26 C 2.447509 1.413640 2.394929 7.787353 4.662414 27 C 4.264025 5.356124 2.865952 7.438308 6.431161 28 C 6.264924 7.768985 5.302577 8.707415 8.468255 29 C 4.947152 6.461945 4.192475 8.525966 7.795144 30 C 6.234399 7.046900 4.235240 6.587212 6.477277 31 C 3.491200 5.111804 3.655165 9.152516 7.755829 32 H 9.778418 8.869744 6.227306 3.001511 5.728398 33 H 8.925960 7.778077 5.692867 1.874359 3.054851 34 H 11.173839 9.495319 7.901231 5.234230 6.816690 35 H 11.216827 9.571265 7.707907 2.149763 4.981840 36 H 0.970291 3.651270 4.059642 10.160988 7.655838 37 H 3.614387 0.969882 3.610481 8.286791 4.871144 38 H 5.036149 5.209228 2.300302 5.538070 4.604958 39 H 5.122028 3.983825 3.371219 5.915295 2.678117 40 H 4.251578 4.118934 2.798762 6.472361 3.994074 41 H 2.617445 2.720986 2.089067 8.076500 5.944851 42 H 4.419746 2.555765 2.059898 5.880824 2.771550 43 H 2.077118 3.316718 2.704334 8.282465 5.807758 44 H 2.895404 2.086850 3.310860 8.179821 4.834808 45 H 6.951457 7.495646 4.657251 5.924499 6.141572 46 H 3.279698 4.932267 4.091608 9.838839 8.218964 16 17 18 19 20 16 O 0.000000 17 O 10.456998 0.000000 18 N 8.817145 4.605235 0.000000 19 N 7.823137 4.078924 2.489645 0.000000 20 N 8.863686 2.306796 4.098067 2.383749 0.000000 21 N 10.101038 3.062463 2.255862 3.570510 3.770560 22 C 8.153302 7.552111 4.223184 3.612936 5.834940 23 C 8.710652 6.013041 1.450093 3.181921 5.240590 24 C 8.086486 7.586393 3.524336 3.814116 6.181619 25 C 9.911503 6.651347 2.519112 3.894385 5.879759 26 C 9.557828 7.934215 3.688646 4.625298 6.853881 27 C 8.521611 3.605884 1.373962 1.371274 2.739916 28 C 9.569862 1.217165 3.610247 2.862917 1.431986 29 C 9.351575 2.386750 2.218666 2.417291 2.426730 30 C 8.047272 3.470039 3.658449 1.381453 1.286778 31 C 9.783492 4.272825 1.396200 3.546560 4.501170 32 H 1.977824 8.562375 7.256202 6.008270 6.905882 33 H 5.362745 9.324181 7.420220 5.686741 7.106936 34 H 2.694669 11.821533 9.331546 9.003720 10.436755 35 H 2.980852 11.626611 9.503181 8.273285 9.660536 36 H 11.511193 6.488208 3.087279 4.930756 6.364834 37 H 9.798596 9.645777 5.148772 6.302260 8.607154 38 H 7.216331 5.080593 2.806030 1.014503 3.278552 39 H 8.570815 8.593149 5.252556 4.674985 6.833683 40 H 8.906978 6.951424 4.000484 3.268643 5.298755 41 H 8.855292 6.628848 2.068704 4.123956 6.082595 42 H 7.606077 8.458221 4.323130 4.624656 7.007418 43 H 10.091132 6.141242 2.650917 3.414828 5.246725 44 H 10.262074 8.493246 4.538732 5.190232 7.337070 45 H 7.683577 4.362952 4.542253 2.074398 2.059075 46 H 10.324902 5.193712 2.157878 4.539491 5.580154 21 22 23 24 25 21 N 0.000000 22 C 6.275006 0.000000 23 C 3.629643 3.409211 0.000000 24 C 5.753519 1.527901 2.345918 0.000000 25 C 4.366903 3.209158 1.544261 2.375474 0.000000 26 C 5.765781 2.558656 2.371610 1.547782 1.534544 27 C 2.263010 4.257558 2.549988 4.021089 3.402105 28 C 2.583651 6.356586 4.965532 6.409841 5.642297 29 C 1.383594 5.592695 3.633164 5.364108 4.391880 30 C 4.073878 4.653395 4.533893 5.101429 5.170965 31 C 1.304942 5.568582 2.526539 4.806238 3.345473 32 H 8.422752 6.849411 7.338891 6.904343 8.541172 33 H 9.123284 4.572739 7.060649 5.467863 7.530265 34 H 10.801528 8.785489 8.942233 8.320530 10.143685 35 H 11.184053 7.432887 9.075661 7.703704 9.914806 36 H 3.972493 5.053201 2.812495 4.308722 1.936472 37 H 7.236498 3.890808 3.703308 2.707090 3.232507 38 H 4.351185 2.805041 3.037608 3.085213 3.749075 39 H 7.319981 1.093525 4.315242 2.162688 3.900524 40 H 5.838427 1.092414 3.423198 2.184427 2.969091 41 H 3.953154 4.241365 1.096561 2.929199 2.167148 42 H 6.578093 2.154517 3.083938 1.094715 3.285873 43 H 4.276276 2.978561 2.155632 2.693767 1.100692 44 H 6.505064 2.645195 3.349580 2.214535 2.196821 45 H 5.157104 4.624818 5.213808 5.331790 5.779670 46 H 2.132057 6.110143 2.801045 5.141099 3.500203 26 27 28 29 30 26 C 0.000000 27 C 4.480490 0.000000 28 C 6.843284 2.470010 0.000000 29 C 5.659418 1.383431 1.465863 0.000000 30 C 5.933699 2.324022 2.374517 2.707755 0.000000 31 C 4.699839 2.193299 3.576969 2.136271 4.443517 32 H 8.388513 6.778536 7.670479 7.557272 6.114232 33 H 6.926435 6.897799 8.210971 8.051904 5.907391 34 H 9.608035 9.430262 10.891948 10.343354 9.572814 35 H 9.195154 9.221950 10.581595 10.311390 8.588663 36 H 3.262983 4.029766 5.742220 4.469111 6.016472 37 H 1.951444 6.121562 8.561462 7.295391 7.649676 38 H 4.146346 2.093103 3.865775 3.332908 2.098559 39 H 2.917190 5.340359 7.405586 6.663638 5.639446 40 H 2.743505 3.886453 5.797437 5.112902 4.209271 41 H 2.771580 3.355241 5.664039 4.255571 5.452704 42 H 2.191948 4.874325 7.274483 6.224909 5.884833 43 H 2.152912 3.105664 5.127837 4.058953 4.551672 44 H 1.099540 5.178974 7.413780 6.329078 6.400286 45 H 6.323366 3.283821 3.367869 3.796476 1.090217 46 H 4.803053 3.221703 4.605613 3.193986 5.508133 31 32 33 34 35 31 C 0.000000 32 H 8.231396 0.000000 33 H 8.763531 4.419379 0.000000 34 H 10.219249 4.177110 6.893377 0.000000 35 H 10.721058 3.709716 3.782992 4.117250 0.000000 36 H 3.078411 10.070683 9.349822 11.712254 11.750463 37 H 6.029091 8.981252 7.653129 9.329655 9.303619 38 H 4.076218 5.489862 4.826813 8.325156 7.434449 39 H 6.572259 7.425738 4.606749 9.104212 7.480609 40 H 5.261357 7.448533 5.182450 9.695857 8.294202 41 H 2.697108 7.643768 7.739313 8.781809 9.375074 42 H 5.573868 6.659309 5.283942 7.589146 7.091681 43 H 3.525894 8.587193 7.283224 10.593623 10.006322 44 H 5.524911 9.090923 7.111416 10.383496 9.628522 45 H 5.456665 5.750497 5.141745 9.410435 7.995908 46 H 1.082595 8.898143 9.505356 10.500516 11.289132 36 37 38 39 40 36 H 0.000000 37 H 4.575323 0.000000 38 H 5.133378 5.707834 0.000000 39 H 5.714689 3.876911 3.855019 0.000000 40 H 4.590025 4.421480 2.700473 1.781794 0.000000 41 H 3.047187 3.549209 3.975354 5.047581 4.400862 42 H 5.172305 2.471664 3.796072 2.428433 3.073582 43 H 2.222932 4.060340 3.375664 3.713877 2.383057 44 H 3.653344 2.314561 4.707039 2.667483 2.670034 45 H 6.819967 7.992817 2.359603 5.500319 4.250004 46 H 2.908031 5.869825 4.957346 7.044134 5.877305 41 42 43 44 45 41 H 0.000000 42 H 3.373284 0.000000 43 H 3.049084 3.753185 0.000000 44 H 3.832278 2.801796 2.429790 0.000000 45 H 6.163065 6.029033 5.119653 6.695261 0.000000 46 H 2.574431 5.815512 3.932580 5.659468 6.502719 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.068967 0.623667 0.330447 2 15 0 -1.298095 -1.253789 1.633427 3 15 0 -5.283918 0.618438 -1.317672 4 8 0 -1.672241 -0.134499 0.445516 5 8 0 -3.793436 -0.029064 -0.972290 6 8 0 0.278583 -0.987873 1.755963 7 8 0 -2.638866 2.083579 -0.103726 8 8 0 -1.851999 -0.577294 2.957905 9 8 0 -6.242989 -0.041309 -0.240696 10 8 0 -5.731094 -0.137412 -2.641001 11 8 0 4.902391 -2.636935 -1.043503 12 8 0 2.586713 -3.980489 -1.379299 13 8 0 1.649705 -1.133611 -0.642294 14 8 0 -3.939969 0.461812 1.537449 15 8 0 -1.693977 -2.626325 1.275204 16 8 0 -5.145604 2.096668 -1.379433 17 8 0 4.931011 4.359902 0.260210 18 7 0 3.469070 0.230698 -1.161265 19 7 0 2.324470 1.267744 0.791363 20 7 0 3.166224 3.412098 1.404107 21 7 0 4.951882 1.886701 -1.545759 22 6 0 1.210065 -2.083098 1.555080 23 6 0 2.947262 -1.121144 -1.216114 24 6 0 1.436521 -2.371100 0.071754 25 6 0 3.754652 -2.153307 -0.399106 26 6 0 2.692831 -3.239331 -0.180215 27 6 0 3.249541 1.206269 -0.219011 28 6 0 4.167554 3.419601 0.380454 29 6 0 4.159961 2.219391 -0.461088 30 6 0 2.346535 2.429358 1.538746 31 6 0 4.524154 0.717106 -1.935591 32 1 0 -3.390359 2.523220 -0.573853 33 1 0 -2.769754 -0.226649 2.829672 34 1 0 -5.580045 0.406755 -3.432892 35 1 0 -5.856269 0.040892 0.658757 36 1 0 5.609289 -1.982192 -0.929169 37 1 0 1.929085 -4.681572 -1.250152 38 1 0 1.553719 0.611042 0.853821 39 1 0 0.842007 -2.980659 2.059771 40 1 0 2.123813 -1.743073 2.047845 41 1 0 2.927828 -1.431344 -2.267705 42 1 0 0.542957 -2.845548 -0.346388 43 1 0 3.996794 -1.701697 0.575029 44 1 0 2.935470 -3.885107 0.675990 45 1 0 1.581598 2.463740 2.314802 46 1 0 4.896760 0.147088 -2.777170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1780026 0.0674494 0.0589239 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4121.4201088766 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50674755 A.U. after 13 cycles Convg = 0.7285D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000806815 RMS 0.000181003 Step number 68 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D-01 RLast= 1.83D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.05116 0.00080 0.00307 0.00407 0.00564 Eigenvalues --- 0.00679 0.00782 0.00978 0.01071 0.01282 Eigenvalues --- 0.01321 0.01497 0.01875 0.02035 0.02266 Eigenvalues --- 0.02327 0.02451 0.02551 0.02772 0.02824 Eigenvalues --- 0.02900 0.03094 0.03283 0.03645 0.04216 Eigenvalues --- 0.04467 0.04814 0.04935 0.05377 0.05392 Eigenvalues --- 0.05552 0.05640 0.05663 0.05871 0.06060 Eigenvalues --- 0.06137 0.06953 0.07543 0.07661 0.07960 Eigenvalues --- 0.08638 0.09795 0.12023 0.12672 0.13201 Eigenvalues --- 0.13817 0.13940 0.14478 0.15118 0.15310 Eigenvalues --- 0.15617 0.15739 0.15871 0.15959 0.16023 Eigenvalues --- 0.16060 0.16167 0.16213 0.16377 0.16649 Eigenvalues --- 0.16904 0.17143 0.17368 0.17704 0.18765 Eigenvalues --- 0.19847 0.20443 0.20917 0.21607 0.21790 Eigenvalues --- 0.22614 0.22858 0.23762 0.24384 0.24849 Eigenvalues --- 0.24962 0.25008 0.25243 0.25497 0.26906 Eigenvalues --- 0.27223 0.27648 0.28245 0.28907 0.30792 Eigenvalues --- 0.32206 0.33924 0.34079 0.34222 0.34277 Eigenvalues --- 0.34317 0.34427 0.36343 0.37901 0.39014 Eigenvalues --- 0.40124 0.40422 0.41651 0.42323 0.44147 Eigenvalues --- 0.45376 0.45615 0.49622 0.50949 0.51108 Eigenvalues --- 0.51506 0.51996 0.54528 0.55019 0.56485 Eigenvalues --- 0.56796 0.58202 0.58813 0.61341 0.63504 Eigenvalues --- 0.66325 0.70147 0.74665 0.76691 0.77884 Eigenvalues --- 0.79330 0.81573 0.90453 0.91837 0.95100 Eigenvalues --- 0.95471 0.97528 0.99167 1.00251 1.00939 Eigenvalues --- 1.02463 1.190391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.051165 Eigenvector: 1 R1 -0.00706 R2 0.02934 R3 -0.01878 R4 -0.00616 R5 -0.04829 R6 -0.00642 R7 0.00291 R8 0.00013 R9 -0.00779 R10 0.00059 R11 -0.00028 R12 0.00574 R13 0.02279 R14 0.02644 R15 -0.00842 R16 -0.00360 R17 -0.00076 R18 -0.00668 R19 0.00206 R20 -0.01134 R21 0.00069 R22 -0.00664 R23 0.01309 R24 -0.00074 R25 0.01855 R26 -0.00729 R27 0.00192 R28 -0.00524 R29 0.01098 R30 -0.00028 R31 -0.00829 R32 -0.00307 R33 -0.00221 R34 0.00140 R35 0.00175 R36 -0.00253 R37 0.00032 R38 0.00699 R39 0.00133 R40 -0.00413 R41 0.00078 R42 -0.00151 R43 0.00940 R44 0.00015 R45 0.00160 R46 -0.00362 R47 0.00094 R48 -0.00246 A1 -0.04407 A2 0.04074 A3 0.00412 A4 -0.01257 A5 -0.01699 A6 0.02209 A7 0.03875 A8 0.00247 A9 -0.02659 A10 0.00187 A11 -0.02375 A12 0.01537 A13 0.00894 A14 0.00496 A15 0.00619 A16 0.01760 A17 -0.02440 A18 -0.00811 A19 0.10374 A20 -0.03467 A21 0.00933 A22 0.01949 A23 0.01269 A24 0.01538 A25 -0.00332 A26 0.00538 A27 0.00590 A28 0.01102 A29 -0.00608 A30 -0.00250 A31 -0.00169 A32 -0.00681 A33 -0.00367 A34 0.01496 A35 0.00866 A36 -0.00201 A37 0.00266 A38 -0.00412 A39 -0.01119 A40 -0.00261 A41 0.01065 A42 0.00424 A43 0.02240 A44 -0.00220 A45 -0.00275 A46 -0.02206 A47 -0.01580 A48 0.02086 A49 0.00274 A50 -0.00948 A51 0.00467 A52 0.02798 A53 -0.01929 A54 -0.00691 A55 0.00884 A56 0.00284 A57 0.00401 A58 0.00812 A59 -0.00756 A60 -0.01780 A61 0.00011 A62 0.01822 A63 0.00514 A64 -0.00364 A65 -0.00822 A66 -0.01157 A67 -0.01059 A68 0.00270 A69 0.00807 A70 0.00220 A71 0.00008 A72 -0.00229 A73 -0.00034 A74 0.00337 A75 -0.00261 A76 -0.00376 A77 -0.00677 A78 0.01076 A79 0.00129 A80 -0.00954 A81 0.00786 D1 -0.23077 D2 -0.21709 D3 -0.27843 D4 0.13072 D5 0.15407 D6 0.16169 D7 -0.19634 D8 -0.15936 D9 -0.14156 D10 0.30234 D11 0.31601 D12 0.31931 D13 0.07417 D14 0.06074 D15 0.05620 D16 0.09782 D17 0.14022 D18 0.12077 D19 -0.01163 D20 -0.03517 D21 -0.03184 D22 -0.04566 D23 -0.03209 D24 -0.04572 D25 -0.00464 D26 -0.02133 D27 0.00220 D28 0.07963 D29 0.08405 D30 0.08693 D31 -0.07200 D32 -0.05365 D33 -0.07189 D34 -0.01321 D35 -0.01879 D36 -0.02003 D37 0.07170 D38 0.05635 D39 0.07852 D40 -0.02982 D41 -0.05938 D42 -0.04874 D43 0.05606 D44 0.05703 D45 0.05643 D46 -0.00893 D47 -0.00797 D48 -0.00856 D49 -0.02281 D50 -0.03657 D51 0.03194 D52 0.01818 D53 0.04127 D54 0.06004 D55 -0.01121 D56 0.00755 D57 -0.05681 D58 -0.04126 D59 -0.03341 D60 -0.01786 D61 0.04442 D62 0.02397 D63 0.02377 D64 0.00332 D65 0.00189 D66 0.00342 D67 -0.02607 D68 -0.00460 D69 0.01260 D70 -0.04955 D71 -0.00071 D72 -0.02101 D73 0.13339 D74 0.14107 D75 0.13759 D76 0.12810 D77 0.13578 D78 0.13230 D79 0.13888 D80 0.14657 D81 0.14309 D82 -0.01486 D83 -0.02801 D84 -0.00919 D85 -0.00108 D86 -0.01422 D87 0.00459 D88 -0.02099 D89 -0.03414 D90 -0.01533 D91 0.01959 D92 0.03859 D93 0.01918 D94 0.00613 D95 0.02512 D96 0.00572 D97 0.01612 D98 0.03511 D99 0.01570 D100 -0.02165 D101 -0.02700 D102 -0.01009 D103 -0.00467 D104 -0.01001 D105 0.00690 D106 -0.01569 D107 -0.02104 D108 -0.00413 D109 -0.01973 D110 0.03530 D111 -0.03203 D112 0.02300 D113 0.06681 D114 -0.00086 D115 0.06520 D116 -0.00247 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.66429 0.22440 0.46640 0.17432 -0.52941 Cosine: 0.589 > 0.500 Length: 0.833 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.06674006 RMS(Int)= 0.00069905 Iteration 2 RMS(Cart)= 0.00166452 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01108 0.00036 -0.00042 -0.00007 -0.00049 3.01059 R2 3.07511 0.00012 -0.00095 0.00129 0.00033 3.07545 R3 2.99081 -0.00027 0.00048 -0.00099 -0.00051 2.99030 R4 2.82935 -0.00041 -0.00003 0.00063 0.00060 2.82995 R5 3.16433 0.00040 -0.00113 0.00269 0.00155 3.16589 R6 3.03043 -0.00059 -0.00039 0.00155 0.00116 3.03159 R7 2.99907 0.00069 0.00047 -0.00217 -0.00170 2.99737 R8 2.78304 -0.00005 0.00021 -0.00026 -0.00005 2.78298 R9 3.13950 -0.00025 0.00073 0.00003 0.00075 3.14025 R10 2.99685 0.00021 -0.00048 0.00048 -0.00000 2.99684 R11 3.00132 -0.00041 0.00019 -0.00017 0.00002 3.00134 R12 2.80808 0.00047 -0.00038 0.00049 0.00011 2.80819 R13 2.74338 -0.00028 0.00115 -0.00156 -0.00040 2.74298 R14 1.86982 0.00051 -0.00029 0.00028 -0.00000 1.86982 R15 1.87233 -0.00065 0.00000 0.00063 0.00063 1.87296 R16 1.85667 0.00064 -0.00044 0.00089 0.00045 1.85712 R17 1.83802 0.00009 -0.00003 0.00003 -0.00000 1.83802 R18 2.64996 -0.00007 -0.00018 0.00036 0.00018 2.65015 R19 1.83358 0.00004 -0.00009 0.00013 0.00005 1.83363 R20 2.67139 -0.00002 0.00002 0.00016 0.00019 2.67158 R21 1.83281 0.00002 -0.00003 0.00007 0.00004 1.83285 R22 2.68120 0.00032 -0.00052 0.00123 0.00070 2.68190 R23 2.72978 0.00011 -0.00013 -0.00005 -0.00018 2.72960 R24 2.30011 -0.00002 0.00005 -0.00015 -0.00010 2.30001 R25 2.74028 0.00015 0.00000 -0.00006 -0.00006 2.74022 R26 2.59641 0.00004 0.00020 -0.00031 -0.00008 2.59633 R27 2.63844 0.00002 -0.00004 0.00005 0.00003 2.63847 R28 2.59133 -0.00024 0.00008 0.00003 0.00012 2.59146 R29 2.61057 -0.00001 -0.00006 0.00048 0.00043 2.61100 R30 1.91713 -0.00002 -0.00004 0.00011 0.00007 1.91721 R31 2.70606 0.00016 -0.00011 0.00049 0.00037 2.70643 R32 2.43166 0.00017 -0.00006 0.00005 -0.00001 2.43164 R33 2.61461 0.00019 -0.00006 0.00029 0.00021 2.61482 R34 2.46598 0.00003 -0.00004 0.00014 0.00008 2.46607 R35 2.88732 0.00016 0.00003 -0.00032 -0.00028 2.88703 R36 2.06646 -0.00002 -0.00008 0.00004 -0.00004 2.06642 R37 2.06436 0.00005 -0.00007 0.00021 0.00014 2.06450 R38 2.91823 -0.00006 0.00003 0.00023 0.00026 2.91849 R39 2.07220 -0.00001 0.00003 -0.00005 -0.00002 2.07218 R40 2.92488 -0.00025 0.00004 -0.00007 -0.00003 2.92485 R41 2.06871 0.00004 -0.00003 0.00025 0.00022 2.06893 R42 2.89987 0.00008 0.00006 -0.00005 0.00001 2.89988 R43 2.08001 0.00009 -0.00011 -0.00001 -0.00012 2.07989 R44 2.07783 0.00002 0.00007 -0.00022 -0.00014 2.07768 R45 2.61431 -0.00017 0.00022 -0.00061 -0.00040 2.61391 R46 2.77008 0.00000 -0.00003 -0.00001 -0.00005 2.77003 R47 2.06021 -0.00003 0.00005 -0.00003 0.00002 2.06023 R48 2.04581 -0.00002 -0.00002 0.00004 0.00002 2.04583 A1 1.83093 -0.00020 0.00017 0.00119 0.00136 1.83229 A2 1.79313 -0.00007 -0.00040 0.00112 0.00072 1.79385 A3 1.98262 0.00010 0.00072 -0.00160 -0.00088 1.98174 A4 1.84562 0.00009 0.00033 -0.00006 0.00027 1.84589 A5 1.92093 -0.00007 -0.00048 -0.00033 -0.00081 1.92012 A6 2.07027 0.00012 -0.00028 -0.00002 -0.00031 2.06996 A7 1.73458 -0.00030 -0.00085 0.00359 0.00274 1.73732 A8 1.80199 0.00019 0.00023 -0.00012 0.00012 1.80210 A9 1.97180 -0.00002 0.00053 -0.00326 -0.00272 1.96908 A10 1.78104 0.00016 0.00019 -0.00117 -0.00098 1.78006 A11 2.02352 0.00003 0.00084 -0.00217 -0.00133 2.02219 A12 2.10185 -0.00007 -0.00100 0.00349 0.00249 2.10434 A13 1.81238 -0.00003 -0.00034 0.00006 -0.00028 1.81210 A14 1.81351 0.00000 -0.00118 0.00227 0.00109 1.81460 A15 1.88899 0.00020 0.00051 -0.00146 -0.00095 1.88804 A16 1.76969 0.00000 0.00116 -0.00180 -0.00064 1.76904 A17 2.09251 -0.00009 -0.00134 0.00289 0.00154 2.09405 A18 2.05444 -0.00007 0.00100 -0.00169 -0.00069 2.05374 A19 2.17141 0.00026 0.00025 -0.00148 -0.00123 2.17018 A20 1.99271 0.00064 -0.00147 0.00190 0.00043 1.99315 A21 2.08883 0.00034 0.00116 -0.00427 -0.00312 2.08572 A22 1.91113 -0.00014 0.00011 0.00007 0.00018 1.91132 A23 1.94565 -0.00019 -0.00017 0.00083 0.00066 1.94631 A24 1.92715 0.00018 0.00078 -0.00118 -0.00040 1.92675 A25 1.94807 -0.00011 0.00057 -0.00054 0.00003 1.94810 A26 1.88538 0.00003 0.00007 0.00001 0.00008 1.88546 A27 1.89330 0.00019 -0.00025 0.00061 0.00036 1.89366 A28 1.92027 -0.00005 0.00007 0.00013 0.00015 1.92043 A29 2.25284 -0.00016 0.00067 -0.00215 -0.00162 2.25122 A30 2.18429 0.00019 -0.00029 0.00062 0.00018 2.18447 A31 1.82731 -0.00002 0.00006 -0.00023 -0.00023 1.82709 A32 2.01036 0.00008 0.00032 -0.00069 -0.00040 2.00996 A33 2.12806 -0.00039 0.00069 -0.00185 -0.00125 2.12680 A34 2.12132 0.00031 -0.00035 0.00023 -0.00019 2.12113 A35 2.12261 0.00005 -0.00007 0.00027 0.00020 2.12281 A36 1.83599 -0.00001 0.00005 -0.00010 -0.00006 1.83593 A37 1.95157 -0.00081 -0.00014 -0.00132 -0.00147 1.95011 A38 1.91708 0.00029 0.00019 -0.00119 -0.00100 1.91608 A39 1.81260 0.00026 -0.00060 0.00177 0.00117 1.81376 A40 1.92115 0.00022 0.00032 0.00030 0.00062 1.92177 A41 1.95262 0.00012 0.00022 -0.00030 -0.00007 1.95255 A42 1.90586 -0.00007 -0.00003 0.00081 0.00078 1.90663 A43 1.89862 0.00002 -0.00017 0.00031 0.00015 1.89877 A44 1.83206 -0.00010 0.00001 0.00048 0.00047 1.83253 A45 1.94889 -0.00003 0.00035 -0.00081 -0.00045 1.94844 A46 1.99868 0.00007 -0.00011 0.00025 0.00014 1.99883 A47 1.88217 0.00007 0.00002 0.00003 0.00005 1.88222 A48 1.90451 -0.00004 -0.00008 -0.00029 -0.00038 1.90413 A49 1.91801 -0.00032 -0.00059 0.00141 0.00082 1.91883 A50 1.85489 0.00004 0.00019 -0.00044 -0.00027 1.85463 A51 1.87856 0.00003 0.00014 -0.00057 -0.00042 1.87814 A52 1.96501 0.00039 0.00019 -0.00008 0.00012 1.96513 A53 1.90873 -0.00008 0.00006 0.00012 0.00017 1.90890 A54 1.93611 -0.00008 0.00002 -0.00045 -0.00044 1.93567 A55 1.99909 0.00003 -0.00025 -0.00006 -0.00031 1.99878 A56 1.96905 -0.00009 0.00023 -0.00053 -0.00029 1.96876 A57 1.94780 0.00002 0.00026 -0.00055 -0.00029 1.94751 A58 1.75862 0.00005 0.00003 0.00009 0.00010 1.75873 A59 1.88495 0.00003 -0.00036 0.00124 0.00087 1.88582 A60 1.89268 -0.00004 0.00006 -0.00006 0.00000 1.89268 A61 1.95116 0.00010 0.00013 -0.00011 0.00002 1.95118 A62 1.87759 -0.00006 -0.00001 -0.00052 -0.00052 1.87706 A63 1.94889 0.00004 -0.00007 0.00019 0.00012 1.94901 A64 1.75979 0.00003 0.00013 -0.00046 -0.00034 1.75944 A65 1.96255 -0.00005 0.00004 0.00011 0.00015 1.96270 A66 1.95415 -0.00007 -0.00021 0.00072 0.00052 1.95467 A67 2.27172 -0.00030 0.00063 -0.00154 -0.00095 2.27077 A68 1.87008 0.00009 -0.00016 0.00049 0.00036 1.87043 A69 2.14129 0.00021 -0.00047 0.00105 0.00059 2.14189 A70 2.10979 -0.00001 -0.00004 0.00003 -0.00001 2.10979 A71 2.18838 0.00001 -0.00003 0.00013 0.00010 2.18848 A72 1.98502 -0.00001 0.00007 -0.00016 -0.00010 1.98492 A73 1.91533 -0.00004 0.00004 -0.00018 -0.00014 1.91519 A74 2.27048 0.00016 -0.00022 0.00053 0.00030 2.27078 A75 2.09735 -0.00012 0.00019 -0.00036 -0.00016 2.09719 A76 2.20900 -0.00022 -0.00003 -0.00015 -0.00016 2.20884 A77 1.98277 0.00009 0.00006 0.00010 0.00015 1.98292 A78 2.09133 0.00012 -0.00003 0.00004 -0.00000 2.09133 A79 1.97606 -0.00002 0.00002 0.00001 0.00007 1.97613 A80 2.10341 0.00001 0.00016 -0.00017 -0.00002 2.10339 A81 2.20351 0.00000 -0.00018 0.00013 -0.00006 2.20345 D1 -1.89495 0.00037 -0.00813 0.03491 0.02678 -1.86817 D2 2.46191 0.00037 -0.00840 0.03416 0.02576 2.48767 D3 0.20362 0.00020 -0.00821 0.03440 0.02619 0.22981 D4 -3.12982 0.00003 -0.00428 0.00636 0.00208 -3.12775 D5 -1.24159 -0.00009 -0.00454 0.00803 0.00349 -1.23810 D6 1.01430 0.00008 -0.00498 0.00774 0.00276 1.01706 D7 2.71719 -0.00005 0.00255 -0.00887 -0.00632 2.71088 D8 0.80190 0.00017 0.00240 -0.01058 -0.00817 0.79373 D9 -1.36308 0.00011 0.00298 -0.01007 -0.00709 -1.37018 D10 -2.59725 -0.00007 0.00564 -0.01631 -0.01068 -2.60793 D11 -0.76736 0.00006 0.00564 -0.01654 -0.01090 -0.77825 D12 1.53083 0.00009 0.00491 -0.01439 -0.00948 1.52134 D13 -2.14940 0.00056 -0.01292 0.04495 0.03203 -2.11737 D14 2.28675 0.00040 -0.01299 0.04438 0.03140 2.31815 D15 -0.03135 0.00034 -0.01243 0.04234 0.02991 -0.00144 D16 0.81807 0.00030 0.00355 -0.01658 -0.01304 0.80503 D17 2.61223 0.00007 0.00277 -0.01314 -0.01037 2.60185 D18 -1.40039 0.00021 0.00334 -0.01458 -0.01124 -1.41163 D19 -1.33664 0.00001 0.00920 -0.01052 -0.00132 -1.33796 D20 3.10169 0.00001 0.00844 -0.00933 -0.00089 3.10080 D21 0.90489 -0.00001 0.00767 -0.00786 -0.00019 0.90469 D22 0.85913 -0.00001 -0.00721 0.00239 -0.00482 0.85431 D23 2.73688 -0.00001 -0.00819 0.00425 -0.00394 2.73294 D24 -1.25068 -0.00018 -0.00676 0.00244 -0.00432 -1.25500 D25 -1.74842 -0.00020 -0.01102 0.02353 0.01251 -1.73591 D26 2.65789 -0.00017 -0.01069 0.02339 0.01270 2.67059 D27 0.33917 0.00001 -0.01066 0.02238 0.01171 0.35088 D28 1.39162 -0.00002 -0.00565 0.01747 0.01183 1.40345 D29 -0.74663 0.00005 -0.00609 0.01883 0.01273 -0.73389 D30 -2.78312 -0.00014 -0.00582 0.01750 0.01168 -2.77144 D31 1.41259 -0.00000 0.00505 -0.00789 -0.00283 1.40977 D32 -2.87209 0.00002 0.00509 -0.00818 -0.00310 -2.87519 D33 -0.73593 -0.00009 0.00554 -0.00906 -0.00352 -0.73946 D34 -1.24218 -0.00001 0.00275 -0.00949 -0.00675 -1.24893 D35 3.12446 -0.00007 0.00254 -0.00862 -0.00607 3.11839 D36 0.97369 0.00003 0.00284 -0.00928 -0.00644 0.96725 D37 -2.51932 -0.00002 -0.00111 0.00575 0.00464 -2.51468 D38 -0.37259 0.00002 -0.00133 0.00649 0.00517 -0.36743 D39 1.68867 -0.00011 -0.00124 0.00601 0.00476 1.69343 D40 2.05339 0.00028 0.00177 -0.00714 -0.00538 2.04801 D41 -0.07740 -0.00004 0.00177 -0.00759 -0.00582 -0.08322 D42 -2.15265 0.00002 0.00158 -0.00654 -0.00496 -2.15761 D43 0.56632 -0.00018 -0.00330 0.01503 0.01171 0.57803 D44 -1.47681 -0.00012 -0.00314 0.01407 0.01092 -1.46589 D45 2.68288 -0.00016 -0.00297 0.01426 0.01128 2.69416 D46 -2.81457 -0.00011 -0.00249 0.00392 0.00144 -2.81313 D47 1.42548 -0.00005 -0.00233 0.00296 0.00065 1.42613 D48 -0.69801 -0.00009 -0.00215 0.00315 0.00101 -0.69700 D49 -0.21488 0.00004 0.00052 -0.00794 -0.00741 -0.22228 D50 2.94191 0.00005 0.00046 -0.00805 -0.00758 2.93433 D51 3.12844 -0.00005 -0.00012 0.00127 0.00116 3.12959 D52 0.00204 -0.00004 -0.00018 0.00116 0.00098 0.00302 D53 -2.95106 0.00001 -0.00059 0.00794 0.00736 -2.94371 D54 0.21108 -0.00005 -0.00081 0.00897 0.00817 0.21925 D55 -0.00086 0.00004 0.00017 -0.00121 -0.00105 -0.00191 D56 -3.12190 -0.00002 -0.00005 -0.00018 -0.00024 -3.12214 D57 -3.10270 0.00002 -0.00075 0.00154 0.00080 -3.10190 D58 0.02164 0.00001 -0.00067 0.00165 0.00099 0.02263 D59 -0.18889 0.00006 0.00168 -0.00952 -0.00786 -0.19675 D60 2.93545 0.00005 0.00176 -0.00940 -0.00767 2.92778 D61 -0.04413 -0.00003 0.00022 -0.00149 -0.00126 -0.04538 D62 3.11111 -0.00007 0.00024 -0.00034 -0.00008 3.11103 D63 -2.95890 0.00002 -0.00226 0.00982 0.00752 -2.95138 D64 0.19635 -0.00001 -0.00224 0.01097 0.00869 0.20504 D65 3.13394 0.00004 -0.00012 -0.00170 -0.00182 3.13211 D66 -0.00698 0.00001 -0.00036 -0.00076 -0.00111 -0.00809 D67 0.03737 0.00003 0.00029 0.00112 0.00140 0.03877 D68 -3.11865 0.00007 0.00027 -0.00009 0.00016 -3.11848 D69 0.00201 -0.00001 -0.00005 0.00007 0.00002 0.00203 D70 -3.13162 0.00000 -0.00064 0.00078 0.00015 -3.13147 D71 -0.00069 -0.00002 -0.00007 0.00071 0.00064 -0.00005 D72 3.11895 0.00005 0.00016 -0.00039 -0.00022 3.11872 D73 0.79767 -0.00016 -0.00147 0.01063 0.00916 0.80683 D74 2.86159 -0.00008 -0.00151 0.01096 0.00944 2.87103 D75 -1.26088 0.00004 -0.00133 0.01041 0.00909 -1.25179 D76 2.93359 -0.00019 -0.00110 0.00841 0.00732 2.94091 D77 -1.28567 -0.00011 -0.00114 0.00875 0.00760 -1.27807 D78 0.87505 0.00000 -0.00096 0.00820 0.00724 0.88229 D79 -1.22726 -0.00005 -0.00077 0.00945 0.00869 -1.21857 D80 0.83666 0.00004 -0.00081 0.00978 0.00897 0.84563 D81 2.99738 0.00015 -0.00062 0.00924 0.00861 3.00600 D82 2.78673 -0.00008 0.00050 -0.00334 -0.00285 2.78388 D83 0.66824 -0.00001 0.00033 -0.00274 -0.00242 0.66582 D84 -1.31445 0.00000 0.00037 -0.00314 -0.00277 -1.31722 D85 -1.41557 -0.00007 0.00024 -0.00251 -0.00227 -1.41783 D86 2.74913 -0.00001 0.00007 -0.00190 -0.00183 2.74730 D87 0.76644 0.00001 0.00012 -0.00231 -0.00219 0.76425 D88 0.69565 0.00003 0.00012 -0.00251 -0.00239 0.69326 D89 -1.42284 0.00009 -0.00005 -0.00191 -0.00196 -1.42480 D90 2.87766 0.00011 -0.00000 -0.00231 -0.00231 2.87535 D91 -1.49992 0.00004 -0.00159 0.00639 0.00480 -1.49511 D92 0.49072 0.00003 -0.00148 0.00551 0.00403 0.49476 D93 2.57481 -0.00005 -0.00162 0.00613 0.00451 2.57932 D94 2.68262 0.00018 -0.00109 0.00499 0.00391 2.68652 D95 -1.60993 0.00017 -0.00098 0.00412 0.00314 -1.60679 D96 0.47415 0.00009 -0.00113 0.00474 0.00361 0.47776 D97 0.53715 0.00006 -0.00130 0.00523 0.00392 0.54108 D98 2.52779 0.00005 -0.00119 0.00435 0.00315 2.53095 D99 -1.67131 -0.00003 -0.00134 0.00497 0.00363 -1.66768 D100 -0.77742 0.00000 0.00113 -0.00202 -0.00089 -0.77831 D101 -2.82294 -0.00011 0.00093 -0.00150 -0.00056 -2.82350 D102 1.37013 -0.00004 0.00090 -0.00168 -0.00078 1.36935 D103 1.36217 0.00003 0.00096 -0.00230 -0.00134 1.36083 D104 -0.68335 -0.00008 0.00076 -0.00177 -0.00101 -0.68435 D105 -2.77347 -0.00001 0.00073 -0.00196 -0.00122 -2.77469 D106 -2.94420 0.00007 0.00059 -0.00091 -0.00032 -2.94452 D107 1.29347 -0.00004 0.00039 -0.00038 0.00001 1.29348 D108 -0.79665 0.00003 0.00036 -0.00057 -0.00021 -0.79686 D109 -0.00258 0.00003 0.00015 -0.00081 -0.00066 -0.00324 D110 3.13196 0.00002 0.00067 -0.00143 -0.00077 3.13119 D111 -3.13038 0.00005 0.00008 -0.00088 -0.00080 -3.13118 D112 0.00417 0.00004 0.00060 -0.00151 -0.00091 0.00326 D113 -0.02024 -0.00008 0.00032 0.00117 0.00149 -0.01874 D114 3.13003 -0.00007 -0.00032 0.00195 0.00163 3.13166 D115 3.12064 -0.00005 0.00057 0.00018 0.00075 3.12139 D116 -0.01228 -0.00004 -0.00007 0.00095 0.00089 -0.01139 Item Value Threshold Converged? Maximum Force 0.000807 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.386223 0.010000 NO RMS Displacement 0.067750 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.890689 0.000000 3 P 2.761728 5.290651 0.000000 4 O 1.593134 1.675315 4.090450 0.000000 5 O 1.627456 3.796706 1.661748 2.554853 0.000000 6 O 3.985227 1.604247 6.555655 2.504248 4.992720 7 O 1.582397 4.003203 3.256994 2.481405 2.559621 8 O 3.138683 1.586138 5.604930 2.557514 4.407421 9 O 3.294289 5.414899 1.585861 4.625356 2.556533 10 O 4.062936 6.242942 1.588241 5.101903 2.560883 11 O 8.708360 6.899214 10.682765 7.181273 9.066492 12 O 7.436186 5.620791 9.040492 5.977997 7.445196 13 O 5.118331 3.742549 7.187695 3.630667 5.572517 14 O 1.497545 3.152360 3.161203 2.585894 2.561163 15 O 3.645380 1.472691 5.462922 2.624740 3.995722 16 O 3.066662 5.920699 1.486030 4.512728 2.551540 17 O 8.926963 8.517283 11.160537 8.062968 9.994685 18 N 6.741034 5.740112 8.820495 5.422590 7.329297 19 N 5.521843 4.512489 8.025331 4.310655 6.598342 20 N 7.021502 6.480566 9.469800 6.156423 8.267488 21 N 8.383893 7.703489 10.420621 7.248874 9.070766 22 C 5.198130 2.640838 7.573363 3.638452 5.942751 23 C 6.448906 5.129836 8.427879 5.008581 6.851197 24 C 5.384418 3.344250 7.446841 3.818918 5.786162 25 C 7.393723 5.526105 9.489141 5.844566 7.854235 26 C 6.921514 4.811431 8.883193 5.363707 7.231695 27 C 6.423593 5.512264 8.718970 5.192021 7.283358 28 C 7.850356 7.319805 10.157051 6.907885 8.921682 29 C 7.512685 6.820523 9.737646 6.409823 8.395413 30 C 5.935506 5.200877 8.488150 4.969871 7.206389 31 C 7.952020 7.126703 9.898002 6.718818 8.476877 32 H 2.128111 4.854741 2.783049 3.323934 2.611539 33 H 2.654878 2.156680 4.914567 2.621307 3.930107 34 H 4.525872 6.816778 2.146342 5.527400 3.067446 35 H 2.866350 4.827688 2.137048 4.193031 2.628225 36 H 9.148181 7.411080 11.211331 7.638246 9.609767 37 H 7.394144 5.519610 8.853803 5.992076 7.288459 38 H 4.706238 3.515035 7.250751 3.387413 5.763949 39 H 5.571847 2.774054 7.819461 4.103228 6.224243 40 H 5.962949 3.479430 8.464925 4.422680 6.850281 41 H 6.835564 5.771289 8.520742 5.488722 6.997415 42 H 4.995342 3.135763 6.777367 3.536276 5.136796 43 H 7.450018 5.423908 9.759255 5.889000 8.123044 44 H 7.482711 5.068776 9.520700 5.915100 7.867657 45 H 5.494301 4.768077 8.130962 4.651144 6.910992 46 H 8.575212 7.750438 10.345092 7.336640 8.929673 6 7 8 9 10 6 O 0.000000 7 O 4.646348 0.000000 8 O 2.479241 4.153182 0.000000 9 O 6.882257 4.184838 5.446301 0.000000 10 O 7.491970 4.574941 6.812660 2.455523 0.000000 11 O 5.653850 8.924465 8.120298 11.466440 11.026771 12 O 4.909068 8.026760 7.084917 9.690345 9.164146 13 O 2.769701 5.355022 5.053058 7.991867 7.729352 14 O 4.466807 2.648650 2.730020 2.954953 4.587118 15 O 2.608376 4.993848 2.657191 5.427158 6.113312 16 O 6.990505 2.809369 6.072584 2.660540 2.631136 17 O 7.243687 8.050542 8.793599 12.142720 12.135037 18 N 4.494086 6.481705 6.770195 9.809238 9.409447 19 N 3.193425 5.205841 5.040928 8.803966 8.989986 20 N 5.272278 6.305992 6.576680 10.273191 10.585997 21 N 6.405257 7.780408 8.511491 11.516851 11.068872 22 C 1.451520 5.907647 3.699002 7.913997 8.307509 23 C 3.999490 6.511184 6.382703 9.325667 8.880416 24 C 2.466407 5.996075 4.733873 8.009232 7.941643 25 C 4.255343 7.660063 6.725597 10.217128 9.946167 26 C 3.827295 7.490475 6.138608 9.458626 9.249242 27 C 4.189654 6.018916 6.257993 9.647195 9.518891 28 C 6.036081 7.083486 7.653926 11.100735 11.130066 29 C 5.502409 6.893845 7.446424 10.739367 10.552238 30 C 3.997383 5.412954 5.337230 9.213839 9.610266 31 C 5.881212 7.533101 8.132523 10.986273 10.417869 32 H 5.604707 0.989466 4.965162 3.848226 4.098211 33 H 3.317657 3.746243 0.991126 4.627792 6.208669 34 H 7.941279 4.743840 7.449716 3.292919 0.972637 35 H 6.311171 3.885268 4.645578 0.982747 3.305803 36 H 6.055098 9.229188 8.532411 12.037908 11.627298 37 H 5.040965 8.153776 7.002383 9.391224 8.898641 38 H 2.235928 4.615283 4.165616 7.957226 8.204913 39 H 2.092156 6.506370 3.740360 7.969219 8.499764 40 H 2.015802 6.498668 4.248511 8.829128 9.271784 41 H 4.841012 6.878596 7.133772 9.513818 8.788280 42 H 2.812163 5.791670 4.673190 7.302009 7.133157 43 H 3.970638 7.685219 6.418746 10.410836 10.371798 44 H 4.077673 8.171281 6.262118 9.946516 9.928243 45 H 3.727074 5.059514 4.611357 8.707070 9.367688 46 H 6.573017 8.214589 8.879320 11.474586 10.715251 11 12 13 14 15 11 O 0.000000 12 O 2.697754 0.000000 13 O 3.605883 3.083330 0.000000 14 O 9.712065 8.390435 6.202744 0.000000 15 O 7.006942 5.234337 4.177467 3.830826 0.000000 16 O 11.087243 9.741732 7.543213 3.556914 6.402835 17 O 7.110061 8.812449 6.463767 9.818007 9.710901 18 N 3.209242 4.307319 2.332945 7.896496 6.424219 19 N 5.017990 5.678233 2.878354 6.391827 5.643124 20 N 6.742563 7.912862 5.212219 7.746253 7.774756 21 N 4.549758 6.326841 4.566349 9.538949 8.554149 22 C 4.546781 3.756642 2.434271 5.741067 2.962135 23 C 2.479860 2.885457 1.419203 7.581663 5.517710 24 C 3.650367 2.453372 1.444443 6.236601 3.385124 25 C 1.402396 2.379432 2.352359 8.349690 5.735492 26 C 2.447361 1.413739 2.394600 7.771317 4.670143 27 C 4.259294 5.352107 2.867720 7.461537 6.465935 28 C 6.257074 7.763498 5.304205 8.749541 8.497668 29 C 4.941823 6.458215 4.194003 8.555230 7.830129 30 C 6.225007 7.038968 4.236833 6.634599 6.497712 31 C 3.493349 5.112342 3.655450 9.161912 7.798150 32 H 9.751206 8.777592 6.193305 3.004210 5.718050 33 H 8.925180 7.777195 5.687771 1.870271 3.061044 34 H 11.144339 9.380813 7.902827 5.233656 6.770806 35 H 11.210723 9.535923 7.715769 2.150838 4.966849 36 H 0.970317 3.650555 4.059781 10.160609 7.671376 37 H 3.612426 0.969902 3.611001 8.258439 4.887874 38 H 5.032133 5.203804 2.301049 5.561277 4.633321 39 H 5.115501 3.984235 3.372419 5.910981 2.650842 40 H 4.249833 4.122506 2.795346 6.474664 3.982953 41 H 2.616147 2.720605 2.089072 8.069062 5.994642 42 H 4.420481 2.556480 2.059596 5.853097 2.803108 43 H 2.076950 3.316454 2.707213 8.286383 5.813533 44 H 2.895222 2.086958 3.311602 8.164420 4.821605 45 H 6.941287 7.486701 4.658920 5.980907 6.154353 46 H 3.287287 4.935777 4.091293 9.840384 8.263975 16 17 18 19 20 16 O 0.000000 17 O 10.639592 0.000000 18 N 8.856617 4.605323 0.000000 19 N 7.931340 4.079180 2.489115 0.000000 20 N 9.049202 2.306922 4.097754 2.383850 0.000000 21 N 10.193150 3.062892 2.255964 3.570631 3.770840 22 C 8.134838 7.537814 4.218408 3.597706 5.817562 23 C 8.703479 6.011862 1.450062 3.179718 5.238579 24 C 8.037973 7.580578 3.523218 3.806350 6.173488 25 C 9.893767 6.643595 2.519317 3.885431 5.869333 26 C 9.500615 7.926838 3.688476 4.616119 6.843432 27 C 8.611286 3.605577 1.373917 1.371340 2.739542 28 C 9.735859 1.217113 3.610197 2.863223 1.432180 29 C 9.470630 2.386745 2.218754 2.417556 2.426791 30 C 8.208341 3.470218 3.658159 1.381680 1.286770 31 C 9.832911 4.273155 1.396219 3.546278 4.501152 32 H 1.972813 8.726839 7.273311 6.113833 7.091129 33 H 5.363233 9.311218 7.410562 5.678618 7.096160 34 H 2.695682 12.050342 9.409806 9.132008 10.646071 35 H 2.983726 11.715645 9.536902 8.329147 9.746992 36 H 11.508459 6.479113 3.087215 4.922797 6.353987 37 H 9.686346 9.642782 5.150101 6.297778 8.601904 38 H 7.292837 5.079895 2.804522 1.014542 3.278246 39 H 8.535439 8.575251 5.246923 4.658631 6.812958 40 H 8.910418 6.924460 3.988500 3.240078 5.267192 41 H 8.826348 6.630366 2.068703 4.124602 6.083966 42 H 7.520366 8.456044 4.323887 4.620027 7.002879 43 H 10.100194 6.129618 2.651219 3.403045 5.231917 44 H 10.203848 8.483191 4.538959 5.179244 7.323303 45 H 7.859403 4.363074 4.541999 2.074703 2.059073 46 H 10.346424 5.194137 2.157892 4.539134 5.580165 21 22 23 24 25 21 N 0.000000 22 C 6.267012 0.000000 23 C 3.629213 3.407329 0.000000 24 C 5.751307 1.527751 2.346269 0.000000 25 C 4.364009 3.206715 1.544396 2.375130 0.000000 26 C 5.763529 2.558615 2.371823 1.547765 1.534552 27 C 2.262817 4.247280 2.548936 4.016795 3.396365 28 C 2.583909 6.342109 4.964112 6.403697 5.633917 29 C 1.383704 5.581491 3.632179 5.359791 4.385789 30 C 4.074210 4.635755 4.531887 5.092889 5.160810 31 C 1.304986 5.563866 2.526647 4.805793 3.346142 32 H 8.487270 6.842407 7.313721 6.854393 8.521541 33 H 9.111525 4.578599 7.055183 5.466888 7.529349 34 H 10.948181 8.741890 8.958083 8.260850 10.121751 35 H 11.241663 7.416796 9.088583 7.685043 9.910882 36 H 3.968057 5.051017 2.811191 4.308452 1.936631 37 H 7.236899 3.895303 3.704709 2.710574 3.232352 38 H 4.350085 2.794328 3.035852 3.079228 3.744252 39 H 7.309935 1.093503 4.312679 2.162992 3.894288 40 H 5.820987 1.092486 3.416738 2.184296 2.966139 41 H 3.953828 4.241556 1.096551 2.931483 2.166982 42 H 6.578915 2.154597 3.085996 1.094832 3.286358 43 H 4.271438 2.975261 2.156358 2.693367 1.100630 44 H 6.502061 2.646271 3.350111 2.214571 2.197136 45 H 5.157457 4.605787 5.211796 5.322373 5.768960 46 H 2.132075 6.108427 2.801915 5.142711 3.504965 26 27 28 29 30 26 C 0.000000 27 C 4.475339 0.000000 28 C 6.835389 2.469690 0.000000 29 C 5.654075 1.383222 1.465838 0.000000 30 C 5.923112 2.323972 2.374814 2.708037 0.000000 31 C 4.700515 2.193087 3.577082 2.136345 4.443506 32 H 8.335954 6.853020 7.823217 7.657162 6.281429 33 H 6.927791 6.888367 8.199158 8.040699 5.898061 34 H 9.528838 9.555063 11.097723 10.507017 9.748899 35 H 9.169088 9.274110 10.663513 10.376737 8.664189 36 H 3.263279 4.023896 5.732690 4.461851 6.006780 37 H 1.951786 6.120077 8.558133 7.293823 7.644273 38 H 4.140620 2.092488 3.865221 3.332146 2.098692 39 H 2.913986 5.328645 7.387957 6.650134 5.619291 40 H 2.746976 3.864977 5.769871 5.090129 4.177371 41 H 2.772617 3.356305 5.665471 4.256780 5.453989 42 H 2.191707 4.873012 7.271974 6.223928 5.879543 43 H 2.152876 3.097761 5.115517 4.049912 4.537630 44 H 1.099463 5.172865 7.403301 6.322211 6.386683 45 H 6.311590 3.283913 3.368142 3.796778 1.090225 46 H 4.807249 3.221526 4.605770 3.194068 5.508096 31 32 33 34 35 31 C 0.000000 32 H 8.252763 0.000000 33 H 8.752591 4.430224 0.000000 34 H 10.319016 4.169843 6.879331 0.000000 35 H 10.761851 3.709601 3.770792 4.117951 0.000000 36 H 3.078389 10.064537 9.348869 11.710836 11.754249 37 H 6.031200 8.875872 7.657721 9.181208 9.258460 38 H 4.074753 5.563870 4.819232 8.416798 7.476053 39 H 6.566265 7.409766 4.622660 9.026509 7.451631 40 H 5.249394 7.466772 5.187001 9.673670 8.284736 41 H 2.697028 7.588949 7.733993 8.785533 9.386920 42 H 5.575739 6.570361 5.280385 7.488970 7.058191 43 H 3.525858 8.601073 7.284657 10.592488 10.008557 44 H 5.525775 9.048112 7.117204 10.286044 9.592411 45 H 5.456677 5.943870 5.134157 9.587062 8.075062 46 H 1.082607 8.889008 9.494337 10.574244 11.320478 36 37 38 39 40 36 H 0.000000 37 H 4.573493 0.000000 38 H 5.129757 5.705492 0.000000 39 H 5.707900 3.881560 3.844902 0.000000 40 H 4.587308 4.428890 2.679782 1.782326 0.000000 41 H 3.043504 3.551802 3.975238 5.048096 4.396549 42 H 5.172866 2.476341 3.791562 2.431486 3.074100 43 H 2.223812 4.060150 3.370704 3.704957 2.378615 44 H 3.654568 2.312849 4.701131 2.662439 2.678927 45 H 6.809960 7.986383 2.360464 5.478395 4.217194 46 H 2.913477 5.874276 4.955730 7.041643 5.870281 41 42 43 44 45 41 H 0.000000 42 H 3.378291 0.000000 43 H 3.049181 3.753077 0.000000 44 H 3.833091 2.800267 2.430274 0.000000 45 H 6.164479 6.022503 5.105197 6.679869 0.000000 46 H 2.573516 5.818928 3.936960 5.664555 6.502690 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.073931 0.679256 0.284983 2 15 0 -1.313083 -1.130773 1.691857 3 15 0 -5.324253 0.565814 -1.311990 4 8 0 -1.684235 -0.084763 0.436952 5 8 0 -3.835536 -0.072598 -0.941102 6 8 0 0.270711 -0.890610 1.778612 7 8 0 -2.637233 2.090835 -0.281339 8 8 0 -1.834285 -0.358257 2.975369 9 8 0 -6.269351 0.015573 -0.163521 10 8 0 -5.810771 -0.293448 -2.555968 11 8 0 4.827525 -2.746238 -1.006725 12 8 0 2.467292 -4.019184 -1.301324 13 8 0 1.626395 -1.130948 -0.624636 14 8 0 -3.920294 0.632786 1.519549 15 8 0 -1.739326 -2.515220 1.426448 16 8 0 -5.165461 2.030692 -1.504861 17 8 0 5.102326 4.260592 0.168763 18 7 0 3.486082 0.164120 -1.178707 19 7 0 2.395182 1.268422 0.767094 20 7 0 3.316110 3.390891 1.341342 21 7 0 5.023674 1.760543 -1.598969 22 6 0 1.174646 -2.012042 1.599160 23 6 0 2.921900 -1.171471 -1.202703 24 6 0 1.379501 -2.342705 0.121758 25 6 0 3.700093 -2.211203 -0.366921 26 6 0 2.604957 -3.257077 -0.118573 27 6 0 3.309271 1.160555 -0.249458 28 6 0 4.308569 3.348745 0.309649 29 6 0 4.252543 2.137181 -0.513548 30 6 0 2.463448 2.439780 1.496684 31 6 0 4.551944 0.601014 -1.967687 32 1 0 -3.391672 2.495723 -0.777253 33 1 0 -2.742772 0.011525 2.833090 34 1 0 -5.658873 0.173613 -3.395495 35 1 0 -5.860406 0.165022 0.717513 36 1 0 5.555411 -2.111460 -0.913166 37 1 0 1.792099 -4.699342 -1.152304 38 1 0 1.599313 0.643477 0.840120 39 1 0 0.789224 -2.886755 2.130268 40 1 0 2.101101 -1.681535 2.074525 41 1 0 2.888354 -1.503326 -2.247294 42 1 0 0.467792 -2.798158 -0.278249 43 1 0 3.963052 -1.747063 0.595790 44 1 0 2.831594 -3.892373 0.749675 45 1 0 1.706730 2.512237 2.278170 46 1 0 4.897444 0.005759 -2.803354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1803435 0.0664979 0.0585422 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4117.9848429982 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50675596 A.U. after 13 cycles Convg = 0.3003D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000925629 RMS 0.000201230 Step number 69 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.89D-01 RLast= 9.46D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.05155 0.00261 0.00394 0.00495 0.00549 Eigenvalues --- 0.00683 0.00816 0.00974 0.01097 0.01259 Eigenvalues --- 0.01335 0.01479 0.01878 0.01990 0.02260 Eigenvalues --- 0.02325 0.02445 0.02530 0.02686 0.02775 Eigenvalues --- 0.02871 0.03082 0.03288 0.03648 0.04265 Eigenvalues --- 0.04431 0.04892 0.04922 0.05372 0.05398 Eigenvalues --- 0.05555 0.05620 0.05653 0.05876 0.06021 Eigenvalues --- 0.06109 0.06934 0.07548 0.07728 0.08028 Eigenvalues --- 0.08700 0.09857 0.12018 0.12562 0.13199 Eigenvalues --- 0.13793 0.13992 0.14514 0.15106 0.15306 Eigenvalues --- 0.15613 0.15742 0.15936 0.15989 0.16020 Eigenvalues --- 0.16067 0.16133 0.16250 0.16375 0.16644 Eigenvalues --- 0.16894 0.17155 0.17376 0.17778 0.18821 Eigenvalues --- 0.19908 0.20396 0.20878 0.21597 0.21998 Eigenvalues --- 0.22596 0.22851 0.23755 0.24347 0.24835 Eigenvalues --- 0.24958 0.25008 0.25212 0.25487 0.26831 Eigenvalues --- 0.27256 0.27655 0.28285 0.28648 0.31679 Eigenvalues --- 0.32402 0.33927 0.34084 0.34219 0.34284 Eigenvalues --- 0.34314 0.34423 0.36066 0.37869 0.38910 Eigenvalues --- 0.40052 0.40444 0.41665 0.42337 0.44152 Eigenvalues --- 0.45393 0.45625 0.49643 0.50986 0.51101 Eigenvalues --- 0.51505 0.52352 0.54480 0.55062 0.56474 Eigenvalues --- 0.56807 0.58359 0.59115 0.61320 0.63592 Eigenvalues --- 0.66326 0.69545 0.74703 0.75094 0.77559 Eigenvalues --- 0.79372 0.81623 0.90412 0.91908 0.95092 Eigenvalues --- 0.95471 0.97582 0.99162 1.00258 1.00731 Eigenvalues --- 1.02408 1.179331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.051549 Eigenvector: 1 R1 -0.00588 R2 0.02815 R3 -0.01891 R4 -0.00622 R5 -0.04744 R6 -0.00789 R7 0.00444 R8 -0.00012 R9 -0.00822 R10 0.00096 R11 -0.00095 R12 0.00596 R13 0.02152 R14 0.02658 R15 -0.00941 R16 -0.00277 R17 -0.00072 R18 -0.00659 R19 0.00203 R20 -0.01123 R21 0.00067 R22 -0.00636 R23 0.01341 R24 -0.00070 R25 0.01882 R26 -0.00711 R27 0.00209 R28 -0.00548 R29 0.01101 R30 -0.00057 R31 -0.00831 R32 -0.00294 R33 -0.00205 R34 0.00131 R35 0.00206 R36 -0.00253 R37 0.00024 R38 0.00671 R39 0.00127 R40 -0.00459 R41 0.00097 R42 -0.00064 R43 0.00936 R44 0.00011 R45 0.00154 R46 -0.00354 R47 0.00084 R48 -0.00245 A1 -0.04493 A2 0.04089 A3 0.00385 A4 -0.01300 A5 -0.01526 A6 0.02161 A7 0.03661 A8 0.00200 A9 -0.02568 A10 0.00219 A11 -0.02266 A12 0.01519 A13 0.00866 A14 0.00548 A15 0.00659 A16 0.01742 A17 -0.02395 A18 -0.00897 A19 0.10253 A20 -0.03324 A21 0.01197 A22 0.01871 A23 0.01199 A24 0.01520 A25 -0.00452 A26 0.00526 A27 0.00620 A28 0.01152 A29 -0.00459 A30 -0.00399 A31 -0.00186 A32 -0.00642 A33 -0.00414 A34 0.01507 A35 0.00894 A36 -0.00204 A37 0.00232 A38 -0.00352 A39 -0.01110 A40 -0.00354 A41 0.01092 A42 0.00462 A43 0.02313 A44 -0.00332 A45 -0.00277 A46 -0.02080 A47 -0.01634 A48 0.02058 A49 0.00411 A50 -0.01007 A51 0.00388 A52 0.02753 A53 -0.01972 A54 -0.00603 A55 0.00857 A56 0.00200 A57 0.00405 A58 0.00799 A59 -0.00720 A60 -0.01686 A61 0.00038 A62 0.01759 A63 0.00521 A64 -0.00367 A65 -0.00822 A66 -0.01127 A67 -0.01074 A68 0.00279 A69 0.00811 A70 0.00210 A71 0.00016 A72 -0.00226 A73 -0.00037 A74 0.00358 A75 -0.00279 A76 -0.00431 A77 -0.00660 A78 0.01118 A79 0.00141 A80 -0.00934 A81 0.00754 D1 -0.23685 D2 -0.22245 D3 -0.28306 D4 0.13279 D5 0.15576 D6 0.16364 D7 -0.19478 D8 -0.15677 D9 -0.14058 D10 0.30159 D11 0.31492 D12 0.31825 D13 0.07666 D14 0.06422 D15 0.05883 D16 0.10284 D17 0.14293 D18 0.12514 D19 -0.01368 D20 -0.03713 D21 -0.03328 D22 -0.04774 D23 -0.03376 D24 -0.04839 D25 -0.00659 D26 -0.02309 D27 0.00063 D28 0.07357 D29 0.07897 D30 0.08109 D31 -0.07211 D32 -0.05470 D33 -0.07229 D34 -0.01347 D35 -0.01880 D36 -0.02003 D37 0.06823 D38 0.05413 D39 0.07528 D40 -0.02818 D41 -0.05763 D42 -0.04730 D43 0.05286 D44 0.05396 D45 0.05330 D46 -0.01042 D47 -0.00931 D48 -0.00997 D49 -0.02237 D50 -0.03512 D51 0.03111 D52 0.01836 D53 0.03974 D54 0.05845 D55 -0.01118 D56 0.00753 D57 -0.05490 D58 -0.04050 D59 -0.03210 D60 -0.01769 D61 0.04352 D62 0.02231 D63 0.02363 D64 0.00243 D65 0.00265 D66 0.00477 D67 -0.02630 D68 -0.00404 D69 0.01292 D70 -0.04906 D71 -0.00093 D72 -0.02116 D73 0.13218 D74 0.13979 D75 0.13681 D76 0.12679 D77 0.13440 D78 0.13142 D79 0.13761 D80 0.14522 D81 0.14224 D82 -0.01454 D83 -0.02643 D84 -0.00872 D85 0.00008 D86 -0.01181 D87 0.00590 D88 -0.01988 D89 -0.03178 D90 -0.01407 D91 0.01953 D92 0.03788 D93 0.01881 D94 0.00501 D95 0.02337 D96 0.00430 D97 0.01524 D98 0.03360 D99 0.01452 D100 -0.02172 D101 -0.02711 D102 -0.01031 D103 -0.00557 D104 -0.01095 D105 0.00585 D106 -0.01593 D107 -0.02132 D108 -0.00452 D109 -0.02004 D110 0.03481 D111 -0.03144 D112 0.02342 D113 0.06580 D114 -0.00168 D115 0.06358 D116 -0.00391 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.70731 0.29269 Cosine: 0.998 > 0.500 Length: 0.997 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03057866 RMS(Int)= 0.00006585 Iteration 2 RMS(Cart)= 0.00028322 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01059 0.00035 0.00014 0.00030 0.00045 3.01103 R2 3.07545 0.00017 -0.00010 -0.00003 -0.00013 3.07532 R3 2.99030 -0.00030 0.00015 -0.00030 -0.00015 2.99015 R4 2.82995 -0.00047 -0.00018 0.00004 -0.00013 2.82982 R5 3.16589 0.00034 -0.00045 0.00143 0.00098 3.16686 R6 3.03159 -0.00084 -0.00034 0.00006 -0.00028 3.03130 R7 2.99737 0.00093 0.00050 -0.00034 0.00015 2.99752 R8 2.78298 -0.00000 0.00002 -0.00014 -0.00013 2.78286 R9 3.14025 -0.00049 -0.00022 0.00010 -0.00012 3.14013 R10 2.99684 0.00011 0.00000 0.00031 0.00031 2.99715 R11 3.00134 -0.00041 -0.00001 -0.00031 -0.00032 3.00102 R12 2.80819 0.00045 -0.00003 0.00022 0.00019 2.80838 R13 2.74298 -0.00009 0.00012 -0.00120 -0.00108 2.74190 R14 1.86982 0.00059 0.00000 0.00036 0.00036 1.87018 R15 1.87296 -0.00068 -0.00018 -0.00030 -0.00049 1.87247 R16 1.85712 0.00047 -0.00013 0.00064 0.00051 1.85763 R17 1.83802 0.00009 0.00000 0.00008 0.00008 1.83810 R18 2.65015 -0.00014 -0.00005 0.00003 -0.00003 2.65012 R19 1.83363 0.00003 -0.00001 0.00005 0.00004 1.83367 R20 2.67158 -0.00005 -0.00006 0.00007 0.00002 2.67160 R21 1.83285 -0.00002 -0.00001 0.00001 0.00000 1.83285 R22 2.68190 0.00027 -0.00021 0.00062 0.00041 2.68232 R23 2.72960 0.00020 0.00005 0.00030 0.00036 2.72996 R24 2.30001 -0.00002 0.00003 0.00001 0.00004 2.30005 R25 2.74022 0.00022 0.00002 0.00010 0.00012 2.74034 R26 2.59633 0.00018 0.00002 0.00005 0.00007 2.59640 R27 2.63847 0.00008 -0.00001 0.00005 0.00004 2.63851 R28 2.59146 -0.00018 -0.00004 -0.00030 -0.00034 2.59112 R29 2.61100 -0.00000 -0.00013 -0.00011 -0.00023 2.61076 R30 1.91721 -0.00003 -0.00002 -0.00013 -0.00015 1.91706 R31 2.70643 0.00005 -0.00011 0.00014 0.00003 2.70646 R32 2.43164 0.00010 0.00000 0.00020 0.00020 2.43185 R33 2.61482 0.00013 -0.00006 0.00019 0.00013 2.61495 R34 2.46607 -0.00007 -0.00002 0.00004 0.00002 2.46608 R35 2.88703 0.00010 0.00008 0.00068 0.00076 2.88779 R36 2.06642 -0.00006 0.00001 0.00007 0.00008 2.06650 R37 2.06450 -0.00001 -0.00004 0.00012 0.00008 2.06458 R38 2.91849 -0.00011 -0.00007 -0.00028 -0.00036 2.91813 R39 2.07218 -0.00004 0.00001 -0.00004 -0.00003 2.07215 R40 2.92485 -0.00029 0.00001 -0.00030 -0.00029 2.92457 R41 2.06893 0.00006 -0.00006 0.00001 -0.00005 2.06888 R42 2.89988 0.00001 -0.00000 0.00022 0.00022 2.90010 R43 2.07989 0.00010 0.00003 0.00002 0.00006 2.07994 R44 2.07768 0.00002 0.00004 -0.00003 0.00001 2.07770 R45 2.61391 -0.00007 0.00012 -0.00022 -0.00010 2.61381 R46 2.77003 0.00002 0.00001 0.00002 0.00003 2.77006 R47 2.06023 -0.00003 -0.00000 -0.00005 -0.00005 2.06017 R48 2.04583 -0.00002 -0.00001 0.00000 -0.00000 2.04583 A1 1.83229 -0.00034 -0.00040 -0.00026 -0.00066 1.83163 A2 1.79385 -0.00006 -0.00021 0.00012 -0.00009 1.79375 A3 1.98174 0.00012 0.00026 -0.00005 0.00021 1.98195 A4 1.84589 0.00010 -0.00008 0.00018 0.00010 1.84599 A5 1.92012 -0.00004 0.00024 -0.00018 0.00006 1.92017 A6 2.06996 0.00014 0.00009 0.00017 0.00026 2.07022 A7 1.73732 -0.00056 -0.00080 -0.00048 -0.00128 1.73604 A8 1.80210 0.00010 -0.00003 0.00007 0.00004 1.80214 A9 1.96908 0.00020 0.00080 -0.00074 0.00005 1.96913 A10 1.78006 0.00035 0.00029 -0.00049 -0.00020 1.77985 A11 2.02219 0.00002 0.00039 0.00047 0.00086 2.02305 A12 2.10434 -0.00017 -0.00073 0.00093 0.00020 2.10454 A13 1.81210 -0.00000 0.00008 -0.00042 -0.00034 1.81176 A14 1.81460 -0.00004 -0.00032 0.00091 0.00059 1.81519 A15 1.88804 0.00028 0.00028 -0.00020 0.00008 1.88812 A16 1.76904 0.00003 0.00019 -0.00017 0.00002 1.76906 A17 2.09405 -0.00022 -0.00045 0.00067 0.00022 2.09427 A18 2.05374 -0.00003 0.00020 -0.00070 -0.00050 2.05324 A19 2.17018 0.00030 0.00036 0.00027 0.00063 2.17081 A20 1.99315 0.00075 -0.00013 0.00113 0.00100 1.99415 A21 2.08572 0.00034 0.00091 0.00093 0.00185 2.08756 A22 1.91132 -0.00029 -0.00005 0.00036 0.00030 1.91162 A23 1.94631 -0.00022 -0.00019 0.00029 0.00010 1.94641 A24 1.92675 0.00022 0.00012 0.00020 0.00032 1.92707 A25 1.94810 -0.00011 -0.00001 -0.00028 -0.00029 1.94781 A26 1.88546 -0.00001 -0.00002 -0.00000 -0.00003 1.88543 A27 1.89366 0.00012 -0.00011 0.00056 0.00046 1.89411 A28 1.92043 -0.00005 -0.00004 -0.00036 -0.00041 1.92002 A29 2.25122 0.00019 0.00047 0.00042 0.00089 2.25210 A30 2.18447 -0.00011 -0.00005 0.00030 0.00024 2.18471 A31 1.82709 -0.00006 0.00007 -0.00003 0.00004 1.82712 A32 2.00996 0.00012 0.00012 0.00027 0.00039 2.01035 A33 2.12680 -0.00027 0.00037 -0.00113 -0.00076 2.12604 A34 2.12113 0.00016 0.00005 0.00124 0.00129 2.12242 A35 2.12281 0.00005 -0.00006 0.00025 0.00019 2.12300 A36 1.83593 0.00001 0.00002 0.00004 0.00006 1.83599 A37 1.95011 -0.00086 0.00043 0.00028 0.00071 1.95081 A38 1.91608 0.00039 0.00029 -0.00051 -0.00022 1.91587 A39 1.81376 0.00024 -0.00034 0.00041 0.00007 1.81383 A40 1.92177 0.00000 -0.00018 0.00035 0.00017 1.92194 A41 1.95255 0.00032 0.00002 -0.00052 -0.00050 1.95205 A42 1.90663 -0.00007 -0.00023 -0.00003 -0.00025 1.90638 A43 1.89877 0.00017 -0.00004 0.00006 0.00002 1.89879 A44 1.83253 -0.00008 -0.00014 -0.00067 -0.00081 1.83173 A45 1.94844 -0.00007 0.00013 -0.00075 -0.00062 1.94783 A46 1.99883 0.00000 -0.00004 0.00071 0.00067 1.99950 A47 1.88222 0.00000 -0.00001 0.00080 0.00079 1.88301 A48 1.90413 -0.00003 0.00011 -0.00025 -0.00014 1.90400 A49 1.91883 -0.00019 -0.00024 -0.00018 -0.00042 1.91841 A50 1.85463 -0.00004 0.00008 -0.00008 -0.00000 1.85462 A51 1.87814 0.00006 0.00012 -0.00082 -0.00069 1.87745 A52 1.96513 0.00046 -0.00003 0.00062 0.00058 1.96571 A53 1.90890 -0.00025 -0.00005 0.00011 0.00006 1.90895 A54 1.93567 -0.00004 0.00013 0.00027 0.00040 1.93608 A55 1.99878 0.00003 0.00009 0.00049 0.00058 1.99936 A56 1.96876 -0.00012 0.00008 -0.00051 -0.00042 1.96834 A57 1.94751 0.00001 0.00009 0.00002 0.00010 1.94761 A58 1.75873 0.00002 -0.00003 -0.00058 -0.00062 1.75811 A59 1.88582 0.00003 -0.00025 0.00045 0.00019 1.88601 A60 1.89268 0.00004 -0.00000 0.00011 0.00010 1.89279 A61 1.95118 0.00005 -0.00001 0.00035 0.00034 1.95152 A62 1.87706 -0.00009 0.00015 -0.00063 -0.00047 1.87659 A63 1.94901 0.00005 -0.00003 0.00008 0.00004 1.94905 A64 1.75944 0.00011 0.00010 0.00005 0.00015 1.75959 A65 1.96270 -0.00006 -0.00004 0.00007 0.00002 1.96272 A66 1.95467 -0.00006 -0.00015 0.00005 -0.00010 1.95457 A67 2.27077 -0.00009 0.00028 -0.00043 -0.00016 2.27061 A68 1.87043 0.00001 -0.00010 0.00013 0.00002 1.87046 A69 2.14189 0.00008 -0.00017 0.00029 0.00011 2.14200 A70 2.10979 -0.00004 0.00000 -0.00003 -0.00003 2.10976 A71 2.18848 0.00004 -0.00003 0.00000 -0.00003 2.18845 A72 1.98492 0.00001 0.00003 0.00003 0.00006 1.98497 A73 1.91519 -0.00000 0.00004 -0.00008 -0.00003 1.91515 A74 2.27078 0.00007 -0.00009 0.00038 0.00029 2.27107 A75 2.09719 -0.00007 0.00005 -0.00031 -0.00026 2.09693 A76 2.20884 -0.00018 0.00005 -0.00056 -0.00052 2.20832 A77 1.98292 0.00007 -0.00004 0.00038 0.00033 1.98326 A78 2.09133 0.00012 0.00000 0.00019 0.00019 2.09152 A79 1.97613 0.00004 -0.00002 -0.00006 -0.00008 1.97605 A80 2.10339 0.00004 0.00001 0.00015 0.00016 2.10354 A81 2.20345 -0.00008 0.00002 -0.00008 -0.00006 2.20338 D1 -1.86817 0.00016 -0.00784 0.00408 -0.00376 -1.87193 D2 2.48767 0.00018 -0.00754 0.00393 -0.00361 2.48406 D3 0.22981 -0.00004 -0.00766 0.00365 -0.00401 0.22580 D4 -3.12775 0.00008 -0.00061 0.00395 0.00334 -3.12440 D5 -1.23810 -0.00007 -0.00102 0.00405 0.00302 -1.23508 D6 1.01706 0.00016 -0.00081 0.00427 0.00346 1.02052 D7 2.71088 -0.00002 0.00185 -0.00515 -0.00330 2.70758 D8 0.79373 0.00034 0.00239 -0.00497 -0.00258 0.79115 D9 -1.37018 0.00020 0.00208 -0.00500 -0.00292 -1.37310 D10 -2.60793 -0.00023 0.00313 0.00195 0.00508 -2.60285 D11 -0.77825 0.00000 0.00319 0.00131 0.00450 -0.77375 D12 1.52134 -0.00001 0.00278 0.00204 0.00482 1.52616 D13 -2.11737 0.00037 -0.00937 0.01686 0.00749 -2.10989 D14 2.31815 0.00034 -0.00919 0.01703 0.00784 2.32599 D15 -0.00144 0.00025 -0.00875 0.01587 0.00711 0.00567 D16 0.80503 0.00048 0.00382 -0.00193 0.00188 0.80691 D17 2.60185 0.00002 0.00304 -0.00257 0.00047 2.60232 D18 -1.41163 0.00024 0.00329 -0.00166 0.00163 -1.41000 D19 -1.33796 0.00013 0.00039 -0.00173 -0.00134 -1.33931 D20 3.10080 0.00011 0.00026 -0.00171 -0.00145 3.09935 D21 0.90469 0.00002 0.00006 -0.00130 -0.00124 0.90345 D22 0.85431 0.00003 0.00141 -0.00799 -0.00658 0.84773 D23 2.73294 0.00000 0.00115 -0.00719 -0.00603 2.72691 D24 -1.25500 -0.00019 0.00126 -0.00780 -0.00654 -1.26154 D25 -1.73591 -0.00027 -0.00366 0.00668 0.00302 -1.73289 D26 2.67059 -0.00027 -0.00372 0.00692 0.00321 2.67380 D27 0.35088 0.00003 -0.00343 0.00670 0.00327 0.35415 D28 1.40345 -0.00042 -0.00346 -0.01008 -0.01354 1.38991 D29 -0.73389 -0.00012 -0.00373 -0.01036 -0.01408 -0.74798 D30 -2.77144 -0.00034 -0.00342 -0.01031 -0.01373 -2.78517 D31 1.40977 0.00002 0.00083 -0.00285 -0.00202 1.40775 D32 -2.87519 -0.00002 0.00091 -0.00362 -0.00271 -2.87791 D33 -0.73946 -0.00005 0.00103 -0.00384 -0.00281 -0.74226 D34 -1.24893 0.00002 0.00198 -0.00231 -0.00033 -1.24926 D35 3.11839 -0.00009 0.00178 -0.00219 -0.00041 3.11797 D36 0.96725 0.00001 0.00188 -0.00188 0.00001 0.96726 D37 -2.51468 -0.00009 -0.00136 -0.00414 -0.00549 -2.52018 D38 -0.36743 -0.00004 -0.00151 -0.00364 -0.00515 -0.37258 D39 1.69343 -0.00016 -0.00139 -0.00472 -0.00611 1.68732 D40 2.04801 0.00046 0.00157 0.00343 0.00501 2.05302 D41 -0.08322 0.00004 0.00170 0.00284 0.00454 -0.07868 D42 -2.15761 0.00008 0.00145 0.00298 0.00443 -2.15318 D43 0.57803 -0.00019 -0.00343 -0.00839 -0.01182 0.56621 D44 -1.46589 -0.00021 -0.00320 -0.00803 -0.01123 -1.47712 D45 2.69416 -0.00018 -0.00330 -0.00878 -0.01208 2.68208 D46 -2.81313 -0.00008 -0.00042 -0.00425 -0.00468 -2.81781 D47 1.42613 -0.00011 -0.00019 -0.00390 -0.00409 1.42204 D48 -0.69700 -0.00008 -0.00029 -0.00464 -0.00494 -0.70194 D49 -0.22228 -0.00000 0.00217 0.00241 0.00458 -0.21771 D50 2.93433 0.00001 0.00222 0.00377 0.00598 2.94031 D51 3.12959 -0.00007 -0.00034 -0.00110 -0.00144 3.12816 D52 0.00302 -0.00006 -0.00029 0.00026 -0.00003 0.00299 D53 -2.94371 -0.00006 -0.00215 -0.00349 -0.00565 -2.94935 D54 0.21925 -0.00012 -0.00239 -0.00384 -0.00623 0.21301 D55 -0.00191 0.00006 0.00031 -0.00014 0.00017 -0.00174 D56 -3.12214 -0.00000 0.00007 -0.00049 -0.00042 -3.12256 D57 -3.10190 0.00000 -0.00023 0.00259 0.00235 -3.09955 D58 0.02263 -0.00001 -0.00029 0.00104 0.00076 0.02338 D59 -0.19675 0.00005 0.00230 0.00452 0.00681 -0.18994 D60 2.92778 0.00003 0.00224 0.00297 0.00522 2.93300 D61 -0.04538 -0.00002 0.00037 -0.00106 -0.00069 -0.04608 D62 3.11103 -0.00007 0.00002 -0.00149 -0.00146 3.10957 D63 -2.95138 -0.00000 -0.00220 -0.00264 -0.00484 -2.95622 D64 0.20504 -0.00005 -0.00254 -0.00306 -0.00561 0.19943 D65 3.13211 0.00006 0.00053 0.00142 0.00195 3.13406 D66 -0.00809 -0.00001 0.00033 0.00170 0.00202 -0.00607 D67 0.03877 0.00003 -0.00041 -0.00038 -0.00079 0.03797 D68 -3.11848 0.00009 -0.00005 0.00007 0.00002 -3.11846 D69 0.00203 -0.00000 -0.00001 0.00020 0.00020 0.00223 D70 -3.13147 0.00001 -0.00004 0.00089 0.00085 -3.13061 D71 -0.00005 -0.00004 -0.00019 -0.00004 -0.00022 -0.00028 D72 3.11872 0.00003 0.00007 0.00034 0.00040 3.11913 D73 0.80683 -0.00015 -0.00268 -0.00346 -0.00614 0.80069 D74 2.87103 -0.00003 -0.00276 -0.00329 -0.00606 2.86498 D75 -1.25179 0.00005 -0.00266 -0.00243 -0.00509 -1.25687 D76 2.94091 -0.00024 -0.00214 -0.00368 -0.00582 2.93509 D77 -1.27807 -0.00012 -0.00222 -0.00350 -0.00573 -1.28380 D78 0.88229 -0.00004 -0.00212 -0.00264 -0.00476 0.87753 D79 -1.21857 -0.00010 -0.00254 -0.00382 -0.00636 -1.22493 D80 0.84563 0.00002 -0.00263 -0.00365 -0.00627 0.83936 D81 3.00600 0.00009 -0.00252 -0.00278 -0.00530 3.00069 D82 2.78388 -0.00012 0.00083 0.00210 0.00294 2.78682 D83 0.66582 0.00000 0.00071 0.00285 0.00356 0.66938 D84 -1.31722 -0.00006 0.00081 0.00283 0.00364 -1.31358 D85 -1.41783 0.00004 0.00066 0.00214 0.00280 -1.41503 D86 2.74730 0.00016 0.00054 0.00288 0.00342 2.75071 D87 0.76425 0.00010 0.00064 0.00287 0.00351 0.76776 D88 0.69326 0.00003 0.00070 0.00348 0.00417 0.69744 D89 -1.42480 0.00015 0.00057 0.00422 0.00479 -1.42000 D90 2.87535 0.00008 0.00068 0.00420 0.00488 2.88023 D91 -1.49511 0.00001 -0.00141 -0.00030 -0.00171 -1.49682 D92 0.49476 -0.00001 -0.00118 -0.00086 -0.00204 0.49272 D93 2.57932 -0.00004 -0.00132 -0.00074 -0.00206 2.57725 D94 2.68652 0.00000 -0.00114 -0.00039 -0.00153 2.68499 D95 -1.60679 -0.00002 -0.00092 -0.00095 -0.00186 -1.60866 D96 0.47776 -0.00005 -0.00106 -0.00083 -0.00189 0.47588 D97 0.54108 0.00003 -0.00115 -0.00118 -0.00233 0.53875 D98 2.53095 0.00001 -0.00092 -0.00174 -0.00266 2.52829 D99 -1.66768 -0.00002 -0.00106 -0.00162 -0.00268 -1.67036 D100 -0.77831 0.00000 0.00026 -0.00110 -0.00084 -0.77915 D101 -2.82350 -0.00007 0.00016 -0.00127 -0.00111 -2.82461 D102 1.36935 -0.00004 0.00023 -0.00140 -0.00117 1.36818 D103 1.36083 -0.00001 0.00039 -0.00113 -0.00073 1.36010 D104 -0.68435 -0.00008 0.00029 -0.00130 -0.00100 -0.68536 D105 -2.77469 -0.00005 0.00036 -0.00143 -0.00107 -2.77576 D106 -2.94452 0.00004 0.00009 -0.00085 -0.00076 -2.94528 D107 1.29348 -0.00003 -0.00000 -0.00102 -0.00103 1.29245 D108 -0.79686 0.00000 0.00006 -0.00115 -0.00109 -0.79795 D109 -0.00324 0.00004 0.00019 -0.00029 -0.00010 -0.00334 D110 3.13119 0.00003 0.00023 -0.00090 -0.00068 3.13051 D111 -3.13118 0.00006 0.00023 0.00095 0.00118 -3.13000 D112 0.00326 0.00005 0.00027 0.00034 0.00060 0.00386 D113 -0.01874 -0.00012 -0.00044 -0.00212 -0.00256 -0.02130 D114 3.13166 -0.00011 -0.00048 -0.00137 -0.00185 3.12982 D115 3.12139 -0.00005 -0.00022 -0.00241 -0.00263 3.11875 D116 -0.01139 -0.00003 -0.00026 -0.00166 -0.00192 -0.01332 Item Value Threshold Converged? Maximum Force 0.000926 0.002500 YES RMS Force 0.000201 0.001667 YES Maximum Displacement 0.127666 0.010000 NO RMS Displacement 0.030753 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891837 0.000000 3 P 2.762510 5.294637 0.000000 4 O 1.593370 1.675832 4.090552 0.000000 5 O 1.627388 3.799061 1.661684 2.554340 0.000000 6 O 3.983343 1.604097 6.556129 2.503176 4.992879 7 O 1.582318 4.002780 3.256011 2.481435 2.559604 8 O 3.138085 1.586220 5.607369 2.558026 4.407599 9 O 3.295799 5.422073 1.586024 4.627636 2.556271 10 O 4.063580 6.247139 1.588073 5.101485 2.561293 11 O 8.680778 6.892227 10.648182 7.157470 9.035868 12 O 7.425396 5.617246 9.028143 5.967217 7.433905 13 O 5.087185 3.726184 7.150961 3.602097 5.537704 14 O 1.497474 3.153455 3.164304 2.586210 2.561098 15 O 3.648890 1.472624 5.471475 2.625174 4.001588 16 O 3.067254 5.922921 1.486130 4.512092 2.551636 17 O 8.856702 8.502879 11.060734 8.015527 9.912739 18 N 6.694045 5.725726 8.757424 5.385565 7.273597 19 N 5.463632 4.498153 7.955750 4.265284 6.535944 20 N 6.950285 6.466427 9.377043 6.107461 8.189113 21 N 8.325774 7.688642 10.337390 7.206783 9.000626 22 C 5.194859 2.641636 7.572994 3.634167 5.941558 23 C 6.412054 5.115590 8.380269 4.977308 6.807970 24 C 5.373076 3.338383 7.435139 3.807317 5.774721 25 C 7.367506 5.518775 9.457704 5.821254 7.825653 26 C 6.909523 4.808893 8.871029 5.351473 7.220069 27 C 6.367426 5.497633 8.646351 5.149001 7.219450 28 C 7.781592 7.305218 10.063042 6.860212 8.842927 29 C 7.450683 6.805788 9.652960 6.364946 8.323249 30 C 5.867996 5.186697 8.405857 4.921424 7.134788 31 C 7.901844 7.112196 9.826439 6.681089 8.415635 32 H 2.128388 4.855082 2.781068 3.323698 2.610840 33 H 2.655318 2.156632 4.917285 2.622520 3.929950 34 H 4.524765 6.817627 2.146026 5.523992 3.066310 35 H 2.866654 4.831760 2.137606 4.193526 2.625439 36 H 9.114585 7.402955 11.168296 7.610197 9.572083 37 H 7.393467 5.520131 8.855338 5.989484 7.289694 38 H 4.657452 3.500861 7.195330 3.346274 5.712388 39 H 5.577657 2.780225 7.831447 4.106330 6.234021 40 H 5.957181 3.481876 8.461094 4.416419 6.845848 41 H 6.795504 5.752942 8.465928 5.455361 6.948036 42 H 4.992438 3.131319 6.774828 3.532745 5.134325 43 H 7.423283 5.417778 9.728923 5.865106 8.095262 44 H 7.478818 5.072323 9.520641 5.909184 7.866663 45 H 5.426544 4.755036 8.051644 4.603772 6.841882 46 H 8.530443 7.736468 10.278886 7.302913 8.873574 6 7 8 9 10 6 O 0.000000 7 O 4.641401 0.000000 8 O 2.478983 4.151434 0.000000 9 O 6.886663 4.184253 5.451785 0.000000 10 O 7.493280 4.574008 6.815264 2.455539 0.000000 11 O 5.651719 8.885764 8.118447 11.444076 10.989890 12 O 4.909823 8.011694 7.083793 9.684707 9.151185 13 O 2.767294 5.322171 5.040949 7.961029 7.691328 14 O 4.465296 2.648727 2.729298 2.958983 4.589779 15 O 2.608891 4.995750 2.657354 5.439318 6.122544 16 O 6.987787 2.807750 6.073836 2.660935 2.630678 17 O 7.247175 7.955145 8.786479 12.060206 12.029621 18 N 4.495401 6.423890 6.761919 9.758076 9.341695 19 N 3.197965 5.129685 5.033158 8.747812 8.919311 20 N 5.276844 6.207786 6.569440 10.196846 10.491183 21 N 6.407330 7.705653 8.503521 11.448609 10.978638 22 C 1.450950 5.899116 3.702137 7.920092 8.307935 23 C 3.998431 6.468056 6.373655 9.287386 8.829340 24 C 2.466870 5.982036 4.730933 8.002894 7.929864 25 C 4.253285 7.624033 6.723357 10.196773 9.913143 26 C 3.826812 7.471648 6.139428 9.455061 9.237045 27 C 4.192549 5.946296 6.250029 9.588449 9.442811 28 C 6.039731 6.990141 7.646513 11.023515 11.031691 29 C 5.505406 6.811989 7.438706 10.670290 10.462534 30 C 4.002409 5.321066 5.329552 9.146446 9.527485 31 C 5.882451 7.470757 8.124327 10.927690 10.339583 32 H 5.600232 0.989659 4.964613 3.846697 4.096017 33 H 3.317330 3.747106 0.990868 4.632407 6.210898 34 H 7.938399 4.741319 7.449741 3.293506 0.972680 35 H 6.313056 3.885566 4.649039 0.983015 3.305104 36 H 6.052531 9.182073 8.530225 12.008741 11.581294 37 H 5.043413 8.149990 7.004004 9.397828 8.901048 38 H 2.241319 4.555136 4.158345 7.912493 8.148831 39 H 2.091537 6.506241 3.747132 7.987970 8.513433 40 H 2.015398 6.484983 4.255719 8.834065 9.268218 41 H 4.838409 6.835697 7.120316 9.466887 8.727934 42 H 2.815245 5.789732 4.669686 7.301285 7.130759 43 H 3.966860 7.645952 6.418402 10.393050 10.340682 44 H 4.077241 8.158050 6.268851 9.956760 9.929514 45 H 3.733142 4.967202 4.604093 8.641580 9.289541 46 H 6.573641 8.160556 8.871178 11.419956 10.641439 11 12 13 14 15 11 O 0.000000 12 O 2.697197 0.000000 13 O 3.606140 3.084627 0.000000 14 O 9.692880 8.382868 6.175840 0.000000 15 O 7.003692 5.231305 4.159867 3.834415 0.000000 16 O 11.043813 9.725004 7.503975 3.560569 6.409327 17 O 7.118325 8.815142 6.461430 9.761172 9.698779 18 N 3.208792 4.305518 2.333191 7.859202 6.409591 19 N 5.026353 5.682823 2.874135 6.346312 5.632248 20 N 6.754029 7.918159 5.208065 7.688826 7.764311 21 N 4.551378 6.325247 4.566195 9.492506 8.539468 22 C 4.548346 3.757118 2.434398 5.740781 2.965176 23 C 2.480146 2.883857 1.419420 7.551855 5.502853 24 C 3.650413 2.453535 1.444631 6.227645 3.378588 25 C 1.402382 2.379121 2.351646 8.331284 5.731508 26 C 2.447105 1.413749 2.394622 7.764362 4.670555 27 C 4.264703 5.353937 2.865661 7.417489 6.452957 28 C 6.265839 7.766619 5.301447 8.694444 8.485578 29 C 4.947590 6.459493 4.192391 8.506100 7.816875 30 C 6.236224 7.044794 4.232083 6.580535 6.487744 31 C 3.490656 5.108651 3.656428 9.121704 7.782863 32 H 9.708294 8.760638 6.157682 3.005810 5.721047 33 H 8.918765 7.773568 5.671004 1.870145 3.060548 34 H 11.096687 9.361005 7.859196 5.235387 6.776456 35 H 11.189592 9.527986 7.685039 2.154048 4.974137 36 H 0.970338 3.649752 4.058864 10.136957 7.667638 37 H 3.611717 0.969903 3.612925 8.259197 4.888739 38 H 5.035603 5.205304 2.294569 5.523343 4.621540 39 H 5.120655 3.986325 3.372244 5.919380 2.661746 40 H 4.250576 4.120660 2.797958 6.474444 3.988269 41 H 2.617810 2.715256 2.088822 8.034530 5.972765 42 H 4.419983 2.556507 2.059228 5.848818 2.793466 43 H 2.077032 3.316381 2.704684 8.268861 5.812908 44 H 2.894334 2.087002 3.311200 8.166619 4.831595 45 H 6.953833 7.493935 4.653456 5.925383 6.146412 46 H 3.278427 4.928932 4.093595 9.803941 8.248105 16 17 18 19 20 16 O 0.000000 17 O 10.521188 0.000000 18 N 8.785795 4.605351 0.000000 19 N 7.850653 4.078864 2.488897 0.000000 20 N 8.938659 2.306935 4.097571 2.383525 0.000000 21 N 10.097623 3.063258 2.255930 3.570489 3.771027 22 C 8.129797 7.551440 4.224702 3.613695 5.834521 23 C 8.650797 6.012747 1.450126 3.180118 5.239287 24 C 8.023036 7.585614 3.525068 3.812744 6.180006 25 C 9.854597 6.651446 2.519752 3.894436 5.880291 26 C 9.482445 7.934371 3.689019 4.625382 6.854279 27 C 8.527811 3.605404 1.373955 1.371162 2.739305 28 C 9.624746 1.217133 3.610127 2.862899 1.432196 29 C 9.372219 2.386762 2.218760 2.417426 2.426862 30 C 8.111054 3.470430 3.658106 1.381556 1.286877 31 C 9.752233 4.273458 1.396241 3.546140 4.501220 32 H 1.970319 8.616894 7.208481 6.033184 6.982559 33 H 5.366311 9.291497 7.394429 5.660434 7.075683 34 H 2.695233 11.929436 9.331461 9.051329 10.538229 35 H 2.986986 11.644064 9.490662 8.278076 9.679452 36 H 11.454989 6.488267 3.085651 4.931158 6.366516 37 H 9.684065 9.646131 5.148930 6.303322 8.608109 38 H 7.230180 5.080255 2.803081 1.014464 3.278731 39 H 8.542228 8.592117 5.253898 4.675925 6.833329 40 H 8.900477 6.948910 4.000379 3.268922 5.297759 41 H 8.768798 6.630210 2.069322 4.121937 6.081719 42 H 7.516919 8.456728 4.323149 4.621838 7.004311 43 H 10.060425 6.142585 2.653287 3.417279 5.249421 44 H 10.195968 8.495306 4.540315 5.193086 7.340409 45 H 7.765125 4.363293 4.541883 2.074794 2.059258 46 H 10.272780 5.194475 2.158005 4.539025 5.580220 21 22 23 24 25 21 N 0.000000 22 C 6.275383 0.000000 23 C 3.629767 3.409884 0.000000 24 C 5.753794 1.528153 2.346268 0.000000 25 C 4.366419 3.208804 1.544205 2.375244 0.000000 26 C 5.765460 2.559319 2.371159 1.547613 1.534666 27 C 2.262800 4.258821 2.549566 4.021292 3.402515 28 C 2.584160 6.356243 4.964905 6.408985 5.642400 29 C 1.383772 5.593095 3.632938 5.364027 4.391870 30 C 4.074568 4.653561 4.532473 5.099746 5.171889 31 C 1.304995 5.569340 2.526883 4.806862 3.344988 32 H 8.401071 6.834219 7.265731 6.839309 8.482284 33 H 9.093584 4.580749 7.040139 5.461706 7.522773 34 H 10.843919 8.736590 8.898453 8.243621 10.079192 35 H 11.181856 7.420296 9.052574 7.676434 9.891240 36 H 3.969276 5.053534 2.810622 4.308506 1.936615 37 H 7.235689 3.895792 3.703457 2.711295 3.232333 38 H 4.349521 2.808104 3.033501 3.083129 3.748426 39 H 7.319928 1.093546 4.315885 2.163498 3.899679 40 H 5.836498 1.092527 3.422446 2.184327 2.968206 41 H 3.955330 4.240962 1.096533 2.928189 2.166700 42 H 6.578167 2.154970 3.083954 1.094804 3.285897 43 H 4.276868 2.977391 2.156358 2.693040 1.100659 44 H 6.505645 2.646628 3.349680 2.214457 2.197174 45 H 5.157748 4.625438 5.212262 5.329910 5.781108 46 H 2.132049 6.111021 2.801868 5.142148 3.499483 26 27 28 29 30 26 C 0.000000 27 C 4.481045 0.000000 28 C 6.843443 2.469473 0.000000 29 C 5.659566 1.383167 1.465855 0.000000 30 C 5.934378 2.324004 2.375049 2.708397 0.000000 31 C 4.699403 2.193165 3.577255 2.136453 4.443711 32 H 8.315763 6.773223 7.717705 7.564854 6.183195 33 H 6.926229 6.870749 8.179443 8.022196 5.877702 34 H 9.508980 9.467618 10.985052 10.403823 9.655075 35 H 9.163656 9.221419 10.595875 10.315892 8.603538 36 H 3.263423 4.029110 5.742335 4.467904 6.018709 37 H 1.952100 6.122578 8.561942 7.295668 7.651107 38 H 4.145909 2.091832 3.865459 3.331985 2.099249 39 H 2.917720 5.341490 7.405019 6.663758 5.639881 40 H 2.745006 3.886089 5.795476 5.111319 4.209583 41 H 2.769111 3.355402 5.664651 4.256733 5.451075 42 H 2.191841 4.873662 7.272755 6.224233 5.881300 43 H 2.153076 3.107962 5.129505 4.060404 4.555138 44 H 1.099471 5.181407 7.416061 6.330849 6.404208 45 H 6.324524 3.283958 3.368374 3.797097 1.090198 46 H 4.802350 3.221644 4.605949 3.194163 5.508277 31 32 33 34 35 31 C 0.000000 32 H 8.180964 0.000000 33 H 8.735923 4.432301 0.000000 34 H 10.228331 4.166542 6.879932 0.000000 35 H 10.709879 3.710300 3.773851 4.118122 0.000000 36 H 3.074164 10.012152 9.341248 11.652772 11.727642 37 H 6.027965 8.871484 7.658156 9.177930 9.260932 38 H 4.073683 5.501539 4.803297 8.352982 7.434536 39 H 6.572646 7.410993 4.629773 9.034473 7.466420 40 H 5.259937 7.453163 5.192670 9.663098 8.288383 41 H 2.699517 7.539893 7.714068 8.717074 9.342829 42 H 5.574365 6.567660 5.275414 7.483043 7.053608 43 H 3.526486 8.559156 7.280126 10.551246 9.991710 44 H 5.525028 9.034727 7.122863 10.278941 9.599865 45 H 5.456792 5.846774 5.113189 9.499124 8.015468 46 H 1.082605 8.825674 9.478636 10.488478 11.271923 36 37 38 39 40 36 H 0.000000 37 H 4.572791 0.000000 38 H 5.132981 5.708239 0.000000 39 H 5.714554 3.882945 3.858583 0.000000 40 H 4.590224 4.426243 2.704534 1.782234 0.000000 41 H 3.045047 3.546052 3.969830 5.047100 4.399489 42 H 5.172081 2.477543 3.791779 2.430470 3.073948 43 H 2.224697 4.060497 3.378455 3.711657 2.381257 44 H 3.654900 2.313268 4.710317 2.667916 2.673928 45 H 6.823234 7.994865 2.361346 5.501503 4.251908 46 H 2.901840 5.867890 4.954554 7.044596 5.875921 41 42 43 44 45 41 H 0.000000 42 H 3.371742 0.000000 43 H 3.049537 3.752662 0.000000 44 H 3.829932 2.801414 2.430748 0.000000 45 H 6.160718 6.024764 5.123904 6.700240 0.000000 46 H 2.577877 5.816784 3.932549 5.658620 6.502763 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.051268 0.660599 0.301804 2 15 0 -1.305949 -1.183455 1.686016 3 15 0 -5.285093 0.591766 -1.322004 4 8 0 -1.665424 -0.111847 0.448744 5 8 0 -3.803903 -0.061605 -0.947337 6 8 0 0.276619 -0.943627 1.791317 7 8 0 -2.604613 2.082622 -0.229307 8 8 0 -1.838876 -0.436850 2.980104 9 8 0 -6.245938 0.021643 -0.196302 10 8 0 -5.761521 -0.237877 -2.589554 11 8 0 4.835833 -2.705875 -1.045932 12 8 0 2.488658 -3.999017 -1.351586 13 8 0 1.619768 -1.130907 -0.620900 14 8 0 -3.908853 0.589675 1.527343 15 8 0 -1.729515 -2.562148 1.388665 16 8 0 -5.117305 2.059697 -1.482031 17 8 0 5.023129 4.298775 0.207209 18 7 0 3.461860 0.191178 -1.170959 19 7 0 2.357332 1.265855 0.783445 20 7 0 3.247327 3.397321 1.371621 21 7 0 4.976793 1.811790 -1.580613 22 6 0 1.185375 -2.056393 1.588415 23 6 0 2.911422 -1.149875 -1.209137 24 6 0 1.388824 -2.358762 0.104356 25 6 0 3.705450 -2.193137 -0.393236 26 6 0 2.623076 -3.255126 -0.156913 27 6 0 3.272460 1.177949 -0.233855 28 6 0 4.241217 3.375618 0.340651 29 6 0 4.201775 2.169491 -0.491475 30 6 0 2.408195 2.433123 1.520734 31 6 0 4.520587 0.648782 -1.957842 32 1 0 -3.352224 2.500269 -0.725364 33 1 0 -2.746414 -0.065494 2.837661 34 1 0 -5.595077 0.245431 -3.417090 35 1 0 -5.843992 0.144908 0.692273 36 1 0 5.556487 -2.063574 -0.947632 37 1 0 1.822143 -4.689517 -1.211296 38 1 0 1.573188 0.626121 0.854135 39 1 0 0.805815 -2.942757 2.104299 40 1 0 2.111499 -1.730240 2.067513 41 1 0 2.872858 -1.468404 -2.257678 42 1 0 0.480478 -2.816162 -0.300968 43 1 0 3.967395 -1.741183 0.575564 44 1 0 2.861147 -3.902054 0.699616 45 1 0 1.649828 2.490027 2.301869 46 1 0 4.873568 0.064694 -2.798247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787070 0.0673074 0.0590845 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4122.6658276118 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50678983 A.U. after 11 cycles Convg = 0.6763D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000829001 RMS 0.000169637 Step number 70 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 5.03D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.05447 0.00227 0.00391 0.00451 0.00579 Eigenvalues --- 0.00684 0.00792 0.00977 0.01053 0.01161 Eigenvalues --- 0.01336 0.01522 0.01657 0.01945 0.02185 Eigenvalues --- 0.02325 0.02364 0.02473 0.02619 0.02776 Eigenvalues --- 0.02865 0.03054 0.03320 0.03648 0.04273 Eigenvalues --- 0.04413 0.04807 0.04954 0.05375 0.05399 Eigenvalues --- 0.05510 0.05611 0.05654 0.05879 0.05951 Eigenvalues --- 0.06130 0.07016 0.07660 0.07722 0.07985 Eigenvalues --- 0.08775 0.09846 0.12025 0.12596 0.13200 Eigenvalues --- 0.13731 0.14145 0.14540 0.15134 0.15214 Eigenvalues --- 0.15628 0.15705 0.15937 0.15981 0.16056 Eigenvalues --- 0.16063 0.16087 0.16270 0.16500 0.16588 Eigenvalues --- 0.16858 0.17171 0.17331 0.17765 0.18815 Eigenvalues --- 0.19656 0.20388 0.21019 0.21616 0.21994 Eigenvalues --- 0.22638 0.22938 0.23761 0.24352 0.24800 Eigenvalues --- 0.24912 0.25015 0.25365 0.25538 0.26255 Eigenvalues --- 0.27203 0.27595 0.27691 0.28958 0.31102 Eigenvalues --- 0.32029 0.33928 0.34086 0.34187 0.34255 Eigenvalues --- 0.34314 0.34426 0.34820 0.37967 0.38969 Eigenvalues --- 0.39821 0.40620 0.41663 0.42367 0.44160 Eigenvalues --- 0.45491 0.45623 0.49552 0.50993 0.51082 Eigenvalues --- 0.51490 0.51943 0.54371 0.54895 0.56672 Eigenvalues --- 0.57028 0.58206 0.58936 0.61311 0.63087 Eigenvalues --- 0.65785 0.66546 0.71968 0.75221 0.77348 Eigenvalues --- 0.79399 0.81812 0.90331 0.92061 0.95126 Eigenvalues --- 0.95469 0.97638 0.99150 1.00265 1.00383 Eigenvalues --- 1.02247 1.159771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.054473 Eigenvector: 1 R1 -0.00150 R2 0.02608 R3 -0.02054 R4 -0.00894 R5 -0.04308 R6 -0.01568 R7 0.01255 R8 -0.00105 R9 -0.01232 R10 0.00218 R11 -0.00437 R12 0.00937 R13 0.01884 R14 0.03208 R15 -0.01662 R16 0.00369 R17 -0.00018 R18 -0.00781 R19 0.00244 R20 -0.01184 R21 0.00078 R22 -0.00047 R23 0.01682 R24 -0.00075 R25 0.02126 R26 -0.00619 R27 0.00256 R28 -0.00837 R29 0.01079 R30 -0.00116 R31 -0.00738 R32 -0.00129 R33 -0.00023 R34 0.00134 R35 0.00767 R36 -0.00295 R37 0.00054 R38 0.00496 R39 0.00098 R40 -0.01004 R41 0.00191 R42 0.00080 R43 0.01054 R44 0.00024 R45 -0.00028 R46 -0.00359 R47 0.00023 R48 -0.00273 A1 -0.05107 A2 0.04085 A3 0.00482 A4 -0.01611 A5 -0.01235 A6 0.02539 A7 0.02684 A8 0.00263 A9 -0.02586 A10 0.00555 A11 -0.01925 A12 0.01580 A13 0.00798 A14 0.00771 A15 0.00944 A16 0.01903 A17 -0.02660 A18 -0.01163 A19 0.10437 A20 -0.02650 A21 0.02226 A22 0.01495 A23 0.00802 A24 0.01954 A25 -0.00980 A26 0.00598 A27 0.01123 A28 0.01059 A29 -0.00270 A30 -0.00309 A31 -0.00284 A32 -0.00483 A33 -0.01447 A34 0.02402 A35 0.01131 A36 -0.00241 A37 -0.01019 A38 -0.00112 A39 -0.00832 A40 -0.00013 A41 0.01391 A42 0.00568 A43 0.02512 A44 -0.00541 A45 -0.00508 A46 -0.01789 A47 -0.01427 A48 0.01780 A49 0.00057 A50 -0.01102 A51 0.00137 A52 0.03921 A53 -0.02494 A54 -0.00602 A55 0.01000 A56 -0.00262 A57 0.00443 A58 0.00689 A59 -0.00379 A60 -0.01627 A61 0.00356 A62 0.01445 A63 0.00658 A64 -0.00216 A65 -0.00945 A66 -0.01314 A67 -0.01513 A68 0.00393 A69 0.01132 A70 0.00188 A71 0.00031 A72 -0.00219 A73 -0.00067 A74 0.00666 A75 -0.00553 A76 -0.00891 A77 -0.00484 A78 0.01406 A79 0.00192 A80 -0.00915 A81 0.00691 D1 -0.22471 D2 -0.20480 D3 -0.27084 D4 0.14296 D5 0.16237 D6 0.17472 D7 -0.19354 D8 -0.14774 D9 -0.13549 D10 0.30187 D11 0.31607 D12 0.32055 D13 0.11308 D14 0.10184 D15 0.09021 D16 0.12248 D17 0.15332 D18 0.14398 D19 -0.01454 D20 -0.04024 D21 -0.03611 D22 -0.05633 D23 -0.03965 D24 -0.05850 D25 -0.01662 D26 -0.03357 D27 -0.00568 D28 0.06303 D29 0.07091 D30 0.06924 D31 -0.07254 D32 -0.05880 D33 -0.07873 D34 -0.01640 D35 -0.02334 D36 -0.02096 D37 0.06177 D38 0.05097 D39 0.06638 D40 -0.01616 D41 -0.05711 D42 -0.04504 D43 0.03183 D44 0.03241 D45 0.03191 D46 -0.02218 D47 -0.02161 D48 -0.02211 D49 -0.01959 D50 -0.02847 D51 0.02596 D52 0.01708 D53 0.03408 D54 0.05016 D55 -0.00911 D56 0.00697 D57 -0.04957 D58 -0.03960 D59 -0.02410 D60 -0.01413 D61 0.04062 D62 0.01499 D63 0.02082 D64 -0.00481 D65 0.00795 D66 0.00993 D67 -0.02667 D68 0.00024 D69 0.01395 D70 -0.04842 D71 -0.00285 D72 -0.02025 D73 0.12473 D74 0.13619 D75 0.13759 D76 0.11623 D77 0.12768 D78 0.12908 D79 0.13278 D80 0.14424 D81 0.14564 D82 -0.01651 D83 -0.02282 D84 -0.00649 D85 0.00081 D86 -0.00550 D87 0.01084 D88 -0.01657 D89 -0.02288 D90 -0.00655 D91 0.02339 D92 0.04017 D93 0.01923 D94 0.00705 D95 0.02383 D96 0.00289 D97 0.01558 D98 0.03236 D99 0.01142 D100 -0.02256 D101 -0.03100 D102 -0.01279 D103 -0.00767 D104 -0.01611 D105 0.00210 D106 -0.01452 D107 -0.02296 D108 -0.00474 D109 -0.01983 D110 0.03539 D111 -0.02761 D112 0.02761 D113 0.05915 D114 -0.00877 D115 0.05706 D116 -0.01086 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.58842 -0.90469 -0.68373 Cosine: 0.998 > 0.500 Length: 0.926 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.05360625 RMS(Int)= 0.00058186 Iteration 2 RMS(Cart)= 0.00109227 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01103 0.00024 0.00038 -0.00000 0.00037 3.01141 R2 3.07532 0.00021 0.00002 0.00008 0.00011 3.07542 R3 2.99015 -0.00027 -0.00059 -0.00060 -0.00119 2.98896 R4 2.82982 -0.00047 0.00020 -0.00017 0.00002 2.82984 R5 3.16686 0.00017 0.00261 -0.00039 0.00223 3.16909 R6 3.03130 -0.00080 0.00034 -0.00166 -0.00132 3.02998 R7 2.99752 0.00083 -0.00092 0.00123 0.00031 2.99783 R8 2.78286 0.00006 -0.00024 0.00006 -0.00018 2.78268 R9 3.14013 -0.00052 0.00032 -0.00033 -0.00000 3.14013 R10 2.99715 0.00001 0.00048 -0.00058 -0.00009 2.99706 R11 3.00102 -0.00027 -0.00049 -0.00026 -0.00075 3.00027 R12 2.80838 0.00033 0.00038 0.00047 0.00084 2.80922 R13 2.74190 0.00012 -0.00199 0.00110 -0.00088 2.74101 R14 1.87018 0.00052 0.00058 0.00114 0.00171 1.87189 R15 1.87247 -0.00047 -0.00034 -0.00090 -0.00124 1.87123 R16 1.85763 0.00021 0.00111 0.00070 0.00182 1.85945 R17 1.83810 0.00007 0.00013 -0.00003 0.00009 1.83819 R18 2.65012 -0.00014 0.00008 -0.00043 -0.00035 2.64976 R19 1.83367 0.00003 0.00010 0.00003 0.00013 1.83380 R20 2.67160 -0.00008 0.00016 -0.00050 -0.00034 2.67126 R21 1.83285 -0.00002 0.00003 -0.00004 -0.00001 1.83284 R22 2.68232 0.00014 0.00114 0.00022 0.00136 2.68367 R23 2.72996 0.00011 0.00044 0.00039 0.00083 2.73078 R24 2.30005 -0.00001 -0.00001 -0.00003 -0.00004 2.30001 R25 2.74034 0.00007 0.00015 0.00000 0.00015 2.74049 R26 2.59640 0.00011 0.00006 0.00010 0.00016 2.59656 R27 2.63851 0.00005 0.00009 0.00006 0.00015 2.63867 R28 2.59112 -0.00015 -0.00045 -0.00030 -0.00075 2.59037 R29 2.61076 -0.00004 -0.00008 0.00008 0.00000 2.61076 R30 1.91706 0.00002 -0.00018 -0.00003 -0.00021 1.91685 R31 2.70646 0.00002 0.00030 -0.00012 0.00018 2.70664 R32 2.43185 0.00004 0.00031 -0.00010 0.00021 2.43206 R33 2.61495 0.00009 0.00035 0.00015 0.00050 2.61545 R34 2.46608 -0.00007 0.00008 -0.00014 -0.00005 2.46603 R35 2.88779 0.00001 0.00101 0.00011 0.00112 2.88891 R36 2.06650 -0.00005 0.00010 -0.00016 -0.00006 2.06645 R37 2.06458 -0.00002 0.00022 -0.00014 0.00008 2.06465 R38 2.91813 -0.00010 -0.00040 -0.00031 -0.00071 2.91742 R39 2.07215 -0.00002 -0.00007 -0.00003 -0.00009 2.07206 R40 2.92457 -0.00022 -0.00048 -0.00049 -0.00097 2.92360 R41 2.06888 0.00006 0.00007 0.00022 0.00029 2.06917 R42 2.90010 0.00002 0.00035 0.00023 0.00058 2.90068 R43 2.07994 0.00009 0.00001 0.00025 0.00025 2.08020 R44 2.07770 0.00002 -0.00007 0.00002 -0.00005 2.07765 R45 2.61381 -0.00001 -0.00044 0.00013 -0.00031 2.61350 R46 2.77006 0.00000 0.00002 -0.00009 -0.00008 2.76999 R47 2.06017 -0.00003 -0.00007 0.00002 -0.00005 2.06012 R48 2.04583 -0.00002 0.00001 -0.00011 -0.00010 2.04573 A1 1.83163 -0.00027 -0.00011 -0.00068 -0.00079 1.83084 A2 1.79375 -0.00004 0.00034 0.00106 0.00140 1.79515 A3 1.98195 0.00011 -0.00028 -0.00018 -0.00045 1.98150 A4 1.84599 0.00014 0.00035 -0.00097 -0.00062 1.84537 A5 1.92017 -0.00015 -0.00047 -0.00002 -0.00049 1.91968 A6 2.07022 0.00017 0.00021 0.00062 0.00083 2.07105 A7 1.73604 -0.00022 -0.00016 0.00136 0.00119 1.73723 A8 1.80214 0.00006 0.00014 -0.00031 -0.00017 1.80197 A9 1.96913 0.00010 -0.00178 -0.00061 -0.00239 1.96675 A10 1.77985 0.00019 -0.00099 -0.00069 -0.00168 1.77817 A11 2.02305 -0.00004 0.00045 0.00018 0.00063 2.02369 A12 2.10454 -0.00011 0.00202 0.00024 0.00226 2.10680 A13 1.81176 0.00001 -0.00073 0.00089 0.00016 1.81192 A14 1.81519 -0.00011 0.00169 0.00007 0.00176 1.81695 A15 1.88812 0.00033 -0.00052 0.00015 -0.00038 1.88774 A16 1.76906 0.00007 -0.00041 0.00106 0.00065 1.76971 A17 2.09427 -0.00029 0.00140 -0.00150 -0.00010 2.09417 A18 2.05324 -0.00000 -0.00127 -0.00035 -0.00162 2.05163 A19 2.17081 0.00022 0.00016 0.00020 0.00035 2.17116 A20 1.99415 0.00067 0.00189 -0.00138 0.00050 1.99465 A21 2.08756 0.00015 0.00080 -0.00019 0.00061 2.08817 A22 1.91162 -0.00026 0.00061 -0.00130 -0.00069 1.91093 A23 1.94641 -0.00020 0.00061 -0.00032 0.00029 1.94669 A24 1.92707 0.00020 0.00024 0.00062 0.00086 1.92793 A25 1.94781 -0.00005 -0.00044 -0.00067 -0.00111 1.94670 A26 1.88543 -0.00002 0.00001 -0.00006 -0.00004 1.88539 A27 1.89411 0.00005 0.00097 0.00005 0.00103 1.89514 A28 1.92002 -0.00005 -0.00054 -0.00004 -0.00060 1.91942 A29 2.25210 0.00001 0.00030 -0.00047 -0.00018 2.25193 A30 2.18471 0.00003 0.00051 0.00062 0.00112 2.18583 A31 1.82712 -0.00002 -0.00010 -0.00000 -0.00011 1.82702 A32 2.01035 0.00003 0.00034 -0.00012 0.00022 2.01057 A33 2.12604 -0.00022 -0.00206 -0.00090 -0.00297 2.12307 A34 2.12242 0.00020 0.00192 0.00170 0.00362 2.12604 A35 2.12300 0.00003 0.00044 0.00038 0.00082 2.12382 A36 1.83599 -0.00000 0.00005 -0.00010 -0.00005 1.83594 A37 1.95081 -0.00074 0.00012 -0.00139 -0.00126 1.94955 A38 1.91587 0.00034 -0.00103 0.00016 -0.00087 1.91500 A39 1.81383 0.00020 0.00090 -0.00054 0.00036 1.81419 A40 1.92194 0.00000 0.00069 0.00002 0.00070 1.92265 A41 1.95205 0.00028 -0.00085 0.00101 0.00016 1.95221 A42 1.90638 -0.00005 0.00013 0.00076 0.00089 1.90727 A43 1.89879 0.00010 0.00014 -0.00019 -0.00005 1.89874 A44 1.83173 -0.00002 -0.00096 -0.00006 -0.00102 1.83070 A45 1.94783 -0.00007 -0.00129 -0.00021 -0.00150 1.94632 A46 1.99950 -0.00007 0.00117 -0.00090 0.00027 1.99977 A47 1.88301 0.00004 0.00129 0.00038 0.00167 1.88467 A48 1.90400 0.00002 -0.00047 0.00094 0.00047 1.90446 A49 1.91841 -0.00034 -0.00011 -0.00157 -0.00168 1.91674 A50 1.85462 -0.00000 -0.00019 0.00006 -0.00013 1.85449 A51 1.87745 0.00014 -0.00139 0.00096 -0.00044 1.87701 A52 1.96571 0.00051 0.00100 0.00299 0.00399 1.96970 A53 1.90895 -0.00020 0.00021 -0.00129 -0.00109 1.90787 A54 1.93608 -0.00012 0.00034 -0.00119 -0.00085 1.93523 A55 1.99936 0.00004 0.00071 0.00034 0.00105 2.00041 A56 1.96834 -0.00005 -0.00087 0.00003 -0.00084 1.96750 A57 1.94761 0.00001 -0.00003 0.00016 0.00012 1.94773 A58 1.75811 0.00001 -0.00091 0.00011 -0.00080 1.75731 A59 1.88601 -0.00000 0.00090 -0.00001 0.00090 1.88691 A60 1.89279 -0.00001 0.00017 -0.00069 -0.00051 1.89227 A61 1.95152 -0.00001 0.00056 -0.00017 0.00039 1.95191 A62 1.87659 0.00001 -0.00111 0.00067 -0.00044 1.87615 A63 1.94905 0.00003 0.00015 0.00012 0.00027 1.94932 A64 1.75959 0.00007 -0.00000 0.00041 0.00040 1.75999 A65 1.96272 -0.00002 0.00014 -0.00008 0.00006 1.96278 A66 1.95457 -0.00008 0.00019 -0.00093 -0.00073 1.95384 A67 2.27061 -0.00007 -0.00090 -0.00033 -0.00123 2.26938 A68 1.87046 -0.00002 0.00028 -0.00011 0.00017 1.87063 A69 2.14200 0.00008 0.00059 0.00046 0.00104 2.14304 A70 2.10976 -0.00003 -0.00005 -0.00011 -0.00016 2.10960 A71 2.18845 0.00003 0.00003 0.00014 0.00017 2.18863 A72 1.98497 -0.00001 0.00002 -0.00003 -0.00001 1.98496 A73 1.91515 0.00001 -0.00015 0.00008 -0.00007 1.91508 A74 2.27107 0.00006 0.00067 0.00032 0.00099 2.27206 A75 2.09693 -0.00007 -0.00053 -0.00039 -0.00091 2.09602 A76 2.20832 -0.00008 -0.00093 -0.00029 -0.00122 2.20710 A77 1.98326 0.00001 0.00063 -0.00005 0.00058 1.98383 A78 2.09152 0.00007 0.00030 0.00036 0.00066 2.09218 A79 1.97605 0.00003 -0.00008 0.00013 0.00005 1.97610 A80 2.10354 0.00001 0.00023 0.00005 0.00028 2.10382 A81 2.20338 -0.00004 -0.00014 -0.00018 -0.00032 2.20306 D1 -1.87193 0.00023 0.01234 0.00806 0.02040 -1.85153 D2 2.48406 0.00019 0.01187 0.00896 0.02083 2.50489 D3 0.22580 -0.00007 0.01154 0.00749 0.01902 0.24482 D4 -3.12440 0.00003 0.00673 -0.00394 0.00279 -3.12161 D5 -1.23508 -0.00006 0.00719 -0.00339 0.00380 -1.23128 D6 1.02052 0.00014 0.00738 -0.00330 0.00408 1.02459 D7 2.70758 0.00001 -0.00955 0.00144 -0.00812 2.69947 D8 0.79115 0.00027 -0.00968 0.00211 -0.00757 0.78358 D9 -1.37310 0.00024 -0.00949 0.00252 -0.00697 -1.38007 D10 -2.60285 -0.00020 0.00076 -0.00507 -0.00431 -2.60717 D11 -0.77375 -0.00005 -0.00030 -0.00548 -0.00578 -0.77953 D12 1.52616 -0.00007 0.00117 -0.00583 -0.00466 1.52151 D13 -2.10989 0.00034 0.03379 0.02184 0.05563 -2.05426 D14 2.32599 0.00030 0.03392 0.02196 0.05588 2.38187 D15 0.00567 0.00030 0.03175 0.02209 0.05384 0.05951 D16 0.80691 0.00028 -0.00592 0.00782 0.00189 0.80881 D17 2.60232 0.00012 -0.00635 0.00898 0.00263 2.60495 D18 -1.41000 0.00017 -0.00510 0.00876 0.00366 -1.40634 D19 -1.33931 0.00023 -0.00304 0.00968 0.00664 -1.33267 D20 3.09935 0.00019 -0.00291 0.00822 0.00531 3.10466 D21 0.90345 0.00008 -0.00211 0.00851 0.00640 0.90985 D22 0.84773 0.00012 -0.01374 -0.00545 -0.01919 0.82854 D23 2.72691 0.00003 -0.01228 -0.00477 -0.01705 2.70986 D24 -1.26154 -0.00014 -0.01334 -0.00542 -0.01876 -1.28030 D25 -1.73289 -0.00029 0.01335 -0.00114 0.01222 -1.72067 D26 2.67380 -0.00030 0.01378 -0.00246 0.01132 2.68512 D27 0.35415 0.00004 0.01320 -0.00110 0.01210 0.36626 D28 1.38991 -0.00028 -0.01342 -0.00622 -0.01965 1.37026 D29 -0.74798 -0.00002 -0.01367 -0.00541 -0.01907 -0.76705 D30 -2.78517 -0.00022 -0.01382 -0.00607 -0.01989 -2.80506 D31 1.40775 0.00001 -0.00514 -0.00042 -0.00556 1.40219 D32 -2.87791 0.00001 -0.00643 -0.00004 -0.00647 -2.88437 D33 -0.74226 -0.00003 -0.00687 -0.00080 -0.00767 -0.74993 D34 -1.24926 0.00002 -0.00514 -0.00114 -0.00628 -1.25555 D35 3.11797 -0.00007 -0.00481 -0.00190 -0.00671 3.11126 D36 0.96726 0.00001 -0.00439 -0.00128 -0.00567 0.96159 D37 -2.52018 0.00003 -0.00555 0.00021 -0.00534 -2.52552 D38 -0.37258 -0.00001 -0.00465 -0.00099 -0.00564 -0.37822 D39 1.68732 -0.00003 -0.00645 -0.00001 -0.00646 1.68086 D40 2.05302 0.00044 0.00428 0.00423 0.00850 2.06152 D41 -0.07868 0.00002 0.00324 0.00149 0.00472 -0.07396 D42 -2.15318 0.00009 0.00364 0.00235 0.00600 -2.14718 D43 0.56621 -0.00009 -0.01076 -0.00236 -0.01312 0.55309 D44 -1.47712 -0.00009 -0.01037 -0.00160 -0.01197 -1.48909 D45 2.68208 -0.00010 -0.01148 -0.00250 -0.01397 2.66811 D46 -2.81781 -0.00001 -0.00644 -0.00142 -0.00787 -2.82568 D47 1.42204 -0.00001 -0.00605 -0.00067 -0.00671 1.41533 D48 -0.70194 -0.00002 -0.00715 -0.00156 -0.00872 -0.71066 D49 -0.21771 0.00006 0.00221 0.00150 0.00371 -0.21400 D50 2.94031 0.00003 0.00432 0.00038 0.00470 2.94501 D51 3.12816 -0.00001 -0.00149 0.00063 -0.00086 3.12730 D52 0.00299 -0.00004 0.00062 -0.00050 0.00013 0.00312 D53 -2.94935 -0.00003 -0.00394 -0.00015 -0.00409 -2.95344 D54 0.21301 -0.00007 -0.00432 -0.00007 -0.00438 0.20863 D55 -0.00174 0.00004 -0.00045 0.00052 0.00006 -0.00168 D56 -3.12256 -0.00001 -0.00083 0.00060 -0.00023 -3.12279 D57 -3.09955 -0.00004 0.00428 -0.00193 0.00235 -3.09720 D58 0.02338 -0.00001 0.00187 -0.00066 0.00121 0.02460 D59 -0.18994 0.00005 0.00545 0.00150 0.00695 -0.18299 D60 2.93300 0.00008 0.00304 0.00278 0.00581 2.93881 D61 -0.04608 -0.00001 -0.00196 0.00061 -0.00135 -0.04742 D62 3.10957 -0.00003 -0.00238 -0.00013 -0.00251 3.10706 D63 -2.95622 -0.00004 -0.00255 -0.00244 -0.00499 -2.96121 D64 0.19943 -0.00006 -0.00297 -0.00318 -0.00616 0.19327 D65 3.13406 0.00007 0.00185 0.00268 0.00453 3.13859 D66 -0.00607 -0.00001 0.00245 0.00152 0.00397 -0.00209 D67 0.03797 0.00001 -0.00030 -0.00112 -0.00143 0.03655 D68 -3.11846 0.00004 0.00014 -0.00034 -0.00020 -3.11866 D69 0.00223 -0.00001 0.00033 -0.00002 0.00030 0.00253 D70 -3.13061 -0.00001 0.00145 -0.00219 -0.00074 -3.13135 D71 -0.00028 -0.00001 0.00008 -0.00031 -0.00023 -0.00050 D72 3.11913 0.00003 0.00049 -0.00039 0.00010 3.11922 D73 0.80069 -0.00009 -0.00350 0.00248 -0.00101 0.79967 D74 2.86498 0.00000 -0.00316 0.00340 0.00024 2.86521 D75 -1.25687 0.00006 -0.00187 0.00301 0.00115 -1.25573 D76 2.93509 -0.00016 -0.00424 0.00174 -0.00250 2.93260 D77 -1.28380 -0.00007 -0.00390 0.00266 -0.00125 -1.28505 D78 0.87753 -0.00001 -0.00261 0.00227 -0.00033 0.87720 D79 -1.22493 -0.00004 -0.00417 0.00340 -0.00076 -1.22569 D80 0.83936 0.00005 -0.00383 0.00432 0.00049 0.83985 D81 3.00069 0.00011 -0.00254 0.00394 0.00140 3.00209 D82 2.78682 -0.00006 0.00272 0.00026 0.00298 2.78980 D83 0.66938 -0.00002 0.00400 -0.00001 0.00399 0.67337 D84 -1.31358 -0.00002 0.00389 0.00070 0.00460 -1.30898 D85 -1.41503 0.00000 0.00290 -0.00052 0.00238 -1.41265 D86 2.75071 0.00004 0.00418 -0.00079 0.00339 2.75410 D87 0.76776 0.00004 0.00407 -0.00008 0.00400 0.77176 D88 0.69744 0.00002 0.00500 0.00007 0.00507 0.70250 D89 -1.42000 0.00006 0.00628 -0.00021 0.00607 -1.41393 D90 2.88023 0.00006 0.00617 0.00051 0.00668 2.88691 D91 -1.49682 -0.00007 0.00057 -0.00232 -0.00175 -1.49857 D92 0.49272 -0.00003 -0.00049 -0.00140 -0.00189 0.49083 D93 2.57725 -0.00009 -0.00020 -0.00229 -0.00248 2.57477 D94 2.68499 0.00005 0.00024 -0.00217 -0.00193 2.68306 D95 -1.60866 0.00010 -0.00082 -0.00125 -0.00207 -1.61073 D96 0.47588 0.00003 -0.00053 -0.00214 -0.00266 0.47322 D97 0.53875 0.00003 -0.00101 -0.00177 -0.00278 0.53597 D98 2.52829 0.00007 -0.00207 -0.00085 -0.00292 2.52537 D99 -1.67036 0.00001 -0.00178 -0.00173 -0.00352 -1.67388 D100 -0.77915 -0.00002 -0.00194 0.00047 -0.00147 -0.78061 D101 -2.82461 -0.00004 -0.00214 0.00022 -0.00192 -2.82653 D102 1.36818 -0.00002 -0.00239 0.00049 -0.00190 1.36628 D103 1.36010 0.00001 -0.00208 0.00095 -0.00113 1.35897 D104 -0.68536 -0.00002 -0.00228 0.00070 -0.00158 -0.68694 D105 -2.77576 0.00000 -0.00253 0.00098 -0.00155 -2.77731 D106 -2.94528 0.00001 -0.00142 0.00076 -0.00067 -2.94594 D107 1.29245 -0.00002 -0.00162 0.00050 -0.00112 1.29133 D108 -0.79795 0.00001 -0.00187 0.00078 -0.00110 -0.79905 D109 -0.00334 0.00004 -0.00061 0.00034 -0.00027 -0.00362 D110 3.13051 0.00004 -0.00160 0.00226 0.00066 3.13117 D111 -3.13000 0.00001 0.00133 -0.00067 0.00066 -3.12934 D112 0.00386 0.00001 0.00034 0.00125 0.00159 0.00545 D113 -0.02130 -0.00009 -0.00304 -0.00043 -0.00347 -0.02477 D114 3.12982 -0.00009 -0.00181 -0.00280 -0.00461 3.12521 D115 3.11875 -0.00001 -0.00367 0.00079 -0.00289 3.11587 D116 -0.01332 -0.00001 -0.00245 -0.00158 -0.00402 -0.01734 Item Value Threshold Converged? Maximum Force 0.000829 0.002500 YES RMS Force 0.000170 0.001667 YES Maximum Displacement 0.223976 0.010000 NO RMS Displacement 0.053793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.893330 0.000000 3 P 2.763004 5.287382 0.000000 4 O 1.593568 1.677009 4.090416 0.000000 5 O 1.627444 3.788457 1.661683 2.553763 0.000000 6 O 3.986220 1.603397 6.554377 2.504827 4.989139 7 O 1.581689 4.011586 3.253009 2.482484 2.558554 8 O 3.142173 1.586383 5.603191 2.558921 4.398918 9 O 3.292007 5.414779 1.585973 4.626676 2.556394 10 O 4.064955 6.233315 1.587675 5.102411 2.562741 11 O 8.596906 6.882062 10.539178 7.088697 8.938122 12 O 7.324300 5.601876 8.891790 5.882805 7.307376 13 O 5.000955 3.704733 7.067791 3.528512 5.462252 14 O 1.497485 3.156870 3.166730 2.586005 2.560716 15 O 3.645700 1.472530 5.452605 2.624036 3.979282 16 O 3.071078 5.924320 1.486576 4.513015 2.551641 17 O 8.829004 8.496481 11.052723 8.004040 9.915616 18 N 6.614915 5.712533 8.680453 5.329002 7.211762 19 N 5.429363 4.490546 7.934009 4.244418 6.522403 20 N 6.938119 6.461005 9.384042 6.106285 8.202783 21 N 8.255936 7.677646 10.273257 7.162749 8.955024 22 C 5.173240 2.641089 7.538502 3.607710 5.903212 23 C 6.319418 5.097979 8.280857 4.903986 6.720923 24 C 5.305227 3.325696 7.354928 3.743441 5.695785 25 C 7.293636 5.509582 9.366124 5.758257 7.741476 26 C 6.835325 4.800008 8.771761 5.284646 7.124707 27 C 6.311263 5.487933 8.600181 5.112015 7.185823 28 C 7.750365 7.298310 10.049313 6.845585 8.840180 29 C 7.397957 6.796864 9.611827 6.333395 8.296531 30 C 5.857072 5.181220 8.411169 4.920559 7.146017 31 C 7.818405 7.099065 9.742729 6.624675 8.351228 32 H 2.127988 4.861207 2.774080 3.323588 2.606139 33 H 2.660784 2.156494 4.914481 2.623982 3.922260 34 H 4.522361 6.797735 2.144956 5.517856 3.061440 35 H 2.856886 4.817891 2.138838 4.184204 2.618474 36 H 9.035304 7.394283 11.066995 7.546362 9.482712 37 H 7.300279 5.510449 8.720902 5.911803 7.163703 38 H 4.625882 3.493564 7.174804 3.325266 5.698237 39 H 5.565661 2.785911 7.797405 4.085819 6.192803 40 H 5.946149 3.484263 8.437844 4.399112 6.818248 41 H 6.675886 5.726266 8.332067 5.363798 6.832033 42 H 4.909004 3.113892 6.674902 3.456284 5.034708 43 H 7.373212 5.414458 9.664917 5.819815 8.034818 44 H 7.424715 5.072096 9.436656 5.856531 7.782963 45 H 5.437635 4.752024 8.077315 4.619074 6.869708 46 H 8.435957 7.722154 10.177290 7.238521 8.794266 6 7 8 9 10 6 O 0.000000 7 O 4.654846 0.000000 8 O 2.476874 4.170544 0.000000 9 O 6.881391 4.174939 5.439387 0.000000 10 O 7.488465 4.575169 6.802731 2.455845 0.000000 11 O 5.654411 8.768737 8.120452 11.368897 10.876641 12 O 4.908969 7.874526 7.083663 9.594625 9.001945 13 O 2.763878 5.208189 5.009076 7.894980 7.623790 14 O 4.464802 2.648841 2.730430 2.954515 4.589464 15 O 2.608726 4.994351 2.659125 5.429867 6.091446 16 O 6.993476 2.805996 6.085888 2.661195 2.629425 17 O 7.254646 7.926986 8.751014 12.027739 12.053220 18 N 4.501544 6.311201 6.732567 9.691301 9.287025 19 N 3.206989 5.092789 5.002319 8.713870 8.916938 20 N 5.284550 6.209556 6.534595 10.175109 10.522369 21 N 6.414775 7.605264 8.470667 11.384872 10.943873 22 C 1.450482 5.876797 3.720993 7.899023 8.263455 23 C 4.000007 6.339825 6.349202 9.210440 8.743416 24 C 2.465929 5.895762 4.727584 7.948090 7.847218 25 C 4.256260 7.523076 6.724241 10.133037 9.819880 26 C 3.827917 7.372508 6.149125 9.391000 9.126858 27 C 4.200875 5.870688 6.218920 9.538653 9.420536 28 C 6.047659 6.956662 7.611655 10.988673 11.046804 29 C 5.513768 6.740914 7.405594 10.620633 10.449547 30 C 4.010476 5.325443 5.295476 9.126035 9.552648 31 C 5.888635 7.348909 8.093411 10.854586 10.281591 32 H 5.612215 0.990564 4.983531 3.834545 4.092613 33 H 3.315549 3.767189 0.990210 4.619122 6.199332 34 H 7.927779 4.740381 7.436393 3.295524 0.972730 35 H 6.299222 3.874597 4.630838 0.983977 3.303426 36 H 6.056763 9.070901 8.531622 11.936856 11.478905 37 H 5.045768 8.022838 7.013608 9.313698 8.746262 38 H 2.251364 4.522649 4.130021 7.882621 8.143859 39 H 2.090486 6.494931 3.788087 7.973424 8.458679 40 H 2.015305 6.477333 4.279710 8.820500 9.234407 41 H 4.835351 6.669762 7.084681 9.363641 8.609372 42 H 2.812879 5.685366 4.660749 7.233875 7.026957 43 H 3.971138 7.579424 6.428498 10.349104 10.273226 44 H 4.080218 8.085130 6.298959 9.908934 9.825390 45 H 3.740990 5.010169 4.570903 8.634774 9.329593 46 H 6.578962 8.020654 8.841354 11.336790 10.563935 11 12 13 14 15 11 O 0.000000 12 O 2.696519 0.000000 13 O 3.606616 3.085608 0.000000 14 O 9.637541 8.320841 6.103909 0.000000 15 O 7.012923 5.240377 4.170224 3.841509 0.000000 16 O 10.908929 9.563255 7.396549 3.571326 6.397665 17 O 7.124836 8.815877 6.457641 9.704453 9.707402 18 N 3.208351 4.303231 2.333799 7.784222 6.422486 19 N 5.033657 5.683866 2.865824 6.295805 5.640345 20 N 6.764199 7.919952 5.200190 7.643838 7.769435 21 N 4.552306 6.323472 4.566484 9.415465 8.552208 22 C 4.552852 3.759301 2.433812 5.736182 2.966805 23 C 2.480505 2.881757 1.420140 7.476294 5.513484 24 C 3.650265 2.453279 1.445069 6.184678 3.388336 25 C 1.402195 2.378852 2.350976 8.282242 5.741347 26 C 2.446535 1.413568 2.394430 7.723326 4.679421 27 C 4.270048 5.354467 2.862380 7.352802 6.464325 28 C 6.273349 7.767546 5.296700 8.637275 8.494048 29 C 4.952967 6.459743 4.189990 8.439032 7.828088 30 C 6.246609 7.046928 4.223188 6.539249 6.492249 31 C 3.487452 5.105273 3.658545 9.040571 7.796335 32 H 9.577028 8.605386 6.039702 3.008732 5.714309 33 H 8.905008 7.755619 5.625543 1.872626 3.060999 34 H 10.951046 9.173235 7.772516 5.234530 6.735688 35 H 11.117158 9.445168 7.610562 2.144628 4.961143 36 H 0.970406 3.648521 4.057283 10.082122 7.677379 37 H 3.609298 0.969900 3.618234 8.208784 4.901502 38 H 5.035537 5.200393 2.280683 5.479071 4.629551 39 H 5.126637 3.989918 3.372107 5.933589 2.657773 40 H 4.258344 4.125030 2.797577 6.477419 3.987980 41 H 2.620594 2.708997 2.088372 7.936487 5.978487 42 H 4.418609 2.554829 2.059400 5.796027 2.805502 43 H 2.077055 3.316086 2.702204 8.238553 5.821284 44 H 2.892287 2.087011 3.310547 8.149386 4.839698 45 H 6.965664 7.496820 4.643106 5.899173 6.147660 46 H 3.269226 4.923561 4.098016 9.717428 8.262560 16 17 18 19 20 16 O 0.000000 17 O 10.501214 0.000000 18 N 8.677850 4.605501 0.000000 19 N 7.820084 4.078519 2.487899 0.000000 20 N 8.945536 2.306900 4.096617 2.382892 0.000000 21 N 10.000738 3.064612 2.256014 3.570514 3.771565 22 C 8.097627 7.560579 4.232020 3.626138 5.846009 23 C 8.521119 6.013030 1.450206 3.178207 5.237991 24 C 7.929610 7.587920 3.527283 3.815642 6.182391 25 C 9.742306 6.656265 2.519716 3.901510 5.888589 26 C 9.366915 7.938694 3.689288 4.631681 6.861467 27 C 8.460465 3.604759 1.374038 1.370767 2.738132 28 C 9.598879 1.217114 3.609830 2.862621 1.432292 29 C 9.308413 2.386813 2.218837 2.417625 2.426899 30 C 8.117966 3.470896 3.657653 1.381556 1.286990 31 C 9.631328 4.274412 1.396322 3.545576 4.501023 32 H 1.964849 8.592966 7.089857 5.999130 6.991207 33 H 5.381587 9.247347 7.350110 5.621886 7.035343 34 H 2.694094 11.958930 9.259841 9.046719 10.577598 35 H 2.995405 11.592322 9.413883 8.228902 9.638432 36 H 11.327734 6.494707 3.082235 4.938895 6.378115 37 H 9.527924 9.649213 5.149556 6.307834 8.612834 38 H 7.203052 5.080803 2.798410 1.014352 3.279933 39 H 8.515883 8.602956 5.261175 4.689471 6.847285 40 H 8.882339 6.962379 4.010783 3.287991 5.315938 41 H 8.595096 6.631696 2.070575 4.116692 6.078176 42 H 7.402122 8.455889 4.322866 4.620408 7.002162 43 H 9.984277 6.151464 2.655636 3.430866 5.264520 44 H 10.103252 8.502609 4.541076 5.204262 7.353358 45 H 7.803613 4.363797 4.541293 2.075156 2.059724 46 H 10.127781 5.195574 2.158202 4.538375 5.579979 21 22 23 24 25 21 N 0.000000 22 C 6.283462 0.000000 23 C 3.630609 3.413873 0.000000 24 C 5.756122 1.528747 2.346725 0.000000 25 C 4.367336 3.213977 1.543832 2.375481 0.000000 26 C 5.766447 2.562786 2.370319 1.547101 1.534974 27 C 2.262824 4.269469 2.549606 4.024771 3.407766 28 C 2.584956 6.366463 4.964696 6.411554 5.648351 29 C 1.384035 5.603214 3.633403 5.367133 4.396504 30 C 4.075696 4.665948 4.531059 5.102380 5.180937 31 C 1.304966 5.575726 2.527759 4.808579 3.342797 32 H 8.294613 6.807830 7.128534 6.745645 8.371028 33 H 9.045941 4.592672 6.999531 5.446014 7.509553 34 H 10.797883 8.677547 8.788318 8.138306 9.958826 35 H 11.105190 7.397438 8.970290 7.620148 9.827606 36 H 3.967280 5.059862 2.808591 4.308457 1.936471 37 H 7.235964 3.899871 3.704146 2.714807 3.232531 38 H 4.347486 2.817961 3.025807 3.081545 3.748661 39 H 7.328485 1.093517 4.319940 2.164510 3.906245 40 H 5.848093 1.092567 3.429157 2.185000 2.976329 41 H 3.959288 4.240833 1.096484 2.924553 2.166681 42 H 6.577965 2.154809 3.082068 1.094956 3.285118 43 H 4.280448 2.982638 2.156800 2.692458 1.100794 44 H 6.507195 2.650843 3.348878 2.214024 2.196904 45 H 5.158775 4.638744 5.210432 5.332539 5.791436 46 H 2.131805 6.115614 2.803111 5.143245 3.493498 26 27 28 29 30 26 C 0.000000 27 C 4.485595 0.000000 28 C 6.848618 2.468648 0.000000 29 C 5.663609 1.383003 1.465815 0.000000 30 C 5.942256 2.323833 2.375772 2.709443 0.000000 31 C 4.698016 2.193205 3.577560 2.136600 4.444023 32 H 8.204662 6.697003 7.687766 7.492802 6.193293 33 H 6.921685 6.827899 8.135682 7.977082 5.839165 34 H 9.368779 9.437555 11.003639 10.385941 9.686159 35 H 9.103600 9.157874 10.542816 10.251027 8.564939 36 H 3.263802 4.033512 5.750134 4.472354 6.030555 37 H 1.952621 6.126101 8.565446 7.298439 7.656470 38 H 4.146208 2.089696 3.865846 3.331176 2.101211 39 H 2.922979 5.352747 7.416962 6.674870 5.654543 40 H 2.750202 3.901586 5.810903 5.126112 4.229326 41 H 2.765081 3.354403 5.664370 4.257787 5.446173 42 H 2.190891 4.873649 7.271691 6.224046 5.879111 43 H 2.153061 3.117944 5.140569 4.069421 4.571446 44 H 1.099443 5.188562 7.424931 6.337289 6.418306 45 H 6.333836 3.283895 3.369143 3.798092 1.090170 46 H 4.798061 3.221728 4.606259 3.194220 5.508470 31 32 33 34 35 31 C 0.000000 32 H 8.049968 0.000000 33 H 8.688713 4.453054 0.000000 34 H 10.152130 4.162627 6.869339 0.000000 35 H 10.626797 3.700953 3.755317 4.118662 0.000000 36 H 3.066156 9.887862 9.327342 11.520456 11.656990 37 H 6.026770 8.725060 7.650745 8.983197 9.186861 38 H 4.069939 5.471590 4.768574 8.344227 7.390442 39 H 6.578988 7.394097 4.663497 8.963352 7.455328 40 H 5.269019 7.442678 5.211623 9.616359 8.272752 41 H 2.704865 7.359244 7.658519 8.567884 9.236320 42 H 5.574110 6.453248 5.252227 7.353712 6.986495 43 H 3.525969 8.485867 7.279579 10.462246 9.946563 44 H 5.523071 8.950381 7.141013 10.145291 9.559175 45 H 5.456935 5.896182 5.079730 9.548891 7.990073 46 H 1.082555 8.672141 9.430812 10.386674 11.181237 36 37 38 39 40 36 H 0.000000 37 H 4.570497 0.000000 38 H 5.133413 5.707705 0.000000 39 H 5.723005 3.887664 3.869141 0.000000 40 H 4.600731 4.431024 2.719629 1.782805 0.000000 41 H 3.045603 3.541807 3.957924 5.046410 4.403605 42 H 5.170396 2.481423 3.786642 2.430616 3.074130 43 H 2.226889 4.060506 3.384640 3.718583 2.389735 44 H 3.655584 2.312246 4.715774 2.675499 2.679022 45 H 6.837047 8.001214 2.364603 5.517951 4.273232 46 H 2.885327 5.864380 4.950327 7.048699 5.882258 41 42 43 44 45 41 H 0.000000 42 H 3.364039 0.000000 43 H 3.050670 3.751885 0.000000 44 H 3.826162 2.801809 2.430277 0.000000 45 H 6.154092 6.022017 5.142052 6.717314 0.000000 46 H 2.586414 5.816742 3.927314 5.652190 6.502735 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.006729 -0.690146 0.279454 2 15 0 1.308355 1.136320 1.746050 3 15 0 5.244569 -0.582435 -1.337538 4 8 0 1.637991 0.104367 0.465904 5 8 0 3.778860 0.083665 -0.926202 6 8 0 -0.278407 0.931160 1.850819 7 8 0 2.532308 -2.069969 -0.331082 8 8 0 1.826400 0.326811 3.008167 9 8 0 6.214974 -0.109370 -0.175714 10 8 0 5.748477 0.310040 -2.550087 11 8 0 -4.748337 2.757550 -1.091354 12 8 0 -2.372242 4.005363 -1.352790 13 8 0 -1.572029 1.126243 -0.583828 14 8 0 3.861804 -0.704712 1.508721 15 8 0 1.764874 2.513974 1.497048 16 8 0 5.039742 -2.033017 -1.590059 17 8 0 -5.073319 -4.247142 0.170375 18 7 0 -3.424291 -0.163588 -1.177190 19 7 0 -2.368464 -1.258470 0.791593 20 7 0 -3.297795 -3.377931 1.359398 21 7 0 -4.957225 -1.759614 -1.615841 22 6 0 -1.163805 2.058079 1.627162 23 6 0 -2.848298 1.167027 -1.205335 24 6 0 -1.334682 2.355739 0.137441 25 6 0 -3.642133 2.227284 -0.412178 26 6 0 -2.546324 3.271489 -0.157257 27 6 0 -3.265954 -1.155243 -0.239356 28 6 0 -4.277235 -3.337928 0.315100 29 6 0 -4.205822 -2.131729 -0.514717 30 6 0 -2.446570 -2.426903 1.524642 31 6 0 -4.476753 -0.603113 -1.982706 32 1 0 3.271577 -2.471605 -0.853945 33 1 0 2.724196 -0.059337 2.848895 34 1 0 5.563142 -0.113098 -3.406129 35 1 0 5.799385 -0.261859 0.703060 36 1 0 -5.480879 2.126179 -1.011103 37 1 0 -1.701367 4.689133 -1.200837 38 1 0 -1.580057 -0.625876 0.876148 39 1 0 -0.777114 2.939758 2.145710 40 1 0 -2.104004 1.750326 2.090861 41 1 0 -2.775532 1.482335 -2.252982 42 1 0 -0.410213 2.794063 -0.252633 43 1 0 -3.933020 1.785572 0.553235 44 1 0 -2.792894 3.927459 0.689904 45 1 0 -1.699989 -2.497808 2.315881 46 1 0 -4.806905 -0.012018 -2.827414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1781360 0.0679404 0.0598747 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4129.6241726053 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50683117 A.U. after 17 cycles Convg = 0.5410D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000676033 RMS 0.000149411 Step number 71 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.55D-01 RLast= 1.23D-01 DXMaxT set to 3.70D-01 Eigenvalues --- -0.05379 0.00246 0.00331 0.00451 0.00489 Eigenvalues --- 0.00686 0.00716 0.00934 0.01013 0.01181 Eigenvalues --- 0.01316 0.01478 0.01587 0.01948 0.02170 Eigenvalues --- 0.02320 0.02353 0.02477 0.02594 0.02780 Eigenvalues --- 0.02866 0.03058 0.03300 0.03647 0.04310 Eigenvalues --- 0.04455 0.04941 0.05125 0.05378 0.05403 Eigenvalues --- 0.05481 0.05618 0.05717 0.05872 0.05940 Eigenvalues --- 0.06299 0.06999 0.07631 0.07729 0.07970 Eigenvalues --- 0.08876 0.09831 0.12020 0.12653 0.13201 Eigenvalues --- 0.13722 0.14153 0.14565 0.15156 0.15237 Eigenvalues --- 0.15599 0.15691 0.15896 0.15959 0.16001 Eigenvalues --- 0.16054 0.16103 0.16248 0.16471 0.16699 Eigenvalues --- 0.16766 0.17158 0.17306 0.17728 0.18792 Eigenvalues --- 0.19846 0.20420 0.21041 0.21711 0.21965 Eigenvalues --- 0.22650 0.22912 0.23778 0.24579 0.24824 Eigenvalues --- 0.24912 0.25025 0.25349 0.25592 0.26308 Eigenvalues --- 0.27201 0.27622 0.27701 0.28839 0.31224 Eigenvalues --- 0.32055 0.33927 0.34085 0.34226 0.34261 Eigenvalues --- 0.34315 0.34425 0.35203 0.37983 0.39212 Eigenvalues --- 0.39827 0.40603 0.41666 0.42319 0.44152 Eigenvalues --- 0.45430 0.45617 0.49530 0.50996 0.51083 Eigenvalues --- 0.51484 0.51814 0.54356 0.54843 0.56601 Eigenvalues --- 0.57235 0.58262 0.59745 0.61367 0.62967 Eigenvalues --- 0.66196 0.67321 0.72171 0.75328 0.77456 Eigenvalues --- 0.79510 0.82324 0.90516 0.92269 0.95240 Eigenvalues --- 0.95474 0.97625 0.99164 1.00247 1.00546 Eigenvalues --- 1.02286 1.163661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.053786 Eigenvector: 1 R1 -0.00274 R2 0.02854 R3 -0.01945 R4 -0.00953 R5 -0.04478 R6 -0.01558 R7 0.01175 R8 -0.00011 R9 -0.01544 R10 0.00120 R11 -0.00277 R12 0.00811 R13 0.02197 R14 0.03008 R15 -0.01375 R16 -0.00132 R17 -0.00018 R18 -0.00750 R19 0.00230 R20 -0.01145 R21 0.00062 R22 -0.00417 R23 0.01471 R24 -0.00061 R25 0.02024 R26 -0.00566 R27 0.00195 R28 -0.00655 R29 0.00965 R30 -0.00085 R31 -0.00804 R32 -0.00254 R33 -0.00198 R34 0.00123 R35 0.00183 R36 -0.00276 R37 -0.00035 R38 0.00633 R39 0.00105 R40 -0.00827 R41 0.00201 R42 -0.00085 R43 0.00997 R44 0.00045 R45 0.00167 R46 -0.00321 R47 0.00044 R48 -0.00245 A1 -0.04701 A2 0.03955 A3 0.00525 A4 -0.01556 A5 -0.01608 A6 0.02592 A7 0.03681 A8 -0.00034 A9 -0.02431 A10 0.00073 A11 -0.02086 A12 0.01522 A13 0.00996 A14 0.00481 A15 0.01074 A16 0.01715 A17 -0.02867 A18 -0.00842 A19 0.09582 A20 -0.02448 A21 0.01716 A22 0.01574 A23 0.00368 A24 0.02030 A25 -0.00636 A26 0.00527 A27 0.00797 A28 0.00958 A29 -0.00159 A30 -0.00445 A31 -0.00233 A32 -0.00505 A33 -0.00920 A34 0.01967 A35 0.00897 A36 -0.00198 A37 -0.00587 A38 -0.00111 A39 -0.00941 A40 -0.00304 A41 0.01333 A42 0.00602 A43 0.02375 A44 -0.00384 A45 -0.00309 A46 -0.01949 A47 -0.01572 A48 0.01889 A49 -0.00191 A50 -0.00800 A51 0.00439 A52 0.03501 A53 -0.02330 A54 -0.00675 A55 0.01018 A56 -0.00008 A57 0.00470 A58 0.00846 A59 -0.00746 A60 -0.01737 A61 0.00086 A62 0.01777 A63 0.00592 A64 -0.00416 A65 -0.00819 A66 -0.01232 A67 -0.01047 A68 0.00272 A69 0.00793 A70 0.00188 A71 0.00023 A72 -0.00211 A73 -0.00035 A74 0.00411 A75 -0.00336 A76 -0.00514 A77 -0.00653 A78 0.01193 A79 0.00187 A80 -0.00930 A81 0.00711 D1 -0.23973 D2 -0.22126 D3 -0.28742 D4 0.14134 D5 0.16110 D6 0.17205 D7 -0.18943 D8 -0.14772 D9 -0.13129 D10 0.29377 D11 0.30504 D12 0.30756 D13 0.09968 D14 0.09006 D15 0.08457 D16 0.11469 D17 0.15391 D18 0.13725 D19 -0.01871 D20 -0.04211 D21 -0.04080 D22 -0.04428 D23 -0.03070 D24 -0.04847 D25 -0.02072 D26 -0.03840 D27 -0.00844 D28 0.06675 D29 0.07538 D30 0.07388 D31 -0.07360 D32 -0.05596 D33 -0.07525 D34 -0.01633 D35 -0.02142 D36 -0.02189 D37 0.06522 D38 0.05267 D39 0.07132 D40 -0.02044 D41 -0.05673 D42 -0.04692 D43 0.03684 D44 0.03736 D45 0.03768 D46 -0.01673 D47 -0.01621 D48 -0.01590 D49 -0.01747 D50 -0.02957 D51 0.02790 D52 0.01580 D53 0.03422 D54 0.05063 D55 -0.00849 D56 0.00791 D57 -0.05410 D58 -0.04043 D59 -0.02562 D60 -0.01195 D61 0.04223 D62 0.01840 D63 0.01784 D64 -0.00599 D65 0.00744 D66 0.00891 D67 -0.02737 D68 -0.00233 D69 0.01281 D70 -0.05025 D71 -0.00254 D72 -0.02029 D73 0.13041 D74 0.14135 D75 0.13999 D76 0.12284 D77 0.13378 D78 0.13241 D79 0.13744 D80 0.14838 D81 0.14702 D82 -0.01436 D83 -0.02485 D84 -0.00671 D85 0.00145 D86 -0.00904 D87 0.00910 D88 -0.01812 D89 -0.02861 D90 -0.01047 D91 0.01947 D92 0.03797 D93 0.01739 D94 0.00661 D95 0.02512 D96 0.00453 D97 0.01662 D98 0.03512 D99 0.01454 D100 -0.02359 D101 -0.02938 D102 -0.01185 D103 -0.00628 D104 -0.01207 D105 0.00546 D106 -0.01687 D107 -0.02266 D108 -0.00514 D109 -0.01829 D110 0.03743 D111 -0.02910 D112 0.02662 D113 0.06120 D114 -0.00742 D115 0.05965 D116 -0.00897 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.07518 -0.33188 0.05988 0.19682 Cosine: 0.998 > 0.500 Length: 1.148 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01310583 RMS(Int)= 0.00003446 Iteration 2 RMS(Cart)= 0.00005607 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01141 -0.00002 0.00001 0.00052 0.00053 3.01193 R2 3.07542 0.00048 -0.00002 -0.00002 -0.00004 3.07538 R3 2.98896 -0.00002 0.00005 0.00028 0.00033 2.98929 R4 2.82984 -0.00033 -0.00008 -0.00026 -0.00035 2.82949 R5 3.16909 -0.00006 -0.00039 -0.00049 -0.00088 3.16821 R6 3.02998 -0.00047 -0.00025 -0.00092 -0.00117 3.02881 R7 2.99783 0.00033 0.00032 0.00094 0.00126 2.99909 R8 2.78268 0.00017 0.00003 0.00003 0.00006 2.78274 R9 3.14013 -0.00059 -0.00012 -0.00024 -0.00036 3.13977 R10 2.99706 -0.00008 -0.00009 0.00010 0.00001 2.99707 R11 3.00027 0.00009 0.00002 0.00024 0.00026 3.00053 R12 2.80922 -0.00005 -0.00001 0.00009 0.00008 2.80931 R13 2.74101 0.00033 0.00029 -0.00025 0.00004 2.74105 R14 1.87189 0.00004 0.00004 -0.00002 0.00001 1.87191 R15 1.87123 -0.00002 -0.00009 -0.00051 -0.00060 1.87062 R16 1.85945 -0.00048 -0.00008 0.00005 -0.00003 1.85942 R17 1.83819 0.00006 -0.00001 0.00007 0.00006 1.83825 R18 2.64976 -0.00007 -0.00006 0.00007 0.00001 2.64977 R19 1.83380 0.00000 -0.00001 -0.00006 -0.00007 1.83374 R20 2.67126 -0.00003 -0.00007 -0.00012 -0.00019 2.67107 R21 1.83284 -0.00004 -0.00001 -0.00002 -0.00002 1.83282 R22 2.68367 -0.00016 -0.00014 0.00013 -0.00001 2.68366 R23 2.73078 0.00001 0.00001 -0.00027 -0.00026 2.73052 R24 2.30001 0.00002 0.00001 0.00001 0.00002 2.30003 R25 2.74049 0.00001 -0.00001 0.00014 0.00013 2.74062 R26 2.59656 0.00020 0.00001 0.00028 0.00029 2.59684 R27 2.63867 0.00001 -0.00001 0.00005 0.00005 2.63871 R28 2.59037 0.00010 0.00001 0.00000 0.00001 2.59038 R29 2.61076 -0.00010 -0.00002 -0.00002 -0.00004 2.61072 R30 1.91685 0.00006 0.00001 -0.00005 -0.00004 1.91680 R31 2.70664 -0.00008 -0.00007 0.00014 0.00008 2.70672 R32 2.43206 -0.00012 -0.00003 -0.00006 -0.00009 2.43197 R33 2.61545 -0.00012 -0.00004 0.00007 0.00003 2.61548 R34 2.46603 -0.00009 -0.00003 -0.00004 -0.00007 2.46596 R35 2.88891 -0.00025 -0.00005 -0.00044 -0.00049 2.88842 R36 2.06645 -0.00002 -0.00002 0.00004 0.00002 2.06646 R37 2.06465 -0.00008 -0.00004 -0.00011 -0.00015 2.06451 R38 2.91742 0.00001 -0.00001 -0.00003 -0.00004 2.91738 R39 2.07206 -0.00003 0.00001 -0.00010 -0.00009 2.07196 R40 2.92360 -0.00010 0.00001 -0.00010 -0.00009 2.92351 R41 2.06917 0.00004 -0.00001 0.00019 0.00018 2.06935 R42 2.90068 -0.00014 -0.00001 0.00023 0.00021 2.90090 R43 2.08020 0.00001 0.00003 -0.00019 -0.00016 2.08004 R44 2.07765 0.00003 0.00002 0.00003 0.00005 2.07770 R45 2.61350 0.00014 0.00008 0.00001 0.00009 2.61359 R46 2.76999 0.00004 -0.00000 0.00005 0.00004 2.77003 R47 2.06012 -0.00003 0.00001 0.00013 0.00014 2.06026 R48 2.04573 0.00003 -0.00001 0.00001 0.00000 2.04574 A1 1.83084 -0.00002 -0.00016 -0.00022 -0.00038 1.83046 A2 1.79515 -0.00011 -0.00001 -0.00043 -0.00044 1.79471 A3 1.98150 0.00005 0.00009 0.00025 0.00034 1.98184 A4 1.84537 0.00013 -0.00013 -0.00020 -0.00032 1.84505 A5 1.91968 -0.00028 0.00011 0.00033 0.00044 1.92012 A6 2.07105 0.00022 0.00006 0.00016 0.00022 2.07127 A7 1.73723 0.00040 -0.00012 0.00097 0.00085 1.73808 A8 1.80197 -0.00025 -0.00005 -0.00023 -0.00027 1.80170 A9 1.96675 0.00006 0.00034 0.00001 0.00035 1.96710 A10 1.77817 -0.00017 0.00012 -0.00139 -0.00127 1.77690 A11 2.02369 -0.00007 0.00009 0.00057 0.00066 2.02434 A12 2.10680 0.00006 -0.00037 0.00011 -0.00026 2.10653 A13 1.81192 0.00005 0.00015 -0.00013 0.00002 1.81195 A14 1.81695 -0.00020 -0.00023 -0.00070 -0.00094 1.81601 A15 1.88774 0.00027 0.00014 0.00060 0.00073 1.88848 A16 1.76971 0.00003 0.00017 0.00081 0.00098 1.77069 A17 2.09417 -0.00029 -0.00037 -0.00044 -0.00081 2.09336 A18 2.05163 0.00013 0.00014 -0.00021 -0.00007 2.05156 A19 2.17116 -0.00052 0.00011 -0.00343 -0.00332 2.16784 A20 1.99465 0.00068 -0.00030 -0.00060 -0.00091 1.99374 A21 2.08817 -0.00027 0.00019 -0.00054 -0.00036 2.08781 A22 1.91093 -0.00013 -0.00017 -0.00086 -0.00103 1.90990 A23 1.94669 -0.00028 -0.00013 -0.00216 -0.00230 1.94440 A24 1.92793 0.00007 0.00006 0.00019 0.00025 1.92817 A25 1.94670 0.00009 -0.00001 -0.00063 -0.00065 1.94605 A26 1.88539 -0.00005 -0.00001 0.00012 0.00010 1.88549 A27 1.89514 -0.00010 -0.00011 0.00018 0.00007 1.89521 A28 1.91942 -0.00004 0.00003 0.00007 0.00010 1.91953 A29 2.25193 0.00030 0.00008 0.00016 0.00024 2.25217 A30 2.18583 -0.00027 -0.00001 -0.00015 -0.00016 2.18567 A31 1.82702 -0.00002 0.00003 -0.00007 -0.00005 1.82697 A32 2.01057 0.00001 -0.00000 0.00027 0.00026 2.01083 A33 2.12307 0.00010 0.00022 -0.00025 -0.00004 2.12303 A34 2.12604 -0.00010 -0.00002 0.00020 0.00017 2.12621 A35 2.12382 -0.00006 -0.00003 0.00006 0.00003 2.12385 A36 1.83594 0.00005 -0.00001 0.00009 0.00008 1.83602 A37 1.94955 -0.00020 0.00001 -0.00119 -0.00118 1.94837 A38 1.91500 0.00009 0.00019 0.00029 0.00048 1.91548 A39 1.81419 0.00009 -0.00022 0.00015 -0.00007 1.81412 A40 1.92265 -0.00013 -0.00011 0.00013 0.00001 1.92266 A41 1.95221 0.00018 0.00016 0.00022 0.00038 1.95259 A42 1.90727 -0.00001 -0.00002 0.00043 0.00041 1.90768 A43 1.89874 0.00013 -0.00004 -0.00014 -0.00018 1.89856 A44 1.83070 0.00003 0.00004 0.00014 0.00017 1.83087 A45 1.94632 -0.00005 0.00013 -0.00030 -0.00016 1.94616 A46 1.99977 -0.00015 -0.00018 0.00049 0.00031 2.00008 A47 1.88467 -0.00003 -0.00009 0.00030 0.00021 1.88489 A48 1.90446 0.00006 0.00014 -0.00051 -0.00036 1.90410 A49 1.91674 -0.00016 -0.00018 -0.00015 -0.00033 1.91641 A50 1.85449 0.00003 0.00004 0.00011 0.00015 1.85464 A51 1.87701 0.00013 0.00023 -0.00020 0.00003 1.87704 A52 1.96970 0.00018 0.00013 -0.00011 0.00002 1.96972 A53 1.90787 -0.00009 -0.00013 0.00010 -0.00003 1.90783 A54 1.93523 -0.00009 -0.00008 0.00024 0.00016 1.93539 A55 2.00041 0.00003 -0.00001 -0.00012 -0.00013 2.00028 A56 1.96750 -0.00002 0.00010 0.00013 0.00023 1.96773 A57 1.94773 0.00001 0.00004 -0.00006 -0.00002 1.94771 A58 1.75731 0.00001 0.00008 0.00014 0.00021 1.75752 A59 1.88691 -0.00007 -0.00015 -0.00003 -0.00018 1.88672 A60 1.89227 0.00003 -0.00007 -0.00004 -0.00011 1.89216 A61 1.95191 -0.00011 -0.00006 -0.00001 -0.00007 1.95184 A62 1.87615 0.00007 0.00019 -0.00023 -0.00004 1.87611 A63 1.94932 0.00001 -0.00001 0.00008 0.00006 1.94938 A64 1.75999 0.00002 0.00006 -0.00022 -0.00016 1.75983 A65 1.96278 0.00004 -0.00003 0.00020 0.00016 1.96295 A66 1.95384 -0.00002 -0.00013 0.00014 0.00001 1.95385 A67 2.26938 0.00030 0.00013 0.00010 0.00024 2.26962 A68 1.87063 -0.00011 -0.00006 0.00002 -0.00004 1.87059 A69 2.14304 -0.00019 -0.00007 -0.00013 -0.00020 2.14284 A70 2.10960 -0.00002 -0.00000 -0.00015 -0.00015 2.10944 A71 2.18863 0.00003 -0.00000 0.00012 0.00012 2.18875 A72 1.98496 -0.00001 0.00000 0.00003 0.00003 1.98499 A73 1.91508 0.00004 0.00003 -0.00005 -0.00002 1.91506 A74 2.27206 -0.00012 -0.00006 0.00009 0.00003 2.27209 A75 2.09602 0.00008 0.00003 -0.00004 -0.00001 2.09601 A76 2.20710 0.00016 0.00007 -0.00022 -0.00015 2.20695 A77 1.98383 -0.00009 -0.00007 0.00011 0.00004 1.98387 A78 2.09218 -0.00008 0.00000 0.00011 0.00011 2.09229 A79 1.97610 0.00004 0.00001 0.00002 0.00003 1.97613 A80 2.10382 0.00001 -0.00001 0.00012 0.00011 2.10393 A81 2.20306 -0.00005 0.00000 -0.00014 -0.00014 2.20292 D1 -1.85153 -0.00006 -0.00277 0.00254 -0.00023 -1.85176 D2 2.50489 -0.00015 -0.00258 0.00299 0.00042 2.50531 D3 0.24482 -0.00038 -0.00269 0.00295 0.00025 0.24507 D4 -3.12161 -0.00002 -0.00106 -0.00237 -0.00342 -3.12504 D5 -1.23128 -0.00009 -0.00118 -0.00300 -0.00418 -1.23546 D6 1.02459 0.00009 -0.00112 -0.00272 -0.00384 1.02075 D7 2.69947 0.00015 0.00148 0.00718 0.00866 2.70813 D8 0.78358 0.00016 0.00170 0.00765 0.00936 0.79294 D9 -1.38007 0.00028 0.00162 0.00727 0.00889 -1.37119 D10 -2.60717 -0.00027 0.00047 -0.00852 -0.00805 -2.61521 D11 -0.77953 -0.00039 0.00055 -0.00976 -0.00921 -0.78874 D12 1.52151 -0.00046 0.00028 -0.00980 -0.00952 1.51199 D13 -2.05426 -0.00008 -0.00404 0.00838 0.00434 -2.04992 D14 2.38187 0.00011 -0.00399 0.00869 0.00470 2.38656 D15 0.05951 0.00023 -0.00367 0.00932 0.00566 0.06517 D16 0.80881 -0.00012 0.00223 0.00880 0.01102 0.81983 D17 2.60495 0.00020 0.00212 0.00937 0.01149 2.61643 D18 -1.40634 -0.00002 0.00207 0.00892 0.01099 -1.39535 D19 -1.33267 0.00009 0.00110 -0.00280 -0.00169 -1.33436 D20 3.10466 0.00011 0.00095 -0.00340 -0.00246 3.10221 D21 0.90985 -0.00007 0.00084 -0.00307 -0.00223 0.90762 D22 0.82854 0.00024 0.00119 0.00187 0.00307 0.83161 D23 2.70986 0.00005 0.00104 0.00135 0.00239 2.71225 D24 -1.28030 0.00003 0.00112 0.00148 0.00259 -1.27771 D25 -1.72067 -0.00032 -0.00232 -0.01253 -0.01485 -1.73552 D26 2.68512 -0.00032 -0.00247 -0.01245 -0.01492 2.67019 D27 0.36626 -0.00005 -0.00223 -0.01242 -0.01465 0.35160 D28 1.37026 -0.00030 -0.00033 0.00162 0.00129 1.37155 D29 -0.76705 -0.00006 -0.00032 0.00206 0.00174 -0.76531 D30 -2.80506 -0.00014 -0.00027 0.00135 0.00108 -2.80398 D31 1.40219 -0.00001 0.00066 0.00410 0.00475 1.40695 D32 -2.88437 0.00001 0.00082 0.00428 0.00510 -2.87927 D33 -0.74993 0.00005 0.00084 0.00428 0.00512 -0.74482 D34 -1.25555 0.00000 0.00094 -0.00129 -0.00035 -1.25590 D35 3.11126 -0.00000 0.00080 -0.00090 -0.00011 3.11116 D36 0.96159 -0.00003 0.00084 -0.00097 -0.00013 0.96146 D37 -2.52552 0.00006 0.00010 0.00091 0.00101 -2.52451 D38 -0.37822 -0.00003 -0.00012 0.00150 0.00138 -0.37684 D39 1.68086 0.00003 0.00015 0.00082 0.00096 1.68182 D40 2.06152 0.00023 0.00041 -0.00173 -0.00132 2.06021 D41 -0.07396 0.00009 0.00033 -0.00158 -0.00125 -0.07520 D42 -2.14718 0.00011 0.00029 -0.00181 -0.00152 -2.14870 D43 0.55309 0.00001 -0.00026 -0.00371 -0.00396 0.54912 D44 -1.48909 -0.00003 -0.00017 -0.00408 -0.00425 -1.49334 D45 2.66811 0.00002 -0.00017 -0.00397 -0.00414 2.66397 D46 -2.82568 0.00007 0.00033 -0.00411 -0.00378 -2.82946 D47 1.41533 0.00003 0.00042 -0.00448 -0.00407 1.41126 D48 -0.71066 0.00007 0.00041 -0.00438 -0.00396 -0.71462 D49 -0.21400 0.00002 0.00056 -0.00092 -0.00036 -0.21435 D50 2.94501 -0.00004 0.00031 -0.00046 -0.00015 2.94486 D51 3.12730 0.00001 0.00008 -0.00056 -0.00049 3.12681 D52 0.00312 -0.00005 -0.00018 -0.00011 -0.00028 0.00284 D53 -2.95344 -0.00006 -0.00031 0.00002 -0.00028 -2.95373 D54 0.20863 -0.00007 -0.00034 -0.00007 -0.00041 0.20822 D55 -0.00168 0.00003 0.00017 -0.00027 -0.00010 -0.00178 D56 -3.12279 0.00002 0.00014 -0.00036 -0.00023 -3.12301 D57 -3.09720 -0.00007 -0.00058 0.00094 0.00036 -3.09684 D58 0.02460 -0.00001 -0.00030 0.00043 0.00013 0.02473 D59 -0.18299 -0.00000 0.00032 0.00198 0.00230 -0.18069 D60 2.93881 0.00006 0.00061 0.00146 0.00207 2.94088 D61 -0.04742 0.00001 0.00032 -0.00076 -0.00044 -0.04786 D62 3.10706 0.00003 0.00020 -0.00069 -0.00048 3.10658 D63 -2.96121 -0.00008 -0.00061 -0.00174 -0.00235 -2.96356 D64 0.19327 -0.00007 -0.00073 -0.00166 -0.00240 0.19087 D65 3.13859 0.00005 0.00020 0.00127 0.00147 3.14006 D66 -0.00209 -0.00002 -0.00000 0.00135 0.00135 -0.00075 D67 0.03655 -0.00000 -0.00018 -0.00020 -0.00038 0.03617 D68 -3.11866 -0.00002 -0.00005 -0.00028 -0.00033 -3.11899 D69 0.00253 -0.00002 -0.00003 -0.00058 -0.00061 0.00193 D70 -3.13135 -0.00002 -0.00030 -0.00051 -0.00082 -3.13217 D71 -0.00050 -0.00000 -0.00009 0.00052 0.00044 -0.00007 D72 3.11922 0.00001 -0.00005 0.00063 0.00057 3.11980 D73 0.79967 0.00010 -0.00030 0.00338 0.00307 0.80275 D74 2.86521 0.00015 -0.00029 0.00334 0.00306 2.86827 D75 -1.25573 0.00008 -0.00040 0.00365 0.00325 -1.25248 D76 2.93260 -0.00002 -0.00013 0.00302 0.00289 2.93549 D77 -1.28505 0.00003 -0.00012 0.00299 0.00287 -1.28218 D78 0.87720 -0.00004 -0.00023 0.00329 0.00306 0.88026 D79 -1.22569 -0.00000 -0.00013 0.00381 0.00368 -1.22201 D80 0.83985 0.00004 -0.00012 0.00378 0.00366 0.84351 D81 3.00209 -0.00002 -0.00023 0.00409 0.00386 3.00595 D82 2.78980 -0.00001 0.00003 -0.00065 -0.00062 2.78917 D83 0.67337 -0.00001 -0.00014 -0.00084 -0.00098 0.67239 D84 -1.30898 -0.00003 -0.00004 -0.00084 -0.00089 -1.30986 D85 -1.41265 0.00009 -0.00009 -0.00046 -0.00056 -1.41321 D86 2.75410 0.00009 -0.00026 -0.00065 -0.00091 2.75319 D87 0.77176 0.00007 -0.00017 -0.00065 -0.00082 0.77094 D88 0.70250 0.00000 -0.00022 -0.00013 -0.00035 0.70216 D89 -1.41393 -0.00000 -0.00039 -0.00031 -0.00070 -1.41463 D90 2.88691 -0.00002 -0.00030 -0.00031 -0.00061 2.88630 D91 -1.49857 -0.00013 -0.00064 0.00131 0.00067 -1.49790 D92 0.49083 -0.00009 -0.00041 0.00093 0.00052 0.49134 D93 2.57477 -0.00008 -0.00054 0.00105 0.00051 2.57528 D94 2.68306 -0.00006 -0.00052 0.00148 0.00096 2.68402 D95 -1.61073 -0.00001 -0.00029 0.00110 0.00081 -1.60992 D96 0.47322 -0.00001 -0.00043 0.00123 0.00080 0.47401 D97 0.53597 0.00000 -0.00038 0.00126 0.00087 0.53684 D98 2.52537 0.00004 -0.00016 0.00087 0.00072 2.52608 D99 -1.67388 0.00005 -0.00029 0.00100 0.00071 -1.67317 D100 -0.78061 -0.00005 0.00028 -0.00024 0.00004 -0.78058 D101 -2.82653 0.00004 0.00025 -0.00005 0.00020 -2.82633 D102 1.36628 -0.00000 0.00031 -0.00021 0.00010 1.36638 D103 1.35897 -0.00001 0.00037 -0.00024 0.00013 1.35910 D104 -0.68694 0.00008 0.00034 -0.00005 0.00029 -0.68665 D105 -2.77731 0.00004 0.00040 -0.00021 0.00019 -2.77712 D106 -2.94594 -0.00007 0.00021 -0.00023 -0.00002 -2.94596 D107 1.29133 0.00002 0.00018 -0.00003 0.00014 1.29147 D108 -0.79905 -0.00003 0.00024 -0.00020 0.00004 -0.79901 D109 -0.00362 0.00004 0.00014 0.00043 0.00056 -0.00305 D110 3.13117 0.00004 0.00038 0.00037 0.00075 3.13192 D111 -3.12934 -0.00001 -0.00010 0.00084 0.00074 -3.12860 D112 0.00545 -0.00001 0.00014 0.00078 0.00093 0.00637 D113 -0.02477 -0.00005 0.00010 -0.00159 -0.00149 -0.02626 D114 3.12521 -0.00004 -0.00019 -0.00153 -0.00172 3.12349 D115 3.11587 0.00002 0.00031 -0.00168 -0.00137 3.11450 D116 -0.01734 0.00002 0.00002 -0.00161 -0.00160 -0.01894 Item Value Threshold Converged? Maximum Force 0.000676 0.002500 YES RMS Force 0.000149 0.001667 YES Maximum Displacement 0.057117 0.010000 NO RMS Displacement 0.013122 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.890624 0.000000 3 P 2.762014 5.282359 0.000000 4 O 1.593847 1.676543 4.089779 0.000000 5 O 1.627422 3.785929 1.661493 2.553592 0.000000 6 O 3.987486 1.602778 6.552025 2.504904 4.986942 7 O 1.581866 4.009970 3.254422 2.482402 2.558362 8 O 3.142126 1.587048 5.603508 2.558784 4.401970 9 O 3.292109 5.406397 1.585981 4.624931 2.556272 10 O 4.063729 6.229705 1.587811 5.101311 2.561758 11 O 8.595809 6.881708 10.530825 7.086806 8.928202 12 O 7.311348 5.599086 8.867745 5.873540 7.284749 13 O 5.001319 3.706052 7.065688 3.527766 5.458399 14 O 1.497302 3.152785 3.163732 2.586378 2.560944 15 O 3.638452 1.472562 5.440267 2.623967 3.972196 16 O 3.069493 5.920130 1.486620 4.513684 2.552191 17 O 8.853320 8.498089 11.087168 8.015496 9.939124 18 N 6.624656 5.714419 8.691358 5.333661 7.217854 19 N 5.440808 4.490684 7.946663 4.249106 6.530492 20 N 6.957970 6.461388 9.410101 6.114981 8.220711 21 N 8.272930 7.679865 10.296158 7.171072 8.969862 22 C 5.170917 2.640289 7.530121 3.605407 5.895261 23 C 6.321646 5.099087 8.280544 4.904248 6.717926 24 C 5.298435 3.324349 7.341835 3.737705 5.682697 25 C 7.293535 5.509467 9.359770 5.757050 7.733504 26 C 6.827750 4.798001 8.755022 5.278683 7.108366 27 C 6.324441 5.489091 8.615856 5.118107 7.195840 28 C 7.771799 7.299613 10.078341 6.855585 8.859996 29 C 7.415773 6.798498 9.635153 6.341912 8.312075 30 C 5.872775 5.181061 8.430205 4.927079 7.159061 31 C 7.831422 7.101514 9.759235 6.631221 8.361338 32 H 2.127436 4.859127 2.777551 3.324784 2.608712 33 H 2.663536 2.155306 4.916916 2.626517 3.928069 34 H 4.525583 6.803209 2.144668 5.525132 3.067101 35 H 2.858385 4.809708 2.139002 4.183517 2.619891 36 H 9.039445 7.394728 11.066014 7.547878 9.478828 37 H 7.282931 5.506724 8.690023 5.900051 7.135777 38 H 4.633580 3.493952 7.181965 3.328079 5.702366 39 H 5.560525 2.784962 7.784185 4.082435 6.181543 40 H 5.946870 3.483267 8.432926 4.398255 6.812885 41 H 6.674858 5.727320 8.328317 5.362078 6.825919 42 H 4.894389 3.110509 6.653169 3.444976 5.013848 43 H 7.377347 5.414961 9.663373 5.821414 8.031119 44 H 7.416589 5.069409 9.417465 5.850453 7.765076 45 H 5.450998 4.750807 8.093219 4.623758 6.880594 46 H 8.447656 7.725180 10.192043 7.244674 8.802926 6 7 8 9 10 6 O 0.000000 7 O 4.659357 0.000000 8 O 2.475626 4.166875 0.000000 9 O 6.875862 4.178894 5.440464 0.000000 10 O 7.484318 4.573945 6.805939 2.456941 0.000000 11 O 5.654858 8.775300 8.119873 11.354526 10.860256 12 O 4.907629 7.866764 7.082364 9.564478 8.970834 13 O 2.763279 5.212298 5.007356 7.888981 7.617668 14 O 4.466023 2.649008 2.732058 2.953539 4.588320 15 O 2.608754 4.990389 2.659539 5.409110 6.082425 16 O 6.995170 2.808162 6.082133 2.660618 2.629527 17 O 7.253123 7.962345 8.745021 12.059545 12.082167 18 N 4.500954 6.327764 6.729688 9.697939 9.292393 19 N 3.206559 5.110909 4.996501 8.724254 8.924879 20 N 5.283610 6.238660 6.527554 10.199824 10.543257 21 N 6.413644 7.631349 8.466743 11.403435 10.960991 22 C 1.450502 5.879372 3.721511 7.885804 8.251962 23 C 3.999605 6.347454 6.347375 9.205608 8.737545 24 C 2.464737 5.893587 4.726538 7.930037 7.830169 25 C 4.256669 7.530156 6.723589 10.121090 9.806704 26 C 3.827477 7.371194 6.148550 9.368154 9.103889 27 C 4.199947 5.891669 6.214299 9.550881 9.430860 28 C 6.046367 6.988364 7.605683 11.015083 11.070304 29 C 5.512611 6.768072 7.400706 10.640401 10.467246 30 C 4.009998 5.348751 5.288296 9.143899 9.566941 31 C 5.887823 7.369752 8.090599 10.866338 10.292304 32 H 5.616725 0.990570 4.978001 3.838866 4.094575 33 H 3.315782 3.766678 0.989891 4.622401 6.204845 34 H 7.934107 4.741833 7.444042 3.293384 0.972761 35 H 6.295013 3.879940 4.632008 0.983960 3.304872 36 H 6.057356 9.084012 8.530871 11.929523 11.469952 37 H 5.044181 8.010350 7.012540 9.276238 8.708340 38 H 2.252064 4.535108 4.125270 7.887781 8.146990 39 H 2.090854 6.494687 3.791147 7.954334 8.442835 40 H 2.015212 6.483789 4.279266 8.811074 9.225464 41 H 4.834675 6.672747 7.082805 9.355595 8.599958 42 H 2.810011 5.674314 4.658558 7.207265 7.002441 43 H 3.972499 7.591811 6.428496 10.342019 10.264903 44 H 4.080367 8.084183 6.299306 9.882754 9.799639 45 H 3.741041 5.029392 4.562521 8.650782 9.341476 46 H 6.578433 8.039634 8.839584 11.346325 10.572801 11 12 13 14 15 11 O 0.000000 12 O 2.696785 0.000000 13 O 3.606554 3.085106 0.000000 14 O 9.636108 8.307762 6.103919 0.000000 15 O 7.015214 5.242208 4.177956 3.828554 0.000000 16 O 10.912500 9.549113 7.401768 3.564677 6.387542 17 O 7.126858 8.816632 6.457190 9.728174 9.711465 18 N 3.208837 4.303757 2.333697 7.792908 6.429451 19 N 5.038992 5.685284 2.864528 6.306993 5.643364 20 N 6.769301 7.921285 5.199130 7.663846 7.771489 21 N 4.552097 6.324175 4.566468 9.431146 8.558964 22 C 4.552239 3.759123 2.433205 5.733618 2.966814 23 C 2.480387 2.882057 1.420132 7.477985 5.520231 24 C 3.650244 2.453103 1.444931 6.177787 3.391895 25 C 1.402200 2.378835 2.351108 8.281751 5.743936 26 C 2.446824 1.413470 2.394416 7.715444 4.680075 27 C 4.273170 5.355377 2.861521 7.365040 6.469339 28 C 6.276379 7.768477 5.296016 8.658088 8.497923 29 C 4.955117 6.460629 4.189503 8.455768 7.833363 30 C 6.252559 7.048446 4.221951 6.555258 6.493785 31 C 3.485604 5.105795 3.658926 9.052231 7.804058 32 H 9.586883 8.599595 6.047317 3.004619 5.709668 33 H 8.905278 7.751569 5.626053 1.876282 3.055412 34 H 10.951077 9.158879 7.780421 5.234394 6.738627 35 H 11.106139 9.419187 7.606341 2.144759 4.939571 36 H 0.970371 3.649209 4.058770 10.085408 7.679859 37 H 3.609559 0.969886 3.617834 8.191231 4.902090 38 H 5.040127 5.201156 2.279201 5.486860 4.632987 39 H 5.124414 3.989191 3.371855 5.927878 2.655049 40 H 4.258487 4.126362 2.795491 6.478269 3.986919 41 H 2.619948 2.709571 2.088214 7.935181 5.986822 42 H 4.419056 2.555073 2.059374 5.781679 2.809825 43 H 2.076983 3.315927 2.702621 8.242271 5.822492 44 H 2.892665 2.086989 3.310716 8.140721 4.836817 45 H 6.972577 7.498493 4.641668 5.913870 6.147242 46 H 3.264215 4.923919 4.099023 9.727720 8.271529 16 17 18 19 20 16 O 0.000000 17 O 10.548391 0.000000 18 N 8.699030 4.605732 0.000000 19 N 7.840598 4.078336 2.488178 0.000000 20 N 8.981181 2.306846 4.096872 2.382742 0.000000 21 N 10.036124 3.064819 2.256029 3.570486 3.771653 22 C 8.095573 7.556874 4.229964 3.626040 5.844455 23 C 8.530259 6.013272 1.450275 3.178947 5.238524 24 C 7.924003 7.586664 3.526859 3.815591 6.181754 25 C 9.746675 6.657218 2.520004 3.906307 5.892421 26 C 9.359922 7.938916 3.689547 4.634645 6.863671 27 C 8.486071 3.604866 1.374189 1.370771 2.738249 28 C 9.639500 1.217125 3.609997 2.862445 1.432333 29 C 9.343264 2.386919 2.218964 2.417541 2.426979 30 C 8.144781 3.470841 3.657998 1.381534 1.286943 31 C 9.659624 4.274593 1.396347 3.545716 4.501168 32 H 1.968424 8.635646 7.111762 6.019954 7.024417 33 H 5.379136 9.252167 7.352730 5.623209 7.038285 34 H 2.691304 11.998716 9.279364 9.065231 10.607383 35 H 2.993914 11.623212 9.421598 8.240267 9.663182 36 H 11.339589 6.498772 3.085425 4.946226 6.385391 37 H 9.506585 9.649633 5.150044 6.308717 8.613602 38 H 7.216512 5.080930 2.798576 1.014328 3.279972 39 H 8.508654 8.598427 5.258833 4.689360 6.845442 40 H 8.884526 6.955493 4.006249 3.287217 5.312902 41 H 8.600593 6.632194 2.070750 4.115986 6.077777 42 H 7.386970 8.454742 4.323053 4.618517 7.000134 43 H 9.993612 6.152030 2.655495 3.438138 5.269955 44 H 10.094171 8.502668 4.541220 5.208641 7.356705 45 H 7.825144 4.363844 4.541654 2.075219 2.059809 46 H 10.154594 5.195697 2.158291 4.538614 5.580115 21 22 23 24 25 21 N 0.000000 22 C 6.280100 0.000000 23 C 3.630643 3.412738 0.000000 24 C 5.755261 1.528485 2.346690 0.000000 25 C 4.366711 3.213146 1.543809 2.375372 0.000000 26 C 5.766102 2.562546 2.370599 1.547053 1.535088 27 C 2.262861 4.267467 2.549949 4.024138 3.410250 28 C 2.585011 6.363507 4.964983 6.410534 5.650258 29 C 1.384052 5.600295 3.633637 5.366260 4.397779 30 C 4.075811 4.665743 4.531787 5.102179 5.185873 31 C 1.304932 5.572771 2.527735 4.808000 3.341112 32 H 8.328049 6.810845 7.140442 6.745321 8.381024 33 H 9.050007 4.592263 7.000501 5.443949 7.510036 34 H 10.828898 8.678926 8.797463 8.135932 9.961331 35 H 11.123768 7.386231 8.967456 7.604598 9.818546 36 H 3.969591 5.058199 2.810679 4.308569 1.936519 37 H 7.236634 3.900174 3.704525 2.714829 3.232556 38 H 4.347528 2.819505 3.026298 3.081743 3.753212 39 H 7.324449 1.093526 4.318553 2.164297 3.903944 40 H 5.841406 1.092489 3.426612 2.184976 2.975849 41 H 3.960146 4.240166 1.096435 2.924845 2.166355 42 H 6.578134 2.154626 3.082698 1.095052 3.285393 43 H 4.278585 2.981619 2.156582 2.692301 1.100710 44 H 6.506263 2.651051 3.349103 2.214119 2.197032 45 H 5.158939 4.640029 5.211234 5.332651 5.797299 46 H 2.131702 6.112750 2.803073 5.142964 3.490017 26 27 28 29 30 26 C 0.000000 27 C 4.486900 0.000000 28 C 6.849504 2.468707 0.000000 29 C 5.664214 1.383053 1.465838 0.000000 30 C 5.945307 2.324011 2.375787 2.709549 0.000000 31 C 4.697302 2.193305 3.577634 2.136654 4.444247 32 H 8.205108 6.722667 7.725536 7.526104 6.219036 33 H 6.919448 6.830405 8.139717 7.980757 5.840906 34 H 9.361793 9.460301 11.037927 10.416058 9.709166 35 H 9.084175 9.170820 10.568879 10.270871 8.583418 36 H 3.263533 4.039135 5.755437 4.477051 6.038531 37 H 1.952571 6.126684 8.565992 7.299066 7.657364 38 H 4.149109 2.089660 3.865921 3.331221 2.101270 39 H 2.921381 5.350525 7.413435 6.671451 5.654300 40 H 2.751712 3.897371 5.805245 5.120292 4.228612 41 H 2.765463 3.354143 5.664473 4.258048 5.445491 42 H 2.191034 4.872629 7.270364 6.223328 5.876834 43 H 2.153016 3.121175 5.142745 4.070520 4.578883 44 H 1.099470 5.190334 7.426096 6.337926 6.423003 45 H 6.337677 3.284093 3.369271 3.798261 1.090243 46 H 4.796580 3.221877 4.606293 3.194248 5.508733 31 32 33 34 35 31 C 0.000000 32 H 8.077655 0.000000 33 H 8.692343 4.449598 0.000000 34 H 10.177666 4.165644 6.877680 0.000000 35 H 10.639123 3.705006 3.758493 4.117956 0.000000 36 H 3.066900 9.904999 9.329016 11.528017 11.652397 37 H 6.027425 8.713642 7.645203 8.962135 9.154088 38 H 4.070084 5.485887 4.769622 8.357747 7.396926 39 H 6.575452 7.393434 4.662815 8.960487 7.438387 40 H 5.262885 7.449619 5.211782 9.620037 8.265448 41 H 2.706111 7.367154 7.658716 8.574018 9.230488 42 H 5.574951 6.443886 5.247035 7.344305 6.962567 43 H 3.522842 8.500694 7.281641 10.468885 9.942109 44 H 5.521593 8.950247 7.138554 10.135500 9.536701 45 H 5.457193 5.916229 5.080094 9.567730 8.006952 46 H 1.082556 8.698409 9.434769 10.411316 11.191486 36 37 38 39 40 36 H 0.000000 37 H 4.570841 0.000000 38 H 5.139667 5.707966 0.000000 39 H 5.719090 3.887762 3.870751 0.000000 40 H 4.598730 4.433189 2.721259 1.783010 0.000000 41 H 3.048031 3.542560 3.956681 5.045822 4.401707 42 H 5.171297 2.481712 3.784335 2.431432 3.074295 43 H 2.225436 4.060393 3.391991 3.715513 2.388843 44 H 3.654063 2.312229 4.720336 2.673353 2.682384 45 H 6.845754 8.002160 2.364626 5.519448 4.275321 46 H 2.882385 5.865159 4.950607 7.045149 5.876098 41 42 43 44 45 41 H 0.000000 42 H 3.365299 0.000000 43 H 3.050193 3.751924 0.000000 44 H 3.826476 2.801814 2.430254 0.000000 45 H 6.153099 6.019176 5.151115 6.723464 0.000000 46 H 2.588570 5.818598 3.922069 5.649437 6.503043 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.009715 -0.701468 0.271961 2 15 0 1.310027 1.103821 1.757795 3 15 0 5.249339 -0.568105 -1.338945 4 8 0 1.638240 0.087102 0.465759 5 8 0 3.779386 0.086932 -0.925760 6 8 0 -0.277430 0.906002 1.856498 7 8 0 2.539116 -2.076214 -0.353267 8 8 0 1.819257 0.274229 3.011264 9 8 0 6.215212 -0.097125 -0.172496 10 8 0 5.748398 0.335234 -2.545619 11 8 0 -4.729558 2.786382 -1.079512 12 8 0 -2.342120 4.015187 -1.330171 13 8 0 -1.567976 1.125312 -0.577040 14 8 0 3.864372 -0.726343 1.501130 15 8 0 1.775502 2.482032 1.529090 16 8 0 5.054338 -2.018450 -1.600702 17 8 0 -5.111822 -4.223726 0.147012 18 7 0 -3.430279 -0.145972 -1.178545 19 7 0 -2.378077 -1.264081 0.779446 20 7 0 -3.323679 -3.379428 1.334970 21 7 0 -4.977502 -1.726195 -1.624262 22 6 0 -1.156046 2.039615 1.639906 23 6 0 -2.843359 1.180072 -1.199274 24 6 0 -1.321403 2.348196 0.152055 25 6 0 -3.628961 2.243014 -0.401571 26 6 0 -2.524433 3.276270 -0.139095 27 6 0 -3.277643 -1.145616 -0.248056 28 6 0 -4.306524 -3.323107 0.294576 29 6 0 -4.226616 -2.112144 -0.527534 30 6 0 -2.463724 -2.437073 1.504286 31 6 0 -4.488539 -0.571124 -1.984223 32 1 0 3.282860 -2.473549 -0.873075 33 1 0 2.719377 -0.105514 2.851683 34 1 0 5.578178 -0.090239 -3.403675 35 1 0 5.800464 -0.260144 0.704765 36 1 0 -5.468985 2.163058 -0.999922 37 1 0 -1.665651 4.692314 -1.173428 38 1 0 -1.585028 -0.637799 0.867226 39 1 0 -0.765478 2.915505 2.165334 40 1 0 -2.098779 1.733522 2.099356 41 1 0 -2.766963 1.500389 -2.245089 42 1 0 -0.392244 2.780804 -0.233502 43 1 0 -3.925100 1.798556 0.560886 44 1 0 -2.766603 3.929603 0.711401 45 1 0 -1.715044 -2.520162 2.292450 46 1 0 -4.816295 0.028627 -2.823748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1786377 0.0677725 0.0598091 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4129.3572994212 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50685935 A.U. after 11 cycles Convg = 0.8499D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000686579 RMS 0.000136744 Step number 72 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.84D+00 RLast= 4.51D-02 DXMaxT set to 3.70D-01 Eigenvalues --- -0.06005 0.00231 0.00302 0.00402 0.00487 Eigenvalues --- 0.00505 0.00689 0.00816 0.01016 0.01176 Eigenvalues --- 0.01309 0.01342 0.01527 0.01941 0.02161 Eigenvalues --- 0.02304 0.02345 0.02463 0.02583 0.02781 Eigenvalues --- 0.02866 0.03064 0.03320 0.03647 0.04299 Eigenvalues --- 0.04436 0.04931 0.04986 0.05365 0.05465 Eigenvalues --- 0.05496 0.05600 0.05620 0.05866 0.05919 Eigenvalues --- 0.06106 0.06784 0.07473 0.07653 0.07936 Eigenvalues --- 0.08569 0.09815 0.12014 0.12626 0.13209 Eigenvalues --- 0.13632 0.14008 0.14628 0.14748 0.15237 Eigenvalues --- 0.15376 0.15724 0.15930 0.15968 0.16026 Eigenvalues --- 0.16056 0.16110 0.16158 0.16255 0.16592 Eigenvalues --- 0.17058 0.17158 0.17316 0.17715 0.18341 Eigenvalues --- 0.19748 0.20414 0.20903 0.21686 0.21916 Eigenvalues --- 0.22737 0.23045 0.23772 0.24223 0.24833 Eigenvalues --- 0.24920 0.25025 0.25336 0.25612 0.26370 Eigenvalues --- 0.27156 0.27588 0.27698 0.28723 0.30014 Eigenvalues --- 0.32054 0.33931 0.34080 0.34200 0.34265 Eigenvalues --- 0.34315 0.34448 0.35400 0.37938 0.39011 Eigenvalues --- 0.39975 0.40559 0.41660 0.42311 0.44156 Eigenvalues --- 0.45550 0.45631 0.49327 0.50907 0.51099 Eigenvalues --- 0.51305 0.51509 0.54415 0.54738 0.56077 Eigenvalues --- 0.56749 0.57636 0.58592 0.61338 0.63080 Eigenvalues --- 0.66347 0.67377 0.71813 0.75833 0.77188 Eigenvalues --- 0.79451 0.81497 0.91230 0.92260 0.95355 Eigenvalues --- 0.95477 0.98020 0.99264 1.00225 1.01245 Eigenvalues --- 1.02137 1.173061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.060051 Eigenvector: 1 R1 0.00191 R2 -0.03409 R3 0.02110 R4 0.01318 R5 0.04867 R6 0.02416 R7 -0.01991 R8 -0.00153 R9 0.02599 R10 -0.00102 R11 0.00170 R12 -0.00874 R13 -0.02831 R14 -0.03306 R15 0.01471 R16 0.00656 R17 -0.00059 R18 0.00899 R19 -0.00231 R20 0.01264 R21 -0.00007 R22 0.00754 R23 -0.01480 R24 0.00040 R25 -0.02004 R26 0.00320 R27 -0.00194 R28 0.00541 R29 -0.00873 R30 -0.00015 R31 0.00869 R32 0.00419 R33 0.00329 R34 -0.00023 R35 0.00420 R36 0.00320 R37 0.00213 R38 -0.00694 R39 -0.00055 R40 0.01019 R41 -0.00336 R42 0.00374 R43 -0.01034 R44 -0.00124 R45 -0.00394 R46 0.00256 R47 -0.00041 R48 0.00201 A1 0.04559 A2 -0.03964 A3 -0.00721 A4 0.01926 A5 0.02332 A6 -0.03300 A7 -0.05404 A8 0.00551 A9 0.02378 A10 0.00643 A11 0.02333 A12 -0.01488 A13 -0.01260 A14 -0.00029 A15 -0.01670 A16 -0.01731 A17 0.03899 A18 0.00239 A19 -0.07875 A20 0.01941 A21 -0.01185 A22 -0.01110 A23 0.01353 A24 -0.02509 A25 0.00388 A26 -0.00438 A27 -0.00524 A28 -0.00808 A29 -0.00295 A30 0.00860 A31 0.00198 A32 0.00480 A33 0.00598 A34 -0.01788 A35 -0.00717 A36 0.00123 A37 0.01357 A38 0.00103 A39 0.00481 A40 0.00691 A41 -0.01920 A42 -0.00759 A43 -0.02630 A44 0.00324 A45 0.00241 A46 0.02503 A47 0.01641 A48 -0.02138 A49 0.01100 A50 0.00551 A51 -0.01233 A52 -0.04271 A53 0.02571 A54 0.01328 A55 -0.01184 A56 -0.00132 A57 -0.00569 A58 -0.00998 A59 0.01212 A60 0.01861 A61 0.00301 A62 -0.02148 A63 -0.00612 A64 0.00438 A65 0.00702 A66 0.01325 A67 0.00504 A68 -0.00087 A69 -0.00443 A70 -0.00134 A71 -0.00095 A72 0.00229 A73 -0.00024 A74 -0.00145 A75 0.00128 A76 0.00194 A77 0.00861 A78 -0.01081 A79 -0.00205 A80 0.00874 A81 -0.00642 D1 0.24529 D2 0.22332 D3 0.29985 D4 -0.14307 D5 -0.16214 D6 -0.17457 D7 0.16941 D8 0.12803 D9 0.10374 D10 -0.26492 D11 -0.27235 D12 -0.27081 D13 -0.12148 D14 -0.11444 D15 -0.11738 D16 -0.12519 D17 -0.17923 D18 -0.15203 D19 0.01687 D20 0.03984 D21 0.04628 D22 0.03206 D23 0.02249 D24 0.03974 D25 0.05361 D26 0.07285 D27 0.03358 D28 -0.06037 D29 -0.07907 D30 -0.07330 D31 0.07446 D32 0.05278 D33 0.07192 D34 0.01818 D35 0.02314 D36 0.02510 D37 -0.06847 D38 -0.05109 D39 -0.07339 D40 0.01038 D41 0.05229 D42 0.04020 D43 -0.03587 D44 -0.03727 D45 -0.03860 D46 0.01308 D47 0.01168 D48 0.01034 D49 0.01325 D50 0.03051 D51 -0.02886 D52 -0.01160 D53 -0.03299 D54 -0.04676 D55 0.00535 D56 -0.00843 D57 0.06222 D58 0.04266 D59 0.02575 D60 0.00618 D61 -0.04427 D62 -0.02086 D63 -0.01112 D64 0.01230 D65 -0.01233 D66 -0.00960 D67 0.02876 D68 0.00417 D69 -0.01074 D70 0.05510 D71 0.00323 D72 0.01815 D73 -0.14310 D74 -0.15596 D75 -0.14978 D76 -0.12767 D77 -0.14053 D78 -0.13435 D79 -0.14558 D80 -0.15844 D81 -0.15226 D82 0.01184 D83 0.02585 D84 0.00538 D85 -0.00441 D86 0.00960 D87 -0.01087 D88 0.01798 D89 0.03198 D90 0.01151 D91 -0.01176 D92 -0.03289 D93 -0.01161 D94 -0.00395 D95 -0.02508 D96 -0.00380 D97 -0.01640 D98 -0.03752 D99 -0.01625 D100 0.02581 D101 0.02856 D102 0.01187 D103 0.00489 D104 0.00764 D105 -0.00905 D106 0.02041 D107 0.02317 D108 0.00648 D109 0.01425 D110 -0.04391 D111 0.02985 D112 -0.02830 D113 -0.05899 D114 0.01265 D115 -0.06187 D116 0.00977 Cosine: 0.407 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.54344 -2.05915 -1.41751 0.34031 0.59290 Cosine: 0.992 > 0.500 Length: 0.990 GDIIS step was calculated using 5 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.06143121 RMS(Int)= 0.00047729 Iteration 2 RMS(Cart)= 0.00115144 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01193 -0.00002 0.00139 0.00047 0.00186 3.01379 R2 3.07538 0.00052 -0.00013 0.00127 0.00114 3.07652 R3 2.98929 -0.00004 0.00072 -0.00033 0.00038 2.98968 R4 2.82949 -0.00024 -0.00110 -0.00020 -0.00130 2.82819 R5 3.16821 0.00021 -0.00300 0.00063 -0.00237 3.16584 R6 3.02881 -0.00013 -0.00404 0.00029 -0.00374 3.02507 R7 2.99909 0.00009 0.00421 -0.00029 0.00392 3.00301 R8 2.78274 0.00017 0.00022 0.00016 0.00038 2.78312 R9 3.13977 -0.00053 -0.00125 -0.00117 -0.00242 3.13734 R10 2.99707 -0.00007 -0.00029 0.00055 0.00026 2.99733 R11 3.00053 0.00003 0.00057 0.00020 0.00077 3.00130 R12 2.80931 -0.00011 0.00038 -0.00011 0.00027 2.80957 R13 2.74105 0.00041 0.00091 -0.00065 0.00026 2.74132 R14 1.87191 -0.00006 0.00052 -0.00017 0.00035 1.87226 R15 1.87062 0.00008 -0.00205 0.00021 -0.00184 1.86878 R16 1.85942 -0.00051 0.00006 -0.00082 -0.00076 1.85866 R17 1.83825 0.00004 0.00012 0.00010 0.00022 1.83847 R18 2.64977 -0.00006 -0.00023 0.00008 -0.00015 2.64963 R19 1.83374 0.00001 -0.00017 0.00005 -0.00012 1.83362 R20 2.67107 0.00004 -0.00077 0.00051 -0.00026 2.67082 R21 1.83282 -0.00003 -0.00009 -0.00002 -0.00011 1.83271 R22 2.68366 -0.00016 -0.00018 -0.00042 -0.00060 2.68306 R23 2.73052 0.00007 -0.00049 -0.00001 -0.00050 2.73002 R24 2.30003 0.00001 0.00006 -0.00004 0.00003 2.30006 R25 2.74062 0.00001 0.00033 -0.00004 0.00029 2.74091 R26 2.59684 0.00010 0.00078 -0.00014 0.00065 2.59749 R27 2.63871 -0.00000 0.00013 0.00003 0.00016 2.63887 R28 2.59038 0.00008 -0.00010 0.00005 -0.00005 2.59033 R29 2.61072 -0.00011 -0.00014 -0.00000 -0.00014 2.61058 R30 1.91680 0.00006 -0.00012 0.00005 -0.00007 1.91673 R31 2.70672 -0.00013 0.00004 -0.00004 -0.00001 2.70671 R32 2.43197 -0.00007 -0.00030 -0.00003 -0.00033 2.43164 R33 2.61548 -0.00016 0.00008 -0.00017 -0.00009 2.61539 R34 2.46596 -0.00007 -0.00026 0.00004 -0.00022 2.46574 R35 2.88842 -0.00011 -0.00125 0.00003 -0.00123 2.88719 R36 2.06646 -0.00003 -0.00003 -0.00002 -0.00006 2.06641 R37 2.06451 -0.00005 -0.00049 0.00014 -0.00035 2.06416 R38 2.91738 0.00000 -0.00027 -0.00013 -0.00039 2.91698 R39 2.07196 0.00001 -0.00024 0.00015 -0.00009 2.07187 R40 2.92351 -0.00006 -0.00041 0.00034 -0.00007 2.92344 R41 2.06935 0.00000 0.00052 0.00005 0.00057 2.06992 R42 2.90090 -0.00018 0.00061 -0.00051 0.00011 2.90100 R43 2.08004 0.00005 -0.00026 0.00017 -0.00009 2.07995 R44 2.07770 0.00001 0.00017 -0.00008 0.00010 2.07779 R45 2.61359 0.00013 0.00042 -0.00004 0.00037 2.61397 R46 2.77003 0.00002 0.00007 0.00006 0.00014 2.77017 R47 2.06026 -0.00008 0.00036 -0.00012 0.00025 2.06051 R48 2.04574 0.00004 -0.00005 0.00015 0.00010 2.04583 A1 1.83046 0.00003 -0.00155 0.00104 -0.00050 1.82996 A2 1.79471 -0.00015 -0.00078 -0.00034 -0.00112 1.79359 A3 1.98184 0.00005 0.00098 -0.00101 -0.00003 1.98181 A4 1.84505 0.00015 -0.00138 0.00013 -0.00125 1.84380 A5 1.92012 -0.00030 0.00131 -0.00025 0.00106 1.92118 A6 2.07127 0.00023 0.00089 0.00057 0.00146 2.07273 A7 1.73808 0.00029 0.00232 0.00294 0.00526 1.74334 A8 1.80170 -0.00013 -0.00088 -0.00099 -0.00187 1.79983 A9 1.96710 -0.00001 0.00130 -0.00164 -0.00035 1.96675 A10 1.77690 -0.00008 -0.00328 -0.00140 -0.00468 1.77221 A11 2.02434 -0.00009 0.00197 -0.00004 0.00192 2.02626 A12 2.10653 0.00006 -0.00123 0.00139 0.00016 2.10669 A13 1.81195 0.00005 0.00062 0.00004 0.00066 1.81261 A14 1.81601 -0.00013 -0.00273 0.00025 -0.00249 1.81353 A15 1.88848 0.00020 0.00217 0.00019 0.00236 1.89084 A16 1.77069 -0.00004 0.00317 -0.00091 0.00226 1.77296 A17 2.09336 -0.00019 -0.00323 0.00040 -0.00283 2.09053 A18 2.05156 0.00009 -0.00007 0.00003 -0.00005 2.05151 A19 2.16784 -0.00020 -0.00813 -0.00533 -0.01347 2.15437 A20 1.99374 0.00069 -0.00326 0.00090 -0.00236 1.99138 A21 2.08781 -0.00018 -0.00049 -0.00077 -0.00126 2.08656 A22 1.90990 -0.00008 -0.00335 0.00059 -0.00276 1.90714 A23 1.94440 -0.00012 -0.00618 -0.00266 -0.00884 1.93555 A24 1.92817 -0.00004 0.00098 -0.00092 0.00006 1.92823 A25 1.94605 0.00010 -0.00193 0.00046 -0.00147 1.94459 A26 1.88549 -0.00006 0.00022 -0.00045 -0.00023 1.88526 A27 1.89521 -0.00011 0.00003 -0.00024 -0.00020 1.89500 A28 1.91953 -0.00003 0.00026 -0.00013 0.00014 1.91966 A29 2.25217 0.00033 0.00066 0.00045 0.00111 2.25327 A30 2.18567 -0.00030 -0.00021 -0.00023 -0.00044 2.18523 A31 1.82697 -0.00001 -0.00007 0.00011 0.00004 1.82701 A32 2.01083 -0.00003 0.00065 -0.00017 0.00046 2.01129 A33 2.12303 0.00015 -0.00008 0.00091 0.00080 2.12384 A34 2.12621 -0.00010 0.00110 -0.00048 0.00060 2.12682 A35 2.12385 -0.00008 0.00017 -0.00024 -0.00006 2.12379 A36 1.83602 0.00002 0.00017 0.00007 0.00024 1.83625 A37 1.94837 -0.00002 -0.00341 0.00118 -0.00223 1.94613 A38 1.91548 -0.00004 0.00160 -0.00192 -0.00032 1.91515 A39 1.81412 0.00007 -0.00076 0.00160 0.00084 1.81496 A40 1.92266 -0.00011 -0.00015 0.00008 -0.00007 1.92259 A41 1.95259 0.00011 0.00155 -0.00086 0.00069 1.95327 A42 1.90768 -0.00001 0.00126 -0.00007 0.00118 1.90886 A43 1.89856 0.00020 -0.00059 -0.00015 -0.00075 1.89781 A44 1.83087 0.00004 0.00042 -0.00024 0.00018 1.83106 A45 1.94616 -0.00008 -0.00030 0.00055 0.00026 1.94642 A46 2.00008 -0.00024 0.00020 -0.00136 -0.00116 1.99891 A47 1.88489 -0.00002 0.00058 0.00036 0.00094 1.88583 A48 1.90410 0.00010 -0.00035 0.00085 0.00050 1.90460 A49 1.91641 -0.00011 -0.00174 -0.00001 -0.00175 1.91466 A50 1.85464 -0.00003 0.00048 0.00025 0.00072 1.85536 A51 1.87704 0.00015 0.00076 0.00032 0.00108 1.87812 A52 1.96972 0.00024 0.00138 0.00062 0.00200 1.97172 A53 1.90783 -0.00013 -0.00077 0.00050 -0.00027 1.90757 A54 1.93539 -0.00010 -0.00013 -0.00169 -0.00181 1.93357 A55 2.00028 0.00003 -0.00018 0.00002 -0.00017 2.00012 A56 1.96773 -0.00002 0.00075 -0.00036 0.00039 1.96813 A57 1.94771 0.00000 0.00009 -0.00003 0.00006 1.94778 A58 1.75752 -0.00002 0.00067 0.00017 0.00084 1.75836 A59 1.88672 -0.00005 -0.00073 -0.00010 -0.00084 1.88589 A60 1.89216 0.00005 -0.00063 0.00034 -0.00029 1.89187 A61 1.95184 -0.00011 -0.00032 0.00008 -0.00024 1.95160 A62 1.87611 0.00003 0.00044 0.00026 0.00070 1.87681 A63 1.94938 0.00002 0.00018 0.00012 0.00030 1.94968 A64 1.75983 0.00007 -0.00015 0.00036 0.00020 1.76004 A65 1.96295 0.00001 0.00034 -0.00029 0.00004 1.96299 A66 1.95385 -0.00003 -0.00054 -0.00048 -0.00102 1.95283 A67 2.26962 0.00028 0.00072 0.00027 0.00098 2.27060 A68 1.87059 -0.00010 -0.00026 -0.00005 -0.00031 1.87028 A69 2.14284 -0.00018 -0.00046 -0.00022 -0.00067 2.14217 A70 2.10944 0.00002 -0.00044 0.00021 -0.00023 2.10921 A71 2.18875 -0.00000 0.00036 -0.00007 0.00028 2.18903 A72 1.98499 -0.00001 0.00009 -0.00013 -0.00005 1.98494 A73 1.91506 0.00006 0.00002 0.00004 0.00006 1.91512 A74 2.27209 -0.00016 0.00010 -0.00037 -0.00027 2.27183 A75 2.09601 0.00010 -0.00012 0.00033 0.00022 2.09623 A76 2.20695 0.00020 -0.00039 0.00042 0.00004 2.20699 A77 1.98387 -0.00010 -0.00003 -0.00023 -0.00026 1.98361 A78 2.09229 -0.00009 0.00042 -0.00019 0.00023 2.09252 A79 1.97613 0.00004 0.00014 -0.00017 -0.00003 1.97611 A80 2.10393 0.00000 0.00028 0.00026 0.00054 2.10446 A81 2.20292 -0.00004 -0.00041 -0.00006 -0.00047 2.20245 D1 -1.85176 -0.00004 -0.00307 0.00472 0.00165 -1.85011 D2 2.50531 -0.00016 -0.00075 0.00434 0.00359 2.50889 D3 0.24507 -0.00037 -0.00193 0.00453 0.00260 0.24767 D4 -3.12504 0.00005 -0.01170 0.00302 -0.00868 -3.13372 D5 -1.23546 -0.00005 -0.01368 0.00310 -0.01058 -1.24603 D6 1.02075 0.00014 -0.01266 0.00374 -0.00892 1.01183 D7 2.70813 0.00012 0.02492 0.00075 0.02567 2.73379 D8 0.79294 0.00010 0.02738 -0.00031 0.02707 0.82001 D9 -1.37119 0.00021 0.02616 -0.00048 0.02568 -1.34551 D10 -2.61521 -0.00035 -0.02096 -0.01779 -0.03875 -2.65396 D11 -0.78874 -0.00038 -0.02397 -0.01865 -0.04262 -0.83137 D12 1.51199 -0.00042 -0.02534 -0.01876 -0.04410 1.46789 D13 -2.04992 0.00000 0.01199 0.02893 0.04091 -2.00901 D14 2.38656 0.00009 0.01307 0.02952 0.04260 2.42916 D15 0.06517 0.00014 0.01609 0.02890 0.04500 0.11016 D16 0.81983 -0.00009 0.03493 0.01070 0.04562 0.86545 D17 2.61643 0.00015 0.03620 0.01315 0.04936 2.66579 D18 -1.39535 0.00000 0.03486 0.01284 0.04770 -1.34765 D19 -1.33436 0.00007 0.00094 -0.00444 -0.00350 -1.33786 D20 3.10221 0.00013 -0.00180 -0.00356 -0.00536 3.09685 D21 0.90762 -0.00001 -0.00129 -0.00384 -0.00513 0.90249 D22 0.83161 0.00021 0.00751 0.00234 0.00985 0.84145 D23 2.71225 0.00008 0.00579 0.00232 0.00811 2.72036 D24 -1.27771 0.00003 0.00617 0.00181 0.00799 -1.26972 D25 -1.73552 -0.00026 -0.04209 -0.00755 -0.04964 -1.78516 D26 2.67019 -0.00027 -0.04300 -0.00737 -0.05036 2.61983 D27 0.35160 -0.00005 -0.04140 -0.00711 -0.04851 0.30309 D28 1.37155 -0.00029 -0.00060 -0.00224 -0.00284 1.36871 D29 -0.76531 -0.00010 0.00078 -0.00181 -0.00102 -0.76634 D30 -2.80398 -0.00011 -0.00100 -0.00168 -0.00269 -2.80667 D31 1.40695 0.00000 0.01296 -0.00266 0.01030 1.41725 D32 -2.87927 -0.00002 0.01422 -0.00267 0.01155 -2.86772 D33 -0.74482 0.00004 0.01401 -0.00251 0.01150 -0.73331 D34 -1.25590 0.00003 0.00038 -0.00467 -0.00429 -1.26019 D35 3.11116 -0.00003 0.00047 -0.00526 -0.00479 3.10636 D36 0.96146 -0.00003 0.00073 -0.00491 -0.00418 0.95727 D37 -2.52451 0.00011 0.00235 -0.00146 0.00089 -2.52362 D38 -0.37684 -0.00004 0.00251 -0.00330 -0.00079 -0.37763 D39 1.68182 0.00007 0.00220 -0.00215 0.00005 1.68187 D40 2.06021 0.00030 -0.00071 0.00509 0.00438 2.06459 D41 -0.07520 0.00009 -0.00167 0.00420 0.00253 -0.07267 D42 -2.14870 0.00016 -0.00216 0.00588 0.00372 -2.14498 D43 0.54912 0.00004 -0.01235 -0.00054 -0.01289 0.53623 D44 -1.49334 -0.00000 -0.01260 0.00071 -0.01189 -1.50523 D45 2.66397 0.00004 -0.01272 0.00025 -0.01246 2.65150 D46 -2.82946 0.00009 -0.00992 0.00161 -0.00831 -2.83777 D47 1.41126 0.00005 -0.01017 0.00286 -0.00731 1.40396 D48 -0.71462 0.00009 -0.01029 0.00241 -0.00788 -0.72250 D49 -0.21435 0.00002 0.00101 0.00148 0.00249 -0.21186 D50 2.94486 -0.00003 0.00080 0.00170 0.00250 2.94736 D51 3.12681 0.00002 -0.00100 -0.00028 -0.00128 3.12553 D52 0.00284 -0.00002 -0.00121 -0.00007 -0.00128 0.00156 D53 -2.95373 -0.00006 -0.00179 -0.00083 -0.00263 -2.95635 D54 0.20822 -0.00007 -0.00219 -0.00249 -0.00468 0.20354 D55 -0.00178 0.00003 0.00024 0.00094 0.00119 -0.00059 D56 -3.12301 0.00002 -0.00015 -0.00071 -0.00086 -3.12388 D57 -3.09684 -0.00006 -0.00062 0.00055 -0.00007 -3.09691 D58 0.02473 -0.00001 -0.00037 0.00031 -0.00007 0.02466 D59 -0.18069 0.00000 0.00751 0.00169 0.00919 -0.17150 D60 2.94088 0.00006 0.00775 0.00144 0.00920 2.95007 D61 -0.04786 0.00002 -0.00037 0.00001 -0.00036 -0.04822 D62 3.10658 0.00003 -0.00103 -0.00007 -0.00110 3.10548 D63 -2.96356 -0.00008 -0.00834 -0.00132 -0.00967 -2.97323 D64 0.19087 -0.00007 -0.00900 -0.00141 -0.01041 0.18047 D65 3.14006 0.00006 0.00518 0.00190 0.00708 -3.13605 D66 -0.00075 -0.00002 0.00412 0.00061 0.00473 0.00399 D67 0.03617 -0.00001 -0.00174 -0.00050 -0.00224 0.03393 D68 -3.11899 -0.00002 -0.00105 -0.00041 -0.00146 -3.12045 D69 0.00193 0.00001 -0.00160 0.00131 -0.00029 0.00163 D70 -3.13217 -0.00001 -0.00332 0.00084 -0.00248 -3.13465 D71 -0.00007 -0.00002 0.00083 -0.00139 -0.00056 -0.00063 D72 3.11980 -0.00001 0.00126 0.00038 0.00164 3.12143 D73 0.80275 0.00014 0.00763 0.00032 0.00795 0.81069 D74 2.86827 0.00017 0.00794 0.00102 0.00895 2.87722 D75 -1.25248 0.00010 0.00818 -0.00036 0.00782 -1.24466 D76 2.93549 -0.00001 0.00723 -0.00126 0.00596 2.94145 D77 -1.28218 0.00002 0.00754 -0.00056 0.00697 -1.27521 D78 0.88026 -0.00004 0.00778 -0.00194 0.00584 0.88610 D79 -1.22201 -0.00002 0.00978 -0.00189 0.00789 -1.21412 D80 0.84351 0.00001 0.01009 -0.00119 0.00890 0.85241 D81 3.00595 -0.00005 0.01033 -0.00257 0.00776 3.01371 D82 2.78917 -0.00003 -0.00120 0.00090 -0.00029 2.78888 D83 0.67239 -0.00001 -0.00245 0.00121 -0.00123 0.67116 D84 -1.30986 -0.00004 -0.00179 0.00080 -0.00099 -1.31085 D85 -1.41321 0.00011 -0.00153 -0.00021 -0.00174 -1.41495 D86 2.75319 0.00013 -0.00278 0.00010 -0.00268 2.75051 D87 0.77094 0.00010 -0.00212 -0.00032 -0.00244 0.76850 D88 0.70216 -0.00001 -0.00091 -0.00004 -0.00095 0.70121 D89 -1.41463 0.00001 -0.00215 0.00027 -0.00189 -1.41651 D90 2.88630 -0.00002 -0.00149 -0.00015 -0.00164 2.88466 D91 -1.49790 -0.00011 -0.00040 -0.00375 -0.00414 -1.50205 D92 0.49134 -0.00008 -0.00009 -0.00324 -0.00333 0.48801 D93 2.57528 -0.00006 -0.00066 -0.00373 -0.00439 2.57089 D94 2.68402 -0.00009 0.00062 -0.00426 -0.00364 2.68038 D95 -1.60992 -0.00006 0.00093 -0.00375 -0.00282 -1.61274 D96 0.47401 -0.00004 0.00036 -0.00425 -0.00388 0.47013 D97 0.53684 -0.00001 0.00072 -0.00410 -0.00339 0.53345 D98 2.52608 0.00003 0.00102 -0.00359 -0.00257 2.52351 D99 -1.67317 0.00004 0.00045 -0.00408 -0.00363 -1.67680 D100 -0.78058 -0.00003 0.00069 0.00166 0.00235 -0.77823 D101 -2.82633 0.00005 0.00095 0.00132 0.00226 -2.82406 D102 1.36638 0.00000 0.00088 0.00167 0.00256 1.36894 D103 1.35910 -0.00002 0.00126 0.00161 0.00287 1.36197 D104 -0.68665 0.00006 0.00151 0.00127 0.00278 -0.68387 D105 -2.77712 0.00001 0.00145 0.00163 0.00307 -2.77405 D106 -2.94596 -0.00005 0.00052 0.00169 0.00221 -2.94375 D107 1.29147 0.00002 0.00078 0.00135 0.00212 1.29360 D108 -0.79901 -0.00003 0.00071 0.00171 0.00242 -0.79659 D109 -0.00305 0.00001 0.00178 -0.00076 0.00102 -0.00203 D110 3.13192 0.00002 0.00331 -0.00035 0.00296 3.13487 D111 -3.12860 -0.00004 0.00158 -0.00057 0.00101 -3.12759 D112 0.00637 -0.00003 0.00310 -0.00016 0.00294 0.00931 D113 -0.02626 -0.00003 -0.00398 -0.00114 -0.00512 -0.03139 D114 3.12349 -0.00004 -0.00585 -0.00165 -0.00750 3.11598 D115 3.11450 0.00005 -0.00287 0.00022 -0.00265 3.11185 D116 -0.01894 0.00004 -0.00474 -0.00029 -0.00503 -0.02397 Item Value Threshold Converged? Maximum Force 0.000687 0.002500 YES RMS Force 0.000137 0.001667 YES Maximum Displacement 0.247253 0.010000 NO RMS Displacement 0.061736 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880013 0.000000 3 P 2.759327 5.264215 0.000000 4 O 1.594831 1.675289 4.088359 0.000000 5 O 1.628026 3.776118 1.660211 2.554356 0.000000 6 O 3.996168 1.600796 6.545281 2.507991 4.979834 7 O 1.582069 4.004610 3.257391 2.482219 2.557799 8 O 3.144328 1.589124 5.611651 2.557490 4.417049 9 O 3.292292 5.378461 1.586118 4.621072 2.556020 10 O 4.060666 6.215618 1.588218 5.099059 2.558566 11 O 8.558313 6.879795 10.446335 7.054127 8.844822 12 O 7.223943 5.585931 8.718399 5.810171 7.147150 13 O 4.971562 3.704014 7.021945 3.498675 5.411877 14 O 1.496616 3.134725 3.156488 2.586621 2.561843 15 O 3.604651 1.472761 5.386751 2.622752 3.938398 16 O 3.065943 5.905594 1.486762 4.516046 2.553403 17 O 8.951956 8.511582 11.220863 8.064333 10.034626 18 N 6.634345 5.718550 8.695860 5.331147 7.211191 19 N 5.497696 4.499955 8.008151 4.278418 6.576098 20 N 7.059511 6.475045 9.537549 6.167556 8.316294 21 N 8.313449 7.687246 10.346936 7.186387 8.999153 22 C 5.152932 2.637705 7.482550 3.586645 5.848219 23 C 6.294640 5.097965 8.232089 4.877656 6.665699 24 C 5.247297 3.317603 7.258223 3.694107 5.600700 25 C 7.264961 5.509146 9.292736 5.729875 7.665108 26 C 6.770563 4.790656 8.648470 5.233042 7.006672 27 C 6.366114 5.496195 8.662433 5.135701 7.225581 28 C 7.860017 7.311989 10.192795 6.899411 8.942472 29 C 7.474251 6.807607 9.708109 6.368512 8.361251 30 C 5.964204 5.194103 8.536988 4.976341 7.241617 31 C 7.846552 7.106500 9.772869 6.631792 8.360776 32 H 2.125833 4.851620 2.786520 3.328495 2.616311 33 H 2.678064 2.150455 4.936325 2.637021 3.956482 34 H 4.538642 6.819184 2.144137 5.551023 3.086363 35 H 2.862256 4.783110 2.138877 4.182995 2.624208 36 H 9.022182 7.396320 11.009438 7.528281 9.418767 37 H 7.182367 5.491785 8.518336 5.830801 6.981080 38 H 4.678930 3.502578 7.227079 3.353257 5.737227 39 H 5.531450 2.782407 7.715485 4.059256 6.118135 40 H 5.947519 3.481612 8.404785 4.390397 6.781511 41 H 6.623122 5.721660 8.250165 5.320049 6.748108 42 H 4.810008 3.098052 6.532109 3.379398 4.897584 43 H 7.375509 5.421028 9.627590 5.812421 7.990024 44 H 7.364026 5.062399 9.308694 5.808906 7.663076 45 H 5.554063 4.764771 8.210974 4.680703 6.974408 46 H 8.447231 7.729274 10.183163 7.236402 8.783547 6 7 8 9 10 6 O 0.000000 7 O 4.684280 0.000000 8 O 2.470972 4.153615 0.000000 9 O 6.859185 4.188077 5.454549 0.000000 10 O 7.468730 4.570728 6.822791 2.459636 0.000000 11 O 5.661372 8.759795 8.121679 11.263132 10.738649 12 O 4.904665 7.792980 7.078893 9.409039 8.787134 13 O 2.761772 5.192258 4.988555 7.839155 7.561897 14 O 4.473022 2.649743 2.741713 2.951266 4.585355 15 O 2.608771 4.970993 2.661656 5.327530 6.039933 16 O 7.005417 2.813848 6.076479 2.658684 2.629962 17 O 7.260572 8.105469 8.722262 12.181736 12.198844 18 N 4.505448 6.356988 6.709733 9.694134 9.278796 19 N 3.215617 5.196855 4.974095 8.776234 8.971378 20 N 5.293184 6.383923 6.504713 10.317533 10.653991 21 N 6.419059 7.700068 8.444159 11.443919 10.993039 22 C 1.450641 5.881898 3.732214 7.827903 8.187365 23 C 4.002169 6.334129 6.332044 9.151421 8.668588 24 C 2.462439 5.857597 4.723415 7.839116 7.728813 25 C 4.263234 7.523319 6.724866 10.046682 9.709060 26 C 3.828189 7.333140 6.152497 9.253524 8.967282 27 C 4.206208 5.960995 6.191886 9.587526 9.460766 28 C 6.054351 7.118126 7.582597 11.118407 11.167592 29 C 5.519261 6.859741 7.377589 10.702527 10.522665 30 C 4.020440 5.478701 5.265617 9.241455 9.657867 31 C 5.892317 7.406068 8.069871 10.871179 10.286222 32 H 5.640488 0.990756 4.960670 3.848513 4.101080 33 H 3.317667 3.765814 0.988916 4.646808 6.233750 34 H 7.954292 4.750531 7.474936 3.284973 0.972875 35 H 6.284246 3.892006 4.647453 0.983559 3.308296 36 H 6.065681 9.093090 8.532624 11.864551 11.376750 37 H 5.039811 7.923037 7.012586 9.096672 8.501089 38 H 2.260262 4.602742 4.102857 7.923536 8.180037 39 H 2.090721 6.486423 3.819026 7.873175 8.355573 40 H 2.015837 6.509791 4.289379 8.772826 9.175626 41 H 4.834029 6.626741 7.061485 9.274807 8.501264 42 H 2.803622 5.600701 4.652019 7.080769 6.868008 43 H 3.984458 7.617525 6.438265 10.297502 10.198119 44 H 4.081471 8.054803 6.314000 9.763286 9.657179 45 H 3.752392 5.169626 4.540302 8.761493 9.444157 46 H 6.582437 8.056208 8.820561 11.329719 10.542260 11 12 13 14 15 11 O 0.000000 12 O 2.696950 0.000000 13 O 3.606059 3.087735 0.000000 14 O 9.607971 8.229426 6.077438 0.000000 15 O 7.031989 5.256782 4.212194 3.768841 0.000000 16 O 10.864492 9.429608 7.377732 3.549191 6.342500 17 O 7.129957 8.820039 6.455495 9.824454 9.737544 18 N 3.208406 4.307190 2.332939 7.803143 6.461845 19 N 5.051066 5.691256 2.861168 6.360137 5.667145 20 N 6.781061 7.927024 5.196253 7.762800 7.792696 21 N 4.550616 6.327772 4.565678 9.470537 8.590996 22 C 4.555811 3.758634 2.430961 5.719714 2.968115 23 C 2.480013 2.885418 1.419814 7.455850 5.550908 24 C 3.650122 2.452762 1.444665 6.133123 3.413067 25 C 1.402122 2.379385 2.350855 8.261082 5.762322 26 C 2.447127 1.413335 2.394825 7.666742 4.691878 27 C 4.279744 5.359805 2.858638 7.404364 6.497458 28 C 6.282934 7.772953 5.293813 8.743386 8.523597 29 C 4.959641 6.464929 4.187475 8.511687 7.862101 30 C 6.266001 7.054581 4.218775 6.643137 6.513897 31 C 3.480314 5.109133 3.659246 9.067826 7.837987 32 H 9.573776 8.522613 6.035307 2.993333 5.685421 33 H 8.904217 7.731456 5.612168 1.895149 3.032546 34 H 10.876605 9.022606 7.769004 5.236252 6.735408 35 H 11.035478 9.287800 7.564982 2.145575 4.855869 36 H 0.970309 3.650409 4.061054 10.076079 7.697413 37 H 3.608729 0.969829 3.622817 8.098689 4.913412 38 H 5.049186 5.205044 2.276093 5.527206 4.657470 39 H 5.124250 3.985666 3.370508 5.903420 2.642070 40 H 4.267252 4.131005 2.789808 6.484476 3.982914 41 H 2.619691 2.715389 2.088079 7.889951 6.020810 42 H 4.416898 2.552047 2.060157 5.705448 2.838084 43 H 2.076921 3.315925 2.702262 8.248061 5.837369 44 H 2.893401 2.087118 3.310042 8.096836 4.836612 45 H 6.988241 7.504900 4.638063 6.015279 6.161917 46 H 3.251073 4.926730 4.101242 9.729087 8.307979 16 17 18 19 20 16 O 0.000000 17 O 10.727869 0.000000 18 N 8.732626 4.606136 0.000000 19 N 7.930447 4.077984 2.489033 0.000000 20 N 9.147670 2.306704 4.097542 2.382542 0.000000 21 N 10.123655 3.064927 2.255987 3.570376 3.771528 22 C 8.072463 7.554206 4.228587 3.630494 5.847153 23 C 8.507895 6.014016 1.450426 3.181428 5.240473 24 C 7.864164 7.585097 3.525898 3.817620 6.182780 25 C 9.713156 6.658245 2.519013 3.917271 5.901491 26 C 9.284554 7.938507 3.689216 4.641622 6.869141 27 C 8.564167 3.605282 1.374533 1.370743 2.738671 28 C 9.795403 1.217140 3.610405 2.862155 1.432329 29 C 9.453230 2.387170 2.219145 2.417249 2.426995 30 C 8.284324 3.470550 3.658783 1.381459 1.286766 31 C 9.705694 4.274718 1.396432 3.546209 4.501404 32 H 1.977955 8.805137 7.154159 6.115078 7.187275 33 H 5.382017 9.270149 7.349403 5.630163 7.056939 34 H 2.683468 12.156667 9.310937 9.150046 10.754086 35 H 2.988415 11.740912 9.424188 8.294287 9.778173 36 H 11.322468 6.505695 3.090190 4.962224 6.401533 37 H 9.364594 9.653106 5.154541 6.314634 8.619025 38 H 7.284299 5.081894 2.799931 1.014290 3.280417 39 H 8.464899 8.594385 5.256308 4.694096 6.848382 40 H 8.885410 6.946032 4.000998 3.288571 5.311328 41 H 8.544680 6.633244 2.071533 4.114739 6.076914 42 H 7.285861 8.454064 4.322568 4.618137 6.999639 43 H 9.994200 6.151062 2.652393 3.453778 5.282015 44 H 10.019634 8.499064 4.538805 5.216133 7.362069 45 H 7.972133 4.363829 4.542392 2.075084 2.059896 46 H 10.176952 5.195546 2.158735 4.539514 5.580361 21 22 23 24 25 21 N 0.000000 22 C 6.277324 0.000000 23 C 3.630772 3.412776 0.000000 24 C 5.753629 1.527836 2.346323 0.000000 25 C 4.364335 3.216340 1.543602 2.375586 0.000000 26 C 5.764630 2.563675 2.371310 1.547015 1.535144 27 C 2.263035 4.267443 2.551067 4.023687 3.415333 28 C 2.584873 6.362887 4.966135 6.409947 5.654417 29 C 1.384005 5.599067 3.634440 5.365309 4.400309 30 C 4.075626 4.670733 4.534136 5.104302 5.197254 31 C 1.304816 5.570135 2.527660 4.806604 3.336222 32 H 8.416714 6.811864 7.135242 6.710607 8.377247 33 H 9.053119 4.596465 6.990563 5.432841 7.510404 34 H 10.906512 8.655645 8.774206 8.079732 9.910319 35 H 11.166620 7.340289 8.924853 7.527706 9.761523 36 H 3.972968 5.060346 2.814802 4.308797 1.936249 37 H 7.240993 3.899362 3.709145 2.716265 3.232773 38 H 4.348423 2.823315 3.028319 3.083311 3.762086 39 H 7.319947 1.093496 4.317374 2.163655 3.903623 40 H 5.833502 1.092305 3.425716 2.184747 2.982442 41 H 3.962058 4.239928 1.096388 2.924666 2.166509 42 H 6.577605 2.154085 3.081772 1.095353 3.284374 43 H 4.272443 2.987057 2.155738 2.693507 1.100662 44 H 6.501605 2.652258 3.348787 2.214155 2.196392 45 H 5.158826 4.647651 5.213682 5.335702 5.810837 46 H 2.131389 6.109739 2.802946 5.141841 3.480697 26 27 28 29 30 26 C 0.000000 27 C 4.489491 0.000000 28 C 6.851443 2.469093 0.000000 29 C 5.665316 1.383251 1.465910 0.000000 30 C 5.952626 2.324266 2.375589 2.709364 0.000000 31 C 4.695046 2.193679 3.577693 2.136717 4.444582 32 H 8.165893 6.805859 7.876917 7.636597 6.359851 33 H 6.911916 6.833467 8.154648 7.987900 5.857182 34 H 9.272233 9.532753 11.175709 10.514628 9.834723 35 H 8.989637 9.210356 10.669705 10.333679 8.680273 36 H 3.262375 4.050717 5.766518 4.486712 6.055966 37 H 1.952273 6.131407 8.570464 7.303658 7.663209 38 H 4.154469 2.090058 3.866701 3.331867 2.101511 39 H 2.919366 5.349919 7.412029 6.669182 5.660070 40 H 2.757451 3.893089 5.798989 5.113946 4.230344 41 H 2.767610 3.353586 5.664673 4.258485 5.444052 42 H 2.189916 4.871526 7.269694 6.222500 5.876546 43 H 2.152814 3.126920 5.146694 4.071805 4.595169 44 H 1.099520 5.191665 7.426113 6.336896 6.431244 45 H 6.346871 3.284241 3.369323 3.798174 1.090374 46 H 4.792445 3.222468 4.606209 3.194267 5.509296 31 32 33 34 35 31 C 0.000000 32 H 8.130295 0.000000 33 H 8.690223 4.441692 0.000000 34 H 10.217854 4.178850 6.915620 0.000000 35 H 10.649734 3.712306 3.783098 4.113975 0.000000 36 H 3.066503 9.919233 9.333643 11.482653 11.605895 37 H 6.032001 8.619971 7.622627 8.802668 9.000805 38 H 4.071430 5.559633 4.773197 8.428362 7.435195 39 H 6.571021 7.380160 4.672152 8.914145 7.371660 40 H 5.255839 7.474803 5.222175 9.611361 8.239750 41 H 2.709060 7.328916 7.638555 8.520609 9.162964 42 H 5.574918 6.369930 5.224465 7.255652 6.851187 43 H 3.513820 8.529569 7.295016 10.447775 9.913612 44 H 5.516181 8.917081 7.137984 10.039877 9.439322 45 H 5.457552 6.063299 5.100559 9.700163 8.117033 46 H 1.082608 8.730229 9.430049 10.427727 11.182948 36 37 38 39 40 36 H 0.000000 37 H 4.570245 0.000000 38 H 5.151850 5.712133 0.000000 39 H 5.716289 3.883670 3.875133 0.000000 40 H 4.603974 4.437083 2.721000 1.783582 0.000000 41 H 3.053984 3.550235 3.955104 5.044996 4.401703 42 H 5.170494 2.481909 3.783605 2.432617 3.074448 43 H 2.221882 4.059698 3.405349 3.716662 2.397366 44 H 3.649889 2.310807 4.726055 2.670778 2.689597 45 H 6.864936 8.008116 2.364177 5.528892 4.281085 46 H 2.872709 5.869895 4.952559 7.039882 5.868849 41 42 43 44 45 41 H 0.000000 42 H 3.363774 0.000000 43 H 3.049619 3.752689 0.000000 44 H 3.828404 2.802114 2.428345 0.000000 45 H 6.150889 6.018791 5.171244 6.735024 0.000000 46 H 2.594001 5.819692 3.907982 5.641428 6.503687 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.009690 -0.755315 0.237424 2 15 0 1.319234 0.950924 1.826632 3 15 0 5.250019 -0.511581 -1.354871 4 8 0 1.631711 0.011607 0.475101 5 8 0 3.771388 0.103449 -0.917050 6 8 0 -0.272478 0.799490 1.904550 7 8 0 2.547149 -2.096076 -0.463545 8 8 0 1.786213 0.021302 3.027902 9 8 0 6.207242 -0.082450 -0.165190 10 8 0 5.735504 0.453755 -2.518859 11 8 0 -4.613461 2.915480 -1.050037 12 8 0 -2.175781 4.054904 -1.231603 13 8 0 -1.530836 1.117133 -0.533281 14 8 0 3.865204 -0.841246 1.462401 15 8 0 1.833628 2.324633 1.694924 16 8 0 5.079199 -1.951721 -1.682407 17 8 0 -5.291353 -4.099890 0.027618 18 7 0 -3.432745 -0.064568 -1.188212 19 7 0 -2.439646 -1.274902 0.746764 20 7 0 -3.472886 -3.364047 1.241124 21 7 0 -5.037282 -1.570675 -1.684778 22 6 0 -1.112636 1.965317 1.706198 23 6 0 -2.792248 1.236699 -1.173917 24 6 0 -1.246499 2.313693 0.224645 25 6 0 -3.547410 2.313824 -0.366304 26 6 0 -2.407057 3.295559 -0.062236 27 6 0 -3.326118 -1.093311 -0.282862 28 6 0 -4.447204 -3.239886 0.198600 29 6 0 -4.310872 -2.013802 -0.593249 30 6 0 -2.577182 -2.461873 1.440026 31 6 0 -4.500370 -0.427343 -2.011979 32 1 0 3.302024 -2.469509 -0.985379 33 1 0 2.692616 -0.338495 2.863781 34 1 0 5.612627 0.045549 -3.393362 35 1 0 5.796954 -0.299403 0.701980 36 1 0 -5.381249 2.325483 -0.987557 37 1 0 -1.478589 4.703073 -1.046217 38 1 0 -1.626830 -0.679095 0.861334 39 1 0 -0.700831 2.815208 2.257410 40 1 0 -2.070564 1.678322 2.145672 41 1 0 -2.685965 1.574434 -2.211561 42 1 0 -0.295966 2.718426 -0.139326 43 1 0 -3.877661 1.860890 0.580925 44 1 0 -2.637638 3.937196 0.800365 45 1 0 -1.837190 -2.595573 2.229615 46 1 0 -4.799033 0.206218 -2.837475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1802670 0.0672587 0.0598354 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4129.7747874048 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50693622 A.U. after 12 cycles Convg = 0.8813D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000987823 RMS 0.000154393 Step number 73 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.75D-01 DXMaxT set to 5.24D-01 Eigenvalues --- -0.06100 0.00173 0.00279 0.00415 0.00480 Eigenvalues --- 0.00548 0.00690 0.00819 0.01024 0.01187 Eigenvalues --- 0.01304 0.01340 0.01529 0.01941 0.02174 Eigenvalues --- 0.02306 0.02344 0.02465 0.02597 0.02784 Eigenvalues --- 0.02867 0.03072 0.03325 0.03649 0.04295 Eigenvalues --- 0.04430 0.04859 0.04984 0.05369 0.05467 Eigenvalues --- 0.05481 0.05583 0.05624 0.05889 0.05920 Eigenvalues --- 0.06070 0.06774 0.07481 0.07664 0.07959 Eigenvalues --- 0.08553 0.09827 0.12005 0.12641 0.13224 Eigenvalues --- 0.13723 0.14031 0.14640 0.14845 0.15306 Eigenvalues --- 0.15384 0.15738 0.15937 0.15978 0.16054 Eigenvalues --- 0.16090 0.16116 0.16161 0.16255 0.16642 Eigenvalues --- 0.17098 0.17154 0.17345 0.17718 0.18345 Eigenvalues --- 0.19791 0.20424 0.20972 0.21701 0.21927 Eigenvalues --- 0.22731 0.23043 0.23778 0.24269 0.24851 Eigenvalues --- 0.24934 0.25030 0.25380 0.25628 0.26474 Eigenvalues --- 0.27175 0.27673 0.27782 0.28825 0.30011 Eigenvalues --- 0.32077 0.33931 0.34080 0.34203 0.34267 Eigenvalues --- 0.34317 0.34454 0.35584 0.37944 0.39123 Eigenvalues --- 0.40002 0.40657 0.41659 0.42318 0.44156 Eigenvalues --- 0.45553 0.45680 0.49347 0.50890 0.51105 Eigenvalues --- 0.51360 0.51510 0.54526 0.54735 0.56192 Eigenvalues --- 0.56831 0.57732 0.58695 0.61342 0.63171 Eigenvalues --- 0.66346 0.68428 0.72043 0.76326 0.77221 Eigenvalues --- 0.79610 0.81507 0.91551 0.93053 0.95455 Eigenvalues --- 0.95610 0.98546 0.99449 1.00232 1.02076 Eigenvalues --- 1.03371 1.192301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.061005 Eigenvector: 1 R1 0.00228 R2 -0.03348 R3 0.01969 R4 0.01270 R5 0.04543 R6 0.02165 R7 -0.01717 R8 -0.00125 R9 0.02544 R10 -0.00113 R11 0.00208 R12 -0.00816 R13 -0.02717 R14 -0.03044 R15 0.01447 R16 0.00625 R17 -0.00035 R18 0.00805 R19 -0.00243 R20 0.01171 R21 -0.00015 R22 0.00786 R23 -0.01441 R24 0.00047 R25 -0.02010 R26 0.00367 R27 -0.00149 R28 0.00481 R29 -0.00792 R30 0.00020 R31 0.00876 R32 0.00382 R33 0.00404 R34 -0.00066 R35 0.00443 R36 0.00307 R37 0.00191 R38 -0.00815 R39 -0.00083 R40 0.00947 R41 -0.00317 R42 0.00447 R43 -0.01037 R44 -0.00103 R45 -0.00406 R46 0.00225 R47 0.00015 R48 0.00197 A1 0.04299 A2 -0.03758 A3 -0.00607 A4 0.01871 A5 0.02352 A6 -0.03357 A7 -0.05290 A8 0.00395 A9 0.02597 A10 0.00700 A11 0.02442 A12 -0.01795 A13 -0.01177 A14 -0.00123 A15 -0.01592 A16 -0.01597 A17 0.03537 A18 0.00411 A19 -0.07707 A20 0.01663 A21 -0.01320 A22 -0.01318 A23 0.01106 A24 -0.02262 A25 0.00433 A26 -0.00470 A27 -0.00459 A28 -0.00790 A29 -0.00384 A30 0.00943 A31 0.00189 A32 0.00482 A33 0.00518 A34 -0.01649 A35 -0.00604 A36 0.00131 A37 0.00964 A38 0.00241 A39 0.00539 A40 0.00618 A41 -0.01621 A42 -0.00769 A43 -0.02654 A44 0.00361 A45 0.00160 A46 0.02476 A47 0.01753 A48 -0.02163 A49 0.00971 A50 0.00491 A51 -0.01154 A52 -0.03942 A53 0.02395 A54 0.01276 A55 -0.01165 A56 -0.00140 A57 -0.00572 A58 -0.01019 A59 0.01262 A60 0.01822 A61 0.00335 A62 -0.02207 A63 -0.00590 A64 0.00515 A65 0.00705 A66 0.01247 A67 0.00410 A68 -0.00086 A69 -0.00350 A70 -0.00185 A71 -0.00030 A72 0.00215 A73 -0.00033 A74 -0.00058 A75 0.00063 A76 0.00068 A77 0.00898 A78 -0.00990 A79 -0.00199 A80 0.00940 A81 -0.00715 D1 0.24558 D2 0.22439 D3 0.29933 D4 -0.14611 D5 -0.16421 D6 -0.17758 D7 0.17203 D8 0.13289 D9 0.10917 D10 -0.26174 D11 -0.26852 D12 -0.27070 D13 -0.12482 D14 -0.11682 D15 -0.11680 D16 -0.12345 D17 -0.17649 D18 -0.14961 D19 0.02253 D20 0.04405 D21 0.04855 D22 0.03040 D23 0.02044 D24 0.03859 D25 0.05216 D26 0.07032 D27 0.03344 D28 -0.06373 D29 -0.07973 D30 -0.07479 D31 0.07627 D32 0.05437 D33 0.07292 D34 0.01876 D35 0.02297 D36 0.02618 D37 -0.06810 D38 -0.05095 D39 -0.07375 D40 0.01340 D41 0.05243 D42 0.04085 D43 -0.03600 D44 -0.03754 D45 -0.03921 D46 0.01298 D47 0.01144 D48 0.00977 D49 0.01382 D50 0.03015 D51 -0.02844 D52 -0.01211 D53 -0.03258 D54 -0.04706 D55 0.00565 D56 -0.00883 D57 0.06075 D58 0.04224 D59 0.02610 D60 0.00759 D61 -0.04418 D62 -0.02081 D63 -0.01242 D64 0.01095 D65 -0.01040 D66 -0.01006 D67 0.02913 D68 0.00456 D69 -0.01113 D70 0.05400 D71 0.00329 D72 0.01894 D73 -0.14289 D74 -0.15524 D75 -0.14868 D76 -0.12898 D77 -0.14133 D78 -0.13476 D79 -0.14551 D80 -0.15786 D81 -0.15130 D82 0.01085 D83 0.02502 D84 0.00490 D85 -0.00561 D86 0.00856 D87 -0.01157 D88 0.01788 D89 0.03205 D90 0.01192 D91 -0.01223 D92 -0.03350 D93 -0.01269 D94 -0.00432 D95 -0.02559 D96 -0.00478 D97 -0.01654 D98 -0.03781 D99 -0.01700 D100 0.02680 D101 0.02906 D102 0.01226 D103 0.00591 D104 0.00817 D105 -0.00863 D106 0.02177 D107 0.02403 D108 0.00723 D109 0.01482 D110 -0.04271 D111 0.02958 D112 -0.02796 D113 -0.06065 D114 0.01022 D115 -0.06101 D116 0.00986 Cosine: 0.457 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.39369 -1.33520 0.86937 0.37100 0.02485 DIIS coeff's: -0.32371 Cosine: 0.975 > 0.500 Length: 1.176 GDIIS step was calculated using 6 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.03188343 RMS(Int)= 0.00014165 Iteration 2 RMS(Cart)= 0.00033568 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01379 -0.00012 0.00018 -0.00026 -0.00007 3.01372 R2 3.07652 0.00039 0.00055 0.00006 0.00061 3.07714 R3 2.98968 0.00011 -0.00029 0.00032 0.00003 2.98971 R4 2.82819 0.00006 -0.00003 0.00012 0.00009 2.82828 R5 3.16584 0.00099 0.00053 0.00111 0.00164 3.16748 R6 3.02507 0.00079 0.00001 0.00061 0.00063 3.02569 R7 3.00301 -0.00069 -0.00017 -0.00074 -0.00091 3.00210 R8 2.78312 0.00006 0.00005 0.00004 0.00008 2.78320 R9 3.13734 -0.00023 -0.00041 -0.00019 -0.00059 3.13675 R10 2.99733 0.00002 0.00019 0.00014 0.00033 2.99766 R11 3.00130 -0.00012 0.00003 0.00004 0.00007 3.00137 R12 2.80957 -0.00022 0.00006 -0.00020 -0.00014 2.80943 R13 2.74132 0.00046 -0.00032 0.00013 -0.00019 2.74112 R14 1.87226 -0.00046 0.00011 -0.00051 -0.00040 1.87186 R15 1.86878 0.00022 -0.00001 0.00016 0.00014 1.86893 R16 1.85866 -0.00025 -0.00010 -0.00016 -0.00026 1.85840 R17 1.83847 -0.00008 0.00005 -0.00012 -0.00008 1.83839 R18 2.64963 0.00008 0.00001 0.00009 0.00010 2.64973 R19 1.83362 0.00003 0.00003 0.00004 0.00007 1.83369 R20 2.67082 0.00011 0.00017 -0.00008 0.00008 2.67090 R21 1.83271 -0.00001 -0.00001 -0.00004 -0.00005 1.83266 R22 2.68306 -0.00017 0.00003 -0.00058 -0.00055 2.68251 R23 2.73002 0.00012 0.00004 -0.00005 -0.00002 2.73000 R24 2.30006 -0.00002 -0.00003 -0.00003 -0.00006 2.30000 R25 2.74091 0.00008 -0.00000 0.00006 0.00006 2.74096 R26 2.59749 -0.00009 -0.00003 0.00002 -0.00002 2.59748 R27 2.63887 -0.00007 0.00003 -0.00009 -0.00006 2.63882 R28 2.59033 0.00011 -0.00003 0.00024 0.00020 2.59053 R29 2.61058 -0.00016 0.00005 -0.00034 -0.00028 2.61029 R30 1.91673 -0.00004 0.00001 -0.00012 -0.00012 1.91661 R31 2.70671 -0.00015 0.00004 -0.00009 -0.00005 2.70667 R32 2.43164 0.00009 -0.00001 0.00005 0.00004 2.43168 R33 2.61539 -0.00023 0.00000 -0.00031 -0.00030 2.61509 R34 2.46574 0.00003 0.00001 0.00004 0.00005 2.46580 R35 2.88719 0.00014 0.00004 -0.00025 -0.00021 2.88698 R36 2.06641 -0.00002 -0.00002 -0.00003 -0.00005 2.06636 R37 2.06416 0.00002 0.00006 -0.00003 0.00003 2.06419 R38 2.91698 0.00011 -0.00009 0.00021 0.00013 2.91711 R39 2.07187 0.00004 0.00004 0.00001 0.00005 2.07192 R40 2.92344 0.00001 0.00003 0.00039 0.00042 2.92385 R41 2.06992 -0.00006 0.00009 -0.00003 0.00006 2.06998 R42 2.90100 -0.00014 -0.00013 -0.00001 -0.00014 2.90086 R43 2.07995 0.00006 0.00007 0.00008 0.00016 2.08011 R44 2.07779 -0.00002 -0.00005 -0.00005 -0.00010 2.07769 R45 2.61397 0.00009 -0.00008 0.00023 0.00015 2.61412 R46 2.77017 0.00005 0.00001 0.00012 0.00013 2.77030 R47 2.06051 -0.00016 -0.00004 -0.00007 -0.00011 2.06040 R48 2.04583 0.00001 0.00005 -0.00004 0.00001 2.04584 A1 1.82996 0.00018 0.00046 0.00091 0.00138 1.83134 A2 1.79359 -0.00029 0.00008 -0.00038 -0.00030 1.79329 A3 1.98181 0.00009 -0.00052 -0.00032 -0.00085 1.98096 A4 1.84380 0.00017 -0.00002 0.00016 0.00013 1.84394 A5 1.92118 -0.00029 -0.00021 -0.00025 -0.00046 1.92072 A6 2.07273 0.00018 0.00029 0.00004 0.00032 2.07305 A7 1.74334 -0.00013 0.00169 -0.00048 0.00121 1.74455 A8 1.79983 0.00031 -0.00042 0.00032 -0.00010 1.79973 A9 1.96675 -0.00018 -0.00116 -0.00040 -0.00156 1.96519 A10 1.77221 -0.00008 -0.00090 -0.00063 -0.00154 1.77068 A11 2.02626 0.00007 -0.00008 0.00047 0.00039 2.02665 A12 2.10669 0.00002 0.00101 0.00054 0.00156 2.10825 A13 1.81261 -0.00009 0.00003 -0.00045 -0.00042 1.81220 A14 1.81353 0.00002 0.00031 -0.00066 -0.00035 1.81317 A15 1.89084 0.00010 -0.00002 0.00043 0.00041 1.89125 A16 1.77296 -0.00003 -0.00028 0.00073 0.00045 1.77341 A17 2.09053 0.00008 0.00022 0.00011 0.00033 2.09086 A18 2.05151 -0.00008 -0.00021 -0.00031 -0.00053 2.05099 A19 2.15437 0.00047 -0.00241 -0.00149 -0.00391 2.15047 A20 1.99138 0.00053 0.00033 0.00037 0.00069 1.99207 A21 2.08656 0.00021 -0.00066 -0.00025 -0.00091 2.08565 A22 1.90714 0.00010 0.00008 0.00073 0.00081 1.90795 A23 1.93555 0.00024 -0.00110 0.00034 -0.00076 1.93480 A24 1.92823 -0.00018 -0.00030 -0.00011 -0.00041 1.92782 A25 1.94459 0.00007 0.00003 0.00018 0.00022 1.94480 A26 1.88526 0.00002 -0.00017 0.00030 0.00014 1.88540 A27 1.89500 -0.00011 0.00003 -0.00056 -0.00053 1.89448 A28 1.91966 0.00006 -0.00007 0.00019 0.00012 1.91978 A29 2.25327 0.00031 -0.00004 0.00073 0.00070 2.25397 A30 2.18523 -0.00031 0.00003 -0.00052 -0.00049 2.18475 A31 1.82701 0.00001 0.00001 0.00007 0.00008 1.82709 A32 2.01129 -0.00002 -0.00009 0.00021 0.00012 2.01141 A33 2.12384 0.00020 -0.00007 0.00106 0.00101 2.12485 A34 2.12682 -0.00018 0.00014 -0.00086 -0.00071 2.12611 A35 2.12379 -0.00014 0.00001 -0.00045 -0.00044 2.12334 A36 1.83625 -0.00004 0.00002 -0.00003 -0.00002 1.83624 A37 1.94613 0.00043 0.00006 0.00073 0.00079 1.94692 A38 1.91515 -0.00027 -0.00091 0.00041 -0.00050 1.91465 A39 1.81496 -0.00009 0.00077 -0.00098 -0.00021 1.81475 A40 1.92259 0.00000 0.00016 0.00051 0.00067 1.92326 A41 1.95327 -0.00011 -0.00027 -0.00059 -0.00086 1.95242 A42 1.90886 0.00001 0.00019 -0.00014 0.00004 1.90891 A43 1.89781 0.00023 -0.00006 0.00054 0.00048 1.89829 A44 1.83106 -0.00002 -0.00011 -0.00024 -0.00035 1.83070 A45 1.94642 -0.00004 0.00003 0.00044 0.00047 1.94689 A46 1.99891 -0.00018 -0.00052 0.00009 -0.00043 1.99849 A47 1.88583 -0.00009 0.00030 -0.00076 -0.00046 1.88537 A48 1.90460 0.00010 0.00034 -0.00001 0.00033 1.90493 A49 1.91466 0.00013 -0.00012 0.00013 0.00001 1.91467 A50 1.85536 -0.00009 0.00007 -0.00014 -0.00007 1.85529 A51 1.87812 0.00004 0.00008 0.00033 0.00041 1.87853 A52 1.97172 -0.00003 0.00069 -0.00105 -0.00036 1.97137 A53 1.90757 -0.00004 0.00008 0.00079 0.00087 1.90844 A54 1.93357 -0.00000 -0.00082 -0.00002 -0.00084 1.93273 A55 2.00012 -0.00001 0.00006 0.00044 0.00050 2.00062 A56 1.96813 -0.00003 -0.00022 0.00053 0.00031 1.96843 A57 1.94778 0.00001 -0.00003 0.00023 0.00020 1.94798 A58 1.75836 -0.00000 0.00004 -0.00010 -0.00006 1.75831 A59 1.88589 -0.00002 0.00012 -0.00112 -0.00100 1.88489 A60 1.89187 0.00005 0.00006 -0.00011 -0.00005 1.89183 A61 1.95160 -0.00007 0.00005 -0.00081 -0.00076 1.95084 A62 1.87681 -0.00000 0.00003 0.00068 0.00072 1.87753 A63 1.94968 0.00001 0.00009 -0.00027 -0.00018 1.94951 A64 1.76004 0.00006 0.00014 -0.00030 -0.00016 1.75987 A65 1.96299 -0.00001 -0.00009 0.00020 0.00011 1.96310 A66 1.95283 0.00002 -0.00022 0.00054 0.00032 1.95314 A67 2.27060 0.00024 -0.00010 0.00081 0.00070 2.27130 A68 1.87028 -0.00006 0.00003 -0.00020 -0.00018 1.87010 A69 2.14217 -0.00018 0.00007 -0.00061 -0.00054 2.14163 A70 2.10921 0.00007 0.00006 0.00004 0.00009 2.10930 A71 2.18903 -0.00008 0.00001 -0.00015 -0.00014 2.18890 A72 1.98494 0.00001 -0.00007 0.00011 0.00005 1.98499 A73 1.91512 0.00006 -0.00000 0.00015 0.00014 1.91526 A74 2.27183 -0.00018 -0.00002 -0.00046 -0.00048 2.27135 A75 2.09623 0.00012 0.00003 0.00031 0.00034 2.09656 A76 2.20699 0.00020 0.00004 0.00047 0.00050 2.20750 A77 1.98361 -0.00009 -0.00003 -0.00015 -0.00018 1.98343 A78 2.09252 -0.00011 -0.00001 -0.00031 -0.00032 2.09220 A79 1.97611 0.00003 -0.00005 0.00002 -0.00003 1.97608 A80 2.10446 -0.00005 0.00013 -0.00025 -0.00012 2.10435 A81 2.20245 0.00003 -0.00007 0.00022 0.00014 2.20259 D1 -1.85011 0.00008 0.00694 0.00579 0.01273 -1.83738 D2 2.50889 -0.00005 0.00678 0.00545 0.01223 2.52112 D3 0.24767 -0.00011 0.00669 0.00590 0.01259 0.26026 D4 -3.13372 0.00015 0.00127 0.00105 0.00233 -3.13139 D5 -1.24603 -0.00004 0.00153 0.00104 0.00257 -1.24346 D6 1.01183 0.00010 0.00174 0.00103 0.00277 1.01460 D7 2.73379 0.00000 -0.00049 -0.00402 -0.00451 2.72928 D8 0.82001 -0.00014 -0.00102 -0.00493 -0.00595 0.81406 D9 -1.34551 -0.00001 -0.00093 -0.00475 -0.00567 -1.35118 D10 -2.65396 -0.00023 -0.00930 -0.00646 -0.01576 -2.66972 D11 -0.83137 -0.00028 -0.00987 -0.00719 -0.01706 -0.84843 D12 1.46789 -0.00013 -0.00969 -0.00652 -0.01621 1.45169 D13 -2.00901 0.00021 0.02062 0.00672 0.02734 -1.98167 D14 2.42916 -0.00006 0.02082 0.00666 0.02749 2.45665 D15 0.11016 -0.00007 0.02031 0.00614 0.02645 0.13662 D16 0.86545 0.00004 0.00379 0.00303 0.00682 0.87227 D17 2.66579 -0.00004 0.00521 0.00242 0.00763 2.67342 D18 -1.34765 -0.00001 0.00502 0.00289 0.00791 -1.33974 D19 -1.33786 -0.00003 -0.00109 0.00285 0.00175 -1.33611 D20 3.09685 0.00003 -0.00090 0.00242 0.00152 3.09837 D21 0.90249 0.00007 -0.00082 0.00294 0.00213 0.90462 D22 0.84145 0.00011 -0.00115 -0.00112 -0.00227 0.83919 D23 2.72036 0.00009 -0.00090 -0.00172 -0.00262 2.71773 D24 -1.26972 0.00001 -0.00130 -0.00138 -0.00268 -1.27240 D25 -1.78516 -0.00012 -0.00149 -0.01240 -0.01389 -1.79905 D26 2.61983 -0.00001 -0.00152 -0.01196 -0.01348 2.60635 D27 0.30309 -0.00003 -0.00141 -0.01252 -0.01393 0.28916 D28 1.36871 -0.00006 -0.00114 -0.00128 -0.00242 1.36629 D29 -0.76634 -0.00017 -0.00075 -0.00270 -0.00345 -0.76979 D30 -2.80667 -0.00001 -0.00096 -0.00220 -0.00316 -2.80983 D31 1.41725 -0.00001 -0.00154 -0.00210 -0.00364 1.41361 D32 -2.86772 -0.00004 -0.00160 -0.00156 -0.00316 -2.87089 D33 -0.73331 0.00002 -0.00171 -0.00113 -0.00285 -0.73616 D34 -1.26019 0.00003 -0.00319 -0.00230 -0.00549 -1.26568 D35 3.10636 -0.00001 -0.00339 -0.00193 -0.00532 3.10104 D36 0.95727 -0.00004 -0.00319 -0.00290 -0.00609 0.95118 D37 -2.52362 0.00008 -0.00035 -0.00096 -0.00131 -2.52493 D38 -0.37763 -0.00002 -0.00107 -0.00070 -0.00177 -0.37940 D39 1.68187 0.00006 -0.00070 -0.00063 -0.00134 1.68054 D40 2.06459 0.00004 0.00211 -0.00090 0.00120 2.06579 D41 -0.07267 0.00006 0.00130 0.00037 0.00167 -0.07100 D42 -2.14498 0.00009 0.00218 0.00030 0.00249 -2.14249 D43 0.53623 0.00001 -0.00014 -0.00207 -0.00221 0.53403 D44 -1.50523 -0.00001 0.00036 -0.00219 -0.00183 -1.50706 D45 2.65150 0.00005 0.00004 -0.00167 -0.00163 2.64988 D46 -2.83777 0.00003 -0.00007 -0.00024 -0.00031 -2.83808 D47 1.40396 0.00001 0.00043 -0.00036 0.00007 1.40402 D48 -0.72250 0.00007 0.00011 0.00016 0.00027 -0.72223 D49 -0.21186 -0.00003 0.00002 0.00073 0.00075 -0.21111 D50 2.94736 -0.00003 0.00012 0.00138 0.00150 2.94886 D51 3.12553 -0.00001 -0.00004 -0.00073 -0.00077 3.12476 D52 0.00156 -0.00000 0.00006 -0.00008 -0.00002 0.00154 D53 -2.95635 -0.00005 0.00022 -0.00176 -0.00154 -2.95789 D54 0.20354 -0.00004 -0.00036 -0.00118 -0.00154 0.20200 D55 -0.00059 0.00002 0.00027 -0.00020 0.00007 -0.00052 D56 -3.12388 0.00003 -0.00031 0.00038 0.00006 -3.12381 D57 -3.09691 -0.00002 0.00043 -0.00040 0.00002 -3.09689 D58 0.02466 -0.00002 0.00031 -0.00113 -0.00082 0.02384 D59 -0.17150 -0.00003 0.00045 0.00155 0.00200 -0.16949 D60 2.95007 -0.00003 0.00033 0.00083 0.00116 2.95123 D61 -0.04822 0.00003 -0.00025 0.00112 0.00087 -0.04735 D62 3.10548 0.00002 -0.00026 0.00082 0.00055 3.10603 D63 -2.97323 -0.00001 -0.00025 -0.00110 -0.00134 -2.97458 D64 0.18047 -0.00001 -0.00026 -0.00141 -0.00166 0.17880 D65 -3.13605 -0.00004 0.00107 -0.00102 0.00005 -3.13600 D66 0.00399 -0.00000 0.00055 0.00031 0.00086 0.00485 D67 0.03393 -0.00002 -0.00021 -0.00075 -0.00096 0.03297 D68 -3.12045 -0.00001 -0.00019 -0.00043 -0.00062 -3.12107 D69 0.00163 0.00002 0.00050 -0.00042 0.00008 0.00171 D70 -3.13465 0.00001 0.00015 -0.00034 -0.00019 -3.13484 D71 -0.00063 -0.00002 -0.00047 0.00038 -0.00009 -0.00072 D72 3.12143 -0.00003 0.00015 -0.00024 -0.00009 3.12134 D73 0.81069 0.00010 0.00144 -0.00027 0.00117 0.81186 D74 2.87722 0.00005 0.00188 -0.00102 0.00085 2.87808 D75 -1.24466 0.00000 0.00136 -0.00120 0.00016 -1.24450 D76 2.94145 0.00006 0.00044 0.00109 0.00153 2.94298 D77 -1.27521 0.00001 0.00088 0.00034 0.00122 -1.27399 D78 0.88610 -0.00004 0.00036 0.00016 0.00052 0.88662 D79 -1.21412 0.00000 0.00061 0.00086 0.00147 -1.21265 D80 0.85241 -0.00005 0.00105 0.00011 0.00116 0.85356 D81 3.01371 -0.00010 0.00053 -0.00007 0.00046 3.01417 D82 2.78888 -0.00003 0.00021 0.00162 0.00183 2.79071 D83 0.67116 0.00001 0.00043 0.00082 0.00125 0.67240 D84 -1.31085 -0.00004 0.00031 0.00137 0.00167 -1.30918 D85 -1.41495 0.00014 -0.00023 0.00218 0.00195 -1.41301 D86 2.75051 0.00018 -0.00001 0.00137 0.00136 2.75187 D87 0.76850 0.00013 -0.00014 0.00192 0.00178 0.77028 D88 0.70121 -0.00003 0.00006 0.00124 0.00130 0.70252 D89 -1.41651 0.00001 0.00028 0.00044 0.00072 -1.41580 D90 2.88466 -0.00004 0.00015 0.00099 0.00114 2.88580 D91 -1.50205 -0.00003 -0.00109 -0.00019 -0.00128 -1.50332 D92 0.48801 -0.00003 -0.00096 0.00013 -0.00084 0.48718 D93 2.57089 0.00003 -0.00118 0.00067 -0.00051 2.57038 D94 2.68038 -0.00011 -0.00139 0.00037 -0.00103 2.67935 D95 -1.61274 -0.00010 -0.00126 0.00068 -0.00059 -1.61333 D96 0.47013 -0.00005 -0.00148 0.00122 -0.00026 0.46987 D97 0.53345 -0.00004 -0.00138 0.00011 -0.00127 0.53218 D98 2.52351 -0.00003 -0.00125 0.00042 -0.00083 2.52268 D99 -1.67680 0.00002 -0.00147 0.00097 -0.00050 -1.67730 D100 -0.77823 -0.00002 0.00046 -0.00201 -0.00156 -0.77978 D101 -2.82406 0.00003 0.00033 -0.00123 -0.00091 -2.82497 D102 1.36894 0.00000 0.00045 -0.00154 -0.00109 1.36785 D103 1.36197 -0.00005 0.00044 -0.00128 -0.00084 1.36113 D104 -0.68387 0.00001 0.00031 -0.00050 -0.00019 -0.68406 D105 -2.77405 -0.00003 0.00043 -0.00080 -0.00037 -2.77442 D106 -2.94375 -0.00005 0.00061 -0.00260 -0.00199 -2.94574 D107 1.29360 0.00000 0.00048 -0.00182 -0.00135 1.29225 D108 -0.79659 -0.00003 0.00060 -0.00213 -0.00152 -0.79811 D109 -0.00203 -0.00001 -0.00035 0.00031 -0.00004 -0.00207 D110 3.13487 -0.00001 -0.00004 0.00023 0.00020 3.13507 D111 -3.12759 -0.00001 -0.00026 0.00088 0.00063 -3.12697 D112 0.00931 -0.00001 0.00006 0.00080 0.00086 0.01017 D113 -0.03139 0.00006 -0.00064 0.00097 0.00033 -0.03105 D114 3.11598 0.00005 -0.00103 0.00107 0.00004 3.11602 D115 3.11185 0.00002 -0.00009 -0.00043 -0.00052 3.11133 D116 -0.02397 0.00002 -0.00047 -0.00034 -0.00081 -0.02478 Item Value Threshold Converged? Maximum Force 0.000988 0.002500 YES RMS Force 0.000154 0.001667 YES Maximum Displacement 0.162508 0.010000 NO RMS Displacement 0.031974 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877720 0.000000 3 P 2.759955 5.257553 0.000000 4 O 1.594793 1.676157 4.089565 0.000000 5 O 1.628352 3.768753 1.659897 2.555939 0.000000 6 O 4.000609 1.601127 6.544227 2.510187 4.976989 7 O 1.582084 4.007486 3.256635 2.481902 2.558203 8 O 3.148614 1.588644 5.615586 2.557715 4.418358 9 O 3.291373 5.370522 1.586292 4.622140 2.555488 10 O 4.060918 6.205286 1.588254 5.100006 2.557990 11 O 8.529652 6.879186 10.402302 7.031251 8.805234 12 O 7.175253 5.583220 8.645062 5.774429 7.080688 13 O 4.946262 3.703744 6.996276 3.477425 5.388967 14 O 1.496661 3.130634 3.158489 2.585910 2.561738 15 O 3.592371 1.472806 5.363487 2.622177 3.916816 16 O 3.068292 5.903628 1.486686 4.517316 2.553459 17 O 8.983940 8.519574 11.272611 8.083171 10.079109 18 N 6.624104 5.720547 8.689951 5.322246 7.207788 19 N 5.517206 4.506699 8.035825 4.291381 6.602085 20 N 7.100052 6.484585 9.594586 6.193037 8.365918 21 N 8.315649 7.690995 10.359471 7.186129 9.011967 22 C 5.140760 2.637212 7.457994 3.573687 5.821970 23 C 6.268923 5.097704 8.203061 4.857106 6.640540 24 C 5.215867 3.316230 7.215275 3.667188 5.558839 25 C 7.239911 5.508455 9.255427 5.708667 7.630438 26 C 6.736089 4.789300 8.594867 5.205262 6.956067 27 C 6.373586 5.500674 8.678642 5.139289 7.241469 28 C 7.889318 7.319707 10.238947 6.917066 8.982978 29 C 7.487709 6.812902 9.733986 6.375843 8.385235 30 C 6.002509 5.203613 8.587263 5.001585 7.286417 31 C 7.836394 7.108541 9.768056 6.623269 8.358830 32 H 2.126262 4.852675 2.784656 3.327583 2.614895 33 H 2.684480 2.149560 4.944225 2.639348 3.961950 34 H 4.544638 6.817118 2.144287 5.559500 3.092297 35 H 2.859796 4.775363 2.138653 4.182521 2.622310 36 H 8.998787 7.395770 10.973755 7.508630 9.386622 37 H 7.132465 5.491125 8.438581 5.795895 6.908885 38 H 4.693648 3.508624 7.247916 3.364113 5.757794 39 H 5.516348 2.782258 7.681297 4.044948 6.082080 40 H 5.944575 3.481766 8.389857 4.383718 6.763953 41 H 6.586567 5.720604 8.208436 5.293487 6.713185 42 H 4.765823 3.096992 6.473498 3.344398 4.840387 43 H 7.360472 5.419681 9.601950 5.797083 7.964663 44 H 7.333273 5.060949 9.254040 5.783529 7.610620 45 H 5.603424 4.775912 8.270933 4.713608 7.027177 46 H 8.427725 7.729891 10.165301 7.221783 8.770663 6 7 8 9 10 6 O 0.000000 7 O 4.698215 0.000000 8 O 2.469309 4.161039 0.000000 9 O 6.855571 4.185019 5.456959 0.000000 10 O 7.462062 4.571254 6.823206 2.460251 0.000000 11 O 5.662214 8.726758 8.120396 11.229230 10.686191 12 O 4.904545 7.734159 7.079288 9.353565 8.701239 13 O 2.763104 5.160216 4.977546 7.818968 7.538600 14 O 4.475318 2.650048 2.746116 2.950733 4.585850 15 O 2.609407 4.963820 2.662448 5.303601 6.011533 16 O 7.011674 2.813991 6.085535 2.659023 2.629511 17 O 7.268689 8.154694 8.710455 12.218935 12.258634 18 N 4.509014 6.343350 6.696927 9.688223 9.278185 19 N 3.223423 5.227916 4.962315 8.794932 9.002220 20 N 5.302547 6.447147 6.494224 10.358766 10.715525 21 N 6.424154 7.703660 8.430400 11.451486 11.013813 22 C 1.450538 5.876416 3.739531 7.807175 8.152556 23 C 4.003928 6.300878 6.322020 9.128765 8.640870 24 C 2.462922 5.823637 4.722709 7.805713 7.679354 25 C 4.264091 7.496091 6.723056 10.017512 9.664604 26 C 3.828577 7.295301 6.155690 9.212232 8.901999 27 C 4.211865 5.973757 6.178991 9.597656 9.482315 28 C 6.062360 7.163644 7.570602 11.151180 11.220610 29 C 5.525538 6.881000 7.364385 10.719872 10.555641 30 C 4.029899 5.538322 5.255305 9.277549 9.710793 31 C 5.896034 7.391547 8.056401 10.866102 10.288339 32 H 5.652412 0.990545 4.969662 3.845498 4.100011 33 H 3.317625 3.772860 0.988993 4.652730 6.239166 34 H 7.957775 4.756934 7.481659 3.282656 0.972834 35 H 6.280955 3.887361 4.649881 0.983420 3.308069 36 H 6.066568 9.067260 8.529813 11.836583 11.334158 37 H 5.041064 7.863126 7.018018 9.036821 8.404860 38 H 2.267397 4.626056 4.089759 7.937007 8.203535 39 H 2.090254 6.478548 3.836521 7.844974 8.306036 40 H 2.015600 6.517192 4.297406 8.759424 9.149246 41 H 4.835466 6.575538 7.049479 9.243442 8.462890 42 H 2.804874 5.550207 4.652125 7.036511 6.802868 43 H 3.983980 7.606453 6.437341 10.276246 10.164179 44 H 4.081353 8.024664 6.323586 9.720435 9.585685 45 H 3.762502 5.245313 4.531861 8.805545 9.504349 46 H 6.585010 8.027897 8.807001 11.315194 10.530895 11 12 13 14 15 11 O 0.000000 12 O 2.698833 0.000000 13 O 3.606203 3.087978 0.000000 14 O 9.587981 8.195565 6.056155 0.000000 15 O 7.044252 5.271192 4.230570 3.754514 0.000000 16 O 10.817094 9.350015 7.345626 3.555050 6.324404 17 O 7.129035 8.820909 6.456440 9.842742 9.752388 18 N 3.207563 4.307080 2.333127 7.790888 6.479114 19 N 5.052561 5.694459 2.863053 6.368966 5.681619 20 N 6.781992 7.929981 5.198162 7.787825 7.806197 21 N 4.549126 6.327201 4.565918 9.466270 8.608001 22 C 4.555703 3.757860 2.430866 5.713686 2.969596 23 C 2.480511 2.885424 1.419524 7.434399 5.568061 24 C 3.650478 2.452357 1.444656 6.111320 3.426764 25 C 1.402176 2.379983 2.350370 8.243530 5.773795 26 C 2.447360 1.413378 2.394934 7.644180 4.702808 27 C 4.279535 5.360837 2.859296 7.404297 6.513225 28 C 6.282575 7.774372 5.295006 8.759413 8.538465 29 C 4.958891 6.465462 4.188049 8.515668 7.877939 30 C 6.267118 7.057874 4.220672 6.666425 6.526990 31 C 3.478511 5.107944 3.659204 9.055105 7.855589 32 H 9.532822 8.452092 5.999917 2.996440 5.673772 33 H 8.899411 7.725244 5.599208 1.901584 3.029997 34 H 10.829040 8.937171 7.753333 5.240170 6.715470 35 H 11.006835 9.241716 7.544242 2.143873 4.833951 36 H 0.970349 3.651957 4.059866 10.059348 7.708814 37 H 3.608987 0.969804 3.625872 8.065388 4.929243 38 H 5.051644 5.209474 2.279375 5.532029 4.672273 39 H 5.123693 3.984739 3.370835 5.898147 2.636886 40 H 4.266172 4.130104 2.788348 6.486013 3.981559 41 H 2.621091 2.715194 2.088176 7.859898 6.040847 42 H 4.416709 2.550213 2.060474 5.674961 2.858296 43 H 2.077172 3.316584 2.700192 8.238224 5.843525 44 H 2.893385 2.086992 3.310027 8.079051 4.841199 45 H 6.989787 7.508948 4.640152 6.048220 6.173017 46 H 3.248433 4.924218 4.100772 9.709737 8.325926 16 17 18 19 20 16 O 0.000000 17 O 10.788829 0.000000 18 N 8.721297 4.605996 0.000000 19 N 7.962912 4.077923 2.489531 0.000000 20 N 9.217266 2.306714 4.098028 2.382727 0.000000 21 N 10.133304 3.064240 2.255965 3.570303 3.771304 22 C 8.054594 7.560256 4.230243 3.637131 5.854980 23 C 8.471584 6.014328 1.450456 3.182959 5.241819 24 C 7.819968 7.588000 3.526475 3.822003 6.187392 25 C 9.674284 6.659417 2.518748 3.919909 5.904157 26 C 9.230017 7.940591 3.689277 4.645661 6.873252 27 C 8.580805 3.605512 1.374525 1.370851 2.739251 28 C 9.849580 1.217108 3.610534 2.862109 1.432305 29 C 9.480988 2.387124 2.219059 2.417057 2.427072 30 C 8.345803 3.470365 3.658977 1.381308 1.286789 31 C 9.694059 4.274219 1.396402 3.546462 4.501530 32 H 1.977394 8.862618 7.138722 6.147925 7.258028 33 H 5.393966 9.263546 7.336482 5.622566 7.053118 34 H 2.681223 12.234924 9.320812 9.194798 10.833302 35 H 2.989446 11.767826 9.414726 8.306846 9.809915 36 H 11.284437 6.503053 3.087335 4.962002 6.400760 37 H 9.279827 9.655532 5.156132 6.319949 8.623963 38 H 7.308234 5.081899 2.801485 1.014228 3.280241 39 H 8.439880 8.600580 5.257696 4.700808 6.856685 40 H 8.879920 6.951992 4.001684 3.294476 5.319019 41 H 8.489702 6.632241 2.071244 4.115536 6.077132 42 H 7.223469 8.456603 4.322633 4.622551 7.004309 43 H 9.971850 6.153070 2.651704 3.455601 5.284815 44 H 9.968504 8.502444 4.539151 5.221060 7.367599 45 H 8.047123 4.363599 4.542572 2.074788 2.059681 46 H 10.148741 5.194976 2.158640 4.539803 5.580475 21 22 23 24 25 21 N 0.000000 22 C 6.280206 0.000000 23 C 3.630727 3.413125 0.000000 24 C 5.754534 1.527723 2.346176 0.000000 25 C 4.364364 3.216325 1.543668 2.375542 0.000000 26 C 5.764764 2.563465 2.371249 1.547237 1.535071 27 C 2.263081 4.271389 2.551511 4.025800 3.416257 28 C 2.584508 6.368966 4.966792 6.413129 5.655926 29 C 1.383844 5.603376 3.634683 5.367299 4.401116 30 C 4.075114 4.678681 4.535395 5.109136 5.199849 31 C 1.304843 5.571607 2.527342 4.806632 3.335507 32 H 8.421220 6.802146 7.097162 6.670662 8.343664 33 H 9.040646 4.600933 6.978206 5.427976 7.505611 34 H 10.940759 8.629252 8.753616 8.036281 9.872227 35 H 11.167770 7.324173 8.902358 7.498890 9.736510 36 H 3.969467 5.060710 2.813797 4.308870 1.936417 37 H 7.241693 3.899239 3.710879 2.717877 3.232887 38 H 4.349140 2.829582 3.031009 3.088609 3.765213 39 H 7.322451 1.093469 4.317614 2.164018 3.903283 40 H 5.835946 1.092320 3.425177 2.184051 2.981646 41 H 3.961059 4.239892 1.096415 2.924224 2.166832 42 H 6.577718 2.154646 3.080921 1.095384 3.283773 43 H 4.273208 2.986281 2.155108 2.692645 1.100745 44 H 6.502382 2.652002 3.348884 2.214391 2.196513 45 H 5.158272 4.656441 5.215065 5.341187 5.813715 46 H 2.131493 6.109861 2.802168 5.140742 3.479016 26 27 28 29 30 26 C 0.000000 27 C 4.491140 0.000000 28 C 6.853927 2.469463 0.000000 29 C 5.666687 1.383331 1.465980 0.000000 30 C 5.956962 2.324315 2.375295 2.708935 0.000000 31 C 4.694267 2.193714 3.577555 2.136595 4.444430 32 H 8.119657 6.819823 7.928976 7.660875 6.424304 33 H 6.910126 6.822905 8.147628 7.977607 5.853583 34 H 9.211203 9.567671 11.246125 10.562640 9.903753 35 H 8.955847 9.214668 10.693154 10.343621 8.708279 36 H 3.262960 4.048671 5.764375 4.484086 6.055366 37 H 1.951943 6.134232 8.573567 7.305755 7.668712 38 H 4.159274 2.090675 3.866740 3.332149 2.100921 39 H 2.919008 5.353720 7.418220 6.673333 5.668538 40 H 2.756747 3.896313 5.804855 5.117874 4.237890 41 H 2.767407 3.353314 5.664174 4.257719 5.444409 42 H 2.189525 4.873326 7.272612 6.223992 5.881689 43 H 2.152776 3.127478 5.148678 4.073012 4.597359 44 H 1.099468 5.193973 7.429774 6.339143 6.436885 45 H 6.351919 3.284169 3.368950 3.797689 1.090318 46 H 4.790303 3.222464 4.606053 3.194166 5.509168 31 32 33 34 35 31 C 0.000000 32 H 8.113791 0.000000 33 H 8.676467 4.451461 0.000000 34 H 10.230718 4.181722 6.925973 0.000000 35 H 10.640454 3.708777 3.788531 4.112366 0.000000 36 H 3.062513 9.886797 9.328179 11.446399 11.581797 37 H 6.032129 8.547086 7.620825 8.705699 8.952614 38 H 4.072709 5.583526 4.764094 8.464490 7.443325 39 H 6.572026 7.366749 4.684472 8.871976 7.351438 40 H 5.256662 7.478867 5.229050 9.594543 8.230551 41 H 2.708074 7.270500 7.622756 8.486726 9.132293 42 H 5.574100 6.311731 5.218544 7.194498 6.813146 43 H 3.513638 8.514000 7.292559 10.422363 9.895822 44 H 5.515768 8.878278 7.142293 9.972896 9.406227 45 H 5.457388 6.144187 5.100841 9.776301 8.153174 46 H 1.082612 8.697532 9.414914 10.424889 11.165681 36 37 38 39 40 36 H 0.000000 37 H 4.570517 0.000000 38 H 5.152528 5.718959 0.000000 39 H 5.716500 3.882833 3.881434 0.000000 40 H 4.603729 4.436146 2.725354 1.783601 0.000000 41 H 3.053413 3.552285 3.957567 5.044886 4.400976 42 H 5.169888 2.483516 3.789399 2.434074 3.074468 43 H 2.223101 4.059439 3.406503 3.715728 2.395908 44 H 3.651248 2.308211 4.731157 2.670046 2.689311 45 H 6.864818 8.014618 2.363060 5.538714 4.289294 46 H 2.868024 5.868495 4.953989 7.039362 5.868367 41 42 43 44 45 41 H 0.000000 42 H 3.362170 0.000000 43 H 3.049498 3.751691 0.000000 44 H 3.828285 2.801952 2.429010 0.000000 45 H 6.151513 6.025038 5.173401 6.741521 0.000000 46 H 2.592694 5.817522 3.907163 5.639446 6.503562 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.001074 -0.780296 0.215570 2 15 0 1.324076 0.881706 1.860774 3 15 0 5.248151 -0.486407 -1.359748 4 8 0 1.625379 -0.017723 0.478839 5 8 0 3.772383 0.119447 -0.901154 6 8 0 -0.270540 0.755640 1.930887 7 8 0 2.535164 -2.090257 -0.539359 8 8 0 1.769528 -0.095654 3.031299 9 8 0 6.203605 -0.114181 -0.149426 10 8 0 5.743511 0.524127 -2.480459 11 8 0 -4.557678 2.969910 -1.031903 12 8 0 -2.097660 4.068526 -1.190168 13 8 0 -1.509801 1.113705 -0.512628 14 8 0 3.850927 -0.917929 1.439825 15 8 0 1.863153 2.249588 1.774437 16 8 0 5.069437 -1.910025 -1.749119 17 8 0 -5.366179 -4.042094 -0.031268 18 7 0 -3.428060 -0.027932 -1.191179 19 7 0 -2.468934 -1.277072 0.736901 20 7 0 -3.542677 -3.352718 1.201831 21 7 0 -5.055513 -1.500152 -1.713999 22 6 0 -1.089665 1.936748 1.735747 23 6 0 -2.764103 1.261275 -1.160701 24 6 0 -1.208613 2.299013 0.256371 25 6 0 -3.505524 2.344254 -0.348073 26 6 0 -2.350350 3.303500 -0.028910 27 6 0 -3.345424 -1.067855 -0.296165 28 6 0 -4.507972 -3.199362 0.154841 29 6 0 -4.344235 -1.967465 -0.622794 30 6 0 -2.632591 -2.468626 1.416187 31 6 0 -4.496404 -0.363086 -2.025595 32 1 0 3.288309 -2.444254 -1.076610 33 1 0 2.672706 -0.460697 2.860653 34 1 0 5.632479 0.149241 -3.371267 35 1 0 5.787417 -0.363062 0.706121 36 1 0 -5.334857 2.391104 -0.981362 37 1 0 -1.393829 4.705795 -0.992609 38 1 0 -1.646710 -0.697210 0.864831 39 1 0 -0.667502 2.774955 2.296874 40 1 0 -2.055300 1.662214 2.166262 41 1 0 -2.645064 1.606082 -2.194657 42 1 0 -0.249539 2.690622 -0.099563 43 1 0 -3.848304 1.888030 0.593202 44 1 0 -2.574805 3.941943 0.837600 45 1 0 -1.900453 -2.624070 2.209033 46 1 0 -4.778301 0.284387 -2.846181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1809154 0.0671147 0.0599225 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4130.3748467079 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50695871 A.U. after 12 cycles Convg = 0.7365D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000741802 RMS 0.000107742 Step number 74 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.24D+00 RLast= 6.82D-02 DXMaxT set to 5.24D-01 Eigenvalues --- -0.06421 0.00182 0.00291 0.00418 0.00503 Eigenvalues --- 0.00528 0.00687 0.00790 0.01029 0.01187 Eigenvalues --- 0.01305 0.01348 0.01521 0.01940 0.02165 Eigenvalues --- 0.02282 0.02345 0.02461 0.02560 0.02779 Eigenvalues --- 0.02867 0.03040 0.03329 0.03641 0.04301 Eigenvalues --- 0.04451 0.04833 0.04984 0.05327 0.05466 Eigenvalues --- 0.05485 0.05569 0.05624 0.05898 0.05915 Eigenvalues --- 0.06044 0.06776 0.07497 0.07663 0.07953 Eigenvalues --- 0.08542 0.09861 0.11973 0.12659 0.13208 Eigenvalues --- 0.13736 0.13976 0.14647 0.14869 0.15237 Eigenvalues --- 0.15368 0.15548 0.15916 0.15955 0.15990 Eigenvalues --- 0.16061 0.16124 0.16148 0.16257 0.16563 Eigenvalues --- 0.16998 0.17156 0.17299 0.17718 0.18381 Eigenvalues --- 0.19769 0.20429 0.20863 0.21712 0.21921 Eigenvalues --- 0.22694 0.22990 0.23777 0.24018 0.24781 Eigenvalues --- 0.24913 0.25001 0.25258 0.25514 0.26504 Eigenvalues --- 0.27185 0.27702 0.27923 0.28705 0.30093 Eigenvalues --- 0.32613 0.33937 0.34085 0.34199 0.34260 Eigenvalues --- 0.34313 0.34429 0.34844 0.37943 0.38614 Eigenvalues --- 0.39909 0.40448 0.41702 0.42319 0.44158 Eigenvalues --- 0.45331 0.45620 0.49390 0.50846 0.51099 Eigenvalues --- 0.51428 0.51518 0.54467 0.54949 0.56021 Eigenvalues --- 0.56655 0.58242 0.58461 0.61352 0.63347 Eigenvalues --- 0.66053 0.66378 0.71565 0.75296 0.77190 Eigenvalues --- 0.79052 0.81221 0.88207 0.91845 0.95083 Eigenvalues --- 0.95472 0.97110 0.99109 1.00208 1.00286 Eigenvalues --- 1.02111 1.158361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.064208 Eigenvector: 1 R1 0.00471 R2 -0.03590 R3 0.01703 R4 0.01186 R5 0.03491 R6 0.01347 R7 -0.00996 R8 -0.00160 R9 0.02732 R10 -0.00234 R11 0.00275 R12 -0.00580 R13 -0.03028 R14 -0.02396 R15 0.01284 R16 0.00809 R17 0.00046 R18 0.00664 R19 -0.00295 R20 0.00943 R21 -0.00005 R22 0.01238 R23 -0.01613 R24 0.00085 R25 -0.02089 R26 0.00549 R27 -0.00045 R28 0.00267 R29 -0.00567 R30 0.00080 R31 0.00994 R32 0.00275 R33 0.00708 R34 -0.00157 R35 0.00332 R36 0.00351 R37 0.00142 R38 -0.01060 R39 -0.00156 R40 0.00815 R41 -0.00222 R42 0.00755 R43 -0.01180 R44 -0.00049 R45 -0.00516 R46 0.00113 R47 0.00238 R48 0.00186 A1 0.03436 A2 -0.03152 A3 -0.00399 A4 0.01711 A5 0.02972 A6 -0.03878 A7 -0.04944 A8 0.00036 A9 0.03158 A10 0.00781 A11 0.02243 A12 -0.02158 A13 -0.00746 A14 -0.00221 A15 -0.01731 A16 -0.01437 A17 0.03006 A18 0.00664 A19 -0.07562 A20 0.00954 A21 -0.01710 A22 -0.01770 A23 0.00461 A24 -0.01512 A25 0.00218 A26 -0.00592 A27 -0.00072 A28 -0.00901 A29 -0.00970 A30 0.01550 A31 0.00117 A32 0.00512 A33 -0.00229 A34 -0.00929 A35 -0.00198 A36 0.00203 A37 0.00136 A38 0.00772 A39 0.00719 A40 0.00328 A41 -0.01268 A42 -0.00665 A43 -0.03173 A44 0.00425 A45 0.00001 A46 0.02888 A47 0.02196 A48 -0.02432 A49 0.00738 A50 0.00609 A51 -0.01295 A52 -0.03636 A53 0.02142 A54 0.01462 A55 -0.01196 A56 -0.00155 A57 -0.00669 A58 -0.01045 A59 0.01580 A60 0.01688 A61 0.00692 A62 -0.02449 A63 -0.00507 A64 0.00482 A65 0.00700 A66 0.01061 A67 -0.00119 A68 0.00030 A69 0.00065 A70 -0.00357 A71 0.00168 A72 0.00189 A73 -0.00157 A74 0.00386 A75 -0.00256 A76 -0.00443 A77 0.01118 A78 -0.00699 A79 -0.00189 A80 0.01126 A81 -0.00910 D1 0.24002 D2 0.22131 D3 0.29684 D4 -0.15778 D5 -0.17305 D6 -0.18997 D7 0.17528 D8 0.14383 D9 0.11683 D10 -0.24634 D11 -0.25213 D12 -0.25789 D13 -0.14121 D14 -0.13061 D15 -0.12498 D16 -0.12784 D17 -0.17791 D18 -0.15578 D19 0.02528 D20 0.04397 D21 0.04678 D22 0.02792 D23 0.01871 D24 0.03778 D25 0.06227 D26 0.07558 D27 0.04255 D28 -0.05931 D29 -0.06976 D30 -0.06940 D31 0.08144 D32 0.05887 D33 0.07484 D34 0.01985 D35 0.02404 D36 0.03071 D37 -0.06836 D38 -0.04872 D39 -0.07517 D40 0.01341 D41 0.04936 D42 0.03571 D43 -0.03450 D44 -0.03584 D45 -0.04004 D46 0.01153 D47 0.01020 D48 0.00600 D49 0.01361 D50 0.02839 D51 -0.02708 D52 -0.01230 D53 -0.03003 D54 -0.04506 D55 0.00499 D56 -0.01004 D57 0.06105 D58 0.04425 D59 0.02719 D60 0.01039 D61 -0.04676 D62 -0.02250 D63 -0.01382 D64 0.01044 D65 -0.00589 D66 -0.00978 D67 0.03063 D68 0.00512 D69 -0.01241 D70 0.05265 D71 0.00448 D72 0.02078 D73 -0.14456 D74 -0.15504 D75 -0.14582 D76 -0.13152 D77 -0.14199 D78 -0.13278 D79 -0.14637 D80 -0.15685 D81 -0.14763 D82 0.00882 D83 0.02352 D84 0.00389 D85 -0.01132 D86 0.00338 D87 -0.01625 D88 0.01871 D89 0.03341 D90 0.01378 D91 -0.00898 D92 -0.03181 D93 -0.01339 D94 -0.00079 D95 -0.02362 D96 -0.00520 D97 -0.01333 D98 -0.03616 D99 -0.01774 D100 0.02995 D101 0.02930 D102 0.01358 D103 0.00844 D104 0.00779 D105 -0.00793 D106 0.02724 D107 0.02659 D108 0.01087 D109 0.01573 D110 -0.04175 D111 0.02919 D112 -0.02830 D113 -0.06586 D114 0.00494 D115 -0.06176 D116 0.00904 Cosine: 0.437 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.46327 -0.50264 -0.27697 0.24134 0.08402 DIIS coeff's: 0.05245 -0.06148 Cosine: 0.977 > 0.500 Length: 1.110 GDIIS step was calculated using 7 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00951734 RMS(Int)= 0.00002800 Iteration 2 RMS(Cart)= 0.00004351 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01372 -0.00013 -0.00033 -0.00016 -0.00048 3.01324 R2 3.07714 0.00028 0.00026 0.00039 0.00065 3.07779 R3 2.98971 0.00010 -0.00005 0.00011 0.00006 2.98977 R4 2.82828 -0.00001 0.00023 -0.00005 0.00019 2.82847 R5 3.16748 0.00074 0.00107 0.00085 0.00192 3.16940 R6 3.02569 0.00048 0.00097 0.00013 0.00111 3.02680 R7 3.00210 -0.00047 -0.00110 -0.00023 -0.00133 3.00077 R8 2.78320 -0.00001 0.00001 -0.00005 -0.00004 2.78316 R9 3.13675 -0.00022 -0.00002 -0.00056 -0.00058 3.13617 R10 2.99766 -0.00004 0.00015 0.00007 0.00022 2.99788 R11 3.00137 -0.00012 -0.00002 -0.00009 -0.00012 3.00125 R12 2.80943 -0.00013 -0.00016 -0.00002 -0.00018 2.80925 R13 2.74112 0.00050 -0.00008 0.00065 0.00057 2.74169 R14 1.87186 -0.00029 -0.00033 -0.00017 -0.00050 1.87136 R15 1.86893 0.00002 0.00046 -0.00016 0.00030 1.86922 R16 1.85840 -0.00005 -0.00019 0.00009 -0.00010 1.85829 R17 1.83839 -0.00006 -0.00007 -0.00006 -0.00013 1.83826 R18 2.64973 -0.00002 0.00009 -0.00021 -0.00013 2.64960 R19 1.83369 0.00000 0.00005 -0.00000 0.00005 1.83375 R20 2.67090 0.00013 0.00014 0.00019 0.00033 2.67123 R21 1.83266 -0.00000 -0.00001 -0.00001 -0.00002 1.83264 R22 2.68251 -0.00016 -0.00028 -0.00034 -0.00062 2.68189 R23 2.73000 0.00002 0.00002 0.00001 0.00003 2.73004 R24 2.30000 0.00001 -0.00004 0.00003 -0.00001 2.29999 R25 2.74096 -0.00001 -0.00004 0.00012 0.00008 2.74104 R26 2.59748 -0.00018 -0.00014 -0.00026 -0.00040 2.59708 R27 2.63882 -0.00006 -0.00006 -0.00006 -0.00012 2.63870 R28 2.59053 0.00005 0.00015 0.00003 0.00019 2.59072 R29 2.61029 -0.00010 -0.00009 -0.00019 -0.00028 2.61001 R30 1.91661 -0.00002 -0.00002 -0.00004 -0.00006 1.91655 R31 2.70667 -0.00009 -0.00004 -0.00013 -0.00017 2.70650 R32 2.43168 0.00009 0.00005 0.00011 0.00015 2.43183 R33 2.61509 -0.00012 -0.00017 -0.00017 -0.00034 2.61475 R34 2.46580 0.00005 0.00006 0.00008 0.00014 2.46594 R35 2.88698 0.00012 0.00001 0.00008 0.00009 2.88707 R36 2.06636 -0.00001 -0.00002 -0.00001 -0.00003 2.06632 R37 2.06419 0.00001 0.00008 -0.00004 0.00004 2.06423 R38 2.91711 0.00006 0.00015 0.00017 0.00032 2.91743 R39 2.07192 0.00004 0.00006 0.00007 0.00013 2.07206 R40 2.92385 0.00006 0.00029 0.00013 0.00042 2.92428 R41 2.06998 -0.00004 -0.00006 -0.00007 -0.00013 2.06985 R42 2.90086 -0.00016 -0.00018 -0.00054 -0.00072 2.90015 R43 2.08011 0.00003 0.00010 0.00007 0.00017 2.08028 R44 2.07769 -0.00001 -0.00007 0.00000 -0.00007 2.07763 R45 2.61412 0.00002 0.00002 0.00008 0.00011 2.61423 R46 2.77030 0.00005 0.00005 0.00013 0.00018 2.77048 R47 2.06040 -0.00012 -0.00010 -0.00014 -0.00024 2.06016 R48 2.04584 0.00001 0.00001 0.00001 0.00001 2.04585 A1 1.83134 0.00016 0.00092 0.00065 0.00156 1.83290 A2 1.79329 -0.00024 -0.00002 -0.00047 -0.00049 1.79280 A3 1.98096 0.00006 -0.00052 0.00009 -0.00043 1.98053 A4 1.84394 0.00010 0.00028 -0.00031 -0.00003 1.84391 A5 1.92072 -0.00022 -0.00041 -0.00065 -0.00105 1.91966 A6 2.07305 0.00016 -0.00005 0.00071 0.00065 2.07370 A7 1.74455 -0.00002 0.00015 -0.00003 0.00012 1.74467 A8 1.79973 0.00011 0.00014 -0.00019 -0.00006 1.79968 A9 1.96519 -0.00010 -0.00081 -0.00016 -0.00096 1.96423 A10 1.77068 -0.00011 -0.00006 -0.00031 -0.00037 1.77031 A11 2.02665 0.00013 -0.00023 0.00072 0.00050 2.02715 A12 2.10825 -0.00001 0.00078 -0.00010 0.00068 2.10893 A13 1.81220 -0.00011 -0.00026 -0.00045 -0.00071 1.81149 A14 1.81317 0.00001 0.00017 0.00002 0.00019 1.81337 A15 1.89125 0.00013 -0.00016 0.00049 0.00032 1.89157 A16 1.77341 0.00005 -0.00028 0.00050 0.00022 1.77363 A17 2.09086 -0.00001 0.00062 -0.00024 0.00038 2.09124 A18 2.05099 -0.00008 -0.00015 -0.00033 -0.00048 2.05051 A19 2.15047 0.00017 -0.00033 -0.00053 -0.00086 2.14961 A20 1.99207 0.00044 0.00070 0.00043 0.00114 1.99321 A21 2.08565 0.00037 -0.00048 0.00114 0.00066 2.08631 A22 1.90795 0.00010 0.00088 0.00014 0.00102 1.90897 A23 1.93480 0.00006 0.00074 -0.00046 0.00028 1.93508 A24 1.92782 -0.00008 -0.00036 -0.00036 -0.00071 1.92711 A25 1.94480 0.00002 0.00045 -0.00022 0.00022 1.94503 A26 1.88540 -0.00001 0.00005 -0.00010 -0.00005 1.88535 A27 1.89448 -0.00004 -0.00031 -0.00001 -0.00032 1.89416 A28 1.91978 0.00002 0.00007 0.00014 0.00021 1.91999 A29 2.25397 0.00003 0.00013 0.00030 0.00043 2.25440 A30 2.18475 -0.00007 -0.00023 -0.00012 -0.00034 2.18441 A31 1.82709 0.00005 0.00004 0.00018 0.00023 1.82732 A32 2.01141 -0.00003 -0.00009 -0.00001 -0.00009 2.01132 A33 2.12485 0.00010 0.00059 0.00050 0.00109 2.12594 A34 2.12611 -0.00006 -0.00068 0.00000 -0.00067 2.12544 A35 2.12334 -0.00007 -0.00026 -0.00022 -0.00047 2.12287 A36 1.83624 -0.00002 -0.00004 0.00003 -0.00001 1.83623 A37 1.94692 0.00040 0.00084 0.00085 0.00169 1.94862 A38 1.91465 -0.00023 -0.00037 -0.00075 -0.00112 1.91353 A39 1.81475 -0.00008 -0.00006 0.00011 0.00005 1.81480 A40 1.92326 -0.00001 0.00029 -0.00007 0.00022 1.92348 A41 1.95242 -0.00012 -0.00057 -0.00005 -0.00062 1.95180 A42 1.90891 0.00002 -0.00018 -0.00011 -0.00029 1.90862 A43 1.89829 0.00004 0.00032 -0.00009 0.00023 1.89852 A44 1.83070 0.00001 -0.00013 0.00014 0.00001 1.83072 A45 1.94689 0.00001 0.00034 0.00027 0.00061 1.94750 A46 1.99849 -0.00009 -0.00026 -0.00058 -0.00084 1.99765 A47 1.88537 -0.00002 -0.00043 -0.00015 -0.00058 1.88478 A48 1.90493 0.00005 0.00019 0.00044 0.00063 1.90556 A49 1.91467 0.00008 0.00035 0.00020 0.00054 1.91521 A50 1.85529 -0.00005 -0.00012 -0.00028 -0.00040 1.85489 A51 1.87853 -0.00000 0.00014 -0.00014 -0.00000 1.87853 A52 1.97137 -0.00004 -0.00054 0.00013 -0.00041 1.97096 A53 1.90844 0.00001 0.00052 0.00019 0.00070 1.90914 A54 1.93273 0.00000 -0.00033 -0.00011 -0.00044 1.93228 A55 2.00062 -0.00000 0.00019 0.00019 0.00037 2.00099 A56 1.96843 -0.00001 0.00010 -0.00013 -0.00003 1.96840 A57 1.94798 0.00001 0.00007 0.00030 0.00037 1.94835 A58 1.75831 -0.00001 -0.00007 -0.00001 -0.00007 1.75823 A59 1.88489 -0.00000 -0.00038 -0.00020 -0.00058 1.88431 A60 1.89183 0.00001 0.00006 -0.00021 -0.00014 1.89168 A61 1.95084 0.00001 -0.00035 0.00015 -0.00019 1.95065 A62 1.87753 -0.00001 0.00031 -0.00006 0.00025 1.87778 A63 1.94951 0.00000 -0.00013 0.00004 -0.00008 1.94942 A64 1.75987 0.00002 -0.00008 -0.00001 -0.00010 1.75978 A65 1.96310 -0.00001 0.00000 0.00009 0.00010 1.96320 A66 1.95314 -0.00000 0.00027 -0.00023 0.00004 1.95318 A67 2.27130 0.00006 0.00024 0.00024 0.00049 2.27179 A68 1.87010 -0.00001 -0.00005 -0.00010 -0.00014 1.86996 A69 2.14163 -0.00005 -0.00020 -0.00015 -0.00035 2.14128 A70 2.10930 0.00006 0.00011 0.00017 0.00028 2.10958 A71 2.18890 -0.00007 -0.00012 -0.00022 -0.00034 2.18856 A72 1.98499 0.00001 0.00001 0.00004 0.00005 1.98504 A73 1.91526 0.00002 0.00007 0.00003 0.00010 1.91536 A74 2.27135 -0.00006 -0.00027 -0.00012 -0.00039 2.27096 A75 2.09656 0.00004 0.00021 0.00009 0.00029 2.09685 A76 2.20750 0.00011 0.00035 0.00028 0.00063 2.20813 A77 1.98343 -0.00006 -0.00012 -0.00015 -0.00026 1.98317 A78 2.09220 -0.00005 -0.00024 -0.00013 -0.00037 2.09183 A79 1.97608 -0.00003 -0.00002 -0.00015 -0.00018 1.97591 A80 2.10435 -0.00003 -0.00013 -0.00021 -0.00034 2.10401 A81 2.20259 0.00007 0.00015 0.00037 0.00051 2.20311 D1 -1.83738 0.00012 0.00599 0.00322 0.00920 -1.82818 D2 2.52112 0.00005 0.00538 0.00350 0.00888 2.53000 D3 0.26026 -0.00002 0.00580 0.00290 0.00870 0.26896 D4 -3.13139 0.00005 0.00245 0.00036 0.00281 -3.12858 D5 -1.24346 -0.00012 0.00289 -0.00002 0.00286 -1.24060 D6 1.01460 0.00000 0.00274 0.00022 0.00296 1.01756 D7 2.72928 0.00001 -0.00565 0.00054 -0.00511 2.72417 D8 0.81406 -0.00010 -0.00674 0.00012 -0.00662 0.80743 D9 -1.35118 0.00000 -0.00639 0.00074 -0.00565 -1.35683 D10 -2.66972 0.00002 -0.00352 -0.00065 -0.00417 -2.67389 D11 -0.84843 -0.00007 -0.00351 -0.00103 -0.00454 -0.85296 D12 1.45169 -0.00007 -0.00295 -0.00141 -0.00436 1.44732 D13 -1.98167 0.00004 0.00755 0.00002 0.00757 -1.97410 D14 2.45665 -0.00005 0.00738 0.00030 0.00768 2.46433 D15 0.13662 -0.00004 0.00656 0.00017 0.00673 0.14334 D16 0.87227 -0.00002 -0.00305 0.00028 -0.00278 0.86949 D17 2.67342 -0.00005 -0.00287 0.00011 -0.00277 2.67066 D18 -1.33974 0.00002 -0.00264 0.00074 -0.00190 -1.34164 D19 -1.33611 0.00001 0.00090 -0.00048 0.00042 -1.33569 D20 3.09837 -0.00001 0.00123 -0.00088 0.00034 3.09872 D21 0.90462 0.00001 0.00139 -0.00076 0.00063 0.90525 D22 0.83919 0.00009 -0.00133 0.00171 0.00039 0.83957 D23 2.71773 0.00008 -0.00131 0.00177 0.00046 2.71819 D24 -1.27240 0.00001 -0.00129 0.00159 0.00030 -1.27210 D25 -1.79905 -0.00009 0.00010 -0.00462 -0.00452 -1.80357 D26 2.60635 0.00001 0.00042 -0.00431 -0.00389 2.60246 D27 0.28916 0.00004 -0.00007 -0.00418 -0.00425 0.28491 D28 1.36629 -0.00001 0.00066 -0.00246 -0.00180 1.36449 D29 -0.76979 -0.00011 -0.00002 -0.00242 -0.00245 -0.77223 D30 -2.80983 0.00002 0.00039 -0.00201 -0.00162 -2.81145 D31 1.41361 0.00001 -0.00337 -0.00089 -0.00426 1.40935 D32 -2.87089 -0.00001 -0.00326 -0.00086 -0.00412 -2.87501 D33 -0.73616 -0.00000 -0.00306 -0.00100 -0.00406 -0.74022 D34 -1.26568 0.00000 -0.00221 -0.00089 -0.00311 -1.26878 D35 3.10104 -0.00001 -0.00212 -0.00092 -0.00303 3.09801 D36 0.95118 -0.00000 -0.00259 -0.00061 -0.00320 0.94798 D37 -2.52493 0.00008 -0.00032 0.00199 0.00166 -2.52327 D38 -0.37940 -0.00000 -0.00053 0.00133 0.00080 -0.37860 D39 1.68054 0.00007 -0.00020 0.00207 0.00187 1.68240 D40 2.06579 -0.00002 -0.00012 -0.00139 -0.00151 2.06429 D41 -0.07100 0.00001 0.00040 -0.00149 -0.00109 -0.07209 D42 -2.14249 0.00004 0.00077 -0.00113 -0.00036 -2.14285 D43 0.53403 -0.00001 0.00234 -0.00349 -0.00115 0.53287 D44 -1.50706 0.00001 0.00243 -0.00325 -0.00081 -1.50787 D45 2.64988 0.00001 0.00268 -0.00331 -0.00063 2.64924 D46 -2.83808 0.00001 0.00202 -0.00107 0.00095 -2.83713 D47 1.40402 0.00002 0.00211 -0.00082 0.00129 1.40532 D48 -0.72223 0.00003 0.00236 -0.00089 0.00147 -0.72075 D49 -0.21111 0.00000 -0.00033 0.00187 0.00154 -0.20957 D50 2.94886 0.00000 -0.00012 0.00183 0.00171 2.95057 D51 3.12476 -0.00000 -0.00003 -0.00014 -0.00016 3.12460 D52 0.00154 -0.00000 0.00018 -0.00018 0.00000 0.00155 D53 -2.95789 0.00000 0.00019 -0.00128 -0.00110 -2.95899 D54 0.20200 -0.00000 0.00037 -0.00152 -0.00115 0.20085 D55 -0.00052 0.00002 -0.00005 0.00068 0.00063 0.00011 D56 -3.12381 0.00001 0.00013 0.00044 0.00058 -3.12324 D57 -3.09689 -0.00001 -0.00021 -0.00079 -0.00100 -3.09789 D58 0.02384 -0.00001 -0.00044 -0.00074 -0.00118 0.02265 D59 -0.16949 -0.00002 -0.00110 0.00166 0.00057 -0.16893 D60 2.95123 -0.00002 -0.00134 0.00171 0.00038 2.95161 D61 -0.04735 0.00001 0.00058 0.00083 0.00140 -0.04595 D62 3.10603 0.00001 0.00062 0.00048 0.00110 3.10713 D63 -2.97458 -0.00000 0.00130 -0.00170 -0.00040 -2.97497 D64 0.17880 -0.00000 0.00134 -0.00204 -0.00070 0.17811 D65 -3.13600 -0.00002 -0.00115 -0.00020 -0.00136 -3.13735 D66 0.00485 -0.00002 -0.00056 -0.00059 -0.00115 0.00369 D67 0.03297 0.00000 -0.00005 -0.00014 -0.00019 0.03278 D68 -3.12107 0.00001 -0.00010 0.00022 0.00012 -3.12095 D69 0.00171 0.00002 0.00022 0.00073 0.00095 0.00266 D70 -3.13484 0.00002 0.00034 0.00028 0.00062 -3.13423 D71 -0.00072 -0.00002 -0.00010 -0.00087 -0.00098 -0.00170 D72 3.12134 -0.00002 -0.00030 -0.00062 -0.00093 3.12042 D73 0.81186 0.00005 -0.00016 0.00079 0.00063 0.81249 D74 2.87808 0.00001 -0.00042 0.00065 0.00024 2.87831 D75 -1.24450 -0.00000 -0.00084 0.00073 -0.00010 -1.24461 D76 2.94298 0.00003 0.00015 0.00036 0.00051 2.94349 D77 -1.27399 -0.00001 -0.00011 0.00023 0.00012 -1.27387 D78 0.88662 -0.00002 -0.00053 0.00031 -0.00022 0.88640 D79 -1.21265 -0.00003 -0.00026 0.00014 -0.00012 -1.21277 D80 0.85356 -0.00007 -0.00051 0.00000 -0.00051 0.85305 D81 3.01417 -0.00008 -0.00094 0.00008 -0.00085 3.01332 D82 2.79071 0.00000 0.00069 -0.00059 0.00010 2.79081 D83 0.67240 0.00003 0.00052 -0.00052 -0.00000 0.67240 D84 -1.30918 0.00002 0.00061 -0.00022 0.00039 -1.30879 D85 -1.41301 0.00001 0.00085 -0.00094 -0.00008 -1.41309 D86 2.75187 0.00003 0.00069 -0.00087 -0.00018 2.75168 D87 0.77028 0.00003 0.00078 -0.00057 0.00021 0.77049 D88 0.70252 -0.00003 0.00026 -0.00120 -0.00094 0.70157 D89 -1.41580 -0.00001 0.00010 -0.00114 -0.00104 -1.41684 D90 2.88580 -0.00002 0.00019 -0.00083 -0.00065 2.88516 D91 -1.50332 0.00002 -0.00023 0.00115 0.00092 -1.50240 D92 0.48718 0.00002 -0.00005 0.00113 0.00108 0.48826 D93 2.57038 0.00002 0.00022 0.00089 0.00111 2.57149 D94 2.67935 -0.00002 -0.00027 0.00102 0.00075 2.68011 D95 -1.61333 -0.00003 -0.00008 0.00100 0.00091 -1.61242 D96 0.46987 -0.00002 0.00018 0.00076 0.00095 0.47082 D97 0.53218 -0.00001 -0.00030 0.00076 0.00046 0.53265 D98 2.52268 -0.00001 -0.00012 0.00074 0.00062 2.52331 D99 -1.67730 -0.00001 0.00015 0.00051 0.00066 -1.67664 D100 -0.77978 0.00001 -0.00078 -0.00035 -0.00113 -0.78091 D101 -2.82497 0.00000 -0.00047 -0.00049 -0.00096 -2.82594 D102 1.36785 0.00000 -0.00055 -0.00049 -0.00104 1.36681 D103 1.36113 0.00000 -0.00055 -0.00020 -0.00075 1.36038 D104 -0.68406 -0.00001 -0.00024 -0.00034 -0.00058 -0.68464 D105 -2.77442 -0.00001 -0.00032 -0.00033 -0.00065 -2.77508 D106 -2.94574 -0.00000 -0.00098 -0.00050 -0.00148 -2.94722 D107 1.29225 -0.00001 -0.00068 -0.00063 -0.00131 1.29094 D108 -0.79811 -0.00001 -0.00075 -0.00063 -0.00139 -0.79950 D109 -0.00207 -0.00001 -0.00026 -0.00033 -0.00059 -0.00265 D110 3.13507 -0.00002 -0.00036 0.00007 -0.00029 3.13478 D111 -3.12697 -0.00002 -0.00007 -0.00037 -0.00044 -3.12741 D112 0.01017 -0.00002 -0.00018 0.00003 -0.00015 0.01002 D113 -0.03105 0.00003 0.00116 0.00072 0.00188 -0.02917 D114 3.11602 0.00003 0.00129 0.00023 0.00152 3.11754 D115 3.11133 0.00003 0.00054 0.00113 0.00167 3.11300 D116 -0.02478 0.00003 0.00067 0.00064 0.00130 -0.02348 Item Value Threshold Converged? Maximum Force 0.000742 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.059619 0.010000 NO RMS Displacement 0.009526 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877731 0.000000 3 P 2.760997 5.255680 0.000000 4 O 1.594538 1.677174 4.090942 0.000000 5 O 1.628696 3.765446 1.659589 2.557547 0.000000 6 O 4.002363 1.601712 6.545098 2.511550 4.977127 7 O 1.582117 4.010307 3.255999 2.481245 2.558479 8 O 3.150288 1.587940 5.615477 2.557927 4.415943 9 O 3.291455 5.368982 1.586408 4.623799 2.554625 10 O 4.061698 6.200734 1.588193 5.101413 2.557889 11 O 8.524680 6.880580 10.397562 7.027801 8.802475 12 O 7.167067 5.585786 8.633722 5.769442 7.071485 13 O 4.941827 3.706321 6.993929 3.474470 5.388569 14 O 1.496759 3.130631 3.160487 2.585410 2.561162 15 O 3.589156 1.472786 5.355545 2.622192 3.907225 16 O 3.070272 5.904301 1.486593 4.518147 2.553424 17 O 8.986500 8.519201 11.283725 8.083729 10.090744 18 N 6.622041 5.721706 8.693271 5.320663 7.213348 19 N 5.519003 4.506482 8.042646 4.291773 6.609737 20 N 7.105321 6.484253 9.607095 6.195384 8.378258 21 N 8.315136 7.691555 10.366605 7.185323 9.021035 22 C 5.138641 2.638488 7.453517 3.571522 5.816826 23 C 6.264382 5.099640 8.201280 4.854099 6.641144 24 C 5.210167 3.318185 7.208311 3.662931 5.552553 25 C 7.235181 5.509659 9.250893 5.705122 7.627460 26 C 6.730091 4.791297 8.586445 5.201116 6.948796 27 C 6.373608 5.500855 8.684659 5.138618 7.248997 28 C 7.892059 7.319406 10.249625 6.917837 8.994267 29 C 7.488357 6.812898 9.741990 6.375485 8.394628 30 C 6.007724 5.203223 8.598274 5.003988 7.297326 31 C 7.834160 7.109625 9.772203 6.621623 8.365456 32 H 2.126809 4.854526 2.782862 3.326270 2.613208 33 H 2.684801 2.149233 4.943922 2.638313 3.958997 34 H 4.547305 6.814878 2.144332 5.562872 3.094358 35 H 2.858923 4.775289 2.138232 4.183767 2.620882 36 H 8.993389 7.396530 10.969281 7.504515 9.384199 37 H 7.125807 5.495422 8.427070 5.792709 6.899230 38 H 4.694948 3.508294 7.253333 3.364436 5.764089 39 H 5.513996 2.783466 7.674291 4.042783 6.073744 40 H 5.944405 3.483113 8.387666 4.382798 6.761087 41 H 6.581461 5.724157 8.206385 5.291004 6.714440 42 H 4.758605 3.100055 6.463840 3.339726 4.831277 43 H 7.356165 5.418959 9.597916 5.793022 7.961511 44 H 7.327854 5.062548 9.244388 5.779619 7.601519 45 H 5.610936 4.775221 8.283233 4.717371 7.038553 46 H 8.423800 7.730958 10.167234 7.219154 8.775535 6 7 8 9 10 6 O 0.000000 7 O 4.703844 0.000000 8 O 2.468845 4.168155 0.000000 9 O 6.855789 4.183004 5.454717 0.000000 10 O 7.460936 4.571427 6.819928 2.460517 0.000000 11 O 5.662700 8.717687 8.120355 11.228926 10.682338 12 O 4.906323 7.719041 7.081581 9.350969 8.688244 13 O 2.766213 5.151610 4.977245 7.819424 7.538368 14 O 4.475594 2.650673 2.746297 2.951160 4.586703 15 O 2.610299 4.961762 2.662326 5.298925 5.999037 16 O 7.014887 2.813751 6.090593 2.659340 2.628996 17 O 7.269091 8.162234 8.704586 12.222706 12.276396 18 N 4.510007 6.338520 6.693841 9.691105 9.286608 19 N 3.223722 5.233994 4.957467 8.797372 9.012298 20 N 5.302828 6.460657 6.488497 10.363250 10.732525 21 N 6.424642 7.702056 8.425880 11.455644 11.028053 22 C 1.450840 5.875585 3.742144 7.805346 8.144908 23 C 4.005780 6.291523 6.320898 9.129720 8.642305 24 C 2.464624 5.814952 4.724050 7.803713 7.671124 25 C 4.264704 7.488361 6.722947 10.016674 9.660518 26 C 3.829843 7.285531 6.157766 9.209960 8.891618 27 C 4.212248 5.974841 6.174542 9.600521 9.493111 28 C 6.062653 7.171341 7.564861 11.155093 11.237213 29 C 5.525804 6.883318 7.359259 10.723425 10.569713 30 C 4.030011 5.551851 5.249899 9.281485 9.725021 31 C 5.896920 7.385835 8.052913 10.869531 10.299011 32 H 5.656936 0.990279 4.977634 3.843703 4.098204 33 H 3.317031 3.777294 0.989151 4.650521 6.236233 34 H 7.959561 4.759236 7.481280 3.282071 0.972766 35 H 6.281697 3.883844 4.648468 0.983367 3.308041 36 H 6.066721 9.058296 8.528859 11.835542 11.331270 37 H 5.044017 7.849410 7.022759 9.035465 8.389842 38 H 2.267570 4.631113 4.084733 7.938909 8.211398 39 H 2.089701 6.477607 3.841332 7.841978 8.293599 40 H 2.015909 6.519781 4.300301 8.758581 9.143976 41 H 4.838601 6.562335 7.049493 9.245834 8.465360 42 H 2.807347 5.538164 4.654649 7.034164 6.791244 43 H 3.982599 7.601864 6.435670 10.274145 10.160038 44 H 4.082083 8.017104 6.326841 9.716979 9.571989 45 H 3.762270 5.264047 4.526337 8.809764 9.518493 46 H 6.585772 8.018483 8.803759 11.318027 10.539643 11 12 13 14 15 11 O 0.000000 12 O 2.699295 0.000000 13 O 3.606175 3.087201 0.000000 14 O 9.584876 8.192920 6.052691 0.000000 15 O 7.049617 5.278580 4.236824 3.754182 0.000000 16 O 10.807223 9.332334 7.338571 3.559763 6.318703 17 O 7.129708 8.820990 6.456706 9.837158 9.754223 18 N 3.207300 4.306589 2.333085 7.786402 6.483981 19 N 5.052842 5.694812 2.864227 6.364892 5.683467 20 N 6.782265 7.930496 5.199438 7.784196 7.807272 21 N 4.548958 6.326669 4.565763 9.461039 8.612059 22 C 4.554495 3.758035 2.431385 5.713617 2.972332 23 C 2.480899 2.884953 1.419195 7.430345 5.574117 24 C 3.650436 2.452527 1.444673 6.108968 3.432504 25 C 1.402110 2.380025 2.350268 8.240380 5.778627 26 C 2.446957 1.413553 2.394772 7.642180 4.708593 27 C 4.279377 5.360450 2.859505 7.399580 6.516256 28 C 6.283077 7.774563 5.295581 8.754365 8.540368 29 C 4.958973 6.465150 4.188132 8.510426 7.880797 30 C 6.266844 7.058082 4.221860 6.663404 6.527808 31 C 3.478366 5.107255 3.658818 9.050041 7.860611 32 H 9.519981 8.431805 5.988690 3.000004 5.669585 33 H 8.898175 7.726561 5.597098 1.901013 3.030952 34 H 10.825586 8.921952 7.754318 5.242470 6.704359 35 H 11.007073 9.241918 7.544271 2.143564 4.833088 36 H 0.970376 3.652017 4.058584 10.054987 7.713564 37 H 3.608465 0.969793 3.626645 8.065458 4.938286 38 H 5.052720 5.210784 2.281953 5.528124 4.674137 39 H 5.122307 3.985237 3.371353 5.899662 2.638729 40 H 4.263437 4.129321 2.788522 6.486707 3.983658 41 H 2.621958 2.715837 2.088365 7.856330 6.049463 42 H 4.416668 2.549948 2.060436 5.673127 2.866146 43 H 2.077439 3.316768 2.699535 8.234267 5.845676 44 H 2.892530 2.087059 3.310184 8.078100 4.845495 45 H 6.989217 7.509193 4.641525 6.046632 6.172680 46 H 3.248167 4.922937 4.099707 9.704208 8.331350 16 17 18 19 20 16 O 0.000000 17 O 10.800366 0.000000 18 N 8.719725 4.605629 0.000000 19 N 7.970106 4.078059 2.489713 0.000000 20 N 9.232730 2.306814 4.098243 2.383044 0.000000 21 N 10.136127 3.063451 2.255841 3.570230 3.771074 22 C 8.050987 7.560228 4.229033 3.636679 5.854998 23 C 8.463980 6.014456 1.450496 3.183707 5.242603 24 C 7.810071 7.588174 3.526048 3.822200 6.187917 25 C 9.665808 6.660252 2.518247 3.920331 5.904767 26 C 9.217936 7.941164 3.688650 4.646097 6.873922 27 C 8.584688 3.605681 1.374313 1.370950 2.739742 28 C 9.860669 1.217103 3.610491 2.862213 1.432217 29 C 9.486966 2.387001 2.218818 2.416962 2.427120 30 C 8.359877 3.470280 3.658798 1.381159 1.286869 31 C 9.692279 4.273677 1.396337 3.546606 4.501630 32 H 1.976528 8.871998 7.132134 6.154134 7.273795 33 H 5.398430 9.254836 7.331367 5.615792 7.045120 34 H 2.680198 12.259583 9.332347 9.209768 10.857153 35 H 2.989145 11.765863 9.414865 8.305931 9.809185 36 H 11.275024 6.502478 3.084650 4.961191 6.399925 37 H 9.262447 9.656315 5.156560 6.321304 8.625392 38 H 7.313912 5.081961 2.802845 1.014196 3.280174 39 H 8.434792 8.600464 5.256500 4.700199 6.856454 40 H 8.879453 6.952232 3.999469 3.294167 5.319297 41 H 8.478982 6.630889 2.070907 4.116061 6.077228 42 H 7.209904 8.456722 4.322604 4.622992 7.005082 43 H 9.966030 6.154147 2.650495 3.454991 5.284793 44 H 9.957025 8.503776 4.538562 5.221766 7.368673 45 H 8.064772 4.363404 4.542330 2.074380 2.059427 46 H 10.143035 5.194536 2.158384 4.539818 5.580595 21 22 23 24 25 21 N 0.000000 22 C 6.278940 0.000000 23 C 3.630641 3.412697 0.000000 24 C 5.754092 1.527773 2.346092 0.000000 25 C 4.364124 3.215275 1.543839 2.375329 0.000000 26 C 5.764212 2.563348 2.371016 1.547461 1.534692 27 C 2.263060 4.270253 2.551617 4.025355 3.416086 28 C 2.584198 6.368668 4.967205 6.413305 5.656595 29 C 1.383665 5.602392 3.634743 5.366972 4.401217 30 C 4.074529 4.678443 4.535866 5.109382 5.199912 31 C 1.304917 5.570376 2.527097 4.806144 3.335134 32 H 8.418873 6.799220 7.084819 6.658818 8.332679 33 H 9.033722 4.603013 6.975262 5.428272 7.504250 34 H 10.959712 8.623209 8.756331 8.028363 9.869022 35 H 11.167531 7.324488 8.902374 7.498681 9.736235 36 H 3.966855 5.059818 2.812246 4.308499 1.936346 37 H 7.241812 3.900286 3.711390 2.719203 3.232635 38 H 4.349874 2.829175 3.032971 3.089490 3.766314 39 H 7.321091 1.093452 4.317259 2.164211 3.902135 40 H 5.833815 1.092342 3.423883 2.183674 2.979418 41 H 3.959875 4.240651 1.096487 2.925465 2.167498 42 H 6.577567 2.155154 3.080885 1.095317 3.283453 43 H 4.272777 2.983940 2.154885 2.691559 1.100834 44 H 6.501955 2.652059 3.348807 2.214631 2.196178 45 H 5.157590 4.656283 5.215513 5.341468 5.813535 46 H 2.131842 6.108307 2.801339 5.139817 3.478282 26 27 28 29 30 26 C 0.000000 27 C 4.490790 0.000000 28 C 6.854391 2.469802 0.000000 29 C 5.666503 1.383389 1.466075 0.000000 30 C 5.957249 2.324202 2.374972 2.708449 0.000000 31 C 4.693560 2.193689 3.577487 2.136499 4.444139 32 H 8.105955 6.820462 7.938157 7.663333 6.439374 33 H 6.911320 6.816324 8.139311 7.970063 5.846254 34 H 9.200387 9.582983 11.269221 10.582066 9.924142 35 H 8.955941 9.214000 10.691796 10.342676 8.707843 36 H 3.262985 4.046877 5.763539 4.482409 6.054077 37 H 1.951879 6.134739 8.574526 7.306198 7.669962 38 H 4.160413 2.091355 3.866824 3.332504 2.100377 39 H 2.918918 5.352511 7.417771 6.672240 5.668058 40 H 2.755702 3.894740 5.804636 5.116505 4.237944 41 H 2.768294 3.352879 5.663483 4.256774 5.444564 42 H 2.189351 4.873166 7.272887 6.223859 5.882292 43 H 2.152406 3.126580 5.149162 4.072814 4.596452 44 H 1.099432 5.193853 7.430756 6.339285 6.437489 45 H 6.352146 3.283886 3.368454 3.797082 1.090190 46 H 4.789076 3.222305 4.606074 3.194156 5.508830 31 32 33 34 35 31 C 0.000000 32 H 8.106204 0.000000 33 H 8.670722 4.457782 0.000000 34 H 10.244772 4.181213 6.925430 0.000000 35 H 10.640478 3.706194 3.786892 4.111759 0.000000 36 H 3.059420 9.874405 9.325665 11.444499 11.580730 37 H 6.032139 8.527896 7.625131 8.687638 8.955174 38 H 4.073899 5.588287 4.757495 8.476667 7.442527 39 H 6.570772 7.363450 4.689404 8.860593 7.352237 40 H 5.254391 7.479742 5.231366 9.591510 8.231340 41 H 2.706763 7.253349 7.620827 8.489306 9.133676 42 H 5.573893 6.295870 5.220202 7.181993 6.813545 43 H 3.513125 8.506981 7.289774 10.420169 9.894059 44 H 5.515129 8.866864 7.145065 9.958852 9.406191 45 H 5.457021 6.164971 5.093812 9.796822 8.153173 46 H 1.082619 8.685323 9.409425 10.436082 11.165517 36 37 38 39 40 36 H 0.000000 37 H 4.569976 0.000000 38 H 5.152560 5.721357 0.000000 39 H 5.715804 3.884011 3.880793 0.000000 40 H 4.601776 4.435887 2.725016 1.783422 0.000000 41 H 3.051159 3.554291 3.959847 5.045959 4.400464 42 H 5.169316 2.485043 3.790622 2.434844 3.074502 43 H 2.224545 4.059074 3.405963 3.713315 2.392442 44 H 3.652038 2.306965 4.732200 2.669826 2.688739 45 H 6.863440 8.016002 2.361943 5.538257 4.289610 46 H 2.864498 5.867803 4.955076 7.037809 5.865691 41 42 43 44 45 41 H 0.000000 42 H 3.363669 0.000000 43 H 3.049716 3.750564 0.000000 44 H 3.829089 2.801582 2.429013 0.000000 45 H 6.151948 6.025807 5.172005 6.741984 0.000000 46 H 2.590587 5.816796 3.906640 5.638258 6.503133 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.998078 -0.786404 0.207875 2 15 0 1.325049 0.864716 1.868029 3 15 0 5.250602 -0.477393 -1.358572 4 8 0 1.623207 -0.025322 0.478120 5 8 0 3.776753 0.126997 -0.893040 6 8 0 -0.270688 0.744844 1.936849 7 8 0 2.531330 -2.084066 -0.567568 8 8 0 1.765316 -0.123758 3.030199 9 8 0 6.204366 -0.128735 -0.139777 10 8 0 5.752700 0.549088 -2.461565 11 8 0 -4.549056 2.981402 -1.022806 12 8 0 -2.084932 4.072211 -1.179104 13 8 0 -1.506728 1.114350 -0.510109 14 8 0 3.843673 -0.943060 1.432913 15 8 0 1.870599 2.230603 1.791698 16 8 0 5.067087 -1.893481 -1.772063 17 8 0 -5.377835 -4.032387 -0.046783 18 7 0 -3.428966 -0.019262 -1.190704 19 7 0 -2.473823 -1.277689 0.733545 20 7 0 -3.554613 -3.351557 1.191652 21 7 0 -5.060657 -1.484856 -1.718375 22 6 0 -1.085968 1.928989 1.741769 23 6 0 -2.760378 1.267526 -1.157423 24 6 0 -1.202144 2.295950 0.263280 25 6 0 -3.498561 2.350439 -0.341442 26 6 0 -2.340715 3.305001 -0.019752 27 6 0 -3.349344 -1.062125 -0.299169 28 6 0 -4.518044 -3.192315 0.143946 29 6 0 -4.350558 -1.957932 -0.629115 30 6 0 -2.642268 -2.470462 1.409206 31 6 0 -4.497891 -0.348588 -2.026588 32 1 0 3.282993 -2.429803 -1.111739 33 1 0 2.666009 -0.493624 2.855925 34 1 0 5.645766 0.187874 -3.358428 35 1 0 5.784551 -0.390437 0.710092 36 1 0 -5.326868 2.403005 -0.977025 37 1 0 -1.381018 4.708422 -0.978512 38 1 0 -1.649875 -0.701122 0.864982 39 1 0 -0.661933 2.764123 2.306021 40 1 0 -2.053332 1.656834 2.169963 41 1 0 -2.641049 1.613992 -2.190866 42 1 0 -0.241910 2.685979 -0.091048 43 1 0 -3.842003 1.891986 0.598614 44 1 0 -2.563317 3.942051 0.848216 45 1 0 -1.911579 -2.630311 2.202336 46 1 0 -4.777066 0.302406 -2.845327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1811291 0.0670711 0.0599198 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4130.3275510235 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50696701 A.U. after 10 cycles Convg = 0.7803D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000403929 RMS 0.000047115 Step number 75 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 2.93D-02 DXMaxT set to 5.24D-01 Eigenvalues --- -0.06657 0.00187 0.00300 0.00435 0.00494 Eigenvalues --- 0.00532 0.00691 0.00789 0.00987 0.01186 Eigenvalues --- 0.01304 0.01351 0.01527 0.01938 0.02104 Eigenvalues --- 0.02212 0.02344 0.02475 0.02549 0.02770 Eigenvalues --- 0.02866 0.02995 0.03343 0.03645 0.04297 Eigenvalues --- 0.04460 0.04875 0.05046 0.05373 0.05470 Eigenvalues --- 0.05503 0.05568 0.05655 0.05927 0.05963 Eigenvalues --- 0.06052 0.06806 0.07497 0.07657 0.07965 Eigenvalues --- 0.08545 0.09856 0.11895 0.12664 0.13123 Eigenvalues --- 0.13743 0.13987 0.14662 0.14869 0.15083 Eigenvalues --- 0.15363 0.15501 0.15927 0.15961 0.15996 Eigenvalues --- 0.16066 0.16127 0.16147 0.16263 0.16687 Eigenvalues --- 0.17099 0.17210 0.17285 0.17798 0.18408 Eigenvalues --- 0.19820 0.20416 0.20479 0.21575 0.21909 Eigenvalues --- 0.22733 0.23040 0.23284 0.23810 0.24646 Eigenvalues --- 0.24886 0.24986 0.25128 0.25528 0.26488 Eigenvalues --- 0.27037 0.27392 0.27716 0.28635 0.30361 Eigenvalues --- 0.31341 0.33935 0.34083 0.34212 0.34252 Eigenvalues --- 0.34305 0.34476 0.35147 0.37906 0.38170 Eigenvalues --- 0.40042 0.40352 0.41646 0.42426 0.44162 Eigenvalues --- 0.45234 0.45615 0.49355 0.50780 0.51102 Eigenvalues --- 0.51469 0.51522 0.54511 0.54857 0.56133 Eigenvalues --- 0.56383 0.57362 0.58515 0.61362 0.62593 Eigenvalues --- 0.63899 0.66436 0.71089 0.75542 0.77194 Eigenvalues --- 0.78734 0.81135 0.85214 0.91946 0.95267 Eigenvalues --- 0.95477 0.96959 0.99077 1.00191 1.00279 Eigenvalues --- 1.02113 1.151171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.066566 Eigenvector: 1 R1 0.00913 R2 -0.03735 R3 0.01251 R4 0.01167 R5 0.01774 R6 0.00603 R7 -0.00101 R8 -0.00128 R9 0.03242 R10 -0.00097 R11 0.00490 R12 -0.00365 R13 -0.04123 R14 -0.01679 R15 0.01324 R16 0.00801 R17 0.00168 R18 0.00775 R19 -0.00335 R20 0.00567 R21 -0.00007 R22 0.01843 R23 -0.01714 R24 0.00085 R25 -0.02211 R26 0.00977 R27 0.00100 R28 0.00082 R29 -0.00240 R30 0.00154 R31 0.01211 R32 0.00071 R33 0.01062 R34 -0.00332 R35 0.00207 R36 0.00379 R37 0.00144 R38 -0.01379 R39 -0.00254 R40 0.00572 R41 -0.00093 R42 0.01294 R43 -0.01313 R44 -0.00007 R45 -0.00599 R46 -0.00067 R47 0.00512 R48 0.00186 A1 0.02429 A2 -0.02361 A3 -0.00445 A4 0.01689 A5 0.03924 A6 -0.04644 A7 -0.04632 A8 -0.00063 A9 0.03481 A10 0.00961 A11 0.01689 A12 -0.02233 A13 -0.00210 A14 -0.00386 A15 -0.02047 A16 -0.01589 A17 0.02835 A18 0.00974 A19 -0.07547 A20 -0.00224 A21 -0.02662 A22 -0.02398 A23 0.00043 A24 -0.01080 A25 0.00111 A26 -0.00591 A27 0.00149 A28 -0.01057 A29 -0.01133 A30 0.01808 A31 -0.00044 A32 0.00554 A33 -0.00817 A34 -0.00418 A35 0.00178 A36 0.00233 A37 -0.01046 A38 0.01530 A39 0.01079 A40 0.00171 A41 -0.01102 A42 -0.00550 A43 -0.03377 A44 0.00475 A45 -0.00183 A46 0.03404 A47 0.02406 A48 -0.02836 A49 0.00476 A50 0.00796 A51 -0.01344 A52 -0.03380 A53 0.01909 A54 0.01556 A55 -0.01270 A56 -0.00144 A57 -0.00786 A58 -0.01086 A59 0.01784 A60 0.01727 A61 0.00783 A62 -0.02565 A63 -0.00448 A64 0.00473 A65 0.00695 A66 0.01026 A67 -0.00491 A68 0.00095 A69 0.00371 A70 -0.00616 A71 0.00491 A72 0.00125 A73 -0.00221 A74 0.00657 A75 -0.00461 A76 -0.00911 A77 0.01319 A78 -0.00432 A79 -0.00058 A80 0.01353 A81 -0.01268 D1 0.23290 D2 0.21495 D3 0.29452 D4 -0.16363 D5 -0.17406 D6 -0.19447 D7 0.18030 D8 0.15694 D9 0.12275 D10 -0.24835 D11 -0.25158 D12 -0.25686 D13 -0.14024 D14 -0.12986 D15 -0.12073 D16 -0.12509 D17 -0.17159 D18 -0.15603 D19 0.02696 D20 0.04607 D21 0.04791 D22 0.01951 D23 0.00962 D24 0.03024 D25 0.06602 D26 0.07457 D27 0.04286 D28 -0.05272 D29 -0.05850 D30 -0.06484 D31 0.08551 D32 0.06199 D33 0.07768 D34 0.02115 D35 0.02561 D36 0.03315 D37 -0.07415 D38 -0.04920 D39 -0.08111 D40 0.01588 D41 0.04911 D42 0.03363 D43 -0.03062 D44 -0.03438 D45 -0.03832 D46 0.01129 D47 0.00753 D48 0.00359 D49 0.01052 D50 0.02604 D51 -0.02714 D52 -0.01162 D53 -0.02831 D54 -0.04296 D55 0.00328 D56 -0.01137 D57 0.06475 D58 0.04709 D59 0.02951 D60 0.01184 D61 -0.04995 D62 -0.02504 D63 -0.01419 D64 0.01072 D65 -0.00062 D66 -0.00448 D67 0.02955 D68 0.00334 D69 -0.01389 D70 0.05067 D71 0.00645 D72 0.02243 D73 -0.14570 D74 -0.15398 D75 -0.14348 D76 -0.13215 D77 -0.14043 D78 -0.12993 D79 -0.14549 D80 -0.15376 D81 -0.14327 D82 0.00774 D83 0.02294 D84 0.00235 D85 -0.01170 D86 0.00350 D87 -0.01708 D88 0.02157 D89 0.03678 D90 0.01619 D91 -0.00847 D92 -0.03232 D93 -0.01438 D94 0.00021 D95 -0.02364 D96 -0.00571 D97 -0.01187 D98 -0.03571 D99 -0.01778 D100 0.03174 D101 0.03054 D102 0.01509 D103 0.00915 D104 0.00795 D105 -0.00750 D106 0.03016 D107 0.02896 D108 0.01351 D109 0.01620 D110 -0.04086 D111 0.03040 D112 -0.02666 D113 -0.07082 D114 -0.00056 D115 -0.06675 D116 0.00350 DIIS coeff's: 1.31250 -0.37844 -0.10330 0.39719 -0.32091 DIIS coeff's: -0.09708 0.08239 -0.07923 0.21353 -0.08346 DIIS coeff's: 0.04945 0.02690 0.04488 -0.15409 0.14663 DIIS coeff's: -0.07376 -0.02532 0.10207 -0.05184 -0.04314 DIIS coeff's: 0.05752 -0.01467 -0.00291 -0.01399 0.00637 DIIS coeff's: -0.00039 0.00311 Cosine: 0.654 > 0.500 Length: 2.099 GDIIS step was calculated using 27 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.03570050 RMS(Int)= 0.00016453 Iteration 2 RMS(Cart)= 0.00036190 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01324 -0.00007 -0.00010 -0.00006 -0.00016 3.01308 R2 3.07779 0.00011 -0.00016 -0.00013 -0.00029 3.07750 R3 2.98977 0.00001 0.00039 -0.00006 0.00033 2.99010 R4 2.82847 -0.00005 -0.00009 0.00000 -0.00009 2.82838 R5 3.16940 0.00040 0.00009 0.00040 0.00049 3.16989 R6 3.02680 0.00001 0.00027 -0.00012 0.00015 3.02695 R7 3.00077 -0.00012 -0.00002 -0.00011 -0.00012 3.00065 R8 2.78316 -0.00004 -0.00003 -0.00006 -0.00009 2.78308 R9 3.13617 -0.00020 -0.00023 -0.00024 -0.00047 3.13570 R10 2.99788 -0.00005 0.00002 -0.00004 -0.00002 2.99785 R11 3.00125 -0.00008 -0.00007 -0.00014 -0.00021 3.00104 R12 2.80925 -0.00001 -0.00018 0.00001 -0.00017 2.80908 R13 2.74169 0.00023 0.00045 0.00006 0.00051 2.74220 R14 1.87136 -0.00006 -0.00036 -0.00003 -0.00039 1.87097 R15 1.86922 -0.00004 0.00008 -0.00002 0.00006 1.86928 R16 1.85829 0.00003 -0.00020 0.00003 -0.00018 1.85812 R17 1.83826 -0.00001 -0.00005 -0.00004 -0.00009 1.83818 R18 2.64960 -0.00003 -0.00006 -0.00006 -0.00012 2.64949 R19 1.83375 0.00000 -0.00002 0.00002 0.00000 1.83375 R20 2.67123 0.00003 0.00014 -0.00002 0.00012 2.67135 R21 1.83264 0.00001 0.00001 0.00001 0.00002 1.83266 R22 2.68189 -0.00003 -0.00036 -0.00001 -0.00038 2.68151 R23 2.73004 0.00000 0.00007 -0.00000 0.00007 2.73010 R24 2.29999 0.00002 0.00004 0.00003 0.00007 2.30006 R25 2.74104 0.00004 0.00005 0.00013 0.00018 2.74122 R26 2.59708 -0.00008 -0.00018 -0.00008 -0.00025 2.59682 R27 2.63870 -0.00001 -0.00009 0.00002 -0.00007 2.63863 R28 2.59072 -0.00000 0.00004 -0.00001 0.00002 2.59074 R29 2.61001 -0.00001 -0.00024 0.00002 -0.00022 2.60979 R30 1.91655 -0.00002 -0.00004 -0.00002 -0.00006 1.91650 R31 2.70650 -0.00005 -0.00017 -0.00011 -0.00028 2.70622 R32 2.43183 0.00004 0.00008 0.00004 0.00012 2.43195 R33 2.61475 -0.00003 -0.00018 -0.00003 -0.00022 2.61453 R34 2.46594 0.00003 0.00006 0.00002 0.00008 2.46601 R35 2.88707 0.00000 0.00006 0.00008 0.00013 2.88721 R36 2.06632 0.00001 0.00002 0.00006 0.00009 2.06641 R37 2.06423 -0.00001 -0.00002 -0.00002 -0.00004 2.06419 R38 2.91743 0.00002 0.00012 0.00005 0.00017 2.91760 R39 2.07206 0.00000 0.00005 -0.00001 0.00003 2.07209 R40 2.92428 0.00001 0.00017 -0.00003 0.00014 2.92442 R41 2.06985 -0.00000 -0.00019 -0.00002 -0.00021 2.06964 R42 2.90015 -0.00001 -0.00023 0.00007 -0.00015 2.90000 R43 2.08028 -0.00001 0.00001 -0.00001 -0.00000 2.08027 R44 2.07763 0.00000 0.00004 -0.00000 0.00003 2.07766 R45 2.61423 0.00000 0.00016 -0.00002 0.00014 2.61436 R46 2.77048 0.00002 0.00007 0.00001 0.00008 2.77056 R47 2.06016 -0.00002 -0.00009 -0.00001 -0.00010 2.06006 R48 2.04585 0.00000 -0.00001 0.00001 -0.00000 2.04585 A1 1.83290 0.00001 -0.00020 -0.00002 -0.00021 1.83269 A2 1.79280 -0.00010 -0.00053 0.00001 -0.00052 1.79228 A3 1.98053 0.00005 0.00042 0.00011 0.00054 1.98107 A4 1.84391 0.00006 0.00010 -0.00004 0.00007 1.84397 A5 1.91966 -0.00008 0.00004 -0.00007 -0.00003 1.91963 A6 2.07370 0.00006 0.00009 -0.00001 0.00008 2.07379 A7 1.74467 -0.00001 -0.00182 -0.00007 -0.00189 1.74278 A8 1.79968 0.00002 0.00023 -0.00011 0.00011 1.79979 A9 1.96423 -0.00001 0.00113 0.00005 0.00117 1.96540 A10 1.77031 -0.00007 0.00099 -0.00022 0.00077 1.77107 A11 2.02715 0.00006 0.00045 0.00011 0.00055 2.02770 A12 2.10893 0.00001 -0.00115 0.00018 -0.00097 2.10796 A13 1.81149 -0.00002 -0.00021 0.00012 -0.00009 1.81140 A14 1.81337 -0.00002 -0.00029 0.00024 -0.00005 1.81331 A15 1.89157 0.00009 0.00026 0.00001 0.00027 1.89184 A16 1.77363 0.00003 0.00007 -0.00026 -0.00019 1.77344 A17 2.09124 -0.00006 -0.00011 -0.00018 -0.00029 2.09095 A18 2.05051 -0.00002 0.00019 0.00013 0.00032 2.05083 A19 2.14961 0.00002 0.00193 -0.00030 0.00163 2.15124 A20 1.99321 0.00030 0.00068 0.00010 0.00078 1.99399 A21 2.08631 0.00009 0.00148 0.00018 0.00166 2.08797 A22 1.90897 0.00005 0.00037 0.00024 0.00061 1.90957 A23 1.93508 0.00002 0.00077 0.00013 0.00091 1.93598 A24 1.92711 0.00004 -0.00005 0.00015 0.00010 1.92721 A25 1.94503 -0.00001 0.00043 -0.00034 0.00009 1.94512 A26 1.88535 -0.00000 -0.00002 -0.00001 -0.00003 1.88531 A27 1.89416 0.00001 -0.00016 0.00007 -0.00008 1.89408 A28 1.91999 0.00001 0.00006 0.00007 0.00013 1.92012 A29 2.25440 -0.00004 0.00053 -0.00002 0.00051 2.25491 A30 2.18441 0.00004 -0.00010 0.00001 -0.00009 2.18432 A31 1.82732 0.00001 0.00012 -0.00004 0.00009 1.82741 A32 2.01132 0.00002 0.00006 0.00013 0.00019 2.01150 A33 2.12594 -0.00002 0.00069 -0.00009 0.00059 2.12652 A34 2.12544 -0.00000 -0.00024 -0.00017 -0.00043 2.12501 A35 2.12287 0.00000 -0.00025 0.00011 -0.00014 2.12273 A36 1.83623 -0.00001 -0.00001 0.00001 -0.00001 1.83622 A37 1.94862 0.00004 0.00117 0.00000 0.00117 1.94979 A38 1.91353 -0.00002 0.00031 -0.00021 0.00010 1.91363 A39 1.81480 -0.00004 -0.00055 -0.00023 -0.00078 1.81402 A40 1.92348 -0.00001 -0.00030 0.00013 -0.00017 1.92331 A41 1.95180 0.00002 -0.00015 0.00024 0.00009 1.95189 A42 1.90862 0.00000 -0.00049 0.00004 -0.00045 1.90817 A43 1.89852 0.00001 0.00005 0.00013 0.00018 1.89870 A44 1.83072 0.00000 -0.00012 0.00014 0.00002 1.83074 A45 1.94750 -0.00001 0.00035 -0.00030 0.00005 1.94755 A46 1.99765 -0.00002 0.00001 -0.00008 -0.00007 1.99758 A47 1.88478 0.00001 -0.00034 0.00009 -0.00026 1.88453 A48 1.90556 0.00001 0.00008 0.00001 0.00009 1.90565 A49 1.91521 0.00002 0.00003 0.00035 0.00038 1.91559 A50 1.85489 -0.00001 -0.00011 0.00003 -0.00008 1.85482 A51 1.87853 -0.00000 0.00002 -0.00014 -0.00012 1.87841 A52 1.97096 -0.00001 -0.00071 -0.00012 -0.00084 1.97013 A53 1.90914 -0.00000 0.00030 -0.00015 0.00015 1.90929 A54 1.93228 0.00001 0.00048 0.00005 0.00053 1.93281 A55 2.00099 -0.00000 0.00014 -0.00012 0.00002 2.00101 A56 1.96840 0.00001 0.00008 -0.00001 0.00008 1.96848 A57 1.94835 -0.00001 0.00019 -0.00033 -0.00014 1.94821 A58 1.75823 -0.00000 -0.00005 0.00010 0.00005 1.75828 A59 1.88431 0.00001 -0.00044 0.00030 -0.00014 1.88417 A60 1.89168 -0.00000 0.00003 0.00012 0.00015 1.89184 A61 1.95065 -0.00000 0.00006 -0.00011 -0.00004 1.95061 A62 1.87778 -0.00001 -0.00003 0.00002 -0.00000 1.87778 A63 1.94942 0.00000 -0.00012 0.00003 -0.00009 1.94933 A64 1.75978 0.00000 -0.00001 0.00009 0.00008 1.75986 A65 1.96320 0.00000 0.00002 -0.00004 -0.00002 1.96318 A66 1.95318 0.00000 0.00009 0.00001 0.00010 1.95328 A67 2.27179 -0.00002 0.00040 -0.00005 0.00035 2.27214 A68 1.86996 0.00002 -0.00011 0.00007 -0.00004 1.86992 A69 2.14128 -0.00000 -0.00029 -0.00001 -0.00030 2.14099 A70 2.10958 0.00001 0.00010 0.00003 0.00013 2.10971 A71 2.18856 -0.00002 -0.00016 -0.00007 -0.00023 2.18833 A72 1.98504 0.00001 0.00006 0.00005 0.00010 1.98515 A73 1.91536 -0.00001 0.00005 -0.00003 0.00002 1.91538 A74 2.27096 0.00002 -0.00021 0.00009 -0.00012 2.27085 A75 2.09685 -0.00001 0.00015 -0.00006 0.00009 2.09694 A76 2.20813 -0.00002 0.00030 -0.00021 0.00009 2.20822 A77 1.98317 0.00001 -0.00010 0.00010 -0.00001 1.98316 A78 2.09183 0.00001 -0.00020 0.00012 -0.00008 2.09175 A79 1.97591 -0.00001 -0.00005 -0.00000 -0.00005 1.97585 A80 2.10401 0.00000 -0.00018 0.00008 -0.00010 2.10390 A81 2.20311 0.00001 0.00023 -0.00008 0.00016 2.20327 D1 -1.82818 0.00007 -0.01124 0.00076 -0.01048 -1.83866 D2 2.53000 0.00004 -0.01110 0.00081 -0.01029 2.51971 D3 0.26896 0.00001 -0.01109 0.00073 -0.01036 0.25860 D4 -3.12858 -0.00003 0.00082 -0.00028 0.00053 -3.12804 D5 -1.24060 -0.00011 0.00020 -0.00029 -0.00010 -1.24069 D6 1.01756 -0.00005 0.00041 -0.00037 0.00004 1.01759 D7 2.72417 0.00000 -0.00002 0.00023 0.00021 2.72438 D8 0.80743 0.00001 0.00036 0.00026 0.00062 0.80805 D9 -1.35683 0.00002 0.00015 0.00039 0.00054 -1.35629 D10 -2.67389 0.00004 0.00980 -0.00046 0.00934 -2.66455 D11 -0.85296 -0.00003 0.01038 -0.00074 0.00963 -0.84333 D12 1.44732 -0.00002 0.00985 -0.00057 0.00928 1.45660 D13 -1.97410 -0.00003 -0.02208 0.00029 -0.02179 -1.99589 D14 2.46433 -0.00002 -0.02207 0.00048 -0.02160 2.44273 D15 0.14334 -0.00001 -0.02172 0.00035 -0.02137 0.12198 D16 0.86949 -0.00001 -0.00221 0.00042 -0.00179 0.86771 D17 2.67066 -0.00003 -0.00379 0.00025 -0.00354 2.66711 D18 -1.34164 -0.00002 -0.00312 0.00033 -0.00279 -1.34443 D19 -1.33569 0.00001 -0.00136 -0.00019 -0.00154 -1.33723 D20 3.09872 -0.00001 -0.00127 -0.00002 -0.00129 3.09742 D21 0.90525 -0.00003 -0.00146 -0.00033 -0.00179 0.90346 D22 0.83957 0.00006 0.00388 0.00065 0.00454 0.84411 D23 2.71819 0.00004 0.00353 0.00086 0.00439 2.72258 D24 -1.27210 -0.00000 0.00378 0.00066 0.00444 -1.26766 D25 -1.80357 -0.00004 0.00156 -0.00048 0.00108 -1.80249 D26 2.60246 -0.00002 0.00185 -0.00059 0.00125 2.60371 D27 0.28491 0.00005 0.00179 -0.00021 0.00157 0.28648 D28 1.36449 -0.00004 -0.00284 -0.00046 -0.00330 1.36119 D29 -0.77223 -0.00004 -0.00346 -0.00048 -0.00394 -0.77617 D30 -2.81145 -0.00002 -0.00274 -0.00031 -0.00305 -2.81450 D31 1.40935 0.00001 -0.00002 -0.00059 -0.00061 1.40875 D32 -2.87501 0.00001 0.00007 -0.00054 -0.00048 -2.87549 D33 -0.74022 0.00001 0.00031 -0.00064 -0.00032 -0.74054 D34 -1.26878 -0.00000 0.00316 -0.00020 0.00295 -1.26583 D35 3.09801 0.00000 0.00315 -0.00027 0.00288 3.10089 D36 0.94798 0.00000 0.00314 -0.00032 0.00282 0.95080 D37 -2.52327 0.00002 -0.00065 0.00056 -0.00009 -2.52335 D38 -0.37860 0.00001 -0.00067 0.00062 -0.00006 -0.37865 D39 1.68240 0.00001 -0.00047 0.00055 0.00009 1.68249 D40 2.06429 -0.00001 -0.00026 -0.00031 -0.00057 2.06371 D41 -0.07209 -0.00000 0.00064 -0.00038 0.00026 -0.07182 D42 -2.14285 -0.00001 0.00013 -0.00038 -0.00025 -2.14311 D43 0.53287 0.00001 -0.00291 0.00081 -0.00210 0.53077 D44 -1.50787 0.00001 -0.00280 0.00059 -0.00221 -1.51008 D45 2.64924 0.00000 -0.00266 0.00058 -0.00209 2.64716 D46 -2.83713 0.00000 0.00076 0.00052 0.00128 -2.83585 D47 1.40532 0.00001 0.00087 0.00030 0.00117 1.40648 D48 -0.72075 -0.00000 0.00100 0.00028 0.00129 -0.71947 D49 -0.20957 0.00001 0.00305 -0.00007 0.00298 -0.20659 D50 2.95057 -0.00000 0.00286 -0.00053 0.00234 2.95291 D51 3.12460 0.00001 -0.00000 0.00017 0.00016 3.12476 D52 0.00155 -0.00001 -0.00019 -0.00029 -0.00048 0.00107 D53 -2.95899 0.00000 -0.00273 0.00024 -0.00249 -2.96147 D54 0.20085 0.00001 -0.00278 0.00035 -0.00243 0.19842 D55 0.00011 -0.00001 0.00026 0.00000 0.00026 0.00037 D56 -3.12324 -0.00000 0.00021 0.00011 0.00032 -3.12292 D57 -3.09789 -0.00001 -0.00076 -0.00039 -0.00115 -3.09903 D58 0.02265 0.00001 -0.00054 0.00013 -0.00042 0.02224 D59 -0.16893 -0.00002 0.00161 -0.00104 0.00057 -0.16835 D60 2.95161 -0.00000 0.00183 -0.00052 0.00130 2.95292 D61 -0.04595 -0.00001 0.00075 -0.00010 0.00065 -0.04530 D62 3.10713 -0.00000 0.00051 -0.00012 0.00039 3.10753 D63 -2.97497 0.00000 -0.00174 0.00053 -0.00121 -2.97618 D64 0.17811 0.00001 -0.00198 0.00052 -0.00146 0.17665 D65 -3.13735 -0.00002 -0.00089 -0.00057 -0.00146 -3.13882 D66 0.00369 -0.00002 -0.00072 -0.00076 -0.00148 0.00221 D67 0.03278 0.00002 -0.00009 0.00046 0.00037 0.03315 D68 -3.12095 0.00001 0.00016 0.00048 0.00064 -3.12031 D69 0.00266 -0.00002 0.00009 -0.00046 -0.00037 0.00229 D70 -3.13423 -0.00000 0.00027 0.00016 0.00044 -3.13379 D71 -0.00170 0.00002 -0.00022 0.00028 0.00006 -0.00163 D72 3.12042 0.00001 -0.00016 0.00016 0.00000 3.12042 D73 0.81249 -0.00001 -0.00357 -0.00053 -0.00410 0.80839 D74 2.87831 -0.00002 -0.00414 -0.00034 -0.00447 2.87384 D75 -1.24461 -0.00002 -0.00379 -0.00047 -0.00426 -1.24887 D76 2.94349 -0.00002 -0.00259 -0.00071 -0.00330 2.94020 D77 -1.27387 -0.00002 -0.00316 -0.00052 -0.00367 -1.27754 D78 0.88640 -0.00002 -0.00281 -0.00065 -0.00346 0.88294 D79 -1.21277 -0.00001 -0.00353 -0.00040 -0.00393 -1.21670 D80 0.85305 -0.00002 -0.00409 -0.00021 -0.00430 0.84875 D81 3.01332 -0.00001 -0.00375 -0.00034 -0.00410 3.00922 D82 2.79081 -0.00000 0.00064 -0.00063 0.00001 2.79082 D83 0.67240 -0.00001 0.00050 -0.00062 -0.00012 0.67228 D84 -1.30879 -0.00001 0.00065 -0.00091 -0.00026 -1.30906 D85 -1.41309 -0.00000 0.00063 -0.00042 0.00021 -1.41288 D86 2.75168 -0.00001 0.00049 -0.00041 0.00008 2.75176 D87 0.77049 -0.00001 0.00063 -0.00070 -0.00007 0.77043 D88 0.70157 0.00001 0.00025 -0.00036 -0.00010 0.70147 D89 -1.41684 0.00000 0.00012 -0.00035 -0.00024 -1.41708 D90 2.88516 0.00000 0.00026 -0.00064 -0.00038 2.88478 D91 -1.50240 0.00001 -0.00027 -0.00005 -0.00033 -1.50273 D92 0.48826 -0.00000 -0.00028 -0.00003 -0.00031 0.48795 D93 2.57149 0.00001 -0.00018 0.00002 -0.00016 2.57134 D94 2.68011 0.00000 0.00018 -0.00043 -0.00025 2.67985 D95 -1.61242 -0.00001 0.00017 -0.00040 -0.00023 -1.61265 D96 0.47082 -0.00000 0.00028 -0.00036 -0.00008 0.47074 D97 0.53265 0.00000 -0.00006 -0.00018 -0.00024 0.53240 D98 2.52331 -0.00001 -0.00007 -0.00015 -0.00022 2.52309 D99 -1.67664 0.00000 0.00004 -0.00011 -0.00007 -1.67671 D100 -0.78091 0.00000 -0.00022 0.00040 0.00018 -0.78073 D101 -2.82594 0.00001 -0.00028 0.00047 0.00019 -2.82574 D102 1.36681 -0.00000 -0.00033 0.00046 0.00013 1.36694 D103 1.36038 0.00000 -0.00004 0.00031 0.00027 1.36065 D104 -0.68464 0.00001 -0.00010 0.00039 0.00028 -0.68436 D105 -2.77508 0.00000 -0.00016 0.00037 0.00022 -2.77486 D106 -2.94722 0.00001 -0.00055 0.00074 0.00019 -2.94703 D107 1.29094 0.00001 -0.00061 0.00081 0.00020 1.29114 D108 -0.79950 0.00001 -0.00066 0.00080 0.00014 -0.79936 D109 -0.00265 0.00002 0.00007 0.00047 0.00054 -0.00211 D110 3.13478 -0.00000 -0.00010 -0.00008 -0.00017 3.13461 D111 -3.12741 0.00000 -0.00011 0.00006 -0.00005 -3.12746 D112 0.01002 -0.00002 -0.00027 -0.00049 -0.00076 0.00926 D113 -0.02917 -0.00000 0.00086 -0.00011 0.00075 -0.02842 D114 3.11754 0.00002 0.00106 0.00057 0.00163 3.11917 D115 3.11300 -0.00000 0.00068 0.00009 0.00077 3.11377 D116 -0.02348 0.00002 0.00089 0.00077 0.00165 -0.02182 Item Value Threshold Converged? Maximum Force 0.000404 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.190108 0.010000 NO RMS Displacement 0.035798 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879152 0.000000 3 P 2.761359 5.262281 0.000000 4 O 1.594452 1.677433 4.090760 0.000000 5 O 1.628545 3.772263 1.659339 2.557150 0.000000 6 O 3.999105 1.601792 6.546662 2.509817 4.979734 7 O 1.582291 4.007604 3.256777 2.480799 2.558559 8 O 3.147733 1.587875 5.616469 2.558195 4.417547 9 O 3.292859 5.377296 1.586396 4.624606 2.554322 10 O 4.061602 6.209336 1.588081 5.100456 2.557548 11 O 8.542478 6.879645 10.423406 7.041558 8.826327 12 O 7.209910 5.589595 8.693449 5.802647 7.126979 13 O 4.955050 3.702377 7.001388 3.484676 5.394301 14 O 1.496713 3.131976 3.161095 2.585755 2.560972 15 O 3.596520 1.472741 5.373136 2.623397 3.923665 16 O 3.070246 5.907446 1.486503 4.518042 2.553395 17 O 8.933390 8.507755 11.201301 8.046195 10.019614 18 N 6.615484 5.714686 8.674227 5.314095 7.194225 19 N 5.483133 4.496359 7.994721 4.262496 6.564696 20 N 7.047409 6.472800 9.527160 6.153719 8.307996 21 N 8.292498 7.682592 10.323002 7.167534 8.981159 22 C 5.148777 2.640060 7.473365 3.582554 5.838003 23 C 6.275598 5.095551 8.207786 4.861900 6.645919 24 C 5.235534 3.319293 7.239914 3.685619 5.583930 25 C 7.249389 5.508193 9.270918 5.716705 7.646538 26 C 6.758801 4.793613 8.628532 5.225021 6.989348 27 C 6.347856 5.491532 8.643439 5.117588 7.210172 28 C 7.842809 7.308177 10.175515 6.882067 8.929023 29 C 7.454902 6.802902 9.687581 6.349858 8.345229 30 C 5.953778 5.191917 8.528722 4.963449 7.234574 31 C 7.825620 7.102267 9.747854 6.613693 8.341888 32 H 2.127242 4.853529 2.784626 3.325995 2.614080 33 H 2.682198 2.149813 4.943701 2.638529 3.959062 34 H 4.546481 6.821750 2.144257 5.560941 3.093555 35 H 2.862044 4.785386 2.138220 4.187355 2.622581 36 H 9.002660 7.394032 10.983122 7.511714 9.397165 37 H 7.174764 5.499730 8.499332 5.830101 6.966470 38 H 4.666858 3.498261 7.217186 3.339328 5.728728 39 H 5.529921 2.787155 7.707273 4.058811 6.108187 40 H 5.945460 3.484088 8.398128 4.386353 6.773412 41 H 6.603003 5.721169 8.222694 5.305815 6.727245 42 H 4.800456 3.104005 6.513668 3.376335 4.881201 43 H 7.359061 5.416504 9.606649 5.796362 7.970950 44 H 7.355283 5.066399 9.291468 5.803003 7.647310 45 H 5.549002 4.763789 8.208971 4.671779 6.972091 46 H 8.425032 7.724668 10.155136 7.218199 8.762654 6 7 8 9 10 6 O 0.000000 7 O 4.693235 0.000000 8 O 2.469632 4.160933 0.000000 9 O 6.860631 4.185103 5.458772 0.000000 10 O 7.465208 4.571189 6.823095 2.460232 0.000000 11 O 5.660708 8.740464 8.119562 11.248631 10.710753 12 O 4.907704 7.774985 7.082059 9.394753 8.754377 13 O 2.766263 5.174988 4.984198 7.823690 7.538832 14 O 4.473825 2.650850 2.744106 2.953476 4.587467 15 O 2.610779 4.966148 2.661496 5.316777 6.020268 16 O 7.011362 2.814662 6.087122 2.659031 2.629081 17 O 7.265796 8.085509 8.712866 12.161522 12.181426 18 N 4.507391 6.335525 6.701323 9.676290 9.257098 19 N 3.220477 5.183607 4.964711 8.762840 8.958276 20 N 5.299577 6.373732 6.496384 10.304826 10.645118 21 N 6.421505 7.675568 8.434195 11.422620 10.970497 22 C 1.451109 5.881235 3.736563 7.823226 8.170784 23 C 4.004388 6.312207 6.326480 9.133271 8.641976 24 C 2.465883 5.846068 4.724679 7.827516 7.704375 25 C 4.262739 7.505837 6.722429 10.032218 9.682217 26 C 3.829803 7.319622 6.155403 9.242369 8.940008 27 C 4.208985 5.941700 6.182142 9.570215 9.442342 28 C 6.059223 7.100230 7.572966 11.100485 11.152199 29 C 5.522437 6.838474 7.367423 10.683192 10.503550 30 C 4.026726 5.471363 5.257413 9.231077 9.650278 31 C 5.894200 7.381130 8.060883 10.850306 10.261676 32 H 5.647546 0.990074 4.970957 3.846577 4.099023 33 H 3.317366 3.771746 0.989181 4.653165 6.237585 34 H 7.961187 4.758120 7.482499 3.282094 0.972721 35 H 6.288564 3.886507 4.654179 0.983274 3.308512 36 H 6.063828 9.069457 8.528141 11.846517 11.346139 37 H 5.044955 7.911700 7.020485 9.088683 8.472949 38 H 2.264073 4.593735 4.091698 7.913000 8.170333 39 H 2.090038 6.488053 3.828046 7.870649 8.337828 40 H 2.015527 6.512032 4.294700 8.770279 9.161238 41 H 4.838351 6.601161 7.057235 9.255015 8.471904 42 H 2.810796 5.590475 4.657231 7.070188 6.842397 43 H 3.979287 7.600889 6.432614 10.282598 10.172258 44 H 4.081535 8.045166 6.319659 9.755190 9.630879 45 H 3.759310 5.170353 4.533215 8.755881 9.442141 46 H 6.583290 8.029147 8.811561 11.307057 10.514192 11 12 13 14 15 11 O 0.000000 12 O 2.699224 0.000000 13 O 3.606035 3.087412 0.000000 14 O 9.596304 8.220682 6.063467 0.000000 15 O 7.040200 5.267504 4.214885 3.759927 0.000000 16 O 10.836921 9.400333 7.354793 3.558983 6.332553 17 O 7.132601 8.822541 6.456801 9.804948 9.738371 18 N 3.207242 4.306884 2.333151 7.785716 6.463547 19 N 5.054056 5.696249 2.865048 6.344707 5.668608 20 N 6.784138 7.932088 5.200097 7.748398 7.794534 21 N 4.550508 6.327345 4.565654 9.450255 8.591837 22 C 4.553997 3.757638 2.431794 5.718141 2.973769 23 C 2.480940 2.885214 1.418996 7.439788 5.554339 24 C 3.650454 2.452607 1.444709 6.124929 3.419782 25 C 1.402048 2.380007 2.350210 8.249383 5.768777 26 C 2.446903 1.413617 2.394795 7.659749 4.702107 27 C 4.280448 5.361300 2.859656 7.386470 6.498055 28 C 6.285431 7.776009 5.295829 8.725087 8.524515 29 C 4.960621 6.466120 4.188227 8.492342 7.862585 30 C 6.268189 7.059532 4.222574 6.630386 6.515670 31 C 3.478854 5.107426 3.658615 9.048388 7.839362 32 H 9.545976 8.494824 6.011285 3.000332 5.677376 33 H 8.900602 7.733616 5.605590 1.898436 3.031761 34 H 10.856991 8.996748 7.756004 5.242620 6.724166 35 H 11.026373 9.281105 7.552961 2.147214 4.851394 36 H 0.970379 3.651911 4.058227 10.060943 7.704035 37 H 3.609155 0.969802 3.625231 8.096249 4.928178 38 H 5.053452 5.212262 2.283470 5.513056 4.658451 39 H 5.123854 3.985543 3.371362 5.905566 2.650283 40 H 4.261824 4.127148 2.790867 6.485209 3.988500 41 H 2.622086 2.716371 2.088239 7.873253 6.026157 42 H 4.416813 2.550436 2.060296 5.699779 2.847808 43 H 2.077291 3.316825 2.699540 8.234970 5.840689 44 H 2.892634 2.087067 3.310186 8.093438 4.848273 45 H 6.990322 7.510685 4.642354 6.006622 6.163930 46 H 3.247770 4.922430 4.099220 9.708872 8.308959 16 17 18 19 20 16 O 0.000000 17 O 10.705557 0.000000 18 N 8.706554 4.605472 0.000000 19 N 7.916720 4.077981 2.489805 0.000000 20 N 9.137796 2.306797 4.098320 2.383051 0.000000 21 N 10.094160 3.063073 2.255804 3.570109 3.770906 22 C 8.066424 7.563385 4.229362 3.639099 5.858079 23 C 8.479190 6.014874 1.450592 3.184340 5.243218 24 C 7.845376 7.589754 3.526237 3.823732 6.189653 25 C 9.688420 6.663036 2.518347 3.921834 5.906839 26 C 9.262575 7.943581 3.688756 4.647679 6.875964 27 C 8.542544 3.605791 1.374179 1.370963 2.739974 28 C 9.776035 1.217140 3.610467 2.862074 1.432068 29 C 9.429181 2.386927 2.218734 2.416842 2.427112 30 C 8.277537 3.470255 3.658793 1.381042 1.286934 31 C 9.674588 4.273413 1.396300 3.546615 4.501617 32 H 1.978338 8.781766 7.125892 6.099475 7.176367 33 H 5.394578 9.254743 7.337897 5.616950 7.043368 34 H 2.680685 12.149332 9.299543 9.147823 10.755940 35 H 2.987152 11.719417 9.407970 8.280807 9.763637 36 H 11.291015 6.505672 3.084179 4.962111 6.401702 37 H 9.341914 9.657030 5.155897 6.321574 8.625984 38 H 7.275013 5.081892 2.803585 1.014167 3.280034 39 H 8.460676 8.604826 5.257458 4.702770 6.860182 40 H 8.882643 6.960251 4.002196 3.301311 5.327361 41 H 8.510160 6.629973 2.070815 4.116264 6.077047 42 H 7.266621 8.457154 4.322619 4.623918 7.006003 43 H 9.972068 6.158144 2.650399 3.456803 5.287589 44 H 10.001820 8.507324 4.538666 5.223585 7.371358 45 H 7.974047 4.363333 4.542305 2.074230 2.059394 46 H 10.141625 5.194278 2.158286 4.539805 5.580587 21 22 23 24 25 21 N 0.000000 22 C 6.280237 0.000000 23 C 3.630857 3.412693 0.000000 24 C 5.754713 1.527844 2.346066 0.000000 25 C 4.365598 3.214903 1.543930 2.375404 0.000000 26 C 5.765263 2.562761 2.371073 1.547537 1.534611 27 C 2.263042 4.271789 2.551891 4.026191 3.417371 28 C 2.584063 6.371446 4.967697 6.414769 5.658974 29 C 1.383550 5.604271 3.635063 5.367949 4.402949 30 C 4.074317 4.681294 4.536382 5.110996 5.201518 31 C 1.304958 5.570856 2.527092 4.806287 3.335670 32 H 8.385329 6.807338 7.105349 6.692508 8.352365 33 H 9.038774 4.600248 6.982465 5.432893 7.506354 34 H 10.894040 8.648542 8.757092 8.064477 9.892406 35 H 11.145823 7.341366 8.910277 7.521933 9.752217 36 H 3.968503 5.059416 2.811980 4.308476 1.936272 37 H 7.241737 3.898890 3.710587 2.717842 3.232629 38 H 4.350246 2.830599 3.034019 3.090853 3.767212 39 H 7.323422 1.093498 4.317852 2.164183 3.903564 40 H 5.838328 1.092321 3.425206 2.183786 2.978486 41 H 3.959157 4.240753 1.096504 2.925526 2.167656 42 H 6.577538 2.155243 3.080774 1.095205 3.283569 43 H 4.274718 2.983749 2.154859 2.691857 1.100833 44 H 6.503513 2.651094 3.348888 2.214698 2.196190 45 H 5.157337 4.659229 5.215997 5.343139 5.814900 46 H 2.131962 6.108095 2.800977 5.139407 3.477989 26 27 28 29 30 26 C 0.000000 27 C 4.491853 0.000000 28 C 6.856463 2.469964 0.000000 29 C 5.667892 1.383461 1.466115 0.000000 30 C 5.958963 2.324252 2.374804 2.708320 0.000000 31 C 4.693838 2.193626 3.577445 2.136433 4.444059 32 H 8.144726 6.781987 7.855996 7.610485 6.352128 33 H 6.913901 6.819898 8.139622 7.973122 5.844458 34 H 9.253089 9.525045 11.170825 10.506021 9.837969 35 H 8.985328 9.193526 10.650613 10.314215 8.668544 36 H 3.262952 4.047769 5.766019 4.484076 6.055204 37 H 1.951886 6.134528 8.575046 7.306257 7.670314 38 H 4.161501 2.091673 3.866735 3.332701 2.100004 39 H 2.919846 5.354622 7.421499 6.674995 5.671196 40 H 2.753234 3.900229 5.812180 5.122418 4.245808 41 H 2.768572 3.352520 5.662909 4.256182 5.444536 42 H 2.189716 4.873393 7.273382 6.224084 5.883239 43 H 2.152448 3.128267 5.152495 4.075191 4.598549 44 H 1.099451 5.195220 7.433656 6.341217 6.439627 45 H 6.353782 3.283861 3.368217 3.796904 1.090137 46 H 4.788616 3.222191 4.606054 3.194110 5.508742 31 32 33 34 35 31 C 0.000000 32 H 8.097367 0.000000 33 H 8.677573 4.452382 0.000000 34 H 10.203130 4.181245 6.925236 0.000000 35 H 10.630370 3.708579 3.791146 4.111960 0.000000 36 H 3.059710 9.887274 9.326913 11.460259 11.592866 37 H 6.031587 8.599122 7.630549 8.780939 9.001128 38 H 4.074526 5.548569 4.759484 8.429959 7.424520 39 H 6.572144 7.378127 4.681073 8.904999 7.376614 40 H 5.257220 7.473800 5.226936 9.606661 8.242663 41 H 2.706125 7.293285 7.631542 8.499742 9.147082 42 H 5.573680 6.352110 5.228733 7.238630 6.847441 43 H 3.513753 8.507227 7.287865 10.431412 9.903365 44 H 5.515636 8.900644 7.143278 10.021351 9.439052 45 H 5.456913 6.065465 5.089209 9.708837 8.109619 46 H 1.082617 8.693721 9.417644 10.408885 11.162500 36 37 38 39 40 36 H 0.000000 37 H 4.570593 0.000000 38 H 5.152905 5.721453 0.000000 39 H 5.717658 3.883193 3.881730 0.000000 40 H 4.600802 4.432771 2.730507 1.783157 0.000000 41 H 3.050828 3.553640 3.960989 5.046386 4.401463 42 H 5.169329 2.483563 3.791767 2.433696 3.074381 43 H 2.224428 4.059275 3.406474 3.715495 2.391857 44 H 3.652286 2.307826 4.732992 2.671257 2.684418 45 H 6.864274 8.016368 2.361307 5.541234 4.297420 46 H 2.863833 5.866770 4.955723 7.038480 5.867094 41 42 43 44 45 41 H 0.000000 42 H 3.363722 0.000000 43 H 3.049733 3.750822 0.000000 44 H 3.829411 2.801966 2.429135 0.000000 45 H 6.152059 6.026947 5.173698 6.743960 0.000000 46 H 2.589744 5.816191 3.906370 5.637942 6.503017 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.998434 -0.760405 0.237061 2 15 0 1.319675 0.944820 1.838152 3 15 0 5.236482 -0.509911 -1.360906 4 8 0 1.620903 0.004128 0.482371 5 8 0 3.762746 0.105719 -0.910900 6 8 0 -0.273976 0.805699 1.919764 7 8 0 2.533324 -2.095174 -0.474073 8 8 0 1.780183 0.009191 3.035598 9 8 0 6.198333 -0.097809 -0.168570 10 8 0 5.721554 0.467062 -2.515130 11 8 0 -4.601718 2.919834 -1.054241 12 8 0 -2.160176 4.056269 -1.236438 13 8 0 -1.521645 1.119589 -0.529114 14 8 0 3.854573 -0.855556 1.461039 15 8 0 1.846446 2.313754 1.705877 16 8 0 5.059908 -1.945123 -1.705406 17 8 0 -5.284661 -4.099032 0.014918 18 7 0 -3.424320 -0.060596 -1.185303 19 7 0 -2.436280 -1.274983 0.750715 20 7 0 -3.473129 -3.364222 1.239547 21 7 0 -5.027121 -1.566169 -1.688225 22 6 0 -1.107905 1.974496 1.709541 23 6 0 -2.780549 1.239258 -1.172847 24 6 0 -1.236698 2.317639 0.226311 25 6 0 -3.536344 2.319081 -0.368811 26 6 0 -2.396063 3.300293 -0.065468 27 6 0 -3.319613 -1.090288 -0.281346 28 6 0 -4.442425 -3.238571 0.192888 29 6 0 -4.303541 -2.010560 -0.595906 30 6 0 -2.578272 -2.461852 1.442422 31 6 0 -4.489152 -0.422440 -2.012864 32 1 0 3.282382 -2.462029 -1.007530 33 1 0 2.683912 -0.357358 2.870085 34 1 0 5.608470 0.064010 -3.393165 35 1 0 5.789761 -0.325749 0.696265 36 1 0 -5.367739 2.326864 -0.997366 37 1 0 -1.466116 4.707001 -1.048437 38 1 0 -1.624206 -0.679884 0.872889 39 1 0 -0.694577 2.824640 2.259226 40 1 0 -2.068891 1.694053 2.146601 41 1 0 -2.672336 1.573252 -2.211625 42 1 0 -0.285652 2.720798 -0.137620 43 1 0 -3.867059 1.867125 0.578921 44 1 0 -2.627329 3.944922 0.794626 45 1 0 -1.841907 -2.596460 2.234916 46 1 0 -4.784573 0.212326 -2.838611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1798310 0.0674840 0.0600484 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4131.1298264005 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50695648 A.U. after 12 cycles Convg = 0.5347D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000398146 RMS 0.000053832 Step number 76 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.23D+00 RLast= 4.87D-02 DXMaxT set to 2.62D-01 Eigenvalues --- -0.07024 0.00213 0.00310 0.00423 0.00485 Eigenvalues --- 0.00565 0.00690 0.00719 0.00935 0.01190 Eigenvalues --- 0.01271 0.01323 0.01544 0.01829 0.01942 Eigenvalues --- 0.02194 0.02344 0.02466 0.02531 0.02773 Eigenvalues --- 0.02850 0.02970 0.03346 0.03644 0.04297 Eigenvalues --- 0.04454 0.04800 0.05029 0.05329 0.05467 Eigenvalues --- 0.05514 0.05528 0.05686 0.05941 0.05984 Eigenvalues --- 0.05990 0.06876 0.07525 0.07714 0.08089 Eigenvalues --- 0.08476 0.09858 0.11721 0.12641 0.13123 Eigenvalues --- 0.13798 0.14089 0.14479 0.14901 0.14988 Eigenvalues --- 0.15368 0.15647 0.15903 0.15957 0.16012 Eigenvalues --- 0.16079 0.16135 0.16142 0.16262 0.16896 Eigenvalues --- 0.17081 0.17197 0.17257 0.17730 0.18510 Eigenvalues --- 0.19767 0.20184 0.20764 0.21446 0.22117 Eigenvalues --- 0.22577 0.22833 0.23325 0.23825 0.24618 Eigenvalues --- 0.24893 0.24974 0.25133 0.25498 0.26333 Eigenvalues --- 0.27065 0.27715 0.28298 0.29476 0.30493 Eigenvalues --- 0.33922 0.34080 0.34173 0.34230 0.34294 Eigenvalues --- 0.34468 0.34683 0.37076 0.38000 0.38751 Eigenvalues --- 0.40011 0.40366 0.41666 0.42632 0.44163 Eigenvalues --- 0.45013 0.45679 0.49408 0.50603 0.51096 Eigenvalues --- 0.51485 0.51519 0.54601 0.55050 0.55649 Eigenvalues --- 0.56390 0.57188 0.58546 0.60863 0.61432 Eigenvalues --- 0.63718 0.66429 0.70880 0.75548 0.77200 Eigenvalues --- 0.78534 0.81024 0.84270 0.91913 0.95297 Eigenvalues --- 0.95474 0.96879 0.99147 1.00188 1.00368 Eigenvalues --- 1.02173 1.148101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.070239 Eigenvector: 1 R1 0.01476 R2 -0.03851 R3 0.00748 R4 0.01145 R5 -0.00623 R6 -0.00079 R7 0.00906 R8 -0.00062 R9 0.04247 R10 0.00095 R11 0.00762 R12 -0.00087 R13 -0.05675 R14 -0.00686 R15 0.01265 R16 0.00906 R17 0.00330 R18 0.00887 R19 -0.00374 R20 0.00103 R21 -0.00015 R22 0.02641 R23 -0.01759 R24 0.00057 R25 -0.02392 R26 0.01546 R27 0.00266 R28 -0.00188 R29 0.00092 R30 0.00240 R31 0.01618 R32 -0.00139 R33 0.01551 R34 -0.00536 R35 0.00408 R36 0.00359 R37 0.00213 R38 -0.01765 R39 -0.00324 R40 0.00096 R41 0.00038 R42 0.01994 R43 -0.01333 R44 0.00064 R45 -0.00779 R46 -0.00296 R47 0.00787 R48 0.00161 A1 0.01431 A2 -0.01421 A3 -0.00621 A4 0.01723 A5 0.04780 A6 -0.05374 A7 -0.04298 A8 0.00052 A9 0.03500 A10 0.01214 A11 0.01192 A12 -0.02320 A13 0.00123 A14 -0.00609 A15 -0.02513 A16 -0.01564 A17 0.02757 A18 0.01377 A19 -0.06925 A20 -0.02063 A21 -0.03030 A22 -0.03024 A23 -0.00466 A24 -0.00947 A25 0.00153 A26 -0.00452 A27 0.00495 A28 -0.01187 A29 -0.01291 A30 0.02082 A31 -0.00212 A32 0.00501 A33 -0.01699 A34 0.00522 A35 0.00572 A36 0.00265 A37 -0.02399 A38 0.02446 A39 0.01524 A40 0.00424 A41 -0.01403 A42 -0.00463 A43 -0.03726 A44 0.00338 A45 -0.00182 A46 0.04183 A47 0.02632 A48 -0.03366 A49 -0.00072 A50 0.00989 A51 -0.01434 A52 -0.02984 A53 0.01836 A54 0.01652 A55 -0.01291 A56 -0.00276 A57 -0.00755 A58 -0.01084 A59 0.02006 A60 0.01629 A61 0.01127 A62 -0.02586 A63 -0.00364 A64 0.00353 A65 0.00594 A66 0.00821 A67 -0.01080 A68 0.00154 A69 0.00895 A70 -0.00919 A71 0.00884 A72 0.00035 A73 -0.00279 A74 0.01013 A75 -0.00763 A76 -0.01399 A77 0.01519 A78 -0.00142 A79 0.00076 A80 0.01424 A81 -0.01471 D1 0.23742 D2 0.21904 D3 0.30201 D4 -0.16938 D5 -0.17315 D6 -0.19680 D7 0.18151 D8 0.16540 D9 0.12459 D10 -0.24117 D11 -0.24049 D12 -0.24586 D13 -0.13026 D14 -0.12253 D15 -0.11077 D16 -0.12255 D17 -0.16450 D18 -0.15415 D19 0.03612 D20 0.05460 D21 0.05551 D22 0.00504 D23 -0.00617 D24 0.01967 D25 0.07198 D26 0.07753 D27 0.04360 D28 -0.03284 D29 -0.03911 D30 -0.05295 D31 0.08970 D32 0.06514 D33 0.07880 D34 0.02172 D35 0.02607 D36 0.03578 D37 -0.08085 D38 -0.04933 D39 -0.08837 D40 0.01636 D41 0.04676 D42 0.02961 D43 -0.03309 D44 -0.03752 D45 -0.04146 D46 0.00578 D47 0.00135 D48 -0.00259 D49 0.00612 D50 0.02535 D51 -0.02942 D52 -0.01019 D53 -0.02689 D54 -0.04243 D55 0.00215 D56 -0.01339 D57 0.07061 D58 0.04867 D59 0.03655 D60 0.01461 D61 -0.05219 D62 -0.02821 D63 -0.01522 D64 0.00876 D65 0.00860 D66 0.00324 D67 0.02681 D68 0.00156 D69 -0.01326 D70 0.04929 D71 0.00677 D72 0.02375 D73 -0.14990 D74 -0.15692 D75 -0.14294 D76 -0.13216 D77 -0.13917 D78 -0.12520 D79 -0.14466 D80 -0.15167 D81 -0.13770 D82 0.00680 D83 0.02371 D84 0.00342 D85 -0.01350 D86 0.00340 D87 -0.01688 D88 0.02406 D89 0.04096 D90 0.02068 D91 -0.00681 D92 -0.03020 D93 -0.01582 D94 0.00501 D95 -0.01837 D96 -0.00399 D97 -0.00968 D98 -0.03306 D99 -0.01868 D100 0.03287 D101 0.02847 D102 0.01581 D103 0.00937 D104 0.00498 D105 -0.00769 D106 0.03252 D107 0.02812 D108 0.01546 D109 0.01487 D110 -0.04039 D111 0.03257 D112 -0.02269 D113 -0.07849 D114 -0.01042 D115 -0.07283 D116 -0.00477 Cosine: -0.271 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.20471 1.21147 -0.47809 0.05340 0.08389 DIIS coeff's: -0.09019 -0.03207 0.01619 0.03071 Cosine: 0.961 > 0.500 Length: 0.837 GDIIS step was calculated using 9 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.02995574 RMS(Int)= 0.00011642 Iteration 2 RMS(Cart)= 0.00024892 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01308 -0.00002 -0.00006 -0.00008 -0.00014 3.01294 R2 3.07750 0.00007 0.00044 -0.00014 0.00030 3.07781 R3 2.99010 -0.00009 -0.00018 0.00009 -0.00008 2.99001 R4 2.82838 -0.00003 0.00011 -0.00001 0.00010 2.82848 R5 3.16989 0.00022 0.00014 0.00090 0.00103 3.17092 R6 3.02695 -0.00004 0.00024 -0.00019 0.00006 3.02701 R7 3.00065 -0.00002 -0.00030 -0.00008 -0.00038 3.00027 R8 2.78308 -0.00001 0.00006 -0.00004 0.00002 2.78309 R9 3.13570 -0.00013 0.00015 -0.00039 -0.00025 3.13545 R10 2.99785 0.00004 0.00007 -0.00004 0.00003 2.99789 R11 3.00104 -0.00002 0.00015 -0.00015 0.00001 3.00105 R12 2.80908 0.00008 0.00005 -0.00002 0.00003 2.80912 R13 2.74220 0.00004 -0.00008 0.00035 0.00027 2.74247 R14 1.87097 0.00004 0.00008 -0.00014 -0.00006 1.87091 R15 1.86928 0.00001 0.00006 -0.00003 0.00003 1.86931 R16 1.85812 0.00003 0.00005 0.00004 0.00010 1.85822 R17 1.83818 0.00002 0.00002 -0.00004 -0.00002 1.83816 R18 2.64949 0.00000 0.00004 -0.00009 -0.00005 2.64943 R19 1.83375 0.00000 0.00000 0.00002 0.00003 1.83378 R20 2.67135 -0.00001 0.00002 0.00003 0.00006 2.67140 R21 1.83266 0.00001 -0.00002 0.00002 -0.00000 1.83266 R22 2.68151 0.00009 0.00002 -0.00003 -0.00001 2.68150 R23 2.73010 0.00002 -0.00008 0.00005 -0.00003 2.73007 R24 2.30006 0.00000 -0.00005 0.00002 -0.00003 2.30003 R25 2.74122 0.00001 -0.00011 0.00021 0.00010 2.74132 R26 2.59682 -0.00005 0.00005 -0.00014 -0.00009 2.59673 R27 2.63863 0.00001 0.00001 -0.00000 0.00000 2.63863 R28 2.59074 -0.00007 0.00007 -0.00001 0.00006 2.59080 R29 2.60979 0.00005 0.00007 -0.00001 0.00006 2.60985 R30 1.91650 0.00004 0.00003 -0.00004 -0.00001 1.91649 R31 2.70622 -0.00002 0.00015 -0.00012 0.00003 2.70624 R32 2.43195 0.00003 -0.00005 0.00005 0.00000 2.43195 R33 2.61453 0.00003 0.00003 -0.00008 -0.00004 2.61449 R34 2.46601 0.00000 -0.00001 0.00005 0.00004 2.46606 R35 2.88721 -0.00001 -0.00013 -0.00012 -0.00024 2.88696 R36 2.06641 -0.00000 -0.00008 0.00005 -0.00003 2.06638 R37 2.06419 0.00001 0.00003 -0.00004 -0.00001 2.06418 R38 2.91760 -0.00003 0.00001 0.00011 0.00012 2.91772 R39 2.07209 -0.00002 0.00002 -0.00004 -0.00001 2.07208 R40 2.92442 -0.00001 0.00006 -0.00000 0.00006 2.92448 R41 2.06964 0.00001 0.00011 -0.00001 0.00010 2.06974 R42 2.90000 -0.00002 -0.00017 0.00007 -0.00010 2.89989 R43 2.08027 -0.00002 0.00005 -0.00004 0.00000 2.08028 R44 2.07766 -0.00000 -0.00004 -0.00001 -0.00005 2.07761 R45 2.61436 -0.00003 -0.00005 0.00001 -0.00004 2.61432 R46 2.77056 -0.00001 0.00001 0.00004 0.00005 2.77060 R47 2.06006 0.00002 -0.00000 -0.00001 -0.00001 2.06005 R48 2.04585 0.00000 0.00001 0.00000 0.00001 2.04586 A1 1.83269 -0.00009 0.00071 -0.00006 0.00066 1.83334 A2 1.79228 0.00003 0.00017 -0.00012 0.00005 1.79233 A3 1.98107 0.00006 -0.00051 0.00019 -0.00032 1.98075 A4 1.84397 0.00001 -0.00009 -0.00009 -0.00018 1.84380 A5 1.91963 0.00002 -0.00033 0.00005 -0.00028 1.91935 A6 2.07379 -0.00004 0.00017 -0.00001 0.00017 2.07396 A7 1.74278 0.00000 0.00146 -0.00010 0.00136 1.74414 A8 1.79979 0.00004 -0.00011 -0.00004 -0.00016 1.79963 A9 1.96540 -0.00001 -0.00109 -0.00006 -0.00116 1.96424 A10 1.77107 0.00009 -0.00066 -0.00024 -0.00090 1.77017 A11 2.02770 -0.00011 -0.00023 0.00021 -0.00003 2.02767 A12 2.10796 0.00001 0.00082 0.00017 0.00099 2.10895 A13 1.81140 0.00001 -0.00018 0.00009 -0.00008 1.81131 A14 1.81331 0.00002 0.00001 0.00013 0.00014 1.81345 A15 1.89184 0.00001 -0.00004 -0.00000 -0.00005 1.89180 A16 1.77344 -0.00003 0.00028 -0.00016 0.00012 1.77356 A17 2.09095 0.00001 0.00028 -0.00011 0.00017 2.09112 A18 2.05083 -0.00002 -0.00036 0.00008 -0.00028 2.05055 A19 2.15124 0.00012 -0.00154 -0.00044 -0.00198 2.14926 A20 1.99399 0.00010 -0.00031 0.00041 0.00010 1.99409 A21 2.08797 -0.00040 -0.00101 -0.00007 -0.00107 2.08690 A22 1.90957 -0.00006 -0.00017 0.00002 -0.00015 1.90942 A23 1.93598 0.00001 -0.00068 0.00008 -0.00060 1.93539 A24 1.92721 0.00008 -0.00035 0.00024 -0.00011 1.92710 A25 1.94512 -0.00003 0.00000 -0.00007 -0.00006 1.94505 A26 1.88531 -0.00002 0.00001 -0.00002 -0.00001 1.88530 A27 1.89408 0.00004 -0.00007 0.00010 0.00003 1.89410 A28 1.92012 -0.00003 0.00001 0.00015 0.00015 1.92027 A29 2.25491 -0.00008 -0.00025 -0.00007 -0.00031 2.25459 A30 2.18432 0.00009 -0.00008 0.00014 0.00006 2.18438 A31 1.82741 -0.00000 0.00003 -0.00004 -0.00002 1.82739 A32 2.01150 -0.00001 -0.00019 0.00014 -0.00005 2.01145 A33 2.12652 -0.00005 0.00003 -0.00011 -0.00008 2.12644 A34 2.12501 0.00005 0.00000 -0.00009 -0.00008 2.12493 A35 2.12273 0.00003 -0.00009 0.00008 -0.00000 2.12273 A36 1.83622 -0.00002 0.00001 -0.00002 -0.00001 1.83621 A37 1.94979 -0.00025 -0.00032 -0.00013 -0.00044 1.94934 A38 1.91363 0.00005 -0.00042 -0.00012 -0.00054 1.91309 A39 1.81402 0.00011 0.00060 -0.00041 0.00019 1.81420 A40 1.92331 0.00001 0.00015 0.00011 0.00027 1.92358 A41 1.95189 0.00011 -0.00023 0.00035 0.00012 1.95201 A42 1.90817 -0.00002 0.00023 0.00017 0.00040 1.90857 A43 1.89870 0.00005 -0.00009 0.00014 0.00006 1.89875 A44 1.83074 0.00003 0.00006 0.00013 0.00019 1.83093 A45 1.94755 -0.00006 0.00023 -0.00026 -0.00002 1.94753 A46 1.99758 -0.00008 -0.00027 -0.00008 -0.00036 1.99722 A47 1.88453 0.00004 -0.00007 0.00005 -0.00001 1.88452 A48 1.90565 0.00002 0.00015 -0.00000 0.00015 1.90580 A49 1.91559 -0.00007 -0.00006 0.00014 0.00008 1.91566 A50 1.85482 -0.00002 -0.00009 0.00004 -0.00005 1.85477 A51 1.87841 0.00004 0.00011 -0.00007 0.00005 1.87846 A52 1.97013 0.00016 0.00041 0.00001 0.00042 1.97055 A53 1.90929 -0.00009 0.00013 -0.00011 0.00001 1.90930 A54 1.93281 -0.00003 -0.00052 0.00000 -0.00052 1.93229 A55 2.00101 0.00002 0.00007 -0.00000 0.00007 2.00107 A56 1.96848 0.00000 -0.00004 0.00001 -0.00003 1.96845 A57 1.94821 -0.00002 0.00025 -0.00032 -0.00007 1.94814 A58 1.75828 -0.00002 -0.00002 0.00023 0.00021 1.75849 A59 1.88417 0.00001 -0.00013 0.00007 -0.00005 1.88411 A60 1.89184 0.00001 -0.00018 0.00007 -0.00011 1.89173 A61 1.95061 -0.00001 -0.00002 -0.00017 -0.00020 1.95041 A62 1.87778 -0.00006 0.00010 -0.00011 -0.00001 1.87777 A63 1.94933 0.00002 0.00004 -0.00003 0.00001 1.94935 A64 1.75986 0.00007 -0.00011 0.00010 -0.00000 1.75985 A65 1.96318 -0.00001 0.00005 0.00006 0.00011 1.96329 A66 1.95328 -0.00001 -0.00007 0.00015 0.00008 1.95336 A67 2.27214 -0.00007 -0.00005 -0.00003 -0.00008 2.27206 A68 1.86992 0.00003 -0.00003 0.00008 0.00005 1.86997 A69 2.14099 0.00004 0.00007 -0.00004 0.00004 2.14102 A70 2.10971 0.00000 0.00000 0.00003 0.00003 2.10974 A71 2.18833 0.00001 0.00006 -0.00008 -0.00002 2.18831 A72 1.98515 -0.00001 -0.00006 0.00005 -0.00001 1.98514 A73 1.91538 -0.00001 0.00002 -0.00003 -0.00001 1.91537 A74 2.27085 0.00002 -0.00007 0.00008 0.00001 2.27085 A75 2.09694 -0.00001 0.00006 -0.00005 0.00000 2.09695 A76 2.20822 -0.00005 0.00020 -0.00017 0.00003 2.20825 A77 1.98316 0.00003 -0.00011 0.00011 -0.00001 1.98315 A78 2.09175 0.00002 -0.00008 0.00007 -0.00002 2.09173 A79 1.97585 0.00000 -0.00003 0.00002 -0.00001 1.97584 A80 2.10390 0.00004 -0.00006 0.00007 0.00002 2.10392 A81 2.20327 -0.00004 0.00008 -0.00009 -0.00001 2.20326 D1 -1.83866 0.00002 0.01040 0.00132 0.01172 -1.82694 D2 2.51971 0.00003 0.01019 0.00148 0.01167 2.53138 D3 0.25860 0.00002 0.01018 0.00145 0.01162 0.27023 D4 -3.12804 -0.00003 0.00015 -0.00050 -0.00035 -3.12839 D5 -1.24069 -0.00003 0.00058 -0.00069 -0.00011 -1.24080 D6 1.01759 -0.00006 0.00051 -0.00072 -0.00021 1.01738 D7 2.72438 -0.00003 -0.00111 0.00108 -0.00003 2.72435 D8 0.80805 0.00006 -0.00192 0.00122 -0.00070 0.80735 D9 -1.35629 0.00005 -0.00152 0.00123 -0.00029 -1.35658 D10 -2.66455 -0.00016 -0.00831 -0.00063 -0.00893 -2.67349 D11 -0.84333 -0.00006 -0.00862 -0.00092 -0.00953 -0.85286 D12 1.45660 -0.00003 -0.00840 -0.00078 -0.00918 1.44742 D13 -1.99589 0.00007 0.01660 0.00112 0.01772 -1.97817 D14 2.44273 0.00001 0.01650 0.00125 0.01775 2.46048 D15 0.12198 0.00000 0.01615 0.00108 0.01722 0.13920 D16 0.86771 -0.00000 0.00057 -0.00005 0.00052 0.86823 D17 2.66711 0.00004 0.00190 -0.00023 0.00167 2.66878 D18 -1.34443 -0.00003 0.00157 -0.00005 0.00153 -1.34290 D19 -1.33723 -0.00006 0.00120 -0.00114 0.00006 -1.33717 D20 3.09742 -0.00005 0.00095 -0.00104 -0.00009 3.09734 D21 0.90346 -0.00003 0.00140 -0.00121 0.00019 0.90365 D22 0.84411 0.00000 -0.00242 0.00233 -0.00009 0.84402 D23 2.72258 0.00002 -0.00237 0.00245 0.00008 2.72266 D24 -1.26766 -0.00003 -0.00239 0.00232 -0.00007 -1.26773 D25 -1.80249 -0.00001 -0.00328 0.00246 -0.00082 -1.80331 D26 2.60371 -0.00002 -0.00319 0.00237 -0.00081 2.60290 D27 0.28648 0.00000 -0.00354 0.00260 -0.00094 0.28554 D28 1.36119 -0.00013 0.00271 -0.00214 0.00057 1.36176 D29 -0.77617 -0.00001 0.00302 -0.00211 0.00091 -0.77526 D30 -2.81450 -0.00006 0.00263 -0.00204 0.00059 -2.81391 D31 1.40875 0.00002 -0.00053 -0.00109 -0.00162 1.40713 D32 -2.87549 0.00000 -0.00054 -0.00079 -0.00133 -2.87681 D33 -0.74054 -0.00000 -0.00062 -0.00092 -0.00154 -0.74208 D34 -1.26583 0.00002 -0.00297 -0.00054 -0.00351 -1.26934 D35 3.10089 -0.00002 -0.00289 -0.00052 -0.00340 3.09749 D36 0.95080 0.00001 -0.00289 -0.00062 -0.00351 0.94729 D37 -2.52335 0.00005 0.00110 0.00076 0.00186 -2.52149 D38 -0.37865 -0.00000 0.00077 0.00081 0.00158 -0.37707 D39 1.68249 0.00001 0.00110 0.00076 0.00186 1.68435 D40 2.06371 0.00017 -0.00058 -0.00031 -0.00088 2.06283 D41 -0.07182 0.00002 -0.00099 -0.00042 -0.00141 -0.07323 D42 -2.14311 0.00005 -0.00039 -0.00041 -0.00080 -2.14391 D43 0.53077 0.00006 0.00153 0.00019 0.00172 0.53249 D44 -1.51008 0.00004 0.00168 -0.00002 0.00166 -1.50842 D45 2.64716 0.00004 0.00172 -0.00000 0.00172 2.64887 D46 -2.83585 0.00004 -0.00052 0.00039 -0.00013 -2.83598 D47 1.40648 0.00002 -0.00037 0.00018 -0.00019 1.40630 D48 -0.71947 0.00002 -0.00033 0.00020 -0.00013 -0.71960 D49 -0.20659 0.00002 -0.00186 0.00069 -0.00118 -0.20776 D50 2.95291 -0.00000 -0.00139 -0.00019 -0.00158 2.95133 D51 3.12476 0.00003 -0.00013 0.00050 0.00037 3.12513 D52 0.00107 0.00000 0.00034 -0.00038 -0.00004 0.00103 D53 -2.96147 0.00002 0.00172 -0.00025 0.00147 -2.96001 D54 0.19842 0.00002 0.00167 -0.00010 0.00157 0.19999 D55 0.00037 -0.00001 0.00005 -0.00010 -0.00005 0.00033 D56 -3.12292 -0.00001 0.00000 0.00005 0.00005 -3.12287 D57 -3.09903 -0.00001 0.00035 -0.00100 -0.00065 -3.09968 D58 0.02224 0.00001 -0.00018 -0.00000 -0.00019 0.02205 D59 -0.16835 -0.00002 -0.00043 -0.00132 -0.00175 -0.17011 D60 2.95292 0.00001 -0.00097 -0.00032 -0.00129 2.95163 D61 -0.04530 -0.00001 0.00008 -0.00003 0.00005 -0.04525 D62 3.10753 0.00001 0.00019 -0.00001 0.00018 3.10771 D63 -2.97618 0.00000 0.00085 0.00030 0.00116 -2.97502 D64 0.17665 0.00002 0.00097 0.00031 0.00129 0.17793 D65 -3.13882 -0.00001 0.00054 -0.00081 -0.00027 -3.13908 D66 0.00221 -0.00001 0.00059 -0.00091 -0.00032 0.00188 D67 0.03315 0.00001 -0.00031 0.00053 0.00022 0.03337 D68 -3.12031 -0.00000 -0.00044 0.00052 0.00008 -3.12023 D69 0.00229 -0.00001 0.00063 -0.00076 -0.00013 0.00216 D70 -3.13379 -0.00001 -0.00015 -0.00034 -0.00049 -3.13428 D71 -0.00163 0.00002 -0.00042 0.00053 0.00011 -0.00152 D72 3.12042 0.00001 -0.00037 0.00037 0.00000 3.12042 D73 0.80839 0.00003 0.00364 0.00038 0.00402 0.81241 D74 2.87384 0.00007 0.00375 0.00052 0.00427 2.87811 D75 -1.24887 0.00008 0.00346 0.00045 0.00391 -1.24497 D76 2.94020 -0.00006 0.00299 0.00022 0.00321 2.94341 D77 -1.27754 -0.00003 0.00310 0.00036 0.00346 -1.27408 D78 0.88294 -0.00002 0.00282 0.00028 0.00310 0.88603 D79 -1.21670 -0.00001 0.00324 0.00075 0.00399 -1.21271 D80 0.84875 0.00002 0.00335 0.00090 0.00425 0.85299 D81 3.00922 0.00003 0.00306 0.00082 0.00388 3.01310 D82 2.79082 -0.00003 -0.00022 -0.00071 -0.00094 2.78989 D83 0.67228 -0.00003 -0.00020 -0.00087 -0.00107 0.67121 D84 -1.30906 -0.00003 0.00006 -0.00108 -0.00103 -1.31008 D85 -1.41288 0.00000 -0.00045 -0.00050 -0.00094 -1.41382 D86 2.75176 0.00001 -0.00042 -0.00066 -0.00108 2.75068 D87 0.77043 0.00000 -0.00017 -0.00086 -0.00103 0.76939 D88 0.70147 0.00001 -0.00061 -0.00048 -0.00109 0.70038 D89 -1.41708 0.00002 -0.00058 -0.00064 -0.00122 -1.41830 D90 2.88478 0.00002 -0.00033 -0.00085 -0.00118 2.88360 D91 -1.50273 0.00001 0.00077 -0.00002 0.00075 -1.50198 D92 0.48795 -0.00002 0.00081 -0.00015 0.00066 0.48862 D93 2.57134 0.00000 0.00069 0.00012 0.00081 2.57215 D94 2.67985 0.00001 0.00066 -0.00022 0.00045 2.68030 D95 -1.61265 -0.00003 0.00071 -0.00035 0.00036 -1.61229 D96 0.47074 -0.00000 0.00058 -0.00008 0.00050 0.47124 D97 0.53240 0.00003 0.00059 -0.00007 0.00051 0.53292 D98 2.52309 -0.00001 0.00063 -0.00021 0.00042 2.52351 D99 -1.67671 0.00002 0.00051 0.00006 0.00057 -1.67614 D100 -0.78073 0.00001 -0.00045 0.00026 -0.00019 -0.78092 D101 -2.82574 0.00001 -0.00041 0.00044 0.00004 -2.82570 D102 1.36694 -0.00001 -0.00037 0.00025 -0.00013 1.36681 D103 1.36065 0.00002 -0.00039 0.00040 0.00001 1.36066 D104 -0.68436 0.00002 -0.00035 0.00059 0.00023 -0.68413 D105 -2.77486 0.00000 -0.00032 0.00039 0.00007 -2.77479 D106 -2.94703 0.00002 -0.00061 0.00061 0.00000 -2.94703 D107 1.29114 0.00003 -0.00057 0.00080 0.00023 1.29137 D108 -0.79936 0.00001 -0.00054 0.00060 0.00007 -0.79930 D109 -0.00211 0.00001 -0.00061 0.00072 0.00011 -0.00200 D110 3.13461 0.00001 0.00008 0.00034 0.00042 3.13503 D111 -3.12746 -0.00001 -0.00018 -0.00008 -0.00026 -3.12772 D112 0.00926 -0.00001 0.00051 -0.00046 0.00006 0.00932 D113 -0.02842 0.00001 0.00022 0.00030 0.00052 -0.02790 D114 3.11917 0.00001 -0.00063 0.00076 0.00013 3.11930 D115 3.11377 0.00001 0.00017 0.00041 0.00058 3.11435 D116 -0.02182 0.00002 -0.00068 0.00087 0.00019 -0.02163 Item Value Threshold Converged? Maximum Force 0.000398 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.159717 0.010000 NO RMS Displacement 0.030010 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878032 0.000000 3 P 2.761472 5.255716 0.000000 4 O 1.594379 1.677981 4.091198 0.000000 5 O 1.628705 3.765510 1.659208 2.557863 0.000000 6 O 4.002162 1.601822 6.545245 2.511703 4.977449 7 O 1.582247 4.010946 3.256782 2.480757 2.558482 8 O 3.150313 1.587676 5.615031 2.558319 4.415263 9 O 3.292829 5.369202 1.586413 4.624631 2.554150 10 O 4.061819 6.200477 1.588085 5.101268 2.557584 11 O 8.527935 6.880358 10.401691 7.030389 8.806584 12 O 7.175231 5.586161 8.643737 5.776491 7.081480 13 O 4.944163 3.705665 6.994618 3.476201 5.389063 14 O 1.496768 3.130957 3.160856 2.585469 2.560895 15 O 3.589472 1.472750 5.355171 2.622867 3.906996 16 O 3.070393 5.904526 1.486521 4.518408 2.553258 17 O 8.974937 8.515530 11.268958 8.073646 10.077014 18 N 6.620266 5.719691 8.690036 5.318104 7.209821 19 N 5.512069 4.503406 8.034710 4.284509 6.601567 20 N 7.094670 6.480844 9.594685 6.185696 8.366273 21 N 8.309669 7.688770 10.358844 7.179769 9.013411 22 C 5.141129 2.639388 7.456921 3.574476 5.820681 23 C 6.266200 5.098654 8.202155 4.855075 6.641811 24 C 5.215104 3.318255 7.213432 3.667843 5.558026 25 C 7.237913 5.509455 9.254133 5.707400 7.630787 26 C 6.735786 4.791716 8.593581 5.206384 6.956174 27 C 6.367934 5.497952 8.677364 5.132606 7.241547 28 C 7.881792 7.315846 10.236913 6.908505 8.982133 29 C 7.481062 6.809761 9.732553 6.368337 8.385348 30 C 5.998081 5.199841 8.587602 4.994763 7.286691 31 C 7.831637 7.107446 9.767874 6.618476 8.360971 32 H 2.127074 4.855076 2.784297 3.325850 2.613490 33 H 2.684301 2.149235 4.943144 2.638205 3.957843 34 H 4.546923 6.814337 2.144210 5.562242 3.093929 35 H 2.861805 4.778360 2.138201 4.186964 2.622303 36 H 8.994462 7.396046 10.970649 7.505202 9.385679 37 H 7.136089 5.496410 8.440173 5.801692 6.912336 38 H 4.689493 3.505178 7.247249 3.358186 5.757587 39 H 5.518371 2.785261 7.680653 4.047760 6.080763 40 H 5.944572 3.483753 8.389041 4.383412 6.762889 41 H 6.585647 5.723988 8.209540 5.293960 6.717261 42 H 4.766987 3.100450 6.472354 3.348042 4.840444 43 H 7.357101 5.419033 9.599494 5.793890 7.963327 44 H 7.333457 5.063422 9.252385 5.785029 7.609860 45 H 5.600692 4.771889 8.272499 4.707779 7.027844 46 H 8.423033 7.729094 10.164874 7.217508 8.772930 6 7 8 9 10 6 O 0.000000 7 O 4.703708 0.000000 8 O 2.468590 4.169353 0.000000 9 O 6.856109 4.185071 5.454616 0.000000 10 O 7.460830 4.571165 6.819258 2.460370 0.000000 11 O 5.663034 8.722404 8.120379 11.231368 10.685547 12 O 4.907138 7.729946 7.081174 9.357247 8.698108 13 O 2.767705 5.156528 4.979235 7.819291 7.536418 14 O 4.475165 2.650989 2.745933 2.953023 4.587345 15 O 2.610790 4.962033 2.662074 5.298613 5.998421 16 O 7.015223 2.814731 6.090243 2.659193 2.628874 17 O 7.267134 8.147652 8.705309 12.211616 12.258688 18 N 4.509421 6.338168 6.695097 9.688261 9.280449 19 N 3.221792 5.226393 4.958408 8.791458 9.002334 20 N 5.300436 6.447138 6.489409 10.354290 10.718032 21 N 6.423446 7.696557 8.426903 11.449502 11.016926 22 C 1.451252 5.878104 3.741246 7.808003 8.148469 23 C 4.006248 6.295607 6.322164 9.129686 8.640700 24 C 2.465521 5.821622 4.723959 7.806866 7.675407 25 C 4.265127 7.492365 6.723128 10.018590 9.662753 26 C 3.830427 7.292785 6.157120 9.214640 8.898688 27 C 4.210819 5.969106 6.175528 9.594870 9.483136 28 C 6.060580 7.158662 7.565597 11.145607 11.221814 29 C 5.524169 6.875140 7.360192 10.716232 10.557317 30 C 4.027462 5.540018 5.250801 9.273807 9.712575 31 C 5.896254 7.384488 8.054131 10.865802 10.291369 32 H 5.656701 0.990044 4.978559 3.846463 4.098484 33 H 3.316614 3.777799 0.989196 4.650532 6.235482 34 H 7.959124 4.758266 7.480367 3.282002 0.972711 35 H 6.284574 3.886335 4.650422 0.983326 3.308647 36 H 6.066974 9.060123 8.529157 11.836091 11.331364 37 H 5.045043 7.862428 7.022078 9.044064 8.403686 38 H 2.265602 4.625959 4.085395 7.934213 8.203549 39 H 2.089764 6.481657 3.838826 7.847014 8.301203 40 H 2.015786 6.519168 4.299429 8.759957 9.145696 41 H 4.839890 6.569652 7.051630 9.247385 8.465529 42 H 2.808547 5.549004 4.654591 7.039417 6.798870 43 H 3.982952 7.602944 6.435853 10.275261 10.160993 44 H 4.082422 8.023469 6.325213 9.722601 9.580980 45 H 3.759381 5.251299 4.527196 8.802200 9.506522 46 H 6.585405 8.019584 8.804992 11.315556 10.533856 11 12 13 14 15 11 O 0.000000 12 O 2.699216 0.000000 13 O 3.606047 3.086786 0.000000 14 O 9.586946 8.198298 6.054638 0.000000 15 O 7.047145 5.275086 4.231505 3.755206 0.000000 16 O 10.813724 9.345387 7.342393 3.558915 6.318496 17 O 7.130964 8.821651 6.457062 9.828654 9.749567 18 N 3.207533 4.307227 2.333234 7.785408 6.478735 19 N 5.052966 5.694749 2.865181 6.360127 5.679152 20 N 6.782248 7.930453 5.200387 7.776508 7.803446 21 N 4.550085 6.327730 4.565844 9.457301 8.606672 22 C 4.554055 3.757800 2.431739 5.715019 2.973731 23 C 2.481022 2.885442 1.418989 7.431777 5.569251 24 C 3.650395 2.452491 1.444693 6.112109 3.429268 25 C 1.402020 2.379978 2.350422 8.242108 5.776264 26 C 2.446810 1.413646 2.394761 7.645773 4.706838 27 C 4.279793 5.360685 2.859846 7.395750 6.511190 28 C 6.283888 7.775026 5.296111 8.746939 8.535727 29 C 4.959677 6.465688 4.188446 8.505358 7.875719 30 C 6.266529 7.057717 4.222825 6.656541 6.524062 31 C 3.479152 5.108327 3.658723 9.048497 7.855166 32 H 9.525011 8.443653 5.993140 3.000469 5.669904 33 H 8.898547 7.727511 5.598850 1.900291 3.031428 34 H 10.829507 8.933643 7.752639 5.242551 6.703475 35 H 11.012169 9.250485 7.547423 2.146583 4.836413 36 H 0.970392 3.651790 4.058006 10.055602 7.711277 37 H 3.608250 0.969800 3.626483 8.072319 4.935460 38 H 5.053284 5.211146 2.283678 5.524312 4.669659 39 H 5.121962 3.985133 3.371674 5.902154 2.643441 40 H 4.262986 4.129113 2.789066 6.486410 3.986040 41 H 2.621990 2.717609 2.088214 7.859715 6.044454 42 H 4.416595 2.549878 2.060357 5.678570 2.860937 43 H 2.077217 3.316758 2.700259 8.234729 5.845084 44 H 2.892533 2.087081 3.310369 8.081436 4.846169 45 H 6.988521 7.508477 4.642609 6.039150 6.169714 46 H 3.248933 4.924216 4.099284 9.703912 8.325717 16 17 18 19 20 16 O 0.000000 17 O 10.784998 0.000000 18 N 8.719195 4.605454 0.000000 19 N 7.962964 4.078022 2.489741 0.000000 20 N 9.219607 2.306813 4.098302 2.383095 0.000000 21 N 10.130285 3.063057 2.255817 3.570110 3.770917 22 C 8.054722 7.558805 4.227812 3.634741 5.852800 23 C 8.467996 6.014640 1.450644 3.184005 5.242900 24 C 7.817244 7.587809 3.525812 3.821524 6.187205 25 C 9.671114 6.660886 2.518156 3.920237 5.904462 26 C 9.227006 7.941255 3.688589 4.645464 6.873085 27 C 8.578943 3.605772 1.374131 1.370992 2.739986 28 C 9.847827 1.217122 3.610469 2.862129 1.432082 29 C 9.478649 2.386923 2.218720 2.416874 2.427137 30 C 8.348874 3.470262 3.658755 1.381073 1.286934 31 C 9.690751 4.273413 1.396303 3.546585 4.501630 32 H 1.978208 8.855393 7.131243 6.145917 7.258960 33 H 5.397282 9.252870 7.331795 5.614918 7.043510 34 H 2.680186 12.239410 9.325795 9.198677 10.840637 35 H 2.987306 11.757824 9.415165 8.302931 9.802879 36 H 11.278363 6.503380 3.083614 4.961048 6.399615 37 H 9.278319 9.656878 5.157289 6.321194 8.625253 38 H 7.308984 5.081790 2.803524 1.014161 3.279980 39 H 8.440833 8.598918 5.255447 4.698099 6.853839 40 H 8.880574 6.950663 3.997802 3.291815 5.316471 41 H 8.486208 6.630355 2.070847 4.116374 6.077430 42 H 7.221038 8.456511 4.322868 4.622657 7.004800 43 H 9.968663 6.154364 2.649669 3.454502 5.283766 44 H 9.966015 8.503732 4.538283 5.220712 7.367187 45 H 8.053127 4.363330 4.542268 2.074246 2.059378 46 H 10.144127 5.194282 2.158302 4.539775 5.580610 21 22 23 24 25 21 N 0.000000 22 C 6.277650 0.000000 23 C 3.630840 3.412290 0.000000 24 C 5.753921 1.527715 2.346172 0.000000 25 C 4.364577 3.214894 1.543993 2.375381 0.000000 26 C 5.764491 2.563037 2.371284 1.547568 1.534557 27 C 2.263000 4.268618 2.551705 4.024774 3.416141 28 C 2.584070 6.366924 4.967471 6.412809 5.656894 29 C 1.383528 5.600754 3.634905 5.366515 4.401412 30 C 4.074311 4.676041 4.536047 5.108470 5.199381 31 C 1.304980 5.569295 2.527178 4.806060 3.335365 32 H 8.412310 6.801872 7.088691 6.665622 8.336817 33 H 9.033245 4.602779 6.976348 5.428933 7.504663 34 H 10.947360 8.626761 8.755037 8.033331 9.871717 35 H 11.164593 7.329656 8.905431 7.504561 9.740884 36 H 3.966830 5.059635 2.811326 4.308384 1.936250 37 H 7.242883 3.900205 3.712027 2.719342 3.232543 38 H 4.350147 2.827390 3.033952 3.089209 3.766745 39 H 7.319927 1.093481 4.317058 2.164249 3.901836 40 H 5.832131 1.092315 3.423339 2.183752 2.979025 41 H 3.959434 4.241098 1.096498 2.926489 2.167816 42 H 6.577787 2.155178 3.081233 1.095258 3.283482 43 H 4.272427 2.983771 2.154876 2.691877 1.100835 44 H 6.502078 2.651806 3.349067 2.214783 2.196181 45 H 5.157330 4.653613 5.215648 5.340383 5.812715 46 H 2.131981 6.107436 2.801215 5.139821 3.478447 26 27 28 29 30 26 C 0.000000 27 C 4.490444 0.000000 28 C 6.854167 2.469972 0.000000 29 C 5.666332 1.383441 1.466141 0.000000 30 C 5.956151 2.324266 2.374815 2.708331 0.000000 31 C 4.693853 2.193574 3.577465 2.136421 4.444048 32 H 8.113738 6.813927 7.923931 7.654010 6.426723 33 H 6.911690 6.815775 8.137632 7.969161 5.844812 34 H 9.208448 9.571962 11.251762 10.568180 9.910060 35 H 8.963040 9.211467 10.685273 10.338596 8.702800 36 H 3.263011 4.046673 5.763932 4.482387 6.053571 37 H 1.951928 6.134966 8.574900 7.306705 7.669509 38 H 4.160239 2.091650 3.866659 3.332615 2.099980 39 H 2.918718 5.350896 7.415850 6.670585 5.665234 40 H 2.755401 3.892769 5.802542 5.114462 4.234901 41 H 2.769592 3.352669 5.663291 4.256461 5.444829 42 H 2.189408 4.872926 7.272675 6.223761 5.881814 43 H 2.152323 3.126136 5.148873 4.072324 4.595308 44 H 1.099424 5.193272 7.430205 6.338848 6.435724 45 H 6.350689 3.283877 3.368215 3.796909 1.090131 46 H 4.789540 3.222146 4.606079 3.194100 5.508739 31 32 33 34 35 31 C 0.000000 32 H 8.104199 0.000000 33 H 8.670976 4.458105 0.000000 34 H 10.236543 4.180712 6.924312 0.000000 35 H 10.639942 3.708473 3.788607 4.111910 0.000000 36 H 3.058562 9.876228 9.325840 11.444778 11.584137 37 H 6.033285 8.542211 7.626293 8.703655 8.965721 38 H 4.074444 5.582716 4.756631 8.468091 7.440690 39 H 6.569904 7.367972 4.688502 8.868341 7.359387 40 H 5.252887 7.479193 5.230610 9.592875 8.235160 41 H 2.706258 7.260666 7.623068 8.490195 9.138323 42 H 5.574269 6.307068 5.221496 7.190857 6.821428 43 H 3.512525 8.508033 7.289861 10.421069 9.897859 44 H 5.515287 8.873925 7.144712 9.968720 9.413937 45 H 5.456903 6.151575 5.092144 9.783218 8.147943 46 H 1.082622 8.686014 9.410020 10.430116 11.166217 36 37 38 39 40 36 H 0.000000 37 H 4.569749 0.000000 38 H 5.152892 5.721651 0.000000 39 H 5.715890 3.883996 3.878817 0.000000 40 H 4.601777 4.435755 2.722943 1.783393 0.000000 41 H 3.049367 3.556394 3.961084 5.046812 4.400527 42 H 5.169068 2.485223 3.790634 2.434885 3.074563 43 H 2.224774 4.058995 3.406076 3.713136 2.392206 44 H 3.652711 2.306708 4.731515 2.669568 2.688579 45 H 6.862705 8.015169 2.361332 5.534930 4.286248 46 H 2.863145 5.869211 4.955649 7.037246 5.864424 41 42 43 44 45 41 H 0.000000 42 H 3.365225 0.000000 43 H 3.049718 3.750800 0.000000 44 H 3.830317 2.801510 2.429027 0.000000 45 H 6.152361 6.025178 5.170604 6.739688 0.000000 46 H 2.589786 5.817277 3.906019 5.638684 6.503019 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.997512 -0.783756 0.212252 2 15 0 1.323889 0.876795 1.862896 3 15 0 5.248502 -0.480816 -1.358416 4 8 0 1.621602 -0.023484 0.478524 5 8 0 3.774277 0.123378 -0.895188 6 8 0 -0.271557 0.753477 1.934865 7 8 0 2.531818 -2.087074 -0.554557 8 8 0 1.767962 -0.101980 3.031447 9 8 0 6.203156 -0.120530 -0.143699 10 8 0 5.746491 0.538450 -2.469774 11 8 0 -4.557849 2.971896 -1.027612 12 8 0 -2.097626 4.070980 -1.185975 13 8 0 -1.508805 1.116286 -0.514171 14 8 0 3.844510 -0.931074 1.437489 15 8 0 1.866631 2.243095 1.775450 16 8 0 5.068131 -1.900432 -1.760787 17 8 0 -5.360391 -4.044423 -0.038752 18 7 0 -3.427971 -0.025648 -1.190018 19 7 0 -2.467394 -1.276742 0.736343 20 7 0 -3.541446 -3.352921 1.200058 21 7 0 -5.054075 -1.498622 -1.714277 22 6 0 -1.090841 1.934926 1.737160 23 6 0 -2.763566 1.263555 -1.160249 24 6 0 -1.208235 2.299568 0.258252 25 6 0 -3.505091 2.345494 -0.345717 26 6 0 -2.350552 3.304334 -0.025511 27 6 0 -3.343741 -1.066485 -0.296820 28 6 0 -4.504467 -3.200206 0.151188 29 6 0 -4.341913 -1.966642 -0.624354 30 6 0 -2.632120 -2.468054 1.415316 31 6 0 -4.495868 -0.360685 -2.024888 32 1 0 3.283079 -2.435586 -1.097082 33 1 0 2.668624 -0.472467 2.858080 34 1 0 5.638841 0.170398 -3.363707 35 1 0 5.786977 -0.380504 0.708438 36 1 0 -5.333161 2.390088 -0.982300 37 1 0 -1.396174 4.710159 -0.986157 38 1 0 -1.645274 -0.697411 0.866793 39 1 0 -0.669562 2.772158 2.300424 40 1 0 -2.057146 1.659954 2.165873 41 1 0 -2.646699 1.607964 -2.194673 42 1 0 -0.249528 2.692661 -0.096641 43 1 0 -3.846938 1.887189 0.594994 44 1 0 -2.574970 3.941799 0.841674 45 1 0 -1.901153 -2.623236 2.209035 46 1 0 -4.777699 0.287677 -2.844807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1809260 0.0671484 0.0599474 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4130.5241888407 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50696764 A.U. after 12 cycles Convg = 0.7871D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000113329 RMS 0.000025839 Step number 77 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.24D+00 RLast= 4.29D-02 DXMaxT set to 2.62D-01 Eigenvalues --- -0.07820 0.00173 0.00298 0.00420 0.00513 Eigenvalues --- 0.00543 0.00693 0.00815 0.00915 0.01180 Eigenvalues --- 0.01319 0.01337 0.01546 0.01785 0.01942 Eigenvalues --- 0.02194 0.02345 0.02469 0.02542 0.02778 Eigenvalues --- 0.02846 0.03007 0.03346 0.03658 0.04280 Eigenvalues --- 0.04482 0.04872 0.05054 0.05379 0.05467 Eigenvalues --- 0.05513 0.05593 0.05713 0.05931 0.05976 Eigenvalues --- 0.06132 0.06867 0.07541 0.07708 0.08043 Eigenvalues --- 0.08727 0.09868 0.11855 0.12657 0.13192 Eigenvalues --- 0.13801 0.14070 0.14624 0.14980 0.15328 Eigenvalues --- 0.15348 0.15702 0.15936 0.15978 0.16009 Eigenvalues --- 0.16080 0.16131 0.16142 0.16267 0.16803 Eigenvalues --- 0.17092 0.17254 0.17311 0.17664 0.18591 Eigenvalues --- 0.19883 0.20298 0.20752 0.21490 0.22075 Eigenvalues --- 0.22577 0.22856 0.23279 0.23831 0.24575 Eigenvalues --- 0.24884 0.25000 0.25112 0.25552 0.26537 Eigenvalues --- 0.27034 0.27750 0.28224 0.29166 0.30158 Eigenvalues --- 0.33921 0.34076 0.34168 0.34257 0.34291 Eigenvalues --- 0.34425 0.35184 0.35852 0.38013 0.38042 Eigenvalues --- 0.40054 0.40393 0.41738 0.42477 0.44166 Eigenvalues --- 0.45164 0.45662 0.49189 0.50344 0.51100 Eigenvalues --- 0.51375 0.51500 0.54578 0.54880 0.55195 Eigenvalues --- 0.56743 0.57845 0.58459 0.60752 0.61472 Eigenvalues --- 0.64335 0.66634 0.70482 0.76096 0.77309 Eigenvalues --- 0.78606 0.81095 0.83904 0.92015 0.95349 Eigenvalues --- 0.95473 0.97353 0.99139 1.00214 1.00394 Eigenvalues --- 1.02200 1.144781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.078201 Eigenvector: 1 R1 0.02037 R2 -0.03750 R3 0.00366 R4 0.01350 R5 -0.03255 R6 -0.00076 R7 0.01598 R8 0.00113 R9 0.05578 R10 0.00479 R11 0.01197 R12 -0.00038 R13 -0.07438 R14 -0.00180 R15 0.01619 R16 0.00703 R17 0.00414 R18 0.01052 R19 -0.00413 R20 -0.00139 R21 -0.00041 R22 0.02815 R23 -0.01810 R24 -0.00027 R25 -0.02851 R26 0.01994 R27 0.00335 R28 -0.00167 R29 0.00315 R30 0.00329 R31 0.01974 R32 -0.00447 R33 0.01754 R34 -0.00732 R35 0.00319 R36 0.00315 R37 0.00320 R38 -0.02055 R39 -0.00323 R40 0.00099 R41 0.00062 R42 0.02127 R43 -0.01326 R44 0.00085 R45 -0.00756 R46 -0.00512 R47 0.01008 R48 0.00164 A1 0.00823 A2 -0.00544 A3 -0.00970 A4 0.01786 A5 0.05794 A6 -0.06372 A7 -0.04449 A8 0.00243 A9 0.03964 A10 0.01736 A11 0.00544 A12 -0.02621 A13 0.00377 A14 -0.00596 A15 -0.03245 A16 -0.01924 A17 0.03322 A18 0.01611 A19 -0.06496 A20 -0.04020 A21 -0.03917 A22 -0.03798 A23 -0.00822 A24 -0.01216 A25 0.00377 A26 -0.00508 A27 0.00336 A28 -0.01400 A29 -0.01042 A30 0.01907 A31 -0.00263 A32 0.00359 A33 -0.01371 A34 0.00420 A35 0.00622 A36 0.00253 A37 -0.02632 A38 0.02993 A39 0.01921 A40 0.00116 A41 -0.01710 A42 -0.00501 A43 -0.04123 A44 0.00414 A45 0.00069 A46 0.04646 A47 0.02471 A48 -0.03577 A49 -0.00164 A50 0.01113 A51 -0.01447 A52 -0.02956 A53 0.01771 A54 0.01673 A55 -0.01320 A56 -0.00271 A57 -0.00657 A58 -0.01159 A59 0.01889 A60 0.01732 A61 0.01109 A62 -0.02521 A63 -0.00373 A64 0.00295 A65 0.00601 A66 0.00833 A67 -0.00978 A68 0.00014 A69 0.00926 A70 -0.01094 A71 0.01204 A72 -0.00110 A73 -0.00201 A74 0.00818 A75 -0.00641 A76 -0.01323 A77 0.01442 A78 -0.00141 A79 0.00199 A80 0.01482 A81 -0.01651 D1 0.21627 D2 0.19602 D3 0.28733 D4 -0.16627 D5 -0.16243 D6 -0.19146 D7 0.18190 D8 0.16888 D9 0.12097 D10 -0.25245 D11 -0.24625 D12 -0.25085 D13 -0.13750 D14 -0.13266 D15 -0.11662 D16 -0.11737 D17 -0.15891 D18 -0.15493 D19 0.03604 D20 0.05754 D21 0.05958 D22 -0.00712 D23 -0.01860 D24 0.01150 D25 0.08197 D26 0.08593 D27 0.04577 D28 -0.02491 D29 -0.02950 D30 -0.04750 D31 0.08992 D32 0.06424 D33 0.08003 D34 0.02382 D35 0.02858 D36 0.03776 D37 -0.08945 D38 -0.05414 D39 -0.09397 D40 0.02069 D41 0.05053 D42 0.03256 D43 -0.03423 D44 -0.03975 D45 -0.04286 D46 0.00578 D47 0.00026 D48 -0.00285 D49 0.00323 D50 0.02806 D51 -0.03307 D52 -0.00824 D53 -0.02738 D54 -0.04381 D55 0.00295 D56 -0.01348 D57 0.07699 D58 0.04868 D59 0.04727 D60 0.01896 D61 -0.05172 D62 -0.02902 D63 -0.01964 D64 0.00305 D65 0.01996 D66 0.01387 D67 0.02046 D68 -0.00343 D69 -0.00891 D70 0.04901 D71 0.00361 D72 0.02157 D73 -0.14930 D74 -0.15521 D75 -0.14125 D76 -0.12833 D77 -0.13424 D78 -0.12028 D79 -0.14558 D80 -0.15149 D81 -0.13753 D82 0.00971 D83 0.02719 D84 0.00650 D85 -0.01238 D86 0.00510 D87 -0.01560 D88 0.02469 D89 0.04217 D90 0.02147 D91 -0.00909 D92 -0.03210 D93 -0.01789 D94 0.00290 D95 -0.02011 D96 -0.00590 D97 -0.01131 D98 -0.03432 D99 -0.02011 D100 0.03283 D101 0.02864 D102 0.01618 D103 0.00856 D104 0.00437 D105 -0.00809 D106 0.03043 D107 0.02624 D108 0.01378 D109 0.01091 D110 -0.04026 D111 0.03368 D112 -0.01749 D113 -0.08424 D114 -0.02122 D115 -0.07782 D116 -0.01481 DIIS coeff's: 1.18253 -0.17909 0.01776 -0.08917 0.05862 DIIS coeff's: 0.09993 -0.06020 -0.04695 -0.00696 0.02350 Cosine: 0.984 > 0.500 Length: 1.148 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00370916 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01294 -0.00002 0.00001 -0.00007 -0.00006 3.01288 R2 3.07781 0.00008 0.00001 0.00013 0.00014 3.07794 R3 2.99001 -0.00007 -0.00001 -0.00006 -0.00007 2.98994 R4 2.82848 -0.00006 -0.00001 -0.00003 -0.00005 2.82843 R5 3.17092 0.00007 0.00008 0.00012 0.00020 3.17112 R6 3.02701 -0.00009 -0.00014 0.00002 -0.00012 3.02689 R7 3.00027 0.00004 0.00009 -0.00007 0.00002 3.00029 R8 2.78309 -0.00002 -0.00000 -0.00002 -0.00002 2.78307 R9 3.13545 -0.00011 -0.00004 -0.00019 -0.00023 3.13522 R10 2.99789 -0.00001 -0.00002 -0.00002 -0.00004 2.99785 R11 3.00105 0.00000 -0.00001 0.00003 0.00003 3.00107 R12 2.80912 0.00007 0.00004 0.00002 0.00006 2.80918 R13 2.74247 0.00002 0.00008 0.00007 0.00015 2.74262 R14 1.87091 0.00007 0.00005 0.00002 0.00007 1.87098 R15 1.86931 -0.00002 -0.00008 0.00005 -0.00003 1.86928 R16 1.85822 -0.00000 0.00007 -0.00008 -0.00001 1.85821 R17 1.83816 0.00003 0.00000 0.00002 0.00002 1.83818 R18 2.64943 0.00002 -0.00003 0.00008 0.00005 2.64948 R19 1.83378 -0.00000 -0.00000 -0.00001 -0.00001 1.83377 R20 2.67140 -0.00002 -0.00002 -0.00002 -0.00004 2.67137 R21 1.83266 -0.00000 -0.00000 -0.00001 -0.00001 1.83265 R22 2.68150 0.00005 0.00004 0.00007 0.00011 2.68161 R23 2.73007 -0.00002 0.00000 -0.00007 -0.00007 2.73001 R24 2.30003 0.00001 0.00000 0.00001 0.00001 2.30004 R25 2.74132 0.00000 0.00003 -0.00000 0.00003 2.74135 R26 2.59673 0.00002 0.00000 0.00004 0.00004 2.59677 R27 2.63863 0.00001 0.00001 0.00002 0.00003 2.63866 R28 2.59080 -0.00004 -0.00002 -0.00003 -0.00004 2.59075 R29 2.60985 0.00003 0.00001 0.00002 0.00003 2.60988 R30 1.91649 0.00002 -0.00000 0.00002 0.00001 1.91650 R31 2.70624 -0.00000 0.00001 -0.00002 -0.00002 2.70622 R32 2.43195 -0.00000 -0.00000 -0.00000 -0.00000 2.43195 R33 2.61449 0.00005 0.00002 0.00004 0.00006 2.61455 R34 2.46606 -0.00001 -0.00000 -0.00002 -0.00002 2.46604 R35 2.88696 -0.00001 -0.00003 0.00002 -0.00001 2.88695 R36 2.06638 -0.00000 -0.00000 0.00000 -0.00000 2.06638 R37 2.06418 -0.00000 -0.00002 -0.00001 -0.00003 2.06415 R38 2.91772 -0.00003 -0.00000 -0.00004 -0.00004 2.91768 R39 2.07208 -0.00001 -0.00001 -0.00002 -0.00003 2.07205 R40 2.92448 -0.00002 -0.00004 -0.00005 -0.00009 2.92439 R41 2.06974 0.00001 0.00003 -0.00000 0.00002 2.06976 R42 2.89989 0.00002 0.00001 0.00007 0.00007 2.89997 R43 2.08028 -0.00000 -0.00001 -0.00001 -0.00002 2.08025 R44 2.07761 -0.00000 0.00000 -0.00001 -0.00001 2.07760 R45 2.61432 -0.00002 -0.00001 -0.00002 -0.00003 2.61429 R46 2.77060 0.00000 0.00000 0.00000 0.00001 2.77061 R47 2.06005 0.00002 0.00001 0.00002 0.00003 2.06008 R48 2.04586 0.00000 -0.00000 0.00001 0.00000 2.04586 A1 1.83334 -0.00005 -0.00002 -0.00005 -0.00006 1.83328 A2 1.79233 -0.00001 0.00002 -0.00006 -0.00005 1.79228 A3 1.98075 0.00001 0.00003 0.00003 0.00005 1.98080 A4 1.84380 0.00004 -0.00009 0.00006 -0.00002 1.84377 A5 1.91935 0.00000 -0.00001 -0.00006 -0.00007 1.91928 A6 2.07396 0.00000 0.00006 0.00007 0.00013 2.07408 A7 1.74414 0.00000 0.00018 0.00002 0.00021 1.74435 A8 1.79963 -0.00003 -0.00004 -0.00013 -0.00017 1.79946 A9 1.96424 0.00002 -0.00010 0.00000 -0.00009 1.96415 A10 1.77017 0.00005 -0.00016 0.00016 -0.00001 1.77017 A11 2.02767 -0.00004 0.00006 -0.00010 -0.00004 2.02763 A12 2.10895 -0.00000 0.00007 0.00004 0.00011 2.10906 A13 1.81131 0.00003 0.00001 0.00014 0.00015 1.81147 A14 1.81345 -0.00001 0.00001 -0.00002 -0.00001 1.81344 A15 1.89180 0.00004 0.00003 0.00010 0.00012 1.89192 A16 1.77356 -0.00002 0.00010 -0.00013 -0.00003 1.77353 A17 2.09112 -0.00003 -0.00007 -0.00009 -0.00017 2.09095 A18 2.05055 -0.00000 -0.00006 0.00002 -0.00004 2.05051 A19 2.14926 -0.00002 -0.00025 -0.00012 -0.00037 2.14889 A20 1.99409 0.00009 -0.00007 0.00012 0.00005 1.99414 A21 2.08690 -0.00008 -0.00007 -0.00015 -0.00022 2.08667 A22 1.90942 -0.00003 -0.00016 0.00005 -0.00011 1.90932 A23 1.93539 0.00000 -0.00018 0.00018 -0.00001 1.93538 A24 1.92710 0.00003 0.00005 0.00001 0.00005 1.92715 A25 1.94505 -0.00001 -0.00010 -0.00004 -0.00014 1.94492 A26 1.88530 -0.00000 -0.00000 0.00001 0.00000 1.88531 A27 1.89410 0.00002 0.00006 0.00001 0.00006 1.89417 A28 1.92027 -0.00002 0.00002 -0.00007 -0.00005 1.92022 A29 2.25459 -0.00004 -0.00006 -0.00005 -0.00012 2.25447 A30 2.18438 0.00004 0.00005 -0.00002 0.00003 2.18441 A31 1.82739 -0.00000 -0.00001 -0.00001 -0.00002 1.82737 A32 2.01145 -0.00000 0.00001 -0.00001 -0.00000 2.01145 A33 2.12644 -0.00005 -0.00012 -0.00015 -0.00027 2.12618 A34 2.12493 0.00004 0.00012 0.00001 0.00013 2.12505 A35 2.12273 0.00002 0.00004 0.00002 0.00006 2.12279 A36 1.83621 0.00001 0.00000 0.00003 0.00004 1.83624 A37 1.94934 -0.00011 -0.00020 -0.00005 -0.00025 1.94910 A38 1.91309 0.00005 -0.00004 -0.00001 -0.00005 1.91303 A39 1.81420 0.00003 0.00001 0.00007 0.00009 1.81429 A40 1.92358 0.00000 0.00001 -0.00002 -0.00001 1.92357 A41 1.95201 0.00004 0.00011 0.00003 0.00014 1.95215 A42 1.90857 -0.00001 0.00010 -0.00001 0.00009 1.90866 A43 1.89875 -0.00001 -0.00003 0.00009 0.00006 1.89881 A44 1.83093 0.00001 0.00004 0.00008 0.00012 1.83105 A45 1.94753 -0.00001 -0.00006 -0.00010 -0.00016 1.94737 A46 1.99722 -0.00000 -0.00002 -0.00001 -0.00003 1.99719 A47 1.88452 0.00002 0.00006 0.00002 0.00009 1.88460 A48 1.90580 -0.00001 0.00001 -0.00009 -0.00009 1.90571 A49 1.91566 -0.00003 -0.00005 0.00005 -0.00000 1.91566 A50 1.85477 0.00001 -0.00000 0.00000 -0.00000 1.85476 A51 1.87846 0.00000 -0.00002 0.00001 -0.00001 1.87845 A52 1.97055 0.00004 0.00018 -0.00007 0.00011 1.97066 A53 1.90930 -0.00002 -0.00008 -0.00006 -0.00014 1.90916 A54 1.93229 -0.00000 -0.00004 0.00008 0.00004 1.93234 A55 2.00107 0.00000 0.00001 -0.00010 -0.00009 2.00098 A56 1.96845 0.00000 -0.00002 -0.00003 -0.00005 1.96840 A57 1.94814 -0.00000 -0.00001 0.00000 -0.00001 1.94813 A58 1.75849 -0.00001 0.00004 -0.00011 -0.00008 1.75841 A59 1.88411 0.00001 0.00004 0.00018 0.00022 1.88434 A60 1.89173 -0.00000 -0.00004 0.00006 0.00002 1.89175 A61 1.95041 0.00001 0.00001 0.00007 0.00008 1.95049 A62 1.87777 -0.00001 -0.00005 -0.00001 -0.00006 1.87772 A63 1.94935 0.00001 0.00002 0.00003 0.00005 1.94940 A64 1.75985 0.00001 0.00001 -0.00002 -0.00001 1.75984 A65 1.96329 -0.00000 0.00003 -0.00007 -0.00004 1.96325 A66 1.95336 -0.00001 -0.00003 -0.00001 -0.00004 1.95332 A67 2.27206 -0.00004 -0.00005 -0.00006 -0.00012 2.27195 A68 1.86997 0.00001 0.00001 0.00002 0.00004 1.87000 A69 2.14102 0.00003 0.00004 0.00004 0.00008 2.14111 A70 2.10974 -0.00001 -0.00001 -0.00003 -0.00004 2.10970 A71 2.18831 0.00001 0.00001 0.00002 0.00003 2.18834 A72 1.98514 0.00000 0.00000 0.00001 0.00001 1.98515 A73 1.91537 -0.00001 -0.00001 -0.00003 -0.00004 1.91533 A74 2.27085 0.00003 0.00005 0.00006 0.00011 2.27096 A75 2.09695 -0.00002 -0.00004 -0.00003 -0.00007 2.09688 A76 2.20825 -0.00003 -0.00005 -0.00003 -0.00009 2.20816 A77 1.98315 0.00001 0.00002 0.00002 0.00004 1.98319 A78 2.09173 0.00002 0.00003 0.00001 0.00004 2.09178 A79 1.97584 -0.00001 0.00000 -0.00001 -0.00001 1.97583 A80 2.10392 0.00002 0.00001 0.00009 0.00010 2.10402 A81 2.20326 -0.00002 -0.00001 -0.00007 -0.00009 2.20317 D1 -1.82694 0.00004 0.00145 0.00050 0.00195 -1.82499 D2 2.53138 0.00002 0.00154 0.00047 0.00201 2.53339 D3 0.27023 0.00002 0.00144 0.00041 0.00185 0.27208 D4 -3.12839 -0.00004 -0.00041 0.00003 -0.00038 -3.12877 D5 -1.24080 -0.00006 -0.00043 -0.00004 -0.00047 -1.24127 D6 1.01738 -0.00003 -0.00043 0.00006 -0.00037 1.01701 D7 2.72435 0.00000 0.00070 0.00007 0.00076 2.72512 D8 0.80735 0.00005 0.00074 0.00012 0.00086 0.80821 D9 -1.35658 0.00002 0.00078 0.00010 0.00088 -1.35570 D10 -2.67349 -0.00003 -0.00095 -0.00026 -0.00121 -2.67469 D11 -0.85286 0.00001 -0.00107 -0.00012 -0.00120 -0.85406 D12 1.44742 0.00000 -0.00108 -0.00016 -0.00125 1.44618 D13 -1.97817 -0.00001 0.00229 0.00009 0.00238 -1.97579 D14 2.46048 0.00001 0.00232 0.00019 0.00251 2.46299 D15 0.13920 -0.00000 0.00232 0.00006 0.00239 0.14159 D16 0.86823 -0.00002 0.00047 -0.00039 0.00008 0.86831 D17 2.66878 -0.00001 0.00061 -0.00035 0.00026 2.66904 D18 -1.34290 -0.00002 0.00059 -0.00030 0.00029 -1.34262 D19 -1.33717 -0.00000 0.00003 -0.00007 -0.00004 -1.33721 D20 3.09734 0.00001 -0.00008 0.00003 -0.00005 3.09728 D21 0.90365 -0.00000 -0.00004 -0.00004 -0.00007 0.90358 D22 0.84402 0.00002 -0.00001 0.00007 0.00006 0.84408 D23 2.72266 0.00001 0.00003 0.00005 0.00009 2.72274 D24 -1.26773 -0.00003 -0.00001 -0.00011 -0.00012 -1.26785 D25 -1.80331 -0.00001 -0.00015 -0.00075 -0.00090 -1.80421 D26 2.60290 -0.00003 -0.00020 -0.00086 -0.00106 2.60185 D27 0.28554 0.00003 -0.00014 -0.00063 -0.00077 0.28477 D28 1.36176 -0.00004 -0.00029 -0.00058 -0.00087 1.36089 D29 -0.77526 -0.00001 -0.00014 -0.00051 -0.00065 -0.77591 D30 -2.81391 -0.00004 -0.00025 -0.00053 -0.00078 -2.81468 D31 1.40713 0.00002 0.00012 0.00063 0.00076 1.40788 D32 -2.87681 0.00001 0.00016 0.00040 0.00056 -2.87625 D33 -0.74208 0.00001 0.00008 0.00046 0.00053 -0.74154 D34 -1.26934 0.00000 -0.00034 0.00002 -0.00032 -1.26966 D35 3.09749 -0.00000 -0.00033 0.00002 -0.00031 3.09717 D36 0.94729 0.00001 -0.00028 0.00002 -0.00026 0.94703 D37 -2.52149 -0.00000 0.00037 0.00010 0.00047 -2.52102 D38 -0.37707 -0.00001 0.00035 0.00019 0.00054 -0.37654 D39 1.68435 -0.00001 0.00035 0.00007 0.00042 1.68477 D40 2.06283 0.00003 -0.00014 -0.00040 -0.00053 2.06230 D41 -0.07323 -0.00000 -0.00032 -0.00034 -0.00066 -0.07389 D42 -2.14391 -0.00001 -0.00027 -0.00044 -0.00071 -2.14461 D43 0.53249 0.00001 -0.00029 0.00076 0.00048 0.53297 D44 -1.50842 0.00001 -0.00031 0.00060 0.00030 -1.50812 D45 2.64887 0.00000 -0.00035 0.00071 0.00037 2.64924 D46 -2.83598 0.00000 -0.00044 0.00023 -0.00021 -2.83619 D47 1.40630 -0.00000 -0.00046 0.00007 -0.00039 1.40591 D48 -0.71960 -0.00001 -0.00050 0.00018 -0.00032 -0.71992 D49 -0.20776 0.00000 -0.00007 -0.00021 -0.00028 -0.20804 D50 2.95133 -0.00000 -0.00016 -0.00032 -0.00048 2.95085 D51 3.12513 0.00000 0.00005 0.00024 0.00029 3.12542 D52 0.00103 -0.00000 -0.00004 0.00013 0.00009 0.00112 D53 -2.96001 0.00001 0.00014 0.00039 0.00052 -2.95948 D54 0.19999 0.00001 0.00014 0.00036 0.00050 0.20049 D55 0.00033 -0.00000 0.00000 -0.00004 -0.00004 0.00029 D56 -3.12287 -0.00000 0.00001 -0.00007 -0.00006 -3.12293 D57 -3.09968 0.00001 -0.00010 0.00012 0.00002 -3.09966 D58 0.02205 0.00001 0.00001 0.00024 0.00025 0.02230 D59 -0.17011 -0.00001 -0.00004 -0.00064 -0.00068 -0.17078 D60 2.95163 -0.00001 0.00007 -0.00052 -0.00045 2.95118 D61 -0.04525 -0.00002 -0.00005 -0.00024 -0.00029 -0.04554 D62 3.10771 -0.00001 -0.00006 0.00001 -0.00005 3.10765 D63 -2.97502 0.00001 -0.00008 0.00054 0.00045 -2.97457 D64 0.17793 0.00002 -0.00009 0.00078 0.00069 0.17863 D65 -3.13908 -0.00001 0.00013 -0.00086 -0.00073 -3.13981 D66 0.00188 -0.00001 0.00004 -0.00058 -0.00054 0.00135 D67 0.03337 0.00002 0.00003 0.00045 0.00047 0.03384 D68 -3.12023 0.00000 0.00004 0.00018 0.00022 -3.12001 D69 0.00216 -0.00000 -0.00006 0.00015 0.00009 0.00224 D70 -3.13428 0.00001 -0.00015 0.00034 0.00019 -3.13409 D71 -0.00152 0.00000 0.00003 -0.00006 -0.00003 -0.00155 D72 3.12042 0.00001 0.00003 -0.00003 -0.00001 3.12042 D73 0.81241 -0.00003 0.00071 -0.00060 0.00012 0.81252 D74 2.87811 -0.00001 0.00079 -0.00061 0.00018 2.87829 D75 -1.24497 -0.00000 0.00081 -0.00060 0.00021 -1.24475 D76 2.94341 -0.00004 0.00054 -0.00066 -0.00013 2.94328 D77 -1.27408 -0.00002 0.00061 -0.00068 -0.00006 -1.27414 D78 0.88603 -0.00001 0.00064 -0.00067 -0.00004 0.88600 D79 -1.21271 -0.00002 0.00075 -0.00067 0.00008 -1.21263 D80 0.85299 -0.00001 0.00083 -0.00069 0.00014 0.85313 D81 3.01310 0.00000 0.00085 -0.00068 0.00017 3.01327 D82 2.78989 -0.00001 -0.00024 -0.00016 -0.00040 2.78949 D83 0.67121 -0.00000 -0.00024 -0.00000 -0.00024 0.67097 D84 -1.31008 -0.00000 -0.00022 -0.00008 -0.00030 -1.31038 D85 -1.41382 -0.00001 -0.00026 0.00000 -0.00026 -1.41408 D86 2.75068 -0.00001 -0.00026 0.00016 -0.00010 2.75058 D87 0.76939 -0.00001 -0.00024 0.00008 -0.00016 0.76923 D88 0.70038 0.00001 -0.00019 -0.00004 -0.00023 0.70015 D89 -1.41830 0.00001 -0.00019 0.00012 -0.00007 -1.41837 D90 2.88360 0.00001 -0.00017 0.00004 -0.00013 2.88346 D91 -1.50198 0.00000 0.00020 0.00032 0.00053 -1.50145 D92 0.48862 0.00000 0.00016 0.00033 0.00049 0.48911 D93 2.57215 -0.00001 0.00014 0.00027 0.00042 2.57257 D94 2.68030 0.00001 0.00016 0.00031 0.00047 2.68077 D95 -1.61229 0.00001 0.00012 0.00031 0.00043 -1.61186 D96 0.47124 0.00000 0.00010 0.00026 0.00036 0.47160 D97 0.53292 0.00001 0.00016 0.00038 0.00054 0.53346 D98 2.52351 0.00001 0.00012 0.00039 0.00050 2.52402 D99 -1.67614 0.00000 0.00010 0.00033 0.00043 -1.67571 D100 -0.78092 0.00001 0.00002 0.00009 0.00011 -0.78081 D101 -2.82570 0.00000 0.00002 0.00003 0.00005 -2.82566 D102 1.36681 0.00000 -0.00001 0.00012 0.00012 1.36693 D103 1.36066 0.00001 0.00004 -0.00011 -0.00007 1.36058 D104 -0.68413 -0.00000 0.00004 -0.00017 -0.00014 -0.68426 D105 -2.77479 0.00000 0.00001 -0.00008 -0.00007 -2.77486 D106 -2.94703 0.00001 0.00008 0.00006 0.00014 -2.94689 D107 1.29137 0.00000 0.00008 -0.00000 0.00008 1.29145 D108 -0.79930 0.00001 0.00006 0.00009 0.00015 -0.79915 D109 -0.00200 0.00000 0.00006 -0.00018 -0.00011 -0.00212 D110 3.13503 -0.00001 0.00015 -0.00035 -0.00020 3.13483 D111 -3.12772 -0.00000 -0.00002 -0.00027 -0.00030 -3.12801 D112 0.00932 -0.00001 0.00006 -0.00044 -0.00038 0.00893 D113 -0.02790 0.00000 -0.00007 0.00066 0.00059 -0.02731 D114 3.11930 0.00001 -0.00017 0.00087 0.00070 3.12000 D115 3.11435 -0.00000 0.00002 0.00037 0.00038 3.11473 D116 -0.02163 0.00001 -0.00009 0.00058 0.00049 -0.02114 Item Value Threshold Converged? Maximum Force 0.000113 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.019247 0.010000 NO RMS Displacement 0.003709 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877809 0.000000 3 P 2.761472 5.254275 0.000000 4 O 1.594349 1.678084 4.091085 0.000000 5 O 1.628777 3.764209 1.659084 2.557835 0.000000 6 O 4.002505 1.601760 6.544687 2.511954 4.976867 7 O 1.582209 4.011431 3.257081 2.480659 2.558487 8 O 3.150331 1.587685 5.614051 2.558236 4.414376 9 O 3.293012 5.367544 1.586394 4.624554 2.554191 10 O 4.061837 6.198597 1.588099 5.101139 2.557490 11 O 8.524269 6.879515 10.396503 7.027345 8.801774 12 O 7.169733 5.585137 8.635534 5.772316 7.074057 13 O 4.940761 3.704556 6.991330 3.473155 5.385919 14 O 1.496742 3.130845 3.160606 2.585468 2.560876 15 O 3.588490 1.472738 5.351941 2.622865 3.904247 16 O 3.070505 5.904002 1.486554 4.518622 2.553293 17 O 8.976539 8.514335 11.273907 8.073915 10.080651 18 N 6.618065 5.718589 8.689003 5.316000 7.208707 19 N 5.513060 4.502291 8.037207 4.284610 6.603502 20 N 7.097603 6.479717 9.600422 6.186894 8.370685 21 N 8.308778 7.687683 10.360224 7.178541 9.014279 22 C 5.140035 2.639230 7.454238 3.573387 5.818015 23 C 6.262774 5.097586 8.198805 4.852121 6.638646 24 C 5.211632 3.317313 7.208633 3.664812 5.553408 25 C 7.234809 5.508642 9.249860 5.704687 7.626716 26 C 6.731838 4.790881 8.587449 5.203133 6.950429 27 C 6.367564 5.496865 8.678739 5.131735 7.242486 28 C 7.883392 7.314690 10.241472 6.908820 8.985548 29 C 7.481272 6.808677 9.735174 6.367818 8.387258 30 C 6.000799 5.198704 8.592394 4.995948 7.290467 31 C 7.829504 7.106382 9.767279 6.616472 8.360237 32 H 2.126991 4.855283 2.784818 3.325885 2.613732 33 H 2.684236 2.149228 4.942219 2.638082 3.957063 34 H 4.547174 6.813154 2.144141 5.562629 3.094189 35 H 2.862126 4.777027 2.138216 4.187005 2.622478 36 H 8.991659 7.395324 10.966834 7.502761 9.382057 37 H 7.130473 5.495696 8.431031 5.797652 6.904169 38 H 4.689836 3.504117 7.248507 3.357925 5.758531 39 H 5.517094 2.785227 7.676889 4.046654 6.077135 40 H 5.944284 3.483794 8.387287 4.382850 6.761012 41 H 6.581135 5.722866 8.205019 5.290405 6.713183 42 H 4.762081 3.098991 6.465812 3.344011 4.834171 43 H 7.355479 5.418596 9.596792 5.792253 7.960599 44 H 7.330122 5.062877 9.246154 5.782288 7.604035 45 H 5.604653 4.770829 8.278199 4.709847 7.032403 46 H 8.420084 7.728153 10.163056 7.215064 8.771224 6 7 8 9 10 6 O 0.000000 7 O 4.705208 0.000000 8 O 2.468543 4.170500 0.000000 9 O 6.855034 4.185578 5.453212 0.000000 10 O 7.459728 4.571315 6.817882 2.460336 0.000000 11 O 5.662914 8.717996 8.120022 11.226905 10.679496 12 O 4.907062 7.722980 7.080726 9.350588 8.688641 13 O 2.767484 5.152422 4.977566 7.816229 7.533402 14 O 4.475256 2.651033 2.745792 2.953035 4.587212 15 O 2.610697 4.961419 2.662157 5.295342 5.994468 16 O 7.015910 2.815331 6.090239 2.659075 2.628884 17 O 7.265876 8.151559 8.702381 12.214451 12.264800 18 N 4.508810 6.335528 6.692994 9.686845 9.280137 19 N 3.220590 5.229363 4.956034 8.792478 9.005216 20 N 5.298978 6.453478 6.486600 10.357709 10.724404 21 N 6.422571 7.695850 8.424454 11.449870 11.019464 22 C 1.451333 5.877695 3.742012 7.805362 8.144793 23 C 4.005881 6.291219 6.320584 9.126635 8.637602 24 C 2.465375 5.817824 4.723395 7.802648 7.669997 25 C 4.264967 7.488860 6.722705 10.014796 9.657790 26 C 3.830404 7.288284 6.157113 9.209417 8.891360 27 C 4.209908 5.969584 6.173191 9.595132 9.485231 28 C 6.059308 7.162560 7.562796 11.148168 11.227345 29 C 5.523152 6.876480 7.357657 10.717430 10.560925 30 C 4.026013 5.546068 5.248074 9.276483 9.717738 31 C 5.895609 7.381716 8.051923 10.864769 10.291760 32 H 5.658081 0.990079 4.979283 3.846979 4.098988 33 H 3.316598 3.778643 0.989181 4.649322 6.234312 34 H 7.958951 4.758570 7.479586 3.281698 0.972724 35 H 6.283720 3.886992 4.649178 0.983322 3.308653 36 H 6.066846 9.056924 8.528783 11.832657 11.326878 37 H 5.045282 7.855316 7.022159 9.036725 8.392795 38 H 2.264689 4.627896 4.083279 7.934323 8.205019 39 H 2.089794 6.481084 3.840438 7.843479 8.295939 40 H 2.015911 6.519954 4.300568 8.758038 9.142823 41 H 4.839584 6.563270 7.049794 9.243596 8.461508 42 H 2.808145 5.543430 4.653394 7.033833 6.791803 43 H 3.982987 7.601719 6.436039 10.272624 10.157427 44 H 4.082585 8.020023 6.326128 9.717220 9.572968 45 H 3.757864 5.259476 4.524485 8.805561 9.512274 46 H 6.584995 8.015306 8.802989 11.313733 10.533012 11 12 13 14 15 11 O 0.000000 12 O 2.699082 0.000000 13 O 3.606084 3.086469 0.000000 14 O 9.584285 8.194542 6.051633 0.000000 15 O 7.047035 5.275219 4.231750 3.754741 0.000000 16 O 10.808913 9.337137 7.339201 3.558558 6.316197 17 O 7.131042 8.821451 6.457139 9.828061 9.748936 18 N 3.207566 4.307086 2.333346 7.782812 6.478851 19 N 5.052718 5.694183 2.865124 6.359516 5.678526 20 N 6.781910 7.929866 5.200344 7.776990 7.802523 21 N 4.549806 6.327538 4.565985 9.455317 8.606679 22 C 4.553909 3.757960 2.431701 5.714555 2.973557 23 C 2.480952 2.885264 1.419049 7.428744 5.569487 24 C 3.650366 2.452503 1.444657 6.109631 3.429287 25 C 1.402044 2.379946 2.350564 8.239813 5.776159 26 C 2.446822 1.413626 2.394693 7.643179 4.706643 27 C 4.279717 5.360404 2.859970 7.394206 6.510976 28 C 6.283728 7.774665 5.296160 8.746445 8.535117 29 C 4.959501 6.465423 4.188585 8.504063 7.875475 30 C 6.266294 7.057127 4.222762 6.656941 6.523085 31 C 3.479008 5.108257 3.658878 9.045849 7.855392 32 H 9.520529 8.436232 5.989400 3.000114 5.668856 33 H 8.897527 7.726147 5.596643 1.900111 3.031404 34 H 10.823871 8.924121 7.750344 5.242430 6.700214 35 H 11.008485 9.245066 7.544500 2.146725 4.833813 36 H 0.970388 3.651712 4.058343 10.053460 7.711165 37 H 3.608052 0.969796 3.626334 8.068726 4.935828 38 H 5.053072 5.210476 2.283324 5.523396 4.669130 39 H 5.121873 3.985490 3.371617 5.901949 2.642839 40 H 4.262933 4.129399 2.789104 6.486581 3.985766 41 H 2.621718 2.717366 2.088141 7.855870 6.044984 42 H 4.416754 2.550112 2.060331 5.674997 2.860862 43 H 2.077223 3.316717 2.700726 8.233619 5.844856 44 H 2.892557 2.087097 3.310379 8.079610 4.845654 45 H 6.988268 7.507803 4.642506 6.040525 6.168448 46 H 3.248891 4.924403 4.099536 9.700820 8.326256 16 17 18 19 20 16 O 0.000000 17 O 10.791800 0.000000 18 N 8.718373 4.605519 0.000000 19 N 7.966959 4.078016 2.489673 0.000000 20 N 9.227729 2.306783 4.098256 2.383058 0.000000 21 N 10.132213 3.063222 2.255811 3.570106 3.770981 22 C 8.053257 7.557545 4.227271 3.633459 5.851202 23 C 8.464629 6.014656 1.450659 3.183791 5.242713 24 C 7.812974 7.587356 3.525699 3.820854 6.186443 25 C 9.667397 6.660686 2.518126 3.919820 5.903899 26 C 9.221445 7.940971 3.688528 4.644900 6.872398 27 C 8.581243 3.605746 1.374153 1.370968 2.739901 28 C 9.854185 1.217129 3.610477 2.862114 1.432072 29 C 9.482374 2.386951 2.218754 2.416894 2.427141 30 C 8.355892 3.470270 3.658743 1.381092 1.286934 31 C 9.690209 4.273550 1.396317 3.546559 4.501652 32 H 1.978941 8.860772 7.129279 6.149592 7.266549 33 H 5.397065 9.250239 7.329333 5.612849 7.041346 34 H 2.679955 12.247623 9.326546 9.203098 10.849066 35 H 2.987246 11.759370 9.413440 8.303304 9.805121 36 H 11.275119 6.503756 3.084049 4.961088 6.399530 37 H 9.269214 9.656741 5.157259 6.320757 8.624760 38 H 7.311502 5.081713 2.803204 1.014166 3.279995 39 H 8.438476 8.597521 5.254964 4.696743 6.852023 40 H 8.880322 6.949024 3.997065 3.290261 5.314443 41 H 8.481022 6.630577 2.070912 4.116283 6.077469 42 H 7.214766 8.456260 4.323027 4.622072 7.004172 43 H 9.967058 6.154102 2.649779 3.454246 5.283164 44 H 9.960798 8.503336 4.538219 5.220104 7.366333 45 H 8.061497 4.363340 4.542264 2.074302 2.059416 46 H 10.141903 5.194393 2.158375 4.539778 5.580631 21 22 23 24 25 21 N 0.000000 22 C 6.276720 0.000000 23 C 3.630824 3.412009 0.000000 24 C 5.753666 1.527709 2.346152 0.000000 25 C 4.364206 3.214674 1.543972 2.375365 0.000000 26 C 5.764207 2.563091 2.371220 1.547523 1.534596 27 C 2.262979 4.267681 2.551666 4.024426 3.415916 28 C 2.584165 6.365576 4.967397 6.412263 5.656506 29 C 1.383558 5.599667 3.634884 5.366144 4.401069 30 C 4.074404 4.674525 4.535873 5.107708 5.198931 31 C 1.304972 5.568680 2.527225 4.805983 3.335184 32 H 8.412629 6.801309 7.084653 6.661778 8.333350 33 H 9.030641 4.603216 6.974210 5.427785 7.503680 34 H 10.951386 8.623872 8.752621 8.028494 9.867346 35 H 11.164197 7.327671 8.902534 7.501015 9.737715 36 H 3.966839 5.059341 2.811594 4.308404 1.936271 37 H 7.242779 3.900687 3.711981 2.719563 3.232545 38 H 4.349950 2.826523 3.033521 3.088532 3.766444 39 H 7.318995 1.093479 4.316851 2.164234 3.901649 40 H 5.830785 1.092300 3.422979 2.183836 2.978852 41 H 3.959664 4.240950 1.096483 2.926553 2.167722 42 H 6.577932 2.155078 3.081499 1.095271 3.283641 43 H 4.271924 2.983523 2.155016 2.691921 1.100823 44 H 6.501657 2.651947 3.349005 2.214712 2.196185 45 H 5.157437 4.652043 5.215457 5.339540 5.812260 46 H 2.131929 6.107122 2.801411 5.139999 3.478463 26 27 28 29 30 26 C 0.000000 27 C 4.490169 0.000000 28 C 6.853713 2.469912 0.000000 29 C 5.665994 1.383425 1.466144 0.000000 30 C 5.955517 2.324260 2.374847 2.708408 0.000000 31 C 4.693758 2.193589 3.577531 2.136467 4.444102 32 H 8.108989 6.815268 7.929152 7.656455 6.433650 33 H 6.910972 6.813420 8.135162 7.966689 5.842744 34 H 9.201490 9.575496 11.259275 10.573460 9.917072 35 H 8.958842 9.211110 10.686686 10.338919 8.704519 36 H 3.262974 4.046922 5.764050 4.482504 6.053609 37 H 1.951949 6.134805 8.574624 7.306541 7.669020 38 H 4.159751 2.091483 3.866588 3.332504 2.100075 39 H 2.918815 5.349946 7.414367 6.669448 5.663518 40 H 2.755678 3.891523 5.800768 5.112957 4.233062 41 H 2.769487 3.352762 5.663441 4.256656 5.444816 42 H 2.189409 4.872793 7.272347 6.223684 5.881090 43 H 2.152360 3.126004 5.148417 4.071915 4.594939 44 H 1.099420 5.192952 7.429614 6.338392 6.434983 45 H 6.349988 3.283898 3.368262 3.797002 1.090146 46 H 4.789688 3.222193 4.606128 3.194130 5.508807 31 32 33 34 35 31 C 0.000000 32 H 8.102184 0.000000 33 H 8.668396 4.458476 0.000000 34 H 10.238060 4.181279 6.923547 0.000000 35 H 10.638462 3.708983 3.787503 4.111731 0.000000 36 H 3.058787 9.873124 9.324937 11.440923 11.581269 37 H 6.033301 8.534425 7.625402 8.692557 8.959927 38 H 4.074176 5.585110 4.754694 8.470868 7.440380 39 H 6.569350 7.367027 4.689693 8.863775 7.356859 40 H 5.251960 7.479882 5.231524 9.590893 8.233848 41 H 2.706486 7.254528 7.620497 8.486578 9.134738 42 H 5.574590 6.301329 5.219571 7.184231 6.816645 43 H 3.512291 8.506901 7.289681 10.418330 9.895771 44 H 5.515111 8.870075 7.144951 9.961104 9.409845 45 H 5.456966 6.160422 5.090427 9.790831 8.150360 46 H 1.082623 8.682297 9.407476 10.430126 11.164120 36 37 38 39 40 36 H 0.000000 37 H 4.569575 0.000000 38 H 5.152982 5.721144 0.000000 39 H 5.715560 3.884702 3.877910 0.000000 40 H 4.601449 4.436341 2.722160 1.783438 0.000000 41 H 3.049537 3.556285 3.960627 5.046779 4.400271 42 H 5.169314 2.485616 3.789853 2.434733 3.074557 43 H 2.224631 4.058996 3.406209 3.712791 2.391967 44 H 3.652519 2.306696 4.731160 2.669689 2.689098 45 H 6.862710 8.014587 2.361559 5.533057 4.284456 46 H 2.863443 5.869459 4.955408 7.037041 5.863818 41 42 43 44 45 41 H 0.000000 42 H 3.365701 0.000000 43 H 3.049743 3.750903 0.000000 44 H 3.830192 2.801321 2.428989 0.000000 45 H 6.152307 6.024253 5.170275 6.738874 0.000000 46 H 2.590162 5.817912 3.905927 5.638744 6.503100 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.995991 -0.787006 0.208905 2 15 0 1.323606 0.867910 1.866063 3 15 0 5.248565 -0.476505 -1.358012 4 8 0 1.620353 -0.027331 0.478097 5 8 0 3.774162 0.125634 -0.893116 6 8 0 -0.271973 0.746804 1.937456 7 8 0 2.530079 -2.085842 -0.565264 8 8 0 1.766080 -0.116340 3.030628 9 8 0 6.202328 -0.122839 -0.140679 10 8 0 5.747858 0.548342 -2.463657 11 8 0 -4.551577 2.977987 -1.024875 12 8 0 -2.089332 4.072759 -1.179352 13 8 0 -1.506120 1.116298 -0.511896 14 8 0 3.841999 -0.941276 1.433939 15 8 0 1.868433 2.233707 1.784078 16 8 0 5.068397 -1.894040 -1.767861 17 8 0 -5.367149 -4.038328 -0.046137 18 7 0 -3.426897 -0.021356 -1.190762 19 7 0 -2.470060 -1.276556 0.734700 20 7 0 -3.548314 -3.351225 1.195223 21 7 0 -5.055649 -1.490406 -1.717780 22 6 0 -1.089266 1.930001 1.741388 23 6 0 -2.760301 1.266674 -1.158515 24 6 0 -1.204412 2.297601 0.263042 25 6 0 -3.500624 2.348592 -0.342903 26 6 0 -2.344585 3.304863 -0.020249 27 6 0 -3.345274 -1.063505 -0.298820 28 6 0 -4.510175 -3.195603 0.145731 29 6 0 -4.344986 -1.961296 -0.628077 30 6 0 -2.637369 -2.468423 1.412104 31 6 0 -4.495021 -0.353193 -2.026642 32 1 0 3.281855 -2.432265 -1.108476 33 1 0 2.666253 -0.487338 2.855903 34 1 0 5.641659 0.184480 -3.359490 35 1 0 5.785432 -0.387121 0.709777 36 1 0 -5.328173 2.397814 -0.980699 37 1 0 -1.387095 4.710584 -0.977990 38 1 0 -1.646767 -0.699052 0.865889 39 1 0 -0.667074 2.765425 2.306647 40 1 0 -2.056415 1.655771 2.168635 41 1 0 -2.642071 1.612566 -2.192273 42 1 0 -0.244552 2.689628 -0.089946 43 1 0 -3.844215 1.889593 0.596819 44 1 0 -2.568615 3.941394 0.847716 45 1 0 -1.907227 -2.625923 2.206147 46 1 0 -4.775209 0.296724 -2.845895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1810493 0.0671445 0.0599652 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4130.8430399627 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2686.50696902 A.U. after 8 cycles Convg = 0.9173D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000088319 RMS 0.000014723 Step number 78 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.01D+00 RLast= 7.31D-03 DXMaxT set to 2.62D-01 Eigenvalues --- -0.11079 0.00232 0.00321 0.00433 0.00513 Eigenvalues --- 0.00534 0.00670 0.00758 0.00831 0.01169 Eigenvalues --- 0.01227 0.01320 0.01457 0.01574 0.01941 Eigenvalues --- 0.02189 0.02342 0.02454 0.02534 0.02812 Eigenvalues --- 0.02857 0.03008 0.03337 0.03647 0.04145 Eigenvalues --- 0.04417 0.04730 0.04909 0.05298 0.05468 Eigenvalues --- 0.05502 0.05562 0.05719 0.05924 0.05992 Eigenvalues --- 0.06135 0.06904 0.07543 0.07685 0.08043 Eigenvalues --- 0.08759 0.09880 0.11849 0.12642 0.13116 Eigenvalues --- 0.13278 0.13999 0.14636 0.14820 0.14997 Eigenvalues --- 0.15296 0.15637 0.15927 0.15951 0.16005 Eigenvalues --- 0.16077 0.16129 0.16135 0.16271 0.16706 Eigenvalues --- 0.17141 0.17279 0.17311 0.17565 0.18550 Eigenvalues --- 0.19912 0.20522 0.20611 0.21381 0.22055 Eigenvalues --- 0.22584 0.23018 0.23328 0.23824 0.24299 Eigenvalues --- 0.24831 0.24991 0.25087 0.25464 0.26252 Eigenvalues --- 0.27074 0.27649 0.28219 0.28861 0.30116 Eigenvalues --- 0.33928 0.33976 0.34083 0.34179 0.34288 Eigenvalues --- 0.34430 0.34455 0.37236 0.37976 0.38322 Eigenvalues --- 0.39680 0.40546 0.41678 0.42065 0.44182 Eigenvalues --- 0.44824 0.45639 0.47303 0.49816 0.51029 Eigenvalues --- 0.51104 0.51504 0.53698 0.54792 0.55094 Eigenvalues --- 0.56331 0.56769 0.58565 0.60488 0.61491 Eigenvalues --- 0.63769 0.66214 0.69415 0.76113 0.77118 Eigenvalues --- 0.78652 0.81141 0.83507 0.91774 0.94941 Eigenvalues --- 0.95476 0.97249 0.99058 1.00178 1.00350 Eigenvalues --- 1.02213 1.137621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.110791 Eigenvector: 1 R1 -0.02979 R2 0.05651 R3 -0.01600 R4 -0.03231 R5 0.07953 R6 -0.03266 R7 -0.00416 R8 -0.00663 R9 -0.12245 R10 -0.01578 R11 -0.01814 R12 0.01632 R13 0.11937 R14 0.02111 R15 -0.02998 R16 -0.00558 R17 0.00111 R18 -0.00585 R19 0.00390 R20 -0.00510 R21 0.00042 R22 -0.00768 R23 0.01536 R24 0.00388 R25 0.03958 R26 -0.01651 R27 -0.00014 R28 -0.01020 R29 0.00154 R30 -0.00017 R31 -0.02676 R32 0.00800 R33 -0.00695 R34 0.00649 R35 -0.00177 R36 -0.00420 R37 -0.00773 R38 0.01142 R39 -0.00120 R40 -0.01873 R41 0.00322 R42 -0.00837 R43 0.01119 R44 -0.00028 R45 0.00135 R46 0.00717 R47 -0.00674 R48 -0.00150 A1 -0.03474 A2 -0.00066 A3 0.02526 A4 -0.01908 A5 -0.06619 A6 0.08406 A7 0.05267 A8 -0.02482 A9 -0.03122 A10 0.00097 A11 -0.01686 A12 0.02581 A13 0.01814 A14 0.00298 A15 0.06024 A16 0.01498 A17 -0.06992 A18 -0.01649 A19 0.06251 A20 0.08949 A21 0.02165 A22 0.02869 A23 0.01277 A24 0.04204 A25 -0.01711 A26 0.00466 A27 0.01101 A28 0.00999 A29 -0.00996 A30 0.00146 A31 0.00058 A32 -0.00172 A33 -0.02855 A34 0.03007 A35 0.00647 A36 0.00170 A37 -0.02225 A38 -0.01374 A39 -0.01285 A40 -0.00211 A41 0.04352 A42 0.00669 A43 0.04638 A44 -0.00324 A45 -0.01603 A46 -0.05076 A47 -0.00876 A48 0.03198 A49 -0.01265 A50 -0.00929 A51 0.01500 A52 0.05481 A53 -0.03594 A54 -0.01243 A55 0.01228 A56 -0.00116 A57 0.00388 A58 0.00626 A59 -0.00389 A60 -0.01904 A61 -0.00196 A62 0.01719 A63 0.00865 A64 0.00189 A65 -0.00984 A66 -0.01594 A67 -0.01342 A68 0.00668 A69 0.00732 A70 0.00610 A71 -0.00955 A72 0.00346 A73 -0.00466 A74 0.01335 A75 -0.00849 A76 -0.00562 A77 -0.00636 A78 0.01210 A79 -0.00430 A80 -0.00231 A81 0.00631 D1 -0.17799 D2 -0.14516 D3 -0.26787 D4 0.13396 D5 0.11279 D6 0.16098 D7 -0.17753 D8 -0.13282 D9 -0.08720 D10 0.27072 D11 0.28078 D12 0.27351 D13 0.14433 D14 0.15646 D15 0.13357 D16 0.09398 D17 0.14357 D18 0.14080 D19 -0.03565 D20 -0.05874 D21 -0.07368 D22 0.03846 D23 0.05182 D24 -0.01138 D25 -0.10786 D26 -0.13303 D27 -0.03884 D28 -0.02615 D29 0.00112 D30 0.00642 D31 -0.06414 D32 -0.04865 D33 -0.07154 D34 -0.02184 D35 -0.03239 D36 -0.02969 D37 0.09651 D38 0.05939 D39 0.08736 D40 -0.00752 D41 -0.06077 D42 -0.04903 D43 0.04257 D44 0.04609 D45 0.04518 D46 -0.00996 D47 -0.00644 D48 -0.00736 D49 0.00101 D50 -0.03804 D51 0.04491 D52 0.00586 D53 0.03707 D54 0.05377 D55 -0.00616 D56 0.01054 D57 -0.08140 D58 -0.03712 D59 -0.07841 D60 -0.03414 D61 0.03565 D62 0.02392 D63 0.04051 D64 0.02877 D65 -0.05060 D66 -0.04057 D67 0.00494 D68 0.01722 D69 0.00025 D70 -0.04550 D71 0.00369 D72 -0.01425 D73 0.12993 D74 0.14459 D75 0.14044 D76 0.09572 D77 0.11038 D78 0.10624 D79 0.13250 D80 0.14716 D81 0.14302 D82 -0.02300 D83 -0.03185 D84 -0.01214 D85 0.00363 D86 -0.00522 D87 0.01449 D88 -0.01856 D89 -0.02741 D90 -0.00770 D91 0.02029 D92 0.04019 D93 0.01814 D94 0.00991 D95 0.02982 D96 0.00776 D97 0.02639 D98 0.04630 D99 0.02424 D100 -0.02244 D101 -0.02761 D102 -0.01001 D103 -0.00449 D104 -0.00966 D105 0.00794 D106 -0.01269 D107 -0.01785 D108 -0.00025 D109 -0.00402 D110 0.03651 D111 -0.03921 D112 0.00132 D113 0.09737 D114 0.04756 D115 0.08681 D116 0.03700 DIIS coeff's: 2.06205 -0.99931 0.04228 -0.13687 0.04894 DIIS coeff's: -0.07012 0.12122 -0.05379 -0.04253 -0.02533 DIIS coeff's: 0.05347 Cosine: 0.903 > 0.500 Length: 1.162 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00399545 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01288 0.00001 -0.00011 0.00002 -0.00010 3.01279 R2 3.07794 0.00006 0.00005 0.00012 0.00016 3.07811 R3 2.98994 -0.00004 -0.00003 -0.00008 -0.00011 2.98983 R4 2.82843 -0.00004 -0.00004 -0.00001 -0.00005 2.82839 R5 3.17112 0.00006 0.00028 0.00004 0.00032 3.17143 R6 3.02689 -0.00006 -0.00008 -0.00000 -0.00009 3.02680 R7 3.00029 0.00002 -0.00002 -0.00000 -0.00003 3.00026 R8 2.78307 -0.00000 -0.00004 0.00001 -0.00003 2.78304 R9 3.13522 -0.00009 -0.00024 -0.00010 -0.00034 3.13488 R10 2.99785 0.00002 -0.00006 0.00009 0.00003 2.99788 R11 3.00107 0.00001 -0.00002 0.00006 0.00004 3.00111 R12 2.80918 0.00003 0.00004 0.00002 0.00006 2.80924 R13 2.74262 0.00001 0.00024 -0.00004 0.00020 2.74282 R14 1.87098 0.00003 0.00003 0.00005 0.00008 1.87106 R15 1.86928 -0.00001 -0.00001 0.00005 0.00004 1.86932 R16 1.85821 -0.00001 0.00001 -0.00005 -0.00005 1.85816 R17 1.83818 0.00002 0.00001 0.00002 0.00003 1.83821 R18 2.64948 0.00002 0.00003 0.00003 0.00006 2.64954 R19 1.83377 0.00000 -0.00001 0.00000 -0.00001 1.83376 R20 2.67137 -0.00002 -0.00005 -0.00005 -0.00009 2.67127 R21 1.83265 0.00000 -0.00000 0.00001 0.00000 1.83265 R22 2.68161 0.00003 0.00009 0.00006 0.00015 2.68176 R23 2.73001 0.00000 -0.00005 0.00003 -0.00002 2.72998 R24 2.30004 0.00000 0.00002 -0.00001 0.00002 2.30006 R25 2.74135 -0.00000 0.00005 -0.00006 -0.00001 2.74134 R26 2.59677 0.00002 0.00001 0.00003 0.00004 2.59682 R27 2.63866 0.00001 0.00002 0.00001 0.00003 2.63868 R28 2.59075 -0.00001 -0.00005 0.00001 -0.00004 2.59072 R29 2.60988 0.00002 0.00001 0.00004 0.00005 2.60993 R30 1.91650 0.00002 0.00000 0.00005 0.00005 1.91655 R31 2.70622 0.00000 -0.00006 0.00003 -0.00003 2.70620 R32 2.43195 -0.00001 0.00002 -0.00003 -0.00001 2.43194 R33 2.61455 0.00003 0.00004 0.00004 0.00008 2.61462 R34 2.46604 -0.00001 -0.00001 -0.00002 -0.00003 2.46601 R35 2.88695 0.00001 0.00002 0.00011 0.00014 2.88709 R36 2.06638 -0.00001 0.00001 -0.00002 -0.00001 2.06637 R37 2.06415 -0.00000 -0.00003 0.00001 -0.00002 2.06412 R38 2.91768 -0.00002 -0.00002 -0.00003 -0.00005 2.91763 R39 2.07205 -0.00000 -0.00003 0.00001 -0.00002 2.07203 R40 2.92439 -0.00002 -0.00008 -0.00004 -0.00013 2.92427 R41 2.06976 0.00000 -0.00001 -0.00001 -0.00002 2.06975 R42 2.89997 0.00002 0.00009 0.00007 0.00015 2.90012 R43 2.08025 -0.00000 -0.00003 -0.00001 -0.00003 2.08022 R44 2.07760 0.00000 -0.00000 0.00003 0.00003 2.07763 R45 2.61429 -0.00001 -0.00001 -0.00001 -0.00003 2.61426 R46 2.77061 -0.00000 0.00001 -0.00002 -0.00001 2.77060 R47 2.06008 0.00001 0.00002 0.00001 0.00003 2.06011 R48 2.04586 -0.00000 -0.00000 0.00000 -0.00000 2.04586 A1 1.83328 -0.00002 -0.00014 0.00010 -0.00004 1.83324 A2 1.79228 -0.00000 -0.00008 0.00002 -0.00006 1.79222 A3 1.98080 0.00001 0.00015 -0.00003 0.00012 1.98093 A4 1.84377 0.00001 -0.00001 -0.00005 -0.00006 1.84372 A5 1.91928 -0.00000 -0.00006 -0.00005 -0.00011 1.91917 A6 2.07408 -0.00000 0.00010 0.00002 0.00012 2.07420 A7 1.74435 -0.00001 -0.00019 0.00008 -0.00011 1.74424 A8 1.79946 0.00001 -0.00011 -0.00004 -0.00015 1.79932 A9 1.96415 0.00001 0.00011 -0.00002 0.00008 1.96423 A10 1.77017 0.00001 0.00020 -0.00004 0.00016 1.77032 A11 2.02763 -0.00001 0.00001 -0.00005 -0.00004 2.02759 A12 2.10906 0.00000 -0.00005 0.00008 0.00003 2.10909 A13 1.81147 0.00001 0.00016 -0.00003 0.00013 1.81160 A14 1.81344 -0.00001 0.00000 -0.00003 -0.00003 1.81341 A15 1.89192 0.00002 0.00012 0.00003 0.00015 1.89207 A16 1.77353 -0.00000 -0.00005 0.00003 -0.00002 1.77351 A17 2.09095 -0.00002 -0.00020 -0.00005 -0.00025 2.09070 A18 2.05051 0.00000 0.00001 0.00004 0.00005 2.05056 A19 2.14889 0.00004 0.00015 0.00013 0.00029 2.14918 A20 1.99414 0.00004 0.00014 -0.00000 0.00014 1.99428 A21 2.08667 -0.00001 -0.00000 0.00006 0.00006 2.08674 A22 1.90932 -0.00002 -0.00003 -0.00004 -0.00007 1.90924 A23 1.93538 -0.00000 0.00031 -0.00012 0.00019 1.93557 A24 1.92715 0.00001 0.00011 0.00003 0.00014 1.92729 A25 1.94492 -0.00000 -0.00012 0.00007 -0.00005 1.94487 A26 1.88531 -0.00000 0.00002 -0.00001 0.00001 1.88531 A27 1.89417 0.00001 0.00006 0.00004 0.00010 1.89426 A28 1.92022 -0.00000 -0.00004 0.00002 -0.00002 1.92020 A29 2.25447 -0.00001 -0.00008 -0.00001 -0.00009 2.25438 A30 2.18441 0.00001 0.00004 -0.00000 0.00004 2.18445 A31 1.82737 -0.00000 -0.00001 -0.00003 -0.00005 1.82732 A32 2.01145 -0.00001 0.00003 -0.00009 -0.00006 2.01139 A33 2.12618 -0.00002 -0.00024 -0.00002 -0.00027 2.12591 A34 2.12505 0.00002 0.00010 0.00002 0.00012 2.12518 A35 2.12279 0.00001 0.00006 0.00003 0.00009 2.12288 A36 1.83624 -0.00000 0.00003 -0.00004 -0.00001 1.83623 A37 1.94910 -0.00003 -0.00013 0.00012 -0.00001 1.94909 A38 1.91303 0.00002 0.00004 -0.00002 0.00002 1.91305 A39 1.81429 0.00000 -0.00009 -0.00011 -0.00020 1.81409 A40 1.92357 -0.00000 -0.00003 0.00009 0.00006 1.92362 A41 1.95215 0.00001 0.00018 -0.00008 0.00010 1.95226 A42 1.90866 -0.00000 0.00003 -0.00002 0.00001 1.90867 A43 1.89881 -0.00000 0.00011 -0.00004 0.00006 1.89888 A44 1.83105 -0.00001 0.00013 -0.00010 0.00002 1.83108 A45 1.94737 -0.00000 -0.00019 0.00000 -0.00018 1.94719 A46 1.99719 0.00002 0.00002 0.00014 0.00016 1.99735 A47 1.88460 0.00000 0.00004 0.00002 0.00006 1.88466 A48 1.90571 -0.00001 -0.00011 -0.00003 -0.00013 1.90558 A49 1.91566 -0.00001 0.00004 -0.00004 -0.00000 1.91566 A50 1.85476 0.00000 -0.00002 0.00003 0.00001 1.85478 A51 1.87845 0.00000 -0.00003 0.00004 0.00001 1.87846 A52 1.97066 0.00001 -0.00000 -0.00003 -0.00003 1.97063 A53 1.90916 -0.00001 -0.00016 -0.00001 -0.00017 1.90899 A54 1.93234 0.00000 0.00017 0.00001 0.00018 1.93252 A55 2.00098 -0.00001 -0.00008 -0.00007 -0.00015 2.00083 A56 1.96840 -0.00000 -0.00003 -0.00002 -0.00005 1.96835 A57 1.94813 0.00000 -0.00003 -0.00001 -0.00004 1.94810 A58 1.75841 0.00000 -0.00009 0.00007 -0.00003 1.75838 A59 1.88434 0.00000 0.00021 0.00004 0.00025 1.88459 A60 1.89175 -0.00000 0.00003 0.00000 0.00003 1.89178 A61 1.95049 0.00000 0.00007 0.00004 0.00010 1.95059 A62 1.87772 -0.00000 -0.00006 -0.00000 -0.00006 1.87765 A63 1.94940 0.00000 0.00003 0.00003 0.00006 1.94946 A64 1.75984 -0.00000 -0.00001 -0.00006 -0.00007 1.75977 A65 1.96325 -0.00000 -0.00004 -0.00002 -0.00006 1.96319 A66 1.95332 -0.00000 -0.00000 0.00002 0.00002 1.95334 A67 2.27195 -0.00002 -0.00009 -0.00009 -0.00018 2.27176 A68 1.87000 0.00000 0.00003 0.00000 0.00004 1.87004 A69 2.14111 0.00002 0.00006 0.00009 0.00015 2.14126 A70 2.10970 -0.00001 -0.00004 0.00000 -0.00003 2.10967 A71 2.18834 0.00001 0.00001 0.00002 0.00003 2.18836 A72 1.98515 -0.00000 0.00003 -0.00003 0.00000 1.98515 A73 1.91533 -0.00000 -0.00004 0.00002 -0.00002 1.91531 A74 2.27096 0.00001 0.00012 -0.00000 0.00011 2.27107 A75 2.09688 -0.00001 -0.00008 -0.00002 -0.00009 2.09678 A76 2.20816 -0.00001 -0.00010 0.00002 -0.00008 2.20808 A77 1.98319 0.00000 0.00005 -0.00003 0.00003 1.98322 A78 2.09178 0.00001 0.00004 0.00000 0.00005 2.09183 A79 1.97583 0.00000 -0.00001 0.00005 0.00004 1.97587 A80 2.10402 0.00000 0.00008 -0.00007 0.00002 2.10404 A81 2.20317 -0.00001 -0.00007 0.00001 -0.00006 2.20311 D1 -1.82499 0.00002 0.00049 0.00050 0.00099 -1.82401 D2 2.53339 0.00002 0.00058 0.00051 0.00109 2.53448 D3 0.27208 0.00002 0.00042 0.00049 0.00090 0.27298 D4 -3.12877 -0.00003 -0.00036 0.00024 -0.00012 -3.12889 D5 -1.24127 -0.00003 -0.00050 0.00028 -0.00022 -1.24149 D6 1.01701 -0.00003 -0.00042 0.00024 -0.00018 1.01683 D7 2.72512 0.00001 0.00046 0.00016 0.00062 2.72574 D8 0.80821 0.00002 0.00065 0.00005 0.00070 0.80890 D9 -1.35570 0.00002 0.00066 0.00015 0.00081 -1.35489 D10 -2.67469 -0.00002 0.00087 0.00006 0.00093 -2.67376 D11 -0.85406 -0.00001 0.00100 0.00003 0.00103 -0.85303 D12 1.44618 0.00000 0.00093 0.00008 0.00101 1.44719 D13 -1.97579 -0.00000 -0.00142 0.00010 -0.00132 -1.97711 D14 2.46299 -0.00001 -0.00130 0.00013 -0.00117 2.46182 D15 0.14159 -0.00001 -0.00141 0.00010 -0.00131 0.14028 D16 0.86831 -0.00001 -0.00086 -0.00077 -0.00162 0.86669 D17 2.66904 -0.00002 -0.00103 -0.00071 -0.00174 2.66730 D18 -1.34262 -0.00003 -0.00087 -0.00075 -0.00162 -1.34424 D19 -1.33721 0.00001 0.00009 -0.00019 -0.00010 -1.33731 D20 3.09728 0.00001 0.00010 -0.00021 -0.00011 3.09718 D21 0.90358 0.00000 0.00002 -0.00025 -0.00023 0.90334 D22 0.84408 0.00001 0.00033 -0.00036 -0.00002 0.84406 D23 2.72274 0.00000 0.00037 -0.00039 -0.00002 2.72272 D24 -1.26785 -0.00001 0.00017 -0.00034 -0.00017 -1.26802 D25 -1.80421 -0.00001 0.00005 -0.00081 -0.00076 -1.80497 D26 2.60185 -0.00001 -0.00010 -0.00078 -0.00088 2.60097 D27 0.28477 0.00001 0.00021 -0.00077 -0.00056 0.28421 D28 1.36089 -0.00002 -0.00151 -0.00056 -0.00208 1.35881 D29 -0.77591 -0.00002 -0.00142 -0.00075 -0.00216 -0.77808 D30 -2.81468 -0.00002 -0.00142 -0.00066 -0.00208 -2.81677 D31 1.40788 0.00001 0.00062 0.00051 0.00113 1.40901 D32 -2.87625 0.00001 0.00042 0.00053 0.00095 -2.87530 D33 -0.74154 0.00001 0.00041 0.00052 0.00093 -0.74061 D34 -1.26966 0.00000 0.00024 0.00012 0.00036 -1.26929 D35 3.09717 0.00000 0.00025 0.00018 0.00043 3.09761 D36 0.94703 0.00001 0.00027 0.00015 0.00042 0.94744 D37 -2.52102 -0.00001 0.00038 -0.00021 0.00017 -2.52085 D38 -0.37654 -0.00000 0.00053 -0.00012 0.00041 -0.37613 D39 1.68477 -0.00001 0.00038 -0.00021 0.00017 1.68494 D40 2.06230 0.00001 -0.00067 0.00007 -0.00059 2.06170 D41 -0.07389 0.00000 -0.00067 0.00011 -0.00056 -0.07445 D42 -2.14461 -0.00001 -0.00085 0.00006 -0.00079 -2.14540 D43 0.53297 0.00000 0.00032 0.00074 0.00107 0.53403 D44 -1.50812 0.00001 0.00008 0.00081 0.00090 -1.50722 D45 2.64924 -0.00000 0.00018 0.00074 0.00092 2.65016 D46 -2.83619 -0.00000 -0.00001 0.00042 0.00041 -2.83578 D47 1.40591 0.00000 -0.00025 0.00049 0.00024 1.40615 D48 -0.71992 -0.00000 -0.00015 0.00041 0.00026 -0.71965 D49 -0.20804 -0.00000 0.00007 -0.00013 -0.00005 -0.20810 D50 2.95085 -0.00000 -0.00023 -0.00033 -0.00056 2.95028 D51 3.12542 0.00000 0.00035 0.00014 0.00049 3.12591 D52 0.00112 -0.00000 0.00004 -0.00006 -0.00002 0.00110 D53 -2.95948 0.00000 0.00022 0.00017 0.00039 -2.95909 D54 0.20049 0.00000 0.00028 0.00022 0.00050 0.20099 D55 0.00029 -0.00000 -0.00005 -0.00009 -0.00014 0.00015 D56 -3.12293 -0.00000 0.00001 -0.00004 -0.00003 -3.12296 D57 -3.09966 0.00000 -0.00016 -0.00024 -0.00040 -3.10006 D58 0.02230 0.00001 0.00019 -0.00001 0.00018 0.02248 D59 -0.17078 -0.00001 -0.00075 -0.00069 -0.00144 -0.17223 D60 2.95118 -0.00001 -0.00041 -0.00045 -0.00087 2.95031 D61 -0.04554 -0.00001 -0.00021 0.00012 -0.00010 -0.04564 D62 3.10765 -0.00000 0.00000 0.00022 0.00022 3.10788 D63 -2.97457 0.00001 0.00043 0.00057 0.00100 -2.97357 D64 0.17863 0.00002 0.00065 0.00067 0.00132 0.17995 D65 -3.13981 -0.00000 -0.00107 -0.00011 -0.00118 -3.14100 D66 0.00135 -0.00001 -0.00079 -0.00049 -0.00129 0.00006 D67 0.03384 0.00001 0.00056 0.00016 0.00073 0.03456 D68 -3.12001 0.00000 0.00033 0.00005 0.00038 -3.11963 D69 0.00224 -0.00001 -0.00001 -0.00024 -0.00025 0.00200 D70 -3.13409 0.00001 0.00022 0.00017 0.00039 -3.13370 D71 -0.00155 0.00001 0.00004 0.00020 0.00024 -0.00131 D72 3.12042 0.00000 -0.00002 0.00015 0.00012 3.12054 D73 0.81252 -0.00003 -0.00060 -0.00054 -0.00114 0.81138 D74 2.87829 -0.00002 -0.00060 -0.00054 -0.00114 2.87715 D75 -1.24475 -0.00002 -0.00049 -0.00056 -0.00105 -1.24580 D76 2.94328 -0.00002 -0.00065 -0.00042 -0.00107 2.94221 D77 -1.27414 -0.00001 -0.00066 -0.00042 -0.00108 -1.27522 D78 0.88600 -0.00001 -0.00055 -0.00043 -0.00098 0.88502 D79 -1.21263 -0.00002 -0.00052 -0.00043 -0.00095 -1.21358 D80 0.85313 -0.00001 -0.00052 -0.00043 -0.00095 0.85218 D81 3.01327 -0.00001 -0.00041 -0.00045 -0.00086 3.01241 D82 2.78949 -0.00000 -0.00037 0.00008 -0.00028 2.78920 D83 0.67097 -0.00000 -0.00023 0.00010 -0.00013 0.67083 D84 -1.31038 -0.00000 -0.00029 0.00005 -0.00024 -1.31062 D85 -1.41408 -0.00000 -0.00014 0.00004 -0.00010 -1.41418 D86 2.75058 -0.00000 -0.00001 0.00006 0.00005 2.75063 D87 0.76923 -0.00000 -0.00007 0.00001 -0.00006 0.76918 D88 0.70015 0.00001 -0.00016 0.00015 -0.00002 0.70013 D89 -1.41837 0.00001 -0.00002 0.00016 0.00014 -1.41824 D90 2.88346 0.00001 -0.00009 0.00011 0.00003 2.88349 D91 -1.50145 -0.00000 0.00055 -0.00004 0.00051 -1.50094 D92 0.48911 -0.00000 0.00051 -0.00006 0.00044 0.48955 D93 2.57257 -0.00000 0.00048 -0.00009 0.00039 2.57296 D94 2.68077 0.00000 0.00052 0.00000 0.00053 2.68129 D95 -1.61186 0.00000 0.00048 -0.00002 0.00045 -1.61141 D96 0.47160 0.00000 0.00045 -0.00005 0.00041 0.47200 D97 0.53346 0.00000 0.00060 0.00003 0.00063 0.53409 D98 2.52402 0.00000 0.00055 0.00000 0.00056 2.52457 D99 -1.67571 0.00000 0.00053 -0.00002 0.00051 -1.67520 D100 -0.78081 0.00000 0.00006 0.00002 0.00008 -0.78073 D101 -2.82566 0.00000 0.00001 0.00001 0.00002 -2.82564 D102 1.36693 0.00000 0.00006 0.00006 0.00012 1.36705 D103 1.36058 -0.00000 -0.00011 -0.00004 -0.00014 1.36044 D104 -0.68426 -0.00000 -0.00016 -0.00005 -0.00020 -0.68447 D105 -2.77486 -0.00000 -0.00011 0.00001 -0.00010 -2.77496 D106 -2.94689 0.00001 0.00010 0.00004 0.00013 -2.94675 D107 1.29145 0.00000 0.00005 0.00003 0.00008 1.29153 D108 -0.79915 0.00000 0.00010 0.00008 0.00018 -0.79897 D109 -0.00212 0.00000 -0.00002 0.00019 0.00017 -0.00195 D110 3.13483 -0.00001 -0.00023 -0.00017 -0.00040 3.13443 D111 -3.12801 0.00000 -0.00029 0.00000 -0.00029 -3.12830 D112 0.00893 -0.00001 -0.00050 -0.00036 -0.00086 0.00807 D113 -0.02731 -0.00001 0.00080 -0.00026 0.00053 -0.02678 D114 3.12000 0.00000 0.00105 0.00018 0.00123 3.12124 D115 3.11473 -0.00001 0.00050 0.00014 0.00064 3.11538 D116 -0.02114 0.00001 0.00076 0.00058 0.00134 -0.01980 Item Value Threshold Converged? Maximum Force 0.000088 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.020229 0.010000 NO RMS Displacement 0.003995 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878137 0.000000 3 P 2.761514 5.254025 0.000000 4 O 1.594298 1.678251 4.090967 0.000000 5 O 1.628864 3.763958 1.658904 2.557829 0.000000 6 O 4.002311 1.601714 6.544499 2.511930 4.976868 7 O 1.582151 4.011900 3.257234 2.480513 2.558455 8 O 3.150074 1.587671 5.612836 2.558210 4.413232 9 O 3.293276 5.367522 1.586409 4.624629 2.554189 10 O 4.061861 6.197963 1.588121 5.100944 2.557334 11 O 8.522334 6.877960 10.394984 7.025584 8.800506 12 O 7.171721 5.584692 8.638338 5.773845 7.076846 13 O 4.937987 3.701726 6.987937 3.470465 5.382583 14 O 1.496718 3.131592 3.160494 2.585509 2.560831 15 O 3.589429 1.472724 5.352157 2.623069 3.904277 16 O 3.070625 5.904231 1.486585 4.518747 2.553305 17 O 8.965076 8.509978 11.260472 8.065234 10.068986 18 N 6.611624 5.715038 8.681688 5.310471 7.201902 19 N 5.505617 4.498398 8.029509 4.278025 6.596219 20 N 7.087796 6.475617 9.589730 6.179139 8.361095 21 N 8.300059 7.683775 10.349949 7.171600 9.005120 22 C 5.140776 2.639327 7.455284 3.574184 5.819275 23 C 6.259293 5.094878 8.194867 4.848966 6.634940 24 C 5.212336 3.316253 7.209377 3.665467 5.554316 25 C 7.232812 5.506943 9.248175 5.702837 7.625263 26 C 6.732652 4.790303 8.588897 5.203748 6.951988 27 C 6.359727 5.493033 8.670164 5.125079 7.234537 28 C 7.872938 7.310455 10.229613 6.900656 8.975035 29 C 7.472191 6.804684 9.724881 6.360501 8.377985 30 C 5.992080 5.194716 8.583309 4.988738 7.282102 31 C 7.822249 7.102742 9.758719 6.610539 8.352497 32 H 2.126918 4.855699 2.785120 3.325870 2.613890 33 H 2.683300 2.149362 4.940408 2.637435 3.955255 34 H 4.547429 6.812952 2.144142 5.562846 3.094376 35 H 2.862608 4.777358 2.138307 4.187300 2.622653 36 H 8.988773 7.393461 10.964273 7.500242 9.379848 37 H 7.133988 5.495884 8.435715 5.800452 6.908755 38 H 4.683349 3.500262 7.241875 3.351770 5.752074 39 H 5.519313 2.786167 7.679818 4.048766 6.080270 40 H 5.943921 3.484010 8.387344 4.382621 6.761299 41 H 6.578437 5.720254 8.201605 5.287979 6.709964 42 H 4.764964 3.098074 6.468659 3.346743 4.837260 43 H 7.352803 5.417034 9.594516 5.789869 7.958635 44 H 7.331789 5.063177 9.248919 5.783641 7.606859 45 H 5.596797 4.767151 8.270207 4.703390 7.025019 46 H 8.413619 7.724754 10.155192 7.209831 8.764183 6 7 8 9 10 6 O 0.000000 7 O 4.704966 0.000000 8 O 2.468655 4.171470 0.000000 9 O 6.854924 4.185961 5.451631 0.000000 10 O 7.459534 4.571337 6.816241 2.460342 0.000000 11 O 5.662064 8.714935 8.119131 11.225914 10.678306 12 O 4.907286 7.724753 7.080350 9.353185 8.691729 13 O 2.767037 5.150145 4.976434 7.812895 7.529579 14 O 4.475039 2.651054 2.745225 2.953208 4.587171 15 O 2.610612 4.961945 2.662153 5.296402 5.993941 16 O 7.015961 2.815731 6.089940 2.658922 2.628971 17 O 7.263606 8.137356 8.700007 12.202281 12.251463 18 N 4.507356 6.328122 6.691319 9.680288 9.272586 19 N 3.218210 5.221117 4.954208 8.785367 8.997599 20 N 5.296366 6.441826 6.484432 10.347827 10.713974 21 N 6.420808 7.685214 8.422536 11.440734 11.008965 22 C 1.451438 5.878051 3.741844 7.806496 8.145986 23 C 4.004995 6.287437 6.319349 9.123042 8.633423 24 C 2.465514 5.818657 4.722800 7.803187 7.670653 25 C 4.264055 7.486000 6.721749 10.013526 9.656338 26 C 3.830317 7.288593 6.156650 9.210935 8.893091 27 C 4.208009 5.960418 6.171377 9.587405 9.476621 28 C 6.056985 7.149775 7.560572 11.137418 11.215612 29 C 5.521136 6.865467 7.355699 10.708199 10.550599 30 C 4.023369 5.536141 5.245998 9.267995 9.708908 31 C 5.894126 7.373049 8.050154 10.857166 10.282888 32 H 5.657932 0.990122 4.979813 3.847285 4.099309 33 H 3.316428 3.778911 0.989202 4.647341 6.232149 34 H 7.959264 4.758770 7.478516 3.281510 0.972741 35 H 6.283732 3.887632 4.647806 0.983298 3.308691 36 H 6.065676 9.052718 8.527722 11.830719 11.324682 37 H 5.045872 7.858668 7.022001 9.041040 8.397910 38 H 2.262585 4.621317 4.081658 7.928109 8.198349 39 H 2.089898 6.482725 3.839873 7.846436 8.299243 40 H 2.015839 6.518793 4.300894 8.758496 9.143143 41 H 4.839008 6.560668 7.048647 9.240334 8.457598 42 H 2.808622 5.546995 4.652571 7.035839 6.794421 43 H 3.981834 7.597841 6.435175 10.270951 10.155518 44 H 4.082622 8.020804 6.325986 9.720227 9.576304 45 H 3.755149 5.251048 4.522495 8.797860 9.504572 46 H 6.583784 8.007585 8.801327 11.306762 10.524721 11 12 13 14 15 11 O 0.000000 12 O 2.698985 0.000000 13 O 3.606060 3.086172 0.000000 14 O 9.582720 8.196277 6.049078 0.000000 15 O 7.044740 5.273018 4.226722 3.756977 0.000000 16 O 10.807090 9.340250 7.336673 3.558312 6.316746 17 O 7.131160 8.821361 6.457332 9.817432 9.744439 18 N 3.207625 4.306950 2.333459 7.777166 6.474020 19 N 5.051806 5.693534 2.865322 6.352785 5.674254 20 N 6.780867 7.929170 5.200518 7.767762 7.798440 21 N 4.549877 6.327423 4.566144 9.447540 8.601831 22 C 4.553632 3.758089 2.431749 5.715231 2.973477 23 C 2.480834 2.885094 1.419127 7.425657 5.565072 24 C 3.650312 2.452491 1.444645 6.110068 3.426323 25 C 1.402075 2.379918 2.350624 8.238128 5.773658 26 C 2.446878 1.413577 2.394640 7.643950 4.704993 27 C 4.279392 5.360155 2.860269 7.387260 6.506415 28 C 6.283371 7.774342 5.296355 8.736831 8.530662 29 C 4.959182 6.465172 4.188846 8.495909 7.870864 30 C 6.265234 7.056418 4.222978 6.648744 6.519122 31 C 3.479302 5.108219 3.658961 9.039445 7.850479 32 H 9.517873 8.438727 5.987325 2.999792 5.669468 33 H 8.896090 7.725927 5.594565 1.899040 3.032168 34 H 10.823112 8.928085 7.747286 5.242445 6.699908 35 H 11.007602 9.247496 7.541581 2.147103 4.835498 36 H 0.970385 3.651702 4.058706 10.050999 7.708740 37 H 3.608090 0.969797 3.625852 8.071834 4.934251 38 H 5.052352 5.209845 2.283272 5.517603 4.664766 39 H 5.122327 3.986188 3.371591 5.903949 2.644656 40 H 4.262383 4.129156 2.789673 6.486466 3.986363 41 H 2.621404 2.716968 2.088075 7.853384 6.040012 42 H 4.417002 2.550493 2.060322 5.676940 2.856600 43 H 2.077212 3.316677 2.701089 8.231389 5.843183 44 H 2.892679 2.087107 3.310406 8.081318 4.845843 45 H 6.986968 7.506953 4.642739 6.032795 6.165009 46 H 3.249633 4.924544 4.099560 9.695108 8.321330 16 17 18 19 20 16 O 0.000000 17 O 10.776790 0.000000 18 N 8.711032 4.605583 0.000000 19 N 7.959200 4.078062 2.489569 0.000000 20 N 9.216154 2.306757 4.098160 2.383031 0.000000 21 N 10.121189 3.063387 2.255841 3.570151 3.771043 22 C 8.054377 7.556966 4.226970 3.632259 5.849844 23 C 8.461074 6.014678 1.450655 3.183509 5.242443 24 C 7.814253 7.587288 3.525711 3.820337 6.185888 25 C 9.665587 6.660727 2.518229 3.918876 5.902892 26 C 9.222969 7.941067 3.688631 4.644153 6.871591 27 C 8.572361 3.605704 1.374177 1.370948 2.739756 28 C 9.841167 1.217138 3.610472 2.862145 1.432058 29 C 9.471321 2.386971 2.218792 2.416963 2.427129 30 C 8.346382 3.470288 3.658694 1.381117 1.286929 31 C 9.681307 4.273660 1.396331 3.546504 4.501614 32 H 1.979409 8.845434 7.121849 6.141412 7.254350 33 H 5.396047 9.245180 7.326032 5.609238 7.036880 34 H 2.679947 12.233799 9.319246 9.195805 10.838596 35 H 2.987213 11.748096 9.407508 8.296654 9.795807 36 H 11.272109 6.504247 3.084728 4.960351 6.398588 37 H 9.274185 9.656600 5.157029 6.320080 8.624047 38 H 7.305200 5.081625 2.802872 1.014192 3.280007 39 H 8.441266 8.597032 5.254922 4.695434 6.850462 40 H 8.880159 6.949092 3.997202 3.289529 5.313457 41 H 8.478337 6.630732 2.070944 4.116339 6.077595 42 H 7.218555 8.456236 4.323232 4.621760 7.003825 43 H 9.964369 6.154324 2.650147 3.453193 5.281966 44 H 9.963285 8.503527 4.538407 5.219194 7.365281 45 H 8.053325 4.363350 4.542230 2.074354 2.059453 46 H 10.133806 5.194504 2.158397 4.539717 5.580598 21 22 23 24 25 21 N 0.000000 22 C 6.276344 0.000000 23 C 3.630827 3.411813 0.000000 24 C 5.753689 1.527780 2.346190 0.000000 25 C 4.364295 3.214331 1.543946 2.375306 0.000000 26 C 5.764333 2.563068 2.371234 1.547455 1.534677 27 C 2.262984 4.267095 2.551629 4.024332 3.415612 28 C 2.584265 6.364765 4.967304 6.412041 5.656146 29 C 1.383598 5.599044 3.634847 5.366047 4.400795 30 C 4.074518 4.673077 4.535625 5.107111 5.197869 31 C 1.304957 5.568440 2.527260 4.806060 3.335474 32 H 8.401465 6.801947 7.081107 6.662983 8.330871 33 H 9.026606 4.603170 6.971942 5.427097 7.502167 34 H 10.940698 8.625606 8.749006 8.029947 9.866385 35 H 11.155898 7.328810 8.899348 7.501615 9.736578 36 H 3.967551 5.058829 2.811981 4.308404 1.936299 37 H 7.242597 3.900993 3.711722 2.719474 3.232590 38 H 4.349779 2.825629 3.033102 3.088021 3.765685 39 H 7.318912 1.093474 4.316956 2.164336 3.901925 40 H 5.830835 1.092288 3.422981 2.183963 2.978353 41 H 3.959737 4.240807 1.096472 2.926544 2.167592 42 H 6.578162 2.155012 3.081840 1.095263 3.283828 43 H 4.272221 2.983100 2.155172 2.691928 1.100806 44 H 6.501881 2.651928 3.349049 2.214622 2.196279 45 H 5.157573 4.650283 5.215191 5.338792 5.810966 46 H 2.131882 6.107080 2.801522 5.140193 3.479083 26 27 28 29 30 26 C 0.000000 27 C 4.490023 0.000000 28 C 6.853482 2.469827 0.000000 29 C 5.665865 1.383409 1.466140 0.000000 30 C 5.954640 2.324218 2.374888 2.708496 0.000000 31 C 4.694000 2.193579 3.577558 2.136478 4.444114 32 H 8.109843 6.806007 7.915627 7.645001 6.423538 33 H 6.910539 6.809706 8.130487 7.962558 5.838604 34 H 9.203896 9.567039 11.247291 10.563029 9.908435 35 H 8.960290 9.204000 10.676697 10.330431 8.696468 36 H 3.262943 4.046945 5.763978 4.482565 6.052637 37 H 1.951971 6.134509 8.574264 7.306249 7.668285 38 H 4.159125 2.091334 3.866517 3.332422 2.100190 39 H 2.919360 5.349467 7.413584 6.668966 5.661791 40 H 2.755382 3.891439 5.800492 5.112785 4.231998 41 H 2.769308 3.352924 5.663577 4.256826 5.444972 42 H 2.189477 4.872876 7.272255 6.223789 5.880689 43 H 2.152442 3.125813 5.148119 4.071731 4.593649 44 H 1.099434 5.192799 7.429358 6.338255 6.433826 45 H 6.348847 3.283894 3.368314 3.797111 1.090161 46 H 4.790159 3.222194 4.606153 3.194132 5.508818 31 32 33 34 35 31 C 0.000000 32 H 8.093253 0.000000 33 H 8.664809 4.458240 0.000000 34 H 10.229210 4.181731 6.921807 0.000000 35 H 10.631610 3.709408 3.785751 4.111671 0.000000 36 H 3.059925 9.869231 9.323140 11.439075 11.579483 37 H 6.033164 8.538621 7.625740 8.698604 8.963912 38 H 4.073886 5.578690 4.751452 8.464680 7.434598 39 H 6.569466 7.369055 4.689925 8.867594 7.359621 40 H 5.252093 7.478968 5.231661 9.591597 8.234368 41 H 2.706508 7.252195 7.618382 8.483362 9.131926 42 H 5.574892 6.305350 5.219032 7.187940 6.818566 43 H 3.512816 8.503321 7.288181 10.416766 9.894232 44 H 5.515477 8.871463 7.145173 9.964989 9.412636 45 H 5.456999 6.151807 5.086537 9.783452 8.142941 46 H 1.082621 8.674341 9.404127 10.421880 11.157904 36 37 38 39 40 36 H 0.000000 37 H 4.569625 0.000000 38 H 5.152461 5.720471 0.000000 39 H 5.715666 3.885593 3.876831 0.000000 40 H 4.600607 4.436275 2.722058 1.783429 0.000000 41 H 3.049968 3.555731 3.960406 5.046897 4.400210 42 H 5.169658 2.485709 3.789394 2.434364 3.074516 43 H 2.224356 4.059081 3.405565 3.712965 2.391396 44 H 3.652287 2.306926 4.730513 2.670405 2.688623 45 H 6.861419 8.013707 2.361825 5.530774 4.282980 46 H 2.865267 5.869465 4.955094 7.037452 5.864076 41 42 43 44 45 41 H 0.000000 42 H 3.366144 0.000000 43 H 3.049769 3.750995 0.000000 44 H 3.830024 2.801171 2.429053 0.000000 45 H 6.152502 6.023708 5.168637 6.737305 0.000000 46 H 2.590124 5.818349 3.906750 5.639392 6.503133 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.993240 -0.785388 0.211065 2 15 0 1.321981 0.875655 1.863791 3 15 0 5.245036 -0.479087 -1.357869 4 8 0 1.617886 -0.024798 0.478818 5 8 0 3.770995 0.124172 -0.893922 6 8 0 -0.273350 0.753261 1.937461 7 8 0 2.526703 -2.086146 -0.559371 8 8 0 1.766986 -0.103743 3.031459 9 8 0 6.199605 -0.121969 -0.142156 10 8 0 5.743591 0.542696 -2.466711 11 8 0 -4.555217 2.971022 -1.030050 12 8 0 -2.095592 4.071327 -1.185252 13 8 0 -1.505401 1.117601 -0.513213 14 8 0 3.839998 -0.936366 1.435960 15 8 0 1.865302 2.241668 1.775895 16 8 0 5.065018 -1.897895 -1.763473 17 8 0 -5.354112 -4.045878 -0.040945 18 7 0 -3.423210 -0.025893 -1.191047 19 7 0 -2.465224 -1.274861 0.737760 20 7 0 -3.539248 -3.350909 1.201801 21 7 0 -5.048225 -1.499668 -1.716531 22 6 0 -1.092117 1.935229 1.739360 23 6 0 -2.759897 1.263864 -1.160337 24 6 0 -1.207063 2.300626 0.260379 25 6 0 -3.503081 2.345175 -0.346573 26 6 0 -2.349379 3.304759 -0.025009 27 6 0 -3.339935 -1.066179 -0.297049 28 6 0 -4.499973 -3.200188 0.150572 29 6 0 -4.337411 -1.966811 -0.625264 30 6 0 -2.630457 -2.465641 1.417633 31 6 0 -4.490005 -0.361738 -2.027047 32 1 0 3.278393 -2.434470 -1.101565 33 1 0 2.666687 -0.475761 2.856361 34 1 0 5.637535 0.175973 -3.361413 35 1 0 5.783393 -0.383806 0.709363 36 1 0 -5.330737 2.389522 -0.984511 37 1 0 -1.394683 4.710934 -0.984913 38 1 0 -1.642978 -0.695540 0.867701 39 1 0 -0.671312 2.771965 2.303700 40 1 0 -2.059020 1.660170 2.166600 41 1 0 -2.642144 1.608682 -2.194496 42 1 0 -0.247788 2.694354 -0.092283 43 1 0 -3.846045 1.886963 0.593742 44 1 0 -2.575219 3.942134 0.841884 45 1 0 -1.900872 -2.619638 2.212896 46 1 0 -4.771097 0.285967 -2.847738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1808892 0.0672455 0.0600312 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4131.5400418862 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2686.50696884 A.U. after 10 cycles Convg = 0.3841D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000060211 RMS 0.000010395 Step number 79 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.14D-01 RLast= 8.56D-03 DXMaxT set to 1.31D-01 Eigenvalues --- -0.13712 0.00210 0.00332 0.00443 0.00467 Eigenvalues --- 0.00514 0.00633 0.00712 0.00843 0.01156 Eigenvalues --- 0.01186 0.01326 0.01430 0.01550 0.01940 Eigenvalues --- 0.02190 0.02343 0.02431 0.02533 0.02806 Eigenvalues --- 0.02870 0.03020 0.03336 0.03662 0.04031 Eigenvalues --- 0.04400 0.04640 0.04997 0.05297 0.05474 Eigenvalues --- 0.05505 0.05582 0.05724 0.05928 0.06009 Eigenvalues --- 0.06130 0.06924 0.07556 0.07691 0.08045 Eigenvalues --- 0.08748 0.09876 0.11844 0.12528 0.13003 Eigenvalues --- 0.13409 0.14011 0.14644 0.14827 0.15119 Eigenvalues --- 0.15280 0.15652 0.15937 0.15953 0.16009 Eigenvalues --- 0.16076 0.16131 0.16148 0.16264 0.16758 Eigenvalues --- 0.17140 0.17289 0.17367 0.17703 0.18557 Eigenvalues --- 0.19886 0.20273 0.20586 0.21340 0.22105 Eigenvalues --- 0.22618 0.23139 0.23357 0.23872 0.24419 Eigenvalues --- 0.24839 0.24987 0.25112 0.25491 0.26156 Eigenvalues --- 0.27068 0.27735 0.28261 0.29173 0.30586 Eigenvalues --- 0.33924 0.33996 0.34083 0.34190 0.34291 Eigenvalues --- 0.34424 0.34596 0.37805 0.37981 0.39141 Eigenvalues --- 0.39851 0.40733 0.41543 0.41909 0.44189 Eigenvalues --- 0.44495 0.45620 0.46602 0.49825 0.51015 Eigenvalues --- 0.51106 0.51504 0.54188 0.54790 0.55282 Eigenvalues --- 0.56346 0.56780 0.58792 0.60462 0.61531 Eigenvalues --- 0.63797 0.66076 0.69331 0.76394 0.77078 Eigenvalues --- 0.78728 0.81250 0.84150 0.91735 0.94872 Eigenvalues --- 0.95487 0.97569 0.99041 1.00192 1.00502 Eigenvalues --- 1.02335 1.139551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.137121 Eigenvector: 1 R1 -0.03099 R2 0.07389 R3 -0.02498 R4 -0.04355 R5 0.09356 R6 -0.05224 R7 0.00431 R8 -0.00737 R9 -0.16063 R10 -0.01640 R11 -0.01732 R12 0.02505 R13 0.13311 R14 0.03444 R15 -0.03620 R16 -0.00881 R17 0.00450 R18 -0.00125 R19 0.00383 R20 -0.01129 R21 0.00060 R22 0.00318 R23 0.01692 R24 0.00443 R25 0.04023 R26 -0.00957 R27 0.00105 R28 -0.01289 R29 0.00563 R30 0.00332 R31 -0.02660 R32 0.00634 R33 0.00043 R34 0.00477 R35 0.00463 R36 -0.00662 R37 -0.00939 R38 0.00473 R39 -0.00233 R40 -0.03146 R41 0.00492 R42 0.00314 R43 0.01119 R44 0.00197 R45 -0.00180 R46 0.00687 R47 -0.00562 R48 -0.00208 A1 -0.04358 A2 -0.00099 A3 0.02739 A4 -0.02010 A5 -0.07031 A6 0.09410 A7 0.05277 A8 -0.02851 A9 -0.02588 A10 0.00321 A11 -0.02014 A12 0.02494 A13 0.02795 A14 -0.00359 A15 0.07323 A16 0.01731 A17 -0.08858 A18 -0.01477 A19 0.07644 A20 0.10489 A21 0.03386 A22 0.02253 A23 0.01206 A24 0.05186 A25 -0.01620 A26 0.00599 A27 0.01546 A28 0.01125 A29 -0.01373 A30 0.00627 A31 -0.00127 A32 -0.00569 A33 -0.04347 A34 0.04523 A35 0.01191 A36 0.00181 A37 -0.03361 A38 -0.00122 A39 -0.01913 A40 0.00057 A41 0.04651 A42 0.00609 A43 0.04379 A44 -0.00974 A45 -0.01693 A46 -0.03995 A47 -0.00612 A48 0.02827 A49 -0.02165 A50 -0.00711 A51 0.01507 A52 0.06008 A53 -0.03986 A54 -0.00726 A55 0.00859 A56 -0.00284 A57 0.00492 A58 0.00959 A59 -0.00063 A60 -0.02099 A61 0.00220 A62 0.01814 A63 0.00952 A64 -0.00052 A65 -0.01080 A66 -0.01883 A67 -0.02479 A68 0.00793 A69 0.01748 A70 0.00305 A71 -0.00651 A72 0.00346 A73 -0.00573 A74 0.02106 A75 -0.01516 A76 -0.01066 A77 -0.00617 A78 0.01692 A79 -0.00273 A80 -0.00293 A81 0.00532 D1 -0.16063 D2 -0.12358 D3 -0.26020 D4 0.11116 D5 0.08587 D6 0.14321 D7 -0.17403 D8 -0.11919 D9 -0.07427 D10 0.28570 D11 0.29726 D12 0.28972 D13 0.13886 D14 0.15429 D15 0.13305 D16 0.07231 D17 0.12168 D18 0.11579 D19 -0.02678 D20 -0.05347 D21 -0.07366 D22 0.05648 D23 0.06644 D24 -0.00663 D25 -0.11921 D26 -0.15372 D27 -0.03758 D28 -0.04108 D29 -0.01828 D30 -0.01472 D31 -0.05040 D32 -0.03426 D33 -0.06016 D34 -0.01797 D35 -0.02818 D36 -0.02308 D37 0.08897 D38 0.05953 D39 0.07877 D40 -0.00770 D41 -0.06349 D42 -0.05895 D43 0.04333 D44 0.05016 D45 0.04491 D46 -0.01456 D47 -0.00773 D48 -0.01299 D49 -0.00023 D50 -0.04253 D51 0.04740 D52 0.00510 D53 0.03828 D54 0.05728 D55 -0.00968 D56 0.00931 D57 -0.08025 D58 -0.03239 D59 -0.09426 D60 -0.04640 D61 0.03115 D62 0.02299 D63 0.05707 D64 0.04892 D65 -0.05715 D66 -0.05119 D67 0.01318 D68 0.02164 D69 -0.00627 D70 -0.04044 D71 0.00988 D72 -0.01051 D73 0.10631 D74 0.12100 D75 0.12435 D76 0.08217 D77 0.09686 D78 0.10021 D79 0.12211 D80 0.13680 D81 0.14015 D82 -0.02476 D83 -0.03189 D84 -0.01261 D85 0.00038 D86 -0.00676 D87 0.01252 D88 -0.01380 D89 -0.02093 D90 -0.00165 D91 0.02025 D92 0.04159 D93 0.01431 D94 0.01645 D95 0.03779 D96 0.01052 D97 0.03035 D98 0.05169 D99 0.02441 D100 -0.02006 D101 -0.02912 D102 -0.00773 D103 -0.00528 D104 -0.01434 D105 0.00706 D106 -0.00905 D107 -0.01812 D108 0.00328 D109 0.00049 D110 0.03084 D111 -0.03743 D112 -0.00708 D113 0.09116 D114 0.05393 D115 0.08487 D116 0.04765 DIIS coeff's: 1.28187 -0.04400 -0.20936 -0.10599 0.07823 DIIS coeff's: 0.04499 -0.05270 -0.01649 0.01130 0.01494 DIIS coeff's: -0.02283 0.02004 Cosine: 0.931 > 0.500 Length: 1.049 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00304566 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01279 0.00002 -0.00005 0.00002 -0.00004 3.01275 R2 3.07811 0.00002 0.00012 -0.00002 0.00010 3.07821 R3 2.98983 -0.00000 -0.00006 0.00001 -0.00005 2.98978 R4 2.82839 -0.00000 -0.00001 0.00000 -0.00001 2.82838 R5 3.17143 0.00000 0.00018 -0.00002 0.00016 3.17160 R6 3.02680 -0.00001 0.00001 -0.00004 -0.00003 3.02677 R7 3.00026 0.00001 -0.00007 0.00002 -0.00006 3.00021 R8 2.78304 0.00001 -0.00000 0.00001 0.00000 2.78305 R9 3.13488 -0.00004 -0.00014 -0.00005 -0.00019 3.13468 R10 2.99788 0.00002 0.00002 0.00000 0.00002 2.99790 R11 3.00111 0.00000 0.00003 -0.00001 0.00002 3.00114 R12 2.80924 0.00000 0.00002 -0.00000 0.00002 2.80926 R13 2.74282 -0.00002 0.00006 -0.00004 0.00002 2.74284 R14 1.87106 -0.00000 0.00003 -0.00001 0.00001 1.87107 R15 1.86932 0.00000 0.00004 -0.00003 0.00001 1.86933 R16 1.85816 -0.00001 -0.00003 0.00001 -0.00002 1.85814 R17 1.83821 0.00000 0.00001 -0.00001 -0.00000 1.83821 R18 2.64954 0.00001 0.00004 0.00000 0.00004 2.64958 R19 1.83376 -0.00000 -0.00000 -0.00001 -0.00001 1.83376 R20 2.67127 0.00000 -0.00003 0.00002 -0.00001 2.67126 R21 1.83265 -0.00000 -0.00000 0.00000 -0.00000 1.83265 R22 2.68176 0.00002 0.00005 0.00003 0.00007 2.68183 R23 2.72998 0.00001 -0.00003 0.00001 -0.00002 2.72997 R24 2.30006 -0.00001 0.00000 -0.00001 -0.00001 2.30005 R25 2.74134 -0.00001 -0.00001 -0.00007 -0.00008 2.74126 R26 2.59682 0.00002 0.00003 0.00002 0.00005 2.59687 R27 2.63868 -0.00000 0.00001 -0.00001 -0.00000 2.63868 R28 2.59072 0.00001 -0.00001 0.00003 0.00002 2.59074 R29 2.60993 0.00001 0.00002 0.00001 0.00003 2.60997 R30 1.91655 0.00001 0.00002 0.00000 0.00002 1.91657 R31 2.70620 0.00001 -0.00000 0.00002 0.00001 2.70621 R32 2.43194 -0.00001 -0.00001 -0.00001 -0.00002 2.43192 R33 2.61462 0.00001 0.00003 0.00001 0.00004 2.61466 R34 2.46601 -0.00000 -0.00001 0.00000 -0.00001 2.46600 R35 2.88709 0.00001 0.00002 0.00003 0.00006 2.88714 R36 2.06637 -0.00000 -0.00001 -0.00001 -0.00002 2.06635 R37 2.06412 0.00000 -0.00001 0.00001 0.00000 2.06412 R38 2.91763 -0.00001 -0.00002 -0.00004 -0.00006 2.91757 R39 2.07203 -0.00000 -0.00001 0.00000 -0.00001 2.07202 R40 2.92427 -0.00001 -0.00003 0.00001 -0.00003 2.92424 R41 2.06975 -0.00000 0.00001 -0.00000 0.00001 2.06975 R42 2.90012 -0.00001 0.00005 -0.00004 0.00001 2.90013 R43 2.08022 -0.00000 -0.00000 -0.00001 -0.00001 2.08021 R44 2.07763 -0.00000 -0.00000 0.00001 0.00000 2.07763 R45 2.61426 -0.00001 -0.00001 -0.00003 -0.00004 2.61423 R46 2.77060 -0.00000 0.00000 -0.00001 -0.00001 2.77060 R47 2.06011 -0.00000 0.00001 -0.00002 -0.00001 2.06010 R48 2.04586 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.83324 -0.00002 0.00007 -0.00003 0.00004 1.83328 A2 1.79222 0.00001 -0.00001 0.00007 0.00006 1.79228 A3 1.98093 0.00000 -0.00003 -0.00007 -0.00009 1.98083 A4 1.84372 -0.00000 -0.00001 -0.00001 -0.00002 1.84370 A5 1.91917 0.00000 -0.00007 0.00002 -0.00005 1.91912 A6 2.07420 -0.00000 0.00006 0.00001 0.00007 2.07427 A7 1.74424 -0.00002 0.00013 -0.00001 0.00012 1.74436 A8 1.79932 0.00004 -0.00008 0.00010 0.00001 1.79933 A9 1.96423 -0.00000 -0.00012 0.00001 -0.00011 1.96412 A10 1.77032 0.00001 -0.00001 -0.00008 -0.00009 1.77023 A11 2.02759 -0.00001 -0.00005 0.00003 -0.00002 2.02757 A12 2.10909 -0.00001 0.00014 -0.00004 0.00010 2.10918 A13 1.81160 0.00000 0.00006 -0.00000 0.00005 1.81165 A14 1.81341 -0.00000 -0.00002 -0.00000 -0.00002 1.81339 A15 1.89207 -0.00000 0.00006 -0.00002 0.00004 1.89211 A16 1.77351 0.00000 -0.00001 0.00008 0.00007 1.77358 A17 2.09070 0.00001 -0.00006 0.00002 -0.00004 2.09066 A18 2.05056 -0.00001 -0.00002 -0.00006 -0.00008 2.05048 A19 2.14918 0.00006 -0.00018 -0.00000 -0.00018 2.14900 A20 1.99428 -0.00000 0.00005 -0.00005 0.00000 1.99428 A21 2.08674 -0.00002 -0.00016 0.00008 -0.00008 2.08666 A22 1.90924 -0.00001 -0.00001 0.00002 0.00001 1.90926 A23 1.93557 0.00001 0.00003 -0.00000 0.00003 1.93560 A24 1.92729 -0.00000 0.00001 -0.00003 -0.00002 1.92727 A25 1.94487 0.00000 -0.00001 -0.00000 -0.00001 1.94486 A26 1.88531 -0.00000 0.00001 -0.00000 0.00000 1.88532 A27 1.89426 -0.00000 0.00001 -0.00002 -0.00001 1.89425 A28 1.92020 -0.00000 -0.00002 -0.00001 -0.00003 1.92017 A29 2.25438 0.00002 -0.00005 -0.00001 -0.00006 2.25433 A30 2.18445 -0.00002 -0.00000 -0.00004 -0.00005 2.18440 A31 1.82732 -0.00000 -0.00001 0.00001 -0.00001 1.82732 A32 2.01139 -0.00000 -0.00003 -0.00003 -0.00006 2.01133 A33 2.12591 0.00001 -0.00009 0.00002 -0.00006 2.12585 A34 2.12518 -0.00001 0.00002 -0.00012 -0.00010 2.12507 A35 2.12288 -0.00000 0.00002 -0.00000 0.00001 2.12289 A36 1.83623 0.00000 0.00000 0.00001 0.00001 1.83624 A37 1.94909 -0.00001 -0.00004 0.00005 0.00002 1.94911 A38 1.91305 0.00000 -0.00003 -0.00003 -0.00006 1.91299 A39 1.81409 0.00001 -0.00001 -0.00001 -0.00002 1.81407 A40 1.92362 -0.00000 0.00004 0.00003 0.00008 1.92370 A41 1.95226 0.00001 0.00000 -0.00005 -0.00004 1.95221 A42 1.90867 -0.00000 0.00003 -0.00001 0.00002 1.90869 A43 1.89888 0.00001 0.00005 -0.00005 -0.00000 1.89887 A44 1.83108 0.00000 0.00002 -0.00002 0.00000 1.83108 A45 1.94719 -0.00001 -0.00004 0.00006 0.00001 1.94720 A46 1.99735 -0.00001 0.00001 0.00002 0.00003 1.99738 A47 1.88466 -0.00000 0.00001 -0.00002 -0.00001 1.88465 A48 1.90558 0.00000 -0.00004 0.00001 -0.00003 1.90555 A49 1.91566 -0.00000 -0.00001 -0.00003 -0.00004 1.91562 A50 1.85478 -0.00001 0.00000 0.00001 0.00001 1.85478 A51 1.87846 0.00001 0.00003 -0.00003 -0.00000 1.87846 A52 1.97063 0.00002 0.00002 0.00001 0.00002 1.97065 A53 1.90899 -0.00001 -0.00004 0.00002 -0.00002 1.90897 A54 1.93252 0.00000 -0.00000 0.00004 0.00003 1.93255 A55 2.00083 -0.00000 -0.00004 -0.00003 -0.00007 2.00076 A56 1.96835 -0.00000 -0.00001 0.00001 0.00000 1.96835 A57 1.94810 -0.00000 0.00001 -0.00000 0.00001 1.94811 A58 1.75838 -0.00000 -0.00003 0.00002 -0.00001 1.75837 A59 1.88459 -0.00000 0.00007 -0.00003 0.00004 1.88463 A60 1.89178 0.00000 0.00001 0.00003 0.00003 1.89181 A61 1.95059 -0.00001 0.00001 -0.00001 -0.00000 1.95059 A62 1.87765 -0.00001 0.00001 -0.00003 -0.00002 1.87763 A63 1.94946 0.00000 0.00002 -0.00001 0.00001 1.94947 A64 1.75977 0.00001 -0.00003 0.00004 0.00001 1.75978 A65 1.96319 -0.00000 -0.00002 0.00005 0.00002 1.96321 A66 1.95334 -0.00000 0.00001 -0.00004 -0.00003 1.95331 A67 2.27176 0.00001 -0.00005 -0.00001 -0.00006 2.27170 A68 1.87004 -0.00000 0.00001 -0.00000 0.00001 1.87005 A69 2.14126 -0.00000 0.00005 0.00001 0.00006 2.14132 A70 2.10967 -0.00000 -0.00002 -0.00000 -0.00002 2.10965 A71 2.18836 0.00000 0.00002 0.00001 0.00003 2.18839 A72 1.98515 -0.00000 -0.00000 -0.00001 -0.00001 1.98514 A73 1.91531 0.00000 -0.00001 -0.00000 -0.00001 1.91531 A74 2.27107 -0.00001 0.00003 -0.00001 0.00002 2.27109 A75 2.09678 0.00001 -0.00002 0.00001 -0.00001 2.09677 A76 2.20808 0.00000 -0.00001 0.00001 0.00001 2.20809 A77 1.98322 -0.00000 0.00000 -0.00001 -0.00001 1.98321 A78 2.09183 -0.00000 0.00000 -0.00000 0.00000 2.09183 A79 1.97587 0.00000 0.00001 -0.00001 -0.00000 1.97586 A80 2.10404 0.00000 0.00002 -0.00002 0.00000 2.10404 A81 2.20311 -0.00000 -0.00003 0.00003 0.00000 2.20311 D1 -1.82401 0.00000 0.00168 0.00010 0.00178 -1.82223 D2 2.53448 0.00000 0.00167 0.00010 0.00176 2.53624 D3 0.27298 -0.00000 0.00162 0.00007 0.00169 0.27467 D4 -3.12889 -0.00002 0.00001 -0.00027 -0.00026 -3.12915 D5 -1.24149 -0.00001 0.00002 -0.00020 -0.00019 -1.24168 D6 1.01683 -0.00001 0.00004 -0.00018 -0.00015 1.01668 D7 2.72574 0.00000 -0.00004 0.00014 0.00011 2.72584 D8 0.80890 0.00002 -0.00010 0.00015 0.00005 0.80895 D9 -1.35489 0.00001 -0.00004 0.00012 0.00008 -1.35481 D10 -2.67376 -0.00005 -0.00099 0.00001 -0.00098 -2.67474 D11 -0.85303 -0.00003 -0.00098 -0.00005 -0.00104 -0.85406 D12 1.44719 -0.00002 -0.00095 -0.00003 -0.00098 1.44621 D13 -1.97711 0.00002 0.00196 0.00044 0.00240 -1.97471 D14 2.46182 -0.00002 0.00202 0.00036 0.00237 2.46419 D15 0.14028 -0.00000 0.00188 0.00046 0.00234 0.14261 D16 0.86669 -0.00001 -0.00031 -0.00015 -0.00046 0.86623 D17 2.66730 -0.00001 -0.00019 -0.00016 -0.00035 2.66695 D18 -1.34424 -0.00003 -0.00017 -0.00022 -0.00039 -1.34463 D19 -1.33731 -0.00000 0.00017 -0.00007 0.00010 -1.33720 D20 3.09718 -0.00000 0.00017 -0.00015 0.00002 3.09720 D21 0.90334 0.00001 0.00017 -0.00006 0.00011 0.90346 D22 0.84406 0.00001 -0.00028 0.00027 -0.00001 0.84404 D23 2.72272 0.00001 -0.00029 0.00029 0.00000 2.72272 D24 -1.26802 0.00000 -0.00036 0.00028 -0.00008 -1.26810 D25 -1.80497 0.00000 -0.00087 -0.00010 -0.00098 -1.80594 D26 2.60097 -0.00000 -0.00092 -0.00013 -0.00105 2.59992 D27 0.28421 -0.00001 -0.00082 -0.00017 -0.00099 0.28322 D28 1.35881 -0.00002 -0.00068 -0.00006 -0.00074 1.35807 D29 -0.77808 -0.00001 -0.00069 -0.00012 -0.00081 -0.77889 D30 -2.81677 -0.00001 -0.00070 -0.00010 -0.00080 -2.81756 D31 1.40901 0.00001 0.00026 0.00041 0.00068 1.40969 D32 -2.87530 0.00000 0.00019 0.00043 0.00062 -2.87468 D33 -0.74061 0.00001 0.00019 0.00048 0.00067 -0.73994 D34 -1.26929 0.00001 -0.00031 0.00031 -0.00000 -1.26930 D35 3.09761 0.00000 -0.00028 0.00027 -0.00001 3.09760 D36 0.94744 0.00001 -0.00031 0.00035 0.00003 0.94748 D37 -2.52085 -0.00001 0.00009 -0.00017 -0.00008 -2.52093 D38 -0.37613 -0.00001 0.00014 -0.00019 -0.00005 -0.37618 D39 1.68494 -0.00001 0.00008 -0.00015 -0.00007 1.68486 D40 2.06170 0.00003 -0.00020 0.00025 0.00005 2.06175 D41 -0.07445 0.00001 -0.00022 0.00026 0.00004 -0.07441 D42 -2.14540 0.00001 -0.00023 0.00023 -0.00000 -2.14540 D43 0.53403 0.00001 0.00060 0.00056 0.00116 0.53519 D44 -1.50722 0.00000 0.00054 0.00060 0.00114 -1.50608 D45 2.65016 0.00001 0.00058 0.00059 0.00116 2.65132 D46 -2.83578 0.00001 0.00015 0.00028 0.00043 -2.83535 D47 1.40615 0.00000 0.00009 0.00033 0.00041 1.40656 D48 -0.71965 0.00001 0.00013 0.00031 0.00044 -0.71922 D49 -0.20810 -0.00000 -0.00020 -0.00023 -0.00043 -0.20852 D50 2.95028 -0.00000 -0.00033 -0.00021 -0.00054 2.94974 D51 3.12591 -0.00000 0.00017 0.00001 0.00018 3.12609 D52 0.00110 0.00000 0.00004 0.00003 0.00007 0.00117 D53 -2.95909 -0.00000 0.00031 0.00022 0.00053 -2.95856 D54 0.20099 -0.00000 0.00034 0.00017 0.00051 0.20150 D55 0.00015 -0.00000 -0.00005 -0.00000 -0.00005 0.00009 D56 -3.12296 -0.00000 -0.00002 -0.00005 -0.00007 -3.12303 D57 -3.10006 0.00001 -0.00008 0.00013 0.00005 -3.10001 D58 0.02248 0.00001 0.00006 0.00010 0.00017 0.02265 D59 -0.17223 -0.00000 -0.00060 -0.00052 -0.00111 -0.17334 D60 2.95031 -0.00001 -0.00045 -0.00054 -0.00099 2.94932 D61 -0.04564 -0.00000 -0.00005 -0.00003 -0.00009 -0.04573 D62 3.10788 -0.00000 0.00010 -0.00007 0.00003 3.10791 D63 -2.97357 0.00001 0.00047 0.00059 0.00107 -2.97251 D64 0.17995 0.00001 0.00062 0.00056 0.00118 0.18113 D65 -3.14100 0.00000 -0.00050 -0.00003 -0.00053 -3.14152 D66 0.00006 0.00001 -0.00043 0.00000 -0.00043 -0.00037 D67 0.03456 -0.00000 0.00026 -0.00002 0.00024 0.03481 D68 -3.11963 -0.00000 0.00010 0.00002 0.00012 -3.11950 D69 0.00200 0.00000 -0.00001 0.00005 0.00004 0.00204 D70 -3.13370 0.00000 0.00014 0.00016 0.00030 -3.13340 D71 -0.00131 -0.00000 0.00004 -0.00003 0.00001 -0.00130 D72 3.12054 -0.00000 0.00001 0.00002 0.00003 3.12057 D73 0.81138 -0.00000 -0.00012 -0.00047 -0.00059 0.81080 D74 2.87715 -0.00000 -0.00011 -0.00048 -0.00059 2.87656 D75 -1.24580 0.00000 -0.00014 -0.00041 -0.00055 -1.24635 D76 2.94221 -0.00001 -0.00016 -0.00044 -0.00060 2.94161 D77 -1.27522 -0.00001 -0.00015 -0.00045 -0.00060 -1.27582 D78 0.88502 -0.00001 -0.00017 -0.00039 -0.00056 0.88445 D79 -1.21358 -0.00001 -0.00009 -0.00046 -0.00055 -1.21413 D80 0.85218 -0.00001 -0.00008 -0.00047 -0.00055 0.85163 D81 3.01241 -0.00001 -0.00010 -0.00041 -0.00051 3.01190 D82 2.78920 -0.00000 -0.00007 0.00006 -0.00001 2.78919 D83 0.67083 -0.00000 -0.00002 0.00005 0.00003 0.67086 D84 -1.31062 -0.00001 -0.00003 0.00002 -0.00002 -1.31064 D85 -1.41418 0.00001 0.00000 -0.00000 0.00000 -1.41418 D86 2.75063 0.00001 0.00006 -0.00002 0.00004 2.75068 D87 0.76918 0.00001 0.00004 -0.00005 -0.00000 0.76917 D88 0.70013 0.00000 -0.00001 -0.00000 -0.00001 0.70012 D89 -1.41824 0.00000 0.00005 -0.00002 0.00002 -1.41821 D90 2.88349 -0.00000 0.00003 -0.00005 -0.00002 2.88347 D91 -1.50094 -0.00000 0.00019 -0.00020 -0.00001 -1.50095 D92 0.48955 -0.00001 0.00019 -0.00022 -0.00002 0.48953 D93 2.57296 -0.00000 0.00018 -0.00021 -0.00004 2.57292 D94 2.68129 -0.00001 0.00019 -0.00017 0.00002 2.68131 D95 -1.61141 -0.00001 0.00019 -0.00018 0.00001 -1.61140 D96 0.47200 -0.00000 0.00017 -0.00018 -0.00001 0.47200 D97 0.53409 -0.00000 0.00023 -0.00022 0.00001 0.53410 D98 2.52457 -0.00001 0.00023 -0.00024 -0.00000 2.52457 D99 -1.67520 -0.00000 0.00022 -0.00023 -0.00002 -1.67522 D100 -0.78073 0.00000 -0.00003 0.00010 0.00007 -0.78066 D101 -2.82564 0.00001 -0.00003 0.00010 0.00007 -2.82556 D102 1.36705 -0.00000 0.00001 0.00004 0.00005 1.36710 D103 1.36044 -0.00000 -0.00010 0.00009 -0.00001 1.36042 D104 -0.68447 0.00000 -0.00010 0.00009 -0.00001 -0.68448 D105 -2.77496 -0.00000 -0.00006 0.00003 -0.00003 -2.77500 D106 -2.94675 -0.00000 -0.00004 0.00007 0.00003 -2.94672 D107 1.29153 0.00000 -0.00004 0.00008 0.00004 1.29157 D108 -0.79897 -0.00000 0.00000 0.00001 0.00002 -0.79895 D109 -0.00195 -0.00000 -0.00003 -0.00005 -0.00007 -0.00202 D110 3.13443 -0.00000 -0.00016 -0.00014 -0.00030 3.13412 D111 -3.12830 0.00000 -0.00014 -0.00003 -0.00017 -3.12847 D112 0.00807 -0.00000 -0.00027 -0.00013 -0.00040 0.00767 D113 -0.02678 -0.00000 0.00034 -0.00002 0.00032 -0.02646 D114 3.12124 -0.00000 0.00051 0.00010 0.00061 3.12184 D115 3.11538 -0.00001 0.00027 -0.00005 0.00022 3.11560 D116 -0.01980 -0.00000 0.00044 0.00007 0.00050 -0.01929 Item Value Threshold Converged? Maximum Force 0.000060 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.014384 0.010000 NO RMS Displacement 0.003045 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878057 0.000000 3 P 2.761474 5.252939 0.000000 4 O 1.594279 1.678336 4.090920 0.000000 5 O 1.628918 3.762962 1.658802 2.557896 0.000000 6 O 4.002623 1.601699 6.544099 2.512112 4.976467 7 O 1.582123 4.012468 3.257306 2.480534 2.558459 8 O 3.150456 1.587640 5.612305 2.558270 4.412736 9 O 3.293224 5.366166 1.586420 4.624476 2.554169 10 O 4.061839 6.196473 1.588133 5.100923 2.557239 11 O 8.518400 6.877350 10.390085 7.022381 8.796062 12 O 7.167474 5.584425 8.632294 5.770646 7.071388 13 O 4.934086 3.700486 6.984249 3.467057 5.379134 14 O 1.496715 3.131530 3.160341 2.585412 2.560830 15 O 3.588735 1.472726 5.349657 2.623049 3.902061 16 O 3.070674 5.903860 1.486597 4.518861 2.553264 17 O 8.964219 8.508865 11.261718 8.064243 10.069932 18 N 6.607681 5.713625 8.678534 5.307214 7.199078 19 N 5.505594 4.497478 8.030763 4.277668 6.597318 20 N 7.089074 6.474838 9.593033 6.179631 8.363826 21 N 8.296568 7.682366 10.347738 7.168793 9.003189 22 C 5.139709 2.639262 7.452979 3.573039 5.816959 23 C 6.255054 5.093737 8.190713 4.845477 6.631158 24 C 5.209325 3.315782 7.205408 3.662839 5.550505 25 C 7.229312 5.506277 9.243943 5.699844 7.621324 26 C 6.729346 4.790048 8.584155 5.200993 6.947548 27 C 6.357662 5.491844 8.669409 5.123196 7.233839 28 C 7.872325 7.309398 10.230976 6.899831 8.976112 29 C 7.470148 6.803457 9.724436 6.358674 8.377550 30 C 5.993792 5.194041 8.586640 4.989622 7.284959 31 C 7.817771 7.101252 9.755026 6.607020 8.349277 32 H 2.126908 4.856028 2.785267 3.325912 2.613905 33 H 2.683485 2.149357 4.939924 2.637303 3.954837 34 H 4.547769 6.812182 2.144147 5.563431 3.094727 35 H 2.862536 4.776194 2.138297 4.187090 2.622649 36 H 8.985178 7.392754 10.960078 7.497258 9.376033 37 H 7.129975 5.495906 8.429375 5.797553 6.903056 38 H 4.682961 3.499275 7.242433 3.351208 5.752626 39 H 5.518323 2.786310 7.676851 4.047745 6.077315 40 H 5.943473 3.484064 8.385756 4.381892 6.759616 41 H 6.573358 5.719089 8.196465 5.284106 6.705424 42 H 4.761517 3.097766 6.463895 3.344028 4.832701 43 H 7.350224 5.416480 9.591292 5.787464 7.955541 44 H 7.329293 5.063343 9.244539 5.781492 7.602720 45 H 5.600477 4.766834 8.275273 4.705717 7.029392 46 H 8.408170 7.723177 10.150064 7.205699 8.759768 6 7 8 9 10 6 O 0.000000 7 O 4.706286 0.000000 8 O 2.468530 4.172910 0.000000 9 O 6.854017 4.186020 5.450512 0.000000 10 O 7.458717 4.571378 6.815282 2.460428 0.000000 11 O 5.661802 8.709634 8.118613 11.222097 10.673112 12 O 4.907347 7.718817 7.080373 9.348858 8.684925 13 O 2.766757 5.145414 4.974605 7.809540 7.526376 14 O 4.475066 2.651082 2.745360 2.953007 4.587055 15 O 2.610583 4.961561 2.662200 5.293951 5.990736 16 O 7.016451 2.815938 6.090355 2.658912 2.628927 17 O 7.263144 8.137579 8.697254 12.201862 12.254018 18 N 4.506854 6.323145 6.688881 9.677087 9.270377 19 N 3.217533 5.222444 4.951900 8.785280 8.999511 20 N 5.295802 6.445468 6.481989 10.349071 10.718142 21 N 6.420306 7.680917 8.419803 11.438026 11.008050 22 C 1.451448 5.877450 3.742488 7.804356 8.142889 23 C 4.004659 6.281887 6.317608 9.119430 8.629784 24 C 2.465562 5.815117 4.722519 7.799947 7.666290 25 C 4.263757 7.481545 6.721141 10.010084 9.651876 26 C 3.830279 7.284323 6.156846 9.207354 8.887621 27 C 4.207466 5.958456 6.168897 9.585833 9.476831 28 C 6.056475 7.150325 7.557915 11.137178 11.218140 29 C 5.520608 6.863566 7.353039 10.706743 10.551338 30 C 4.022758 5.540385 5.243687 9.269352 9.712856 31 C 5.893648 7.367155 8.047542 10.853512 10.280329 32 H 5.659099 0.990129 4.981071 3.847431 4.099412 33 H 3.316264 3.779821 0.989206 4.646424 6.231398 34 H 7.959366 4.759142 7.478227 3.281349 0.972741 35 H 6.282889 3.887660 4.646759 0.983287 3.308748 36 H 6.065298 9.047981 8.526948 11.827295 11.320394 37 H 5.046077 7.852986 7.022524 9.036654 8.390402 38 H 2.261966 4.622093 4.079291 7.927514 8.199449 39 H 2.089856 6.482207 3.841380 7.843871 8.294979 40 H 2.015834 6.519124 4.301766 8.756868 9.140690 41 H 4.838759 6.553553 7.046753 9.236130 8.453159 42 H 2.808911 5.542759 4.652394 7.032159 6.789181 43 H 3.981475 7.594920 6.434821 10.268152 10.151944 44 H 4.082659 8.017643 6.327086 9.717034 9.570724 45 H 3.754534 5.258303 4.520489 8.800602 9.509905 46 H 6.583336 8.000125 8.798733 11.302134 10.520659 11 12 13 14 15 11 O 0.000000 12 O 2.698948 0.000000 13 O 3.606061 3.086162 0.000000 14 O 9.579895 8.193715 6.045622 0.000000 15 O 7.045430 5.274172 4.226840 3.756775 0.000000 16 O 10.801545 9.333447 7.332542 3.558244 6.314950 17 O 7.130547 8.821119 6.457499 9.814752 9.744076 18 N 3.207547 4.306855 2.333451 7.773093 6.473968 19 N 5.050830 5.693191 2.865645 6.351278 5.673982 20 N 6.779733 7.928764 5.200797 7.766831 7.798039 21 N 4.549544 6.327188 4.566161 9.443351 8.601686 22 C 4.553709 3.758115 2.431734 5.714802 2.973525 23 C 2.480772 2.885041 1.419166 7.421949 5.565366 24 C 3.650323 2.452471 1.444636 6.108056 3.426881 25 C 1.402097 2.379904 2.350630 8.235547 5.774178 26 C 2.446903 1.413569 2.394630 7.642017 4.705846 27 C 4.278751 5.359939 2.860489 7.384278 6.506268 28 C 6.282545 7.774029 5.296555 8.734463 8.530337 29 C 4.958497 6.464892 4.188997 8.492705 7.870656 30 C 6.264104 7.056041 4.223317 6.648281 6.518744 31 C 3.479401 5.108101 3.658891 9.034808 7.850421 32 H 9.512149 8.432121 5.982604 2.999808 5.668672 33 H 8.894881 7.725338 5.592032 1.899103 3.032396 34 H 10.818113 8.921120 7.744757 5.242481 6.697347 35 H 11.004249 9.244016 7.538181 2.146893 4.833611 36 H 0.970382 3.651721 4.058902 10.048200 7.709263 37 H 3.608058 0.969796 3.625837 8.069746 4.935635 38 H 5.051906 5.209861 2.283659 5.515902 4.664528 39 H 5.122825 3.986491 3.371558 5.904040 2.644447 40 H 4.262334 4.128953 2.789873 6.486478 3.986296 41 H 2.621280 2.716866 2.088114 7.849061 6.040476 42 H 4.417020 2.550509 2.060316 5.674791 2.857488 43 H 2.077233 3.316672 2.701122 8.229478 5.843517 44 H 2.892706 2.087108 3.310399 8.080380 4.846800 45 H 6.985726 7.506551 4.643123 6.033922 6.164569 46 H 3.250302 4.924536 4.099390 9.689868 8.321333 16 17 18 19 20 16 O 0.000000 17 O 10.778615 0.000000 18 N 8.707211 4.605606 0.000000 19 N 7.961190 4.078096 2.489568 0.000000 20 N 9.220822 2.306748 4.098150 2.383042 0.000000 21 N 10.118345 3.063439 2.255834 3.570180 3.771068 22 C 8.052806 7.556979 4.227007 3.631711 5.849428 23 C 8.456165 6.014620 1.450612 3.183419 5.242333 24 C 7.810261 7.587324 3.525699 3.820187 6.185780 25 C 9.661002 6.660312 2.518187 3.917954 5.901964 26 C 9.218004 7.940800 3.688587 4.643496 6.870928 27 C 8.571619 3.605686 1.374203 1.370960 2.739716 28 C 9.843162 1.217134 3.610476 2.862180 1.432065 29 C 9.470877 2.386981 2.218802 2.416994 2.427126 30 C 8.351123 3.470279 3.658692 1.381134 1.286918 31 C 9.676620 4.273702 1.396331 3.546521 4.501626 32 H 1.979664 8.846357 7.116977 6.143168 7.258803 33 H 5.396247 9.241723 7.322720 5.606666 7.034192 34 H 2.679737 12.238041 9.317881 9.199153 10.844588 35 H 2.987209 11.746541 9.403938 8.295799 9.795895 36 H 11.267370 6.503688 3.085018 4.959336 6.397338 37 H 9.267198 9.656411 5.156939 6.319816 8.623728 38 H 7.306372 5.081528 2.802852 1.014203 3.279934 39 H 8.439238 8.597081 5.255078 4.694806 6.849930 40 H 8.879522 6.949338 3.997526 3.288852 5.312970 41 H 8.471885 6.630756 2.070893 4.116579 6.077779 42 H 7.213622 8.456392 4.323207 4.621980 7.004060 43 H 9.961234 6.153800 2.650154 3.451792 5.280613 44 H 9.959024 8.503130 4.538370 5.218218 7.364265 45 H 8.060415 4.363328 4.542228 2.074358 2.059441 46 H 10.127248 5.194547 2.158398 4.539728 5.580609 21 22 23 24 25 21 N 0.000000 22 C 6.276402 0.000000 23 C 3.630724 3.411840 0.000000 24 C 5.753663 1.527810 2.346191 0.000000 25 C 4.364100 3.214372 1.543913 2.375313 0.000000 26 C 5.764179 2.563100 2.371203 1.547441 1.534684 27 C 2.262977 4.266945 2.551579 4.024307 3.415061 28 C 2.584290 6.364629 4.967215 6.412014 5.655526 29 C 1.383617 5.598956 3.634757 5.366012 4.400282 30 C 4.074541 4.672515 4.535538 5.106987 5.196881 31 C 1.304952 5.568573 2.527191 4.806054 3.335602 32 H 8.397361 6.801093 7.075446 6.659165 8.326137 33 H 9.022910 4.603545 6.969401 5.426316 7.500933 34 H 10.940859 8.623221 8.745904 8.026058 9.862322 35 H 11.152525 7.327144 8.895730 7.498831 9.733497 36 H 3.967554 5.058812 2.812226 4.308448 1.936320 37 H 7.242382 3.901014 3.711672 2.719448 3.232575 38 H 4.349727 2.825331 3.033170 3.088123 3.765245 39 H 7.319107 1.093464 4.317128 2.164411 3.902321 40 H 5.831192 1.092288 3.423143 2.183958 2.978310 41 H 3.959603 4.240812 1.096467 2.926516 2.167541 42 H 6.578136 2.155023 3.081849 1.095266 3.283851 43 H 4.272074 2.983193 2.155166 2.691982 1.100800 44 H 6.501715 2.651980 3.349015 2.214627 2.196268 45 H 5.157596 4.649506 5.215113 5.338631 5.809865 46 H 2.131876 6.107305 2.801486 5.140201 3.479587 26 27 28 29 30 26 C 0.000000 27 C 4.489681 0.000000 28 C 6.853064 2.469798 0.000000 29 C 5.665524 1.383389 1.466136 0.000000 30 C 5.953929 2.324199 2.374895 2.708504 0.000000 31 C 4.694038 2.193595 3.577576 2.136499 4.444128 32 H 8.105129 6.804425 7.916853 7.643545 6.428396 33 H 6.910218 6.806580 8.127236 7.959158 5.836222 34 H 9.198637 9.568484 11.251465 10.565119 9.914103 35 H 8.957406 9.201755 10.675393 10.328145 8.696800 36 H 3.262900 4.046404 5.763152 4.481990 6.051382 37 H 1.951956 6.134347 8.574017 7.306020 7.668000 38 H 4.158893 2.091318 3.866441 3.332371 2.100155 39 H 2.919744 5.349347 7.413443 6.668930 5.661069 40 H 2.755169 3.891423 5.800490 5.112881 4.231248 41 H 2.769241 3.353065 5.663653 4.256865 5.445231 42 H 2.189490 4.873023 7.272420 6.223886 5.880975 43 H 2.152467 3.125035 5.147276 4.071067 4.592146 44 H 1.099436 5.192304 7.428737 6.337777 6.432719 45 H 6.348020 3.283881 3.368316 3.797118 1.090158 46 H 4.790411 3.222212 4.606170 3.194152 5.508831 31 32 33 34 35 31 C 0.000000 32 H 8.087339 0.000000 33 H 8.661168 4.459040 0.000000 34 H 10.227423 4.182016 6.921529 0.000000 35 H 10.627550 3.709518 3.784864 4.111576 0.000000 36 H 3.060592 9.864188 9.321690 11.435166 11.576342 37 H 6.033035 8.532150 7.625750 8.690798 8.960612 38 H 4.073849 5.579751 4.748835 8.467073 7.433369 39 H 6.569775 7.368136 4.691239 8.863928 7.357879 40 H 5.252574 7.479111 5.232303 9.589956 8.233152 41 H 2.706279 7.244781 7.615565 8.479206 9.127768 42 H 5.574798 6.300698 5.218351 7.183025 6.815504 43 H 3.513089 8.500230 7.287311 10.413793 9.891732 44 H 5.515586 8.867810 7.145906 9.959604 9.410357 45 H 5.457012 6.159628 5.084868 9.790590 8.144634 46 H 1.082619 8.666589 9.400378 10.418286 11.153061 36 37 38 39 40 36 H 0.000000 37 H 4.569604 0.000000 38 H 5.151999 5.720557 0.000000 39 H 5.716009 3.885846 3.876434 0.000000 40 H 4.600450 4.436019 2.721765 1.783434 0.000000 41 H 3.050286 3.555633 3.960714 5.047022 4.400308 42 H 5.169747 2.485718 3.789792 2.434247 3.074484 43 H 2.224193 4.059082 3.404802 3.713449 2.391431 44 H 3.652075 2.306930 4.730070 2.670971 2.688249 45 H 6.859998 8.013408 2.361819 5.529722 4.281844 46 H 2.866796 5.869399 4.955058 7.037912 5.864695 41 42 43 44 45 41 H 0.000000 42 H 3.366127 0.000000 43 H 3.049740 3.751055 0.000000 44 H 3.829952 2.801207 2.429060 0.000000 45 H 6.152825 6.024061 5.166942 6.735978 0.000000 46 H 2.589730 5.818160 3.907459 5.639815 6.503146 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.991219 -0.787585 0.208713 2 15 0 1.321820 0.870308 1.866334 3 15 0 5.244135 -0.476798 -1.357658 4 8 0 1.616412 -0.026898 0.478872 5 8 0 3.770326 0.125685 -0.892333 6 8 0 -0.273670 0.750136 1.939871 7 8 0 2.524010 -2.084884 -0.567075 8 8 0 1.765333 -0.112860 3.031357 9 8 0 6.198241 -0.125200 -0.139960 10 8 0 5.744084 0.548926 -2.462243 11 8 0 -4.550644 2.974078 -1.029570 12 8 0 -2.090018 4.072466 -1.181837 13 8 0 -1.502791 1.117781 -0.511464 14 8 0 3.837249 -0.943994 1.433427 15 8 0 1.867169 2.235737 1.781943 16 8 0 5.063390 -1.893878 -1.768978 17 8 0 -5.357489 -4.042044 -0.045840 18 7 0 -3.420970 -0.023565 -1.191842 19 7 0 -2.467236 -1.273903 0.738182 20 7 0 -3.544195 -3.348896 1.200192 21 7 0 -5.046983 -1.495314 -1.719879 22 6 0 -1.090675 1.933381 1.742041 23 6 0 -2.756655 1.265588 -1.159547 24 6 0 -1.204125 2.300001 0.263216 25 6 0 -3.499613 2.346868 -0.345598 26 6 0 -2.345379 3.305264 -0.022367 27 6 0 -3.340189 -1.064137 -0.297908 28 6 0 -4.503062 -3.197048 0.147421 29 6 0 -4.338216 -1.963541 -0.627721 30 6 0 -2.634761 -2.464674 1.417543 31 6 0 -4.487012 -0.357974 -2.029377 32 1 0 3.275703 -2.431731 -1.110223 33 1 0 2.664309 -0.486091 2.855092 34 1 0 5.639128 0.185387 -3.358373 35 1 0 5.781300 -0.390068 0.710250 36 1 0 -5.326854 2.393459 -0.984624 37 1 0 -1.388752 4.711350 -0.980449 38 1 0 -1.644077 -0.696024 0.868844 39 1 0 -0.669092 2.769076 2.307325 40 1 0 -2.058257 1.659322 2.168384 41 1 0 -2.637762 1.611122 -2.193332 42 1 0 -0.244222 2.693180 -0.088354 43 1 0 -3.843777 1.888254 0.594075 44 1 0 -2.571443 3.942185 0.844805 45 1 0 -1.906569 -2.619593 2.213897 46 1 0 -4.766233 0.290249 -2.850296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1809341 0.0672626 0.0600627 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4131.8989782324 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2686.50696954 A.U. after 8 cycles Convg = 0.6855D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000054007 RMS 0.000007995 Step number 80 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.72D+00 RLast= 7.15D-03 DXMaxT set to 1.31D-01 Eigenvalues --- -0.17908 0.00257 0.00329 0.00342 0.00468 Eigenvalues --- 0.00518 0.00600 0.00708 0.00837 0.01091 Eigenvalues --- 0.01176 0.01324 0.01432 0.01545 0.01940 Eigenvalues --- 0.02191 0.02336 0.02388 0.02515 0.02810 Eigenvalues --- 0.02856 0.03023 0.03350 0.03669 0.03917 Eigenvalues --- 0.04376 0.04605 0.05000 0.05309 0.05477 Eigenvalues --- 0.05495 0.05602 0.05719 0.05927 0.06020 Eigenvalues --- 0.06198 0.06960 0.07565 0.07715 0.08034 Eigenvalues --- 0.08794 0.09887 0.11865 0.12306 0.12909 Eigenvalues --- 0.13376 0.14015 0.14650 0.14823 0.15151 Eigenvalues --- 0.15312 0.15727 0.15943 0.15955 0.16014 Eigenvalues --- 0.16079 0.16138 0.16166 0.16265 0.16827 Eigenvalues --- 0.17146 0.17226 0.17338 0.17635 0.18550 Eigenvalues --- 0.19851 0.20214 0.20596 0.21350 0.22110 Eigenvalues --- 0.22611 0.22872 0.23408 0.23893 0.24407 Eigenvalues --- 0.24858 0.24991 0.25118 0.25526 0.26062 Eigenvalues --- 0.27043 0.27761 0.28225 0.29374 0.30555 Eigenvalues --- 0.33929 0.34052 0.34102 0.34196 0.34294 Eigenvalues --- 0.34426 0.34725 0.37860 0.38015 0.39775 Eigenvalues --- 0.40209 0.40974 0.41489 0.41936 0.44198 Eigenvalues --- 0.44359 0.45606 0.46756 0.49825 0.51035 Eigenvalues --- 0.51109 0.51504 0.54397 0.54802 0.55561 Eigenvalues --- 0.56138 0.56969 0.58662 0.60158 0.61494 Eigenvalues --- 0.63746 0.65834 0.69146 0.76481 0.77083 Eigenvalues --- 0.78745 0.81007 0.84811 0.91679 0.94882 Eigenvalues --- 0.95484 0.97560 0.98979 1.00182 1.00426 Eigenvalues --- 1.02335 1.138841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.179080 Eigenvector: 1 R1 -0.02965 R2 0.10006 R3 -0.03761 R4 -0.05322 R5 0.08578 R6 -0.07012 R7 0.01595 R8 -0.00469 R9 -0.19962 R10 -0.00975 R11 -0.01279 R12 0.03257 R13 0.13218 R14 0.04764 R15 -0.03838 R16 -0.01757 R17 0.00745 R18 0.00861 R19 0.00324 R20 -0.01605 R21 0.00033 R22 0.01675 R23 0.02209 R24 0.00279 R25 0.03310 R26 0.00304 R27 0.00124 R28 -0.01184 R29 0.01487 R30 0.00792 R31 -0.02294 R32 0.00072 R33 0.00906 R34 0.00217 R35 0.01263 R36 -0.01066 R37 -0.00885 R38 -0.00629 R39 -0.00377 R40 -0.04441 R41 0.00639 R42 0.00796 R43 0.01159 R44 0.00362 R45 -0.00713 R46 0.00498 R47 -0.00605 R48 -0.00244 A1 -0.05868 A2 0.00961 A3 0.02048 A4 -0.02010 A5 -0.06901 A6 0.10196 A7 0.05118 A8 -0.01442 A9 -0.02747 A10 0.00935 A11 -0.03108 A12 0.02157 A13 0.03906 A14 -0.01157 A15 0.08032 A16 0.02014 A17 -0.09680 A18 -0.01845 A19 0.10344 A20 0.10241 A21 0.03614 A22 0.01563 A23 0.01940 A24 0.05038 A25 -0.01185 A26 0.00773 A27 0.01400 A28 0.00933 A29 -0.00908 A30 0.00056 A31 -0.00156 A32 -0.01272 A33 -0.04583 A34 0.04906 A35 0.01484 A36 0.00347 A37 -0.04688 A38 0.00798 A39 -0.01529 A40 0.00374 A41 0.04542 A42 0.00454 A43 0.04601 A44 -0.01322 A45 -0.01753 A46 -0.03576 A47 -0.00814 A48 0.02797 A49 -0.03458 A50 -0.00724 A51 0.01850 A52 0.07353 A53 -0.04714 A54 -0.00418 A55 0.00482 A56 -0.00323 A57 0.00710 A58 0.01134 A59 -0.00126 A60 -0.02008 A61 0.00129 A62 0.01678 A63 0.01047 A64 0.00325 A65 -0.01029 A66 -0.02177 A67 -0.03067 A68 0.00676 A69 0.02450 A70 -0.00106 A71 -0.00054 A72 0.00160 A73 -0.00592 A74 0.02216 A75 -0.01610 A76 -0.01095 A77 -0.00909 A78 0.02010 A79 -0.00275 A80 -0.00257 A81 0.00495 D1 -0.14750 D2 -0.10925 D3 -0.25930 D4 0.08165 D5 0.06228 D6 0.13032 D7 -0.16958 D8 -0.10226 D9 -0.06465 D10 0.27078 D11 0.29175 D12 0.28957 D13 0.16045 D14 0.16007 D15 0.14608 D16 0.04888 D17 0.10201 D18 0.08410 D19 -0.02162 D20 -0.05240 D21 -0.06740 D22 0.07465 D23 0.08025 D24 -0.00165 D25 -0.13310 D26 -0.17808 D27 -0.05051 D28 -0.05484 D29 -0.03352 D30 -0.03440 D31 -0.03570 D32 -0.02010 D33 -0.04346 D34 -0.00889 D35 -0.02238 D36 -0.01328 D37 0.07849 D38 0.05319 D39 0.06972 D40 0.00765 D41 -0.05688 D42 -0.05760 D43 0.05433 D44 0.06146 D45 0.05528 D46 -0.01235 D47 -0.00523 D48 -0.01141 D49 -0.00759 D50 -0.04840 D51 0.04819 D52 0.00738 D53 0.04238 D54 0.06241 D55 -0.01186 D56 0.00818 D57 -0.07031 D58 -0.02424 D59 -0.11178 D60 -0.06571 D61 0.02589 D62 0.02014 D63 0.08017 D64 0.07442 D65 -0.05989 D66 -0.04924 D67 0.01354 D68 0.01941 D69 -0.00585 D70 -0.03319 D71 0.01099 D72 -0.01050 D73 0.08973 D74 0.10409 D75 0.11551 D76 0.07046 D77 0.08482 D78 0.09624 D79 0.10991 D80 0.12427 D81 0.13569 D82 -0.02487 D83 -0.03079 D84 -0.01307 D85 0.00301 D86 -0.00291 D87 0.01481 D88 -0.01113 D89 -0.01705 D90 0.00067 D91 0.01432 D92 0.03572 D93 0.00743 D94 0.01868 D95 0.04009 D96 0.01179 D97 0.03000 D98 0.05141 D99 0.02311 D100 -0.01766 D101 -0.02691 D102 -0.00695 D103 -0.00647 D104 -0.01572 D105 0.00424 D106 -0.00985 D107 -0.01911 D108 0.00085 D109 -0.00126 D110 0.02306 D111 -0.03769 D112 -0.01336 D113 0.08955 D114 0.05975 D115 0.07834 D116 0.04853 DIIS coeff's: 1.86375 -0.67514 -0.62389 0.41523 -0.05498 DIIS coeff's: 0.07177 -0.02120 0.03404 -0.05032 0.02519 DIIS coeff's: 0.03696 -0.03931 0.01788 Cosine: 0.872 > 0.500 Length: 1.192 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00214964 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01275 0.00002 0.00000 0.00000 0.00001 3.01276 R2 3.07821 0.00000 0.00006 -0.00001 0.00004 3.07825 R3 2.98978 0.00000 -0.00004 0.00003 -0.00002 2.98976 R4 2.82838 0.00001 -0.00000 0.00001 0.00001 2.82839 R5 3.17160 -0.00003 -0.00002 -0.00002 -0.00003 3.17156 R6 3.02677 -0.00000 -0.00002 0.00001 -0.00001 3.02677 R7 3.00021 0.00001 -0.00000 0.00002 0.00001 3.00022 R8 2.78305 0.00001 0.00001 -0.00001 0.00001 2.78306 R9 3.13468 -0.00000 -0.00010 0.00001 -0.00009 3.13460 R10 2.99790 0.00002 0.00004 0.00001 0.00005 2.99795 R11 3.00114 -0.00000 0.00003 -0.00001 0.00002 3.00116 R12 2.80926 -0.00000 0.00001 -0.00000 0.00001 2.80927 R13 2.74284 -0.00002 -0.00005 -0.00003 -0.00008 2.74276 R14 1.87107 -0.00001 0.00002 -0.00002 0.00001 1.87108 R15 1.86933 -0.00000 0.00002 -0.00001 0.00001 1.86934 R16 1.85814 0.00001 -0.00004 0.00004 0.00000 1.85814 R17 1.83821 -0.00000 0.00000 -0.00001 -0.00000 1.83821 R18 2.64958 -0.00000 0.00004 -0.00001 0.00002 2.64960 R19 1.83376 -0.00000 -0.00001 -0.00001 -0.00001 1.83375 R20 2.67126 0.00001 -0.00002 0.00003 0.00001 2.67127 R21 1.83265 0.00000 0.00000 0.00000 0.00000 1.83265 R22 2.68183 0.00000 0.00006 -0.00000 0.00005 2.68189 R23 2.72997 0.00001 0.00001 0.00001 0.00002 2.72999 R24 2.30005 -0.00001 -0.00001 -0.00001 -0.00001 2.30004 R25 2.74126 0.00000 -0.00010 0.00001 -0.00009 2.74117 R26 2.59687 -0.00000 0.00005 -0.00002 0.00003 2.59689 R27 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R28 2.59074 0.00001 0.00003 0.00000 0.00003 2.59077 R29 2.60997 0.00001 0.00003 0.00002 0.00005 2.61002 R30 1.91657 0.00000 0.00003 -0.00000 0.00003 1.91659 R31 2.70621 0.00001 0.00003 0.00003 0.00005 2.70627 R32 2.43192 -0.00000 -0.00003 0.00001 -0.00002 2.43191 R33 2.61466 -0.00000 0.00004 -0.00000 0.00003 2.61469 R34 2.46600 -0.00000 -0.00001 0.00001 -0.00001 2.46599 R35 2.88714 0.00001 0.00009 -0.00002 0.00007 2.88721 R36 2.06635 0.00000 -0.00002 0.00002 -0.00000 2.06635 R37 2.06412 0.00000 0.00001 0.00000 0.00001 2.06414 R38 2.91757 0.00000 -0.00007 0.00002 -0.00005 2.91753 R39 2.07202 0.00000 0.00000 -0.00000 0.00000 2.07202 R40 2.92424 -0.00000 -0.00002 0.00002 -0.00000 2.92424 R41 2.06975 0.00000 -0.00001 0.00001 0.00000 2.06975 R42 2.90013 -0.00001 0.00002 -0.00001 0.00000 2.90014 R43 2.08021 0.00000 -0.00001 0.00000 -0.00000 2.08021 R44 2.07763 0.00000 0.00002 -0.00001 0.00001 2.07764 R45 2.61423 -0.00000 -0.00003 -0.00001 -0.00004 2.61419 R46 2.77060 0.00000 -0.00002 0.00001 -0.00001 2.77059 R47 2.06010 -0.00000 -0.00000 0.00001 0.00000 2.06010 R48 2.04585 0.00000 -0.00000 0.00000 -0.00000 2.04585 A1 1.83328 -0.00000 0.00000 0.00002 0.00003 1.83331 A2 1.79228 0.00000 0.00008 -0.00005 0.00002 1.79230 A3 1.98083 0.00001 -0.00008 0.00004 -0.00004 1.98079 A4 1.84370 -0.00001 -0.00001 -0.00004 -0.00005 1.84365 A5 1.91912 0.00001 0.00000 0.00002 0.00002 1.91914 A6 2.07427 -0.00001 0.00001 0.00001 0.00002 2.07429 A7 1.74436 -0.00002 -0.00000 -0.00004 -0.00004 1.74432 A8 1.79933 0.00002 0.00005 -0.00002 0.00003 1.79936 A9 1.96412 0.00000 0.00001 0.00001 0.00002 1.96415 A10 1.77023 0.00000 0.00000 0.00002 0.00002 1.77026 A11 2.02757 -0.00000 -0.00004 0.00002 -0.00001 2.02756 A12 2.10918 -0.00001 -0.00001 -0.00001 -0.00002 2.10916 A13 1.81165 0.00000 0.00003 -0.00000 0.00003 1.81168 A14 1.81339 -0.00000 -0.00003 -0.00001 -0.00004 1.81335 A15 1.89211 -0.00001 -0.00001 0.00002 0.00001 1.89212 A16 1.77358 -0.00000 0.00005 -0.00002 0.00003 1.77360 A17 2.09066 0.00001 -0.00001 -0.00001 -0.00002 2.09064 A18 2.05048 0.00000 -0.00002 0.00002 -0.00000 2.05048 A19 2.14900 0.00005 0.00011 0.00006 0.00018 2.14917 A20 1.99428 -0.00001 -0.00006 0.00001 -0.00004 1.99423 A21 2.08666 0.00000 0.00005 0.00004 0.00009 2.08675 A22 1.90926 -0.00001 0.00001 -0.00006 -0.00006 1.90920 A23 1.93560 -0.00000 0.00002 -0.00002 0.00000 1.93560 A24 1.92727 -0.00001 -0.00001 -0.00005 -0.00006 1.92721 A25 1.94486 -0.00000 0.00005 -0.00008 -0.00002 1.94484 A26 1.88532 -0.00000 -0.00000 0.00003 0.00002 1.88534 A27 1.89425 -0.00000 -0.00002 0.00001 -0.00001 1.89425 A28 1.92017 0.00000 -0.00003 0.00001 -0.00002 1.92016 A29 2.25433 0.00001 -0.00001 -0.00007 -0.00008 2.25424 A30 2.18440 -0.00001 -0.00004 0.00008 0.00004 2.18444 A31 1.82732 -0.00000 -0.00001 -0.00001 -0.00002 1.82730 A32 2.01133 -0.00000 -0.00007 0.00000 -0.00007 2.01126 A33 2.12585 0.00001 0.00000 -0.00006 -0.00006 2.12579 A34 2.12507 -0.00001 -0.00010 -0.00002 -0.00012 2.12495 A35 2.12289 -0.00000 0.00001 -0.00000 0.00001 2.12290 A36 1.83624 -0.00000 -0.00000 -0.00001 -0.00002 1.83622 A37 1.94911 0.00001 0.00011 0.00000 0.00011 1.94921 A38 1.91299 -0.00000 -0.00000 -0.00001 -0.00001 1.91299 A39 1.81407 0.00000 -0.00005 0.00007 0.00002 1.81410 A40 1.92370 -0.00001 0.00005 -0.00005 0.00000 1.92370 A41 1.95221 0.00000 -0.00009 0.00000 -0.00008 1.95213 A42 1.90869 -0.00000 -0.00003 -0.00001 -0.00005 1.90865 A43 1.89887 0.00001 -0.00005 -0.00001 -0.00005 1.89882 A44 1.83108 -0.00000 -0.00006 -0.00005 -0.00011 1.83097 A45 1.94720 -0.00000 0.00006 -0.00001 0.00005 1.94725 A46 1.99738 0.00000 0.00008 0.00004 0.00011 1.99749 A47 1.88465 -0.00001 -0.00001 0.00002 0.00000 1.88465 A48 1.90555 0.00000 -0.00001 0.00001 -0.00000 1.90555 A49 1.91562 0.00000 -0.00006 -0.00003 -0.00010 1.91552 A50 1.85478 -0.00001 0.00003 -0.00001 0.00002 1.85481 A51 1.87846 0.00000 0.00001 0.00004 0.00005 1.87851 A52 1.97065 0.00000 -0.00000 -0.00005 -0.00005 1.97060 A53 1.90897 -0.00001 -0.00001 0.00008 0.00007 1.90904 A54 1.93255 -0.00000 0.00004 -0.00003 0.00001 1.93257 A55 2.00076 -0.00000 -0.00006 0.00004 -0.00001 2.00075 A56 1.96835 -0.00000 0.00000 0.00000 0.00001 1.96836 A57 1.94811 0.00000 0.00002 0.00002 0.00004 1.94814 A58 1.75837 0.00000 0.00001 -0.00001 0.00000 1.75837 A59 1.88463 -0.00000 -0.00001 -0.00004 -0.00004 1.88458 A60 1.89181 0.00000 0.00003 -0.00002 0.00001 1.89182 A61 1.95059 -0.00000 0.00001 0.00000 0.00001 1.95060 A62 1.87763 -0.00001 -0.00001 -0.00001 -0.00001 1.87762 A63 1.94947 0.00000 0.00000 -0.00003 -0.00003 1.94944 A64 1.75978 0.00001 0.00001 0.00002 0.00003 1.75981 A65 1.96321 -0.00000 0.00001 -0.00000 0.00001 1.96322 A66 1.95331 0.00000 -0.00003 0.00002 -0.00001 1.95330 A67 2.27170 0.00000 -0.00005 -0.00002 -0.00007 2.27163 A68 1.87005 -0.00000 -0.00001 0.00001 0.00001 1.87006 A69 2.14132 -0.00000 0.00006 0.00000 0.00006 2.14138 A70 2.10965 0.00000 -0.00001 0.00000 -0.00001 2.10964 A71 2.18839 0.00000 0.00003 0.00000 0.00003 2.18842 A72 1.98514 -0.00000 -0.00002 -0.00000 -0.00002 1.98513 A73 1.91531 0.00000 0.00001 -0.00000 0.00000 1.91531 A74 2.27109 -0.00001 -0.00001 0.00000 -0.00000 2.27109 A75 2.09677 0.00001 -0.00000 -0.00000 -0.00000 2.09677 A76 2.20809 0.00000 0.00003 -0.00001 0.00002 2.20811 A77 1.98321 -0.00000 -0.00003 -0.00000 -0.00003 1.98318 A78 2.09183 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0.14294 D16 0.86623 -0.00001 -0.00054 -0.00035 -0.00088 0.86535 D17 2.66695 -0.00002 -0.00053 -0.00038 -0.00091 2.66604 D18 -1.34463 -0.00002 -0.00059 -0.00034 -0.00093 -1.34556 D19 -1.33720 -0.00000 0.00009 -0.00004 0.00005 -1.33715 D20 3.09720 0.00000 0.00003 -0.00001 0.00003 3.09723 D21 0.90346 0.00000 0.00008 -0.00003 0.00005 0.90350 D22 0.84404 0.00000 -0.00011 0.00027 0.00016 0.84420 D23 2.72272 0.00000 -0.00012 0.00025 0.00013 2.72285 D24 -1.26810 0.00001 -0.00011 0.00025 0.00013 -1.26797 D25 -1.80594 0.00000 -0.00052 -0.00030 -0.00082 -1.80676 D26 2.59992 0.00000 -0.00056 -0.00029 -0.00084 2.59908 D27 0.28322 -0.00001 -0.00057 -0.00027 -0.00084 0.28238 D28 1.35807 -0.00001 -0.00063 -0.00006 -0.00069 1.35737 D29 -0.77889 -0.00001 -0.00077 0.00001 -0.00076 -0.77965 D30 -2.81756 -0.00001 -0.00071 -0.00001 -0.00072 -2.81828 D31 1.40969 0.00000 0.00065 0.00013 0.00077 1.41046 D32 -2.87468 0.00000 0.00063 0.00014 0.00077 -2.87391 D33 -0.73994 0.00001 0.00068 0.00013 0.00081 -0.73913 D34 -1.26930 0.00001 0.00038 0.00029 0.00068 -1.26862 D35 3.09760 0.00000 0.00037 0.00027 0.00064 3.09824 D36 0.94748 0.00000 0.00041 0.00027 0.00068 0.94816 D37 -2.52093 -0.00001 -0.00040 -0.00024 -0.00064 -2.52157 D38 -0.37618 -0.00001 -0.00037 -0.00022 -0.00059 -0.37677 D39 1.68486 -0.00001 -0.00039 -0.00025 -0.00063 1.68423 D40 2.06175 0.00001 0.00037 0.00015 0.00052 2.06228 D41 -0.07441 0.00001 0.00039 0.00024 0.00063 -0.07379 D42 -2.14540 0.00001 0.00032 0.00026 0.00058 -2.14483 D43 0.53519 0.00000 0.00095 0.00026 0.00121 0.53640 D44 -1.50608 0.00000 0.00101 0.00031 0.00132 -1.50477 D45 2.65132 0.00000 0.00099 0.00026 0.00125 2.65257 D46 -2.83535 0.00001 0.00053 0.00028 0.00081 -2.83454 D47 1.40656 0.00000 0.00058 0.00033 0.00091 1.40747 D48 -0.71922 0.00000 0.00056 0.00028 0.00084 -0.71837 D49 -0.20852 -0.00000 -0.00027 0.00003 -0.00024 -0.20877 D50 2.94974 0.00000 -0.00033 0.00006 -0.00027 2.94947 D51 3.12609 -0.00000 0.00009 -0.00000 0.00009 3.12618 D52 0.00117 0.00000 0.00004 0.00003 0.00006 0.00124 D53 -2.95856 -0.00000 0.00030 -0.00004 0.00026 -2.95830 D54 0.20150 -0.00000 0.00027 -0.00004 0.00023 0.20173 D55 0.00009 -0.00000 -0.00004 -0.00003 -0.00007 0.00002 D56 -3.12303 -0.00000 -0.00007 -0.00003 -0.00010 -3.12313 D57 -3.10001 0.00001 0.00004 0.00024 0.00028 -3.09973 D58 0.02265 0.00001 0.00010 0.00020 0.00031 0.02295 D59 -0.17334 0.00000 -0.00082 -0.00016 -0.00098 -0.17432 D60 2.94932 -0.00000 -0.00076 -0.00019 -0.00095 2.94837 D61 -0.04573 -0.00000 0.00000 -0.00024 -0.00023 -0.04596 D62 3.10791 -0.00000 0.00006 -0.00013 -0.00007 3.10784 D63 -2.97251 0.00000 0.00086 0.00016 0.00102 -2.97149 D64 0.18113 0.00000 0.00091 0.00027 0.00118 0.18231 D65 -3.14152 0.00001 -0.00023 0.00009 -0.00013 3.14153 D66 -0.00037 0.00001 -0.00029 0.00021 -0.00008 -0.00045 D67 0.03481 -0.00000 0.00011 0.00002 0.00013 0.03494 D68 -3.11950 -0.00000 0.00005 -0.00009 -0.00004 -3.11955 D69 0.00204 -0.00000 -0.00000 0.00000 -0.00000 0.00203 D70 -3.13340 0.00000 0.00027 -0.00002 0.00025 -3.13314 D71 -0.00130 0.00000 0.00003 0.00002 0.00005 -0.00126 D72 3.12057 0.00000 0.00006 0.00002 0.00008 3.12065 D73 0.81080 0.00000 -0.00091 -0.00008 -0.00099 0.80981 D74 2.87656 -0.00000 -0.00092 -0.00014 -0.00106 2.87550 D75 -1.24635 -0.00000 -0.00087 -0.00015 -0.00103 -1.24738 D76 2.94161 -0.00000 -0.00080 -0.00012 -0.00092 2.94069 D77 -1.27582 -0.00001 -0.00081 -0.00018 -0.00099 -1.27681 D78 0.88445 -0.00001 -0.00077 -0.00019 -0.00096 0.88349 D79 -1.21413 -0.00001 -0.00086 -0.00017 -0.00103 -1.21517 D80 0.85163 -0.00001 -0.00087 -0.00023 -0.00111 0.85052 D81 3.01190 -0.00001 -0.00083 -0.00024 -0.00107 3.01083 D82 2.78919 -0.00000 0.00017 0.00014 0.00032 2.78951 D83 0.67086 0.00000 0.00019 0.00013 0.00032 0.67118 D84 -1.31064 -0.00000 0.00015 0.00017 0.00032 -1.31032 D85 -1.41418 0.00001 0.00012 0.00012 0.00024 -1.41394 D86 2.75068 0.00001 0.00014 0.00010 0.00024 2.75092 D87 0.76917 0.00000 0.00010 0.00015 0.00025 0.76942 D88 0.70012 0.00000 0.00014 0.00017 0.00032 0.70044 D89 -1.41821 0.00000 0.00016 0.00016 0.00032 -1.41790 D90 2.88347 0.00000 0.00012 0.00020 0.00032 2.88379 D91 -1.50095 -0.00000 -0.00027 -0.00014 -0.00041 -1.50135 D92 0.48953 -0.00001 -0.00026 -0.00014 -0.00040 0.48913 D93 2.57292 -0.00000 -0.00028 -0.00010 -0.00039 2.57253 D94 2.68131 -0.00001 -0.00020 -0.00007 -0.00027 2.68105 D95 -1.61140 -0.00001 -0.00020 -0.00006 -0.00026 -1.61166 D96 0.47200 -0.00000 -0.00022 -0.00003 -0.00025 0.47175 D97 0.53410 -0.00000 -0.00021 -0.00012 -0.00033 0.53377 D98 2.52457 -0.00001 -0.00021 -0.00012 -0.00033 2.52424 D99 -1.67522 -0.00000 -0.00023 -0.00008 -0.00032 -1.67553 D100 -0.78066 0.00000 0.00010 -0.00003 0.00007 -0.78059 D101 -2.82556 0.00000 0.00009 -0.00004 0.00004 -2.82552 D102 1.36710 -0.00000 0.00008 -0.00006 0.00002 1.36712 D103 1.36042 -0.00000 0.00004 0.00001 0.00006 1.36048 D104 -0.68448 0.00000 0.00003 0.00000 0.00003 -0.68445 D105 -2.77500 -0.00000 0.00002 -0.00002 0.00001 -2.77499 D106 -2.94672 -0.00000 0.00005 -0.00004 0.00001 -2.94671 D107 1.29157 0.00000 0.00004 -0.00005 -0.00001 1.29155 D108 -0.79895 -0.00000 0.00003 -0.00007 -0.00004 -0.79899 D109 -0.00202 -0.00000 -0.00002 -0.00002 -0.00004 -0.00206 D110 3.13412 -0.00000 -0.00026 -0.00001 -0.00027 3.13386 D111 -3.12847 0.00000 -0.00007 0.00001 -0.00006 -3.12853 D112 0.00767 0.00000 -0.00031 0.00002 -0.00029 0.00738 D113 -0.02646 -0.00001 0.00002 -0.00009 -0.00007 -0.02652 D114 3.12184 -0.00001 0.00032 -0.00011 0.00021 3.12206 D115 3.11560 -0.00001 0.00009 -0.00021 -0.00012 3.11547 D116 -0.01929 -0.00001 0.00038 -0.00022 0.00016 -0.01913 Item Value Threshold Converged? Maximum Force 0.000054 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.010091 0.010000 NO RMS Displacement 0.002150 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878181 0.000000 3 P 2.761416 5.252849 0.000000 4 O 1.594283 1.678318 4.090895 0.000000 5 O 1.628941 3.762914 1.658757 2.557945 0.000000 6 O 4.002617 1.601695 6.544013 2.512057 4.976449 7 O 1.582114 4.012652 3.257259 2.480552 2.558424 8 O 3.150635 1.587648 5.612159 2.558294 4.412659 9 O 3.293167 5.366052 1.586446 4.624400 2.554178 10 O 4.061791 6.196287 1.588146 5.100913 2.557172 11 O 8.516333 6.876821 10.387965 7.020676 8.794169 12 O 7.167480 5.584646 8.632448 5.770668 7.071556 13 O 4.931644 3.699051 6.981638 3.464869 5.376611 14 O 1.496719 3.131770 3.160253 2.585382 2.560871 15 O 3.588960 1.472730 5.349627 2.623056 3.902018 16 O 3.070633 5.903890 1.486600 4.518875 2.553239 17 O 8.959136 8.507557 11.255449 8.060741 10.064728 18 N 6.603388 5.712027 8.673592 5.303834 7.194611 19 N 5.503146 4.496494 8.028248 4.275692 6.595074 20 N 7.085631 6.473892 9.589109 6.177192 8.360522 21 N 8.291098 7.680695 10.341017 7.164821 8.997402 22 C 5.139566 2.639287 7.452784 3.572813 5.816799 23 C 6.252053 5.092471 8.187329 4.843009 6.628022 24 C 5.208804 3.315550 7.204786 3.662372 5.549932 25 C 7.227298 5.505652 9.241885 5.698114 7.619445 26 C 6.728873 4.790111 8.583828 5.200533 6.947257 27 C 6.353772 5.490502 8.665076 5.120175 7.229980 28 C 7.867757 7.308151 10.225549 6.896598 8.971527 29 C 7.465399 6.802010 9.718847 6.355186 8.372715 30 C 5.991342 5.193259 8.584030 4.987809 7.282729 31 C 7.812535 7.099501 9.748638 6.603109 8.343668 32 H 2.126862 4.856162 2.785184 3.325920 2.613822 33 H 2.683294 2.149368 4.939587 2.636956 3.954545 34 H 4.548017 6.812449 2.144143 5.563898 3.095025 35 H 2.862466 4.776181 2.138280 4.187005 2.622695 36 H 8.982704 7.392015 10.957531 7.495246 9.373781 37 H 7.130474 5.496187 8.430195 5.797905 6.903807 38 H 4.681004 3.498203 7.240562 3.349509 5.750929 39 H 5.518684 2.786631 7.677191 4.047918 6.077652 40 H 5.943217 3.484185 8.385447 4.381559 6.759345 41 H 6.570288 5.717658 8.192776 5.281688 6.702014 42 H 4.762163 3.098129 6.464288 3.344761 4.833163 43 H 7.347941 5.415778 9.589051 5.785444 7.953498 44 H 7.329467 5.063892 9.245103 5.781499 7.603245 45 H 5.599422 4.766456 8.274204 4.704965 7.028542 46 H 8.402683 7.721291 10.143162 7.201636 8.753734 6 7 8 9 10 6 O 0.000000 7 O 4.706303 0.000000 8 O 2.468555 4.173435 0.000000 9 O 6.853883 4.186003 5.450158 0.000000 10 O 7.458622 4.571315 6.815009 2.460484 0.000000 11 O 5.661375 8.706436 8.118159 11.220654 10.671200 12 O 4.907462 7.718233 7.080594 9.349375 8.685189 13 O 2.766311 5.142792 4.973484 7.807090 7.523851 14 O 4.475080 2.651093 2.745470 2.952895 4.586994 15 O 2.610572 4.961700 2.662192 5.294071 5.990503 16 O 7.016420 2.815917 6.090478 2.658921 2.628939 17 O 7.263172 8.130943 8.696214 12.196159 12.247936 18 N 4.506519 6.317802 6.687597 9.672714 9.265528 19 N 3.217235 5.219554 4.951100 8.782853 8.997214 20 N 5.295770 6.441133 6.481234 10.345354 10.714478 21 N 6.420145 7.673841 8.418456 11.432091 11.001377 22 C 1.451404 5.877107 3.742608 7.804300 8.142670 23 C 4.004297 6.278198 6.316611 9.116485 8.626465 24 C 2.465646 5.814352 4.722430 7.799497 7.665654 25 C 4.263313 7.478608 6.720633 10.008580 9.649992 26 C 3.830153 7.283167 6.156923 9.207454 8.887426 27 C 4.207248 5.953563 6.167820 9.581918 9.472694 28 C 6.056456 7.144399 7.556923 11.132227 11.212932 29 C 5.520471 6.857437 7.351878 10.701731 10.545921 30 C 4.022646 5.537464 5.243046 9.266776 9.710488 31 C 5.893379 7.360490 8.046123 10.847913 10.273937 32 H 5.659102 0.990132 4.981508 3.847387 4.099315 33 H 3.316108 3.779839 0.989211 4.646027 6.231003 34 H 7.959797 4.759343 7.478353 3.281204 0.972739 35 H 6.282784 3.887592 4.646452 0.983287 3.308798 36 H 6.064716 9.044302 8.526257 11.825411 11.318110 37 H 5.046067 7.852964 7.022752 9.037796 8.391365 38 H 2.261500 4.620023 4.078322 7.925583 8.197798 39 H 2.089812 6.482334 3.841658 7.844391 8.295256 40 H 2.015821 6.518587 4.302099 8.756761 9.140358 41 H 4.838377 6.549941 7.045613 9.232848 8.449413 42 H 2.809558 5.543349 4.652800 7.032557 6.789404 43 H 3.980788 7.591598 6.434213 10.266507 10.149941 44 H 4.082503 8.016974 6.327540 9.718140 9.571499 45 H 3.754406 5.257319 4.520179 8.799318 9.509014 46 H 6.583000 7.993193 8.797186 11.296115 10.513627 11 12 13 14 15 11 O 0.000000 12 O 2.698918 0.000000 13 O 3.606051 3.086442 0.000000 14 O 9.578430 8.194068 6.043464 0.000000 15 O 7.045493 5.274538 4.225305 3.757359 0.000000 16 O 10.798689 9.333259 7.329858 3.558145 6.315004 17 O 7.129890 8.820976 6.457559 9.810018 9.743069 18 N 3.207468 4.306808 2.333390 7.769377 6.472530 19 N 5.049507 5.692949 2.865870 6.348941 5.673163 20 N 6.778518 7.928556 5.200949 7.763485 7.797329 21 N 4.549579 6.327080 4.566097 9.438516 8.600253 22 C 4.553877 3.758070 2.431687 5.714898 2.973620 23 C 2.480748 2.885060 1.419194 7.419426 5.564175 24 C 3.650353 2.452488 1.444646 6.107781 3.426526 25 C 1.402108 2.379898 2.350535 8.234078 5.774047 26 C 2.446919 1.413575 2.394655 7.641980 4.706307 27 C 4.277959 5.359811 2.860618 7.380812 6.505146 28 C 6.281696 7.773858 5.296645 8.730229 8.529368 29 C 4.957874 6.464729 4.189040 8.488441 7.869465 30 C 6.262743 7.055835 4.223532 6.645812 6.518142 31 C 3.479891 5.108058 3.658754 9.030256 7.848854 32 H 9.508816 8.431541 5.979924 2.999762 5.668765 33 H 8.893953 7.725509 5.590268 1.898999 3.032736 34 H 10.816493 8.921890 7.742855 5.242539 6.697521 35 H 11.002947 9.244602 7.535828 2.146763 4.833966 36 H 0.970376 3.651758 4.059056 10.046291 7.709161 37 H 3.608202 0.969797 3.625771 8.070558 4.936057 38 H 5.050967 5.209906 2.283933 5.513927 4.663623 39 H 5.123598 3.986654 3.371455 5.904699 2.644971 40 H 4.262276 4.128453 2.790228 6.486529 3.986539 41 H 2.621346 2.716668 2.088177 7.846405 6.038857 42 H 4.416940 2.550454 2.060359 5.675494 2.857206 43 H 2.077267 3.316673 2.700811 8.227782 5.843549 44 H 2.892726 2.087099 3.310341 8.081084 4.848125 45 H 6.984176 7.506323 4.643377 6.032578 6.164261 46 H 3.251567 4.924525 4.099145 9.685111 8.319577 16 17 18 19 20 16 O 0.000000 17 O 10.771230 0.000000 18 N 8.701661 4.605620 0.000000 19 N 7.958413 4.078143 2.489554 0.000000 20 N 9.216291 2.306760 4.098139 2.383070 0.000000 21 N 10.110569 3.063469 2.255845 3.570221 3.771092 22 C 8.052553 7.557952 4.227559 3.631803 5.849982 23 C 8.452403 6.014553 1.450564 3.183264 5.242213 24 C 7.809557 7.587708 3.525837 3.820309 6.186072 25 C 9.658376 6.660031 2.518220 3.916806 5.901120 26 C 9.217274 7.940753 3.688627 4.642834 6.870507 27 C 8.566698 3.605670 1.374217 1.370975 2.739688 28 C 9.836821 1.217126 3.610477 2.862235 1.432094 29 C 9.464412 2.386989 2.218807 2.417031 2.427131 30 C 8.348198 3.470283 3.658677 1.381162 1.286909 31 C 9.669334 4.273717 1.396332 3.546521 4.501620 32 H 1.979612 8.839037 7.111334 6.140260 7.254194 33 H 5.396052 9.239065 7.320297 5.604950 7.032151 34 H 2.679624 12.231946 9.313327 9.197344 10.841194 35 H 2.987121 11.741109 9.399814 8.293363 9.792229 36 H 11.264018 6.503082 3.085381 4.957871 6.395935 37 H 9.267710 9.656200 5.156699 6.319470 8.623455 38 H 7.304412 5.081468 2.802820 1.014216 3.279874 39 H 8.439517 8.598303 5.255771 4.694892 6.850573 40 H 8.879105 6.951221 3.998852 3.289264 5.314099 41 H 8.467924 6.630777 2.070853 4.116827 6.077948 42 H 7.214107 8.456740 4.323109 4.622548 7.004654 43 H 9.958335 6.153542 2.650278 3.449951 5.279358 44 H 9.959062 8.503056 4.538452 5.217169 7.363555 45 H 8.059331 4.363336 4.542209 2.074367 2.059438 46 H 10.119418 5.194577 2.158377 4.539712 5.580604 21 22 23 24 25 21 N 0.000000 22 C 6.277316 0.000000 23 C 3.630682 3.412074 0.000000 24 C 5.753924 1.527845 2.346207 0.000000 25 C 4.364327 3.214559 1.543889 2.375344 0.000000 26 C 5.764358 2.563083 2.371188 1.547440 1.534687 27 C 2.262980 4.267502 2.551497 4.024544 3.414492 28 C 2.584299 6.365455 4.967125 6.412354 5.655051 29 C 1.383635 5.599738 3.634671 5.366288 4.399967 30 C 4.074561 4.672776 4.535412 5.107216 5.195814 31 C 1.304948 5.569360 2.527176 4.806231 3.336123 32 H 8.389629 6.800748 7.071584 6.658370 8.323115 33 H 9.020057 4.603590 6.967625 5.426018 7.499949 34 H 10.934186 8.623510 8.743029 8.025991 9.860803 35 H 11.146976 7.327185 8.892970 7.498488 9.732124 36 H 3.968133 5.058927 2.812567 4.308522 1.936339 37 H 7.242142 3.900676 3.711462 2.719148 3.232582 38 H 4.349690 2.825255 3.033126 3.088327 3.764356 39 H 7.320279 1.093464 4.317501 2.164443 3.903037 40 H 5.833101 1.092295 3.423777 2.183937 2.978390 41 H 3.959452 4.240790 1.096468 2.926268 2.167517 42 H 6.578060 2.155106 3.081675 1.095267 3.283795 43 H 4.272617 2.983440 2.155111 2.692013 1.100799 44 H 6.502050 2.651883 3.348997 2.214637 2.196267 45 H 5.157618 4.649437 5.214978 5.338799 5.808600 46 H 2.131879 6.108045 2.801486 5.140285 3.480539 26 27 28 29 30 26 C 0.000000 27 C 4.489438 0.000000 28 C 6.852887 2.469777 0.000000 29 C 5.665419 1.383370 1.466132 0.000000 30 C 5.953346 2.324183 2.374918 2.708510 0.000000 31 C 4.694328 2.193591 3.577568 2.136497 4.444117 32 H 8.103980 6.799323 7.910444 7.636971 6.425394 33 H 6.910180 6.804332 8.124766 7.956586 5.834535 34 H 9.198887 9.564673 11.246376 10.559849 9.912155 35 H 8.957591 9.197989 10.670640 10.323376 8.694187 36 H 3.262837 4.045686 5.762289 4.481521 6.049787 37 H 1.951958 6.134094 8.573771 7.305753 7.667719 38 H 4.158441 2.091312 3.866398 3.332332 2.100123 39 H 2.920197 5.350000 7.414452 6.669894 5.661331 40 H 2.754630 3.892684 5.802139 5.114534 4.231857 41 H 2.769046 3.353208 5.663720 4.256888 5.445476 42 H 2.189499 4.873315 7.272810 6.224084 5.881676 43 H 2.152475 3.124220 5.146684 4.070748 4.590446 44 H 1.099441 5.191923 7.428454 6.337637 6.431729 45 H 6.347264 3.283869 3.368344 3.797127 1.090160 46 H 4.790882 3.222201 4.606168 3.194154 5.508812 31 32 33 34 35 31 C 0.000000 32 H 8.080103 0.000000 33 H 8.658385 4.459012 0.000000 34 H 10.221109 4.182078 6.921389 0.000000 35 H 10.622339 3.709406 3.784517 4.111484 0.000000 36 H 3.061910 9.860348 9.320422 11.433161 11.574579 37 H 6.032810 8.532195 7.626128 8.692284 8.961784 38 H 4.073799 5.577727 4.747121 8.466007 7.431374 39 H 6.570801 7.368278 4.691723 8.864670 7.358529 40 H 5.254299 7.478573 5.232470 9.590097 8.233152 41 H 2.706031 7.240912 7.613640 8.475940 9.124721 42 H 5.574533 6.301236 5.218720 7.183890 6.816026 43 H 3.513968 8.496846 7.286202 10.412102 9.890202 44 H 5.516083 8.867217 7.146469 9.960742 9.411518 45 H 5.457001 6.158636 5.083778 9.790205 8.143217 46 H 1.082617 8.658969 9.397467 10.411258 11.147518 36 37 38 39 40 36 H 0.000000 37 H 4.569745 0.000000 38 H 5.150942 5.720453 0.000000 39 H 5.716695 3.885657 3.876288 0.000000 40 H 4.600396 4.435211 2.721907 1.783411 0.000000 41 H 3.050945 3.555136 3.961034 5.047019 4.400668 42 H 5.169752 2.485270 3.790536 2.434021 3.074468 43 H 2.224020 4.059124 3.403220 3.714413 2.391642 44 H 3.651808 2.307134 4.729243 2.671667 2.687185 45 H 6.858133 8.013113 2.361800 5.529562 4.281811 46 H 2.869336 5.869168 4.954988 7.038930 5.866374 41 42 43 44 45 41 H 0.000000 42 H 3.365573 0.000000 43 H 3.049725 3.751063 0.000000 44 H 3.829783 2.801344 2.429075 0.000000 45 H 6.153129 6.024921 5.164885 6.734667 0.000000 46 H 2.589270 5.817621 3.908849 5.640623 6.503123 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.989507 -0.786970 0.209612 2 15 0 1.321448 0.873664 1.866055 3 15 0 5.241886 -0.478610 -1.357910 4 8 0 1.615126 -0.025470 0.479670 5 8 0 3.768508 0.124896 -0.892707 6 8 0 -0.274021 0.753854 1.940562 7 8 0 2.521463 -2.084819 -0.564730 8 8 0 1.765424 -0.107961 3.032212 9 8 0 6.196592 -0.126143 -0.140900 10 8 0 5.741780 0.545815 -2.463743 11 8 0 -4.551255 2.970821 -1.032904 12 8 0 -2.091815 4.071791 -1.185155 13 8 0 -1.501793 1.118129 -0.511449 14 8 0 3.835994 -0.942508 1.434127 15 8 0 1.866960 2.238898 1.779530 16 8 0 5.060474 -1.896047 -1.767717 17 8 0 -5.352574 -4.044511 -0.043792 18 7 0 -3.418287 -0.025649 -1.192278 19 7 0 -2.466379 -1.272292 0.741018 20 7 0 -3.541892 -3.347830 1.204089 21 7 0 -5.042210 -1.499594 -1.720669 22 6 0 -1.091024 1.936780 1.741146 23 6 0 -2.755369 1.264184 -1.160547 24 6 0 -1.204486 2.301611 0.261844 25 6 0 -3.499817 2.345390 -0.347907 26 6 0 -2.346753 3.305336 -0.025091 27 6 0 -3.337957 -1.064879 -0.296722 28 6 0 -4.499373 -3.198336 0.149681 29 6 0 -4.334657 -1.965641 -0.626770 30 6 0 -2.633667 -2.462424 1.421612 31 6 0 -4.482797 -0.362187 -2.030909 32 1 0 3.272839 -2.432468 -1.107812 33 1 0 2.663909 -0.482217 2.855585 34 1 0 5.637035 0.181084 -3.359411 35 1 0 5.779874 -0.390129 0.709694 36 1 0 -5.327060 2.389735 -0.987145 37 1 0 -1.390919 4.711232 -0.984244 38 1 0 -1.643523 -0.693929 0.871557 39 1 0 -0.669539 2.773198 2.305431 40 1 0 -2.058651 1.663257 2.167752 41 1 0 -2.636147 1.609036 -2.194522 42 1 0 -0.244930 2.695392 -0.090005 43 1 0 -3.843841 1.887228 0.592036 44 1 0 -2.573869 3.942803 0.841411 45 1 0 -1.906523 -2.615541 2.219275 46 1 0 -4.761389 0.284676 -2.853111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1808368 0.0673129 0.0601031 507 basis functions, 1000 primitive gaussians, 507 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4132.2418653765 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2686.50696948 A.U. after 8 cycles Convg = 0.4388D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000031685 RMS 0.000006571 Step number 81 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.32D-01 RLast= 5.99D-03 DXMaxT set to 6.55D-02 Eigenvalues --- -0.22930 0.00220 0.00292 0.00339 0.00468 Eigenvalues --- 0.00500 0.00615 0.00709 0.00828 0.01032 Eigenvalues --- 0.01180 0.01323 0.01486 0.01540 0.01938 Eigenvalues --- 0.02190 0.02231 0.02352 0.02519 0.02813 Eigenvalues --- 0.02845 0.03019 0.03357 0.03656 0.03834 Eigenvalues --- 0.04372 0.04565 0.04945 0.05310 0.05461 Eigenvalues --- 0.05490 0.05580 0.05716 0.05923 0.06032 Eigenvalues --- 0.06221 0.06965 0.07551 0.07729 0.08044 Eigenvalues --- 0.08876 0.09888 0.11862 0.12251 0.12890 Eigenvalues --- 0.13375 0.14041 0.14564 0.14836 0.15130 Eigenvalues --- 0.15311 0.15699 0.15943 0.15957 0.16011 Eigenvalues --- 0.16083 0.16134 0.16176 0.16261 0.16734 Eigenvalues --- 0.17131 0.17194 0.17354 0.17597 0.18550 Eigenvalues --- 0.19848 0.20074 0.20602 0.21394 0.22109 Eigenvalues --- 0.22586 0.22795 0.23449 0.23886 0.24422 Eigenvalues --- 0.24861 0.25002 0.25109 0.25532 0.26085 Eigenvalues --- 0.27002 0.27736 0.28158 0.29089 0.30133 Eigenvalues --- 0.33932 0.34069 0.34160 0.34207 0.34296 Eigenvalues --- 0.34420 0.34723 0.37870 0.38017 0.39775 Eigenvalues --- 0.40277 0.41078 0.41715 0.41944 0.44152 Eigenvalues --- 0.44214 0.45592 0.46978 0.49820 0.51075 Eigenvalues --- 0.51114 0.51506 0.54135 0.54842 0.55250 Eigenvalues --- 0.56221 0.57098 0.58446 0.59827 0.61458 Eigenvalues --- 0.63662 0.65665 0.68984 0.76599 0.77108 Eigenvalues --- 0.78778 0.80817 0.85277 0.91713 0.94935 Eigenvalues --- 0.95481 0.97170 0.99056 1.00124 1.00265 Eigenvalues --- 1.02391 1.138291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.229295 Eigenvector: 1 R1 -0.02370 R2 0.12430 R3 -0.04431 R4 -0.05818 R5 0.05717 R6 -0.08035 R7 0.02954 R8 0.00019 R9 -0.22125 R10 0.00052 R11 -0.00687 R12 0.03581 R13 0.11766 R14 0.05575 R15 -0.03947 R16 -0.02365 R17 0.00862 R18 0.01470 R19 0.00236 R20 -0.01516 R21 0.00049 R22 0.02245 R23 0.03150 R24 -0.00120 R25 0.02826 R26 0.01122 R27 0.00100 R28 -0.00746 R29 0.02559 R30 0.01177 R31 -0.01329 R32 -0.00558 R33 0.01336 R34 0.00055 R35 0.01807 R36 -0.01318 R37 -0.00689 R38 -0.00979 R39 -0.00350 R40 -0.05466 R41 0.00794 R42 0.00903 R43 0.01473 R44 0.00497 R45 -0.00998 R46 0.00387 R47 -0.00668 R48 -0.00272 A1 -0.06327 A2 0.01555 A3 0.01611 A4 -0.02541 A5 -0.06717 A6 0.10730 A7 0.04309 A8 0.00366 A9 -0.02874 A10 0.01174 A11 -0.03597 A12 0.01680 A13 0.04634 A14 -0.02066 A15 0.08009 A16 0.02119 A17 -0.09803 A18 -0.01674 A19 0.14948 A20 0.08855 A21 0.05537 A22 0.00369 A23 0.01927 A24 0.03847 A25 -0.00811 A26 0.01112 A27 0.00983 A28 0.01145 A29 -0.00193 A30 -0.00503 A31 -0.00338 A32 -0.02040 A33 -0.03987 A34 0.04706 A35 0.01326 A36 0.00119 A37 -0.04413 A38 0.01288 A39 -0.01238 A40 0.00105 A41 0.03931 A42 0.00321 A43 0.04772 A44 -0.02090 A45 -0.01478 A46 -0.02647 A47 -0.01573 A48 0.02985 A49 -0.04447 A50 -0.00840 A51 0.02400 A52 0.08009 A53 -0.04771 A54 -0.00479 A55 0.00323 A56 -0.00490 A57 0.01104 A58 0.01695 A59 -0.00782 A60 -0.01995 A61 -0.00107 A62 0.01832 A63 0.00911 A64 0.00519 A65 -0.00994 A66 -0.02149 A67 -0.03184 A68 0.00517 A69 0.02719 A70 -0.00317 A71 0.00434 A72 -0.00116 A73 -0.00350 A74 0.01610 A75 -0.01247 A76 -0.00543 A77 -0.01571 A78 0.02118 A79 0.00052 A80 -0.00824 A81 0.00733 D1 -0.15768 D2 -0.11426 D3 -0.27272 D4 0.06724 D5 0.05068 D6 0.12290 D7 -0.16851 D8 -0.09661 D9 -0.06071 D10 0.25801 D11 0.28355 D12 0.28822 D13 0.17317 D14 0.15537 D15 0.14928 D16 0.02628 D17 0.07626 D18 0.05016 D19 -0.01581 D20 -0.04714 D21 -0.05869 D22 0.09310 D23 0.09144 D24 0.01194 D25 -0.13902 D26 -0.18946 D27 -0.06246 D28 -0.06051 D29 -0.04105 D30 -0.04417 D31 -0.02962 D32 -0.00902 D33 -0.03051 D34 0.00146 D35 -0.01400 D36 -0.00543 D37 0.06366 D38 0.04585 D39 0.06150 D40 0.01943 D41 -0.04664 D42 -0.04883 D43 0.05997 D44 0.06989 D45 0.06073 D46 -0.00859 D47 0.00132 D48 -0.00783 D49 -0.01116 D50 -0.04747 D51 0.04687 D52 0.01055 D53 0.04010 D54 0.06208 D55 -0.01447 D56 0.00752 D57 -0.05729 D58 -0.01635 D59 -0.11751 D60 -0.07658 D61 0.02120 D62 0.01729 D63 0.09321 D64 0.08930 D65 -0.05034 D66 -0.03689 D67 0.00764 D68 0.01152 D69 -0.00463 D70 -0.02937 D71 0.01187 D72 -0.01180 D73 0.08252 D74 0.09292 D75 0.10777 D76 0.06949 D77 0.07989 D78 0.09474 D79 0.10119 D80 0.11159 D81 0.12644 D82 -0.02220 D83 -0.02896 D84 -0.01154 D85 0.00784 D86 0.00108 D87 0.01850 D88 -0.00839 D89 -0.01515 D90 0.00227 D91 0.00358 D92 0.02684 D93 0.00015 D94 0.01706 D95 0.04032 D96 0.01364 D97 0.02481 D98 0.04807 D99 0.02139 D100 -0.01971 D101 -0.02779 D102 -0.00947 D103 -0.00776 D104 -0.01585 D105 0.00248 D106 -0.01590 D107 -0.02398 D108 -0.00566 D109 -0.00411 D110 0.01789 D111 -0.03642 D112 -0.01442 D113 0.08073 D114 0.05377 D115 0.06658 D116 0.03961 DIIS coeff's: 1.77613 -0.73486 -0.29649 0.28787 0.08643 DIIS coeff's: -0.07240 -0.07210 0.00013 0.02385 -0.00026 DIIS coeff's: -0.00320 0.02093 -0.03518 0.01917 Cosine: 0.831 > 0.500 Length: 1.300 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00144919 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01276 0.00000 0.00003 -0.00002 0.00001 3.01277 R2 3.07825 -0.00001 -0.00002 0.00001 -0.00001 3.07825 R3 2.98976 0.00001 0.00002 -0.00001 0.00002 2.98978 R4 2.82839 0.00000 0.00001 -0.00001 0.00000 2.82839 R5 3.17156 -0.00003 -0.00006 -0.00003 -0.00009 3.17147 R6 3.02677 0.00001 -0.00003 0.00001 -0.00003 3.02674 R7 3.00022 0.00001 0.00005 0.00000 0.00005 3.00027 R8 2.78306 -0.00000 0.00001 -0.00001 -0.00000 2.78306 R9 3.13460 0.00001 -0.00003 0.00000 -0.00003 3.13457 R10 2.99795 0.00001 0.00002 -0.00000 0.00002 2.99797 R11 3.00116 -0.00001 -0.00000 -0.00001 -0.00001 3.00115 R12 2.80927 -0.00000 -0.00001 0.00001 -0.00000 2.80927 R13 2.74276 -0.00001 -0.00007 -0.00001 -0.00008 2.74268 R14 1.87108 -0.00001 -0.00002 0.00001 -0.00001 1.87107 R15 1.86934 0.00000 -0.00002 0.00001 -0.00001 1.86933 R16 1.85814 0.00001 0.00002 -0.00001 0.00001 1.85815 R17 1.83821 -0.00000 -0.00001 0.00000 -0.00001 1.83820 R18 2.64960 -0.00001 -0.00001 -0.00001 -0.00002 2.64958 R19 1.83375 -0.00000 -0.00001 -0.00000 -0.00001 1.83374 R20 2.67127 0.00001 0.00003 0.00000 0.00003 2.67130 R21 1.83265 0.00000 0.00000 0.00000 0.00000 1.83265 R22 2.68189 -0.00000 0.00001 -0.00002 -0.00001 2.68188 R23 2.72999 0.00001 0.00002 -0.00001 0.00002 2.73000 R24 2.30004 -0.00000 -0.00001 0.00000 -0.00001 2.30003 R25 2.74117 0.00001 -0.00005 0.00001 -0.00004 2.74113 R26 2.59689 -0.00000 0.00000 -0.00000 -0.00000 2.59689 R27 2.63868 0.00000 -0.00000 0.00000 -0.00000 2.63868 R28 2.59077 -0.00000 0.00003 -0.00001 0.00002 2.59079 R29 2.61002 0.00001 0.00003 0.00000 0.00003 2.61005 R30 1.91659 0.00000 0.00001 -0.00000 0.00000 1.91659 R31 2.70627 0.00000 0.00004 -0.00001 0.00003 2.70630 R32 2.43191 -0.00000 -0.00001 -0.00000 -0.00001 2.43189 R33 2.61469 -0.00000 0.00001 0.00000 0.00001 2.61470 R34 2.46599 -0.00000 0.00000 -0.00000 -0.00000 2.46599 R35 2.88721 0.00000 0.00001 0.00000 0.00002 2.88723 R36 2.06635 0.00000 0.00001 0.00001 0.00001 2.06636 R37 2.06414 -0.00000 0.00001 -0.00001 0.00000 2.06414 R38 2.91753 0.00000 -0.00002 0.00002 -0.00000 2.91752 R39 2.07202 -0.00000 0.00000 -0.00000 0.00000 2.07202 R40 2.92424 0.00000 0.00002 -0.00000 0.00002 2.92425 R41 2.06975 -0.00000 0.00000 -0.00001 -0.00000 2.06975 R42 2.90014 -0.00001 -0.00003 0.00000 -0.00003 2.90011 R43 2.08021 -0.00000 -0.00000 0.00000 0.00000 2.08021 R44 2.07764 -0.00000 0.00000 0.00000 0.00001 2.07765 R45 2.61419 0.00000 -0.00002 0.00000 -0.00002 2.61417 R46 2.77059 0.00000 -0.00000 -0.00000 -0.00000 2.77058 R47 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R48 2.04585 0.00000 -0.00000 -0.00000 -0.00000 2.04585 A1 1.83331 -0.00000 -0.00001 0.00001 0.00000 1.83331 A2 1.79230 -0.00000 0.00002 -0.00004 -0.00002 1.79228 A3 1.98079 0.00001 -0.00003 -0.00001 -0.00003 1.98076 A4 1.84365 0.00000 -0.00004 0.00004 -0.00001 1.84364 A5 1.91914 0.00000 0.00006 -0.00000 0.00006 1.91920 A6 2.07429 -0.00001 -0.00000 0.00000 -0.00000 2.07429 A7 1.74432 -0.00001 -0.00004 0.00001 -0.00002 1.74430 A8 1.79936 0.00001 0.00005 -0.00001 0.00004 1.79941 A9 1.96415 0.00000 0.00003 0.00002 0.00005 1.96420 A10 1.77026 0.00000 -0.00002 0.00004 0.00002 1.77028 A11 2.02756 -0.00000 0.00003 -0.00005 -0.00002 2.02754 A12 2.10916 -0.00000 -0.00006 -0.00001 -0.00007 2.10909 A13 1.81168 -0.00000 0.00001 0.00001 0.00002 1.81170 A14 1.81335 0.00000 -0.00002 0.00001 -0.00001 1.81334 A15 1.89212 -0.00001 -0.00002 -0.00002 -0.00004 1.89208 A16 1.77360 0.00000 0.00002 -0.00001 0.00001 1.77362 A17 2.09064 0.00001 0.00001 0.00001 0.00002 2.09067 A18 2.05048 -0.00000 0.00000 -0.00001 -0.00001 2.05047 A19 2.14917 0.00003 0.00006 0.00005 0.00012 2.14929 A20 1.99423 0.00000 -0.00005 -0.00002 -0.00007 1.99416 A21 2.08675 -0.00001 0.00009 -0.00002 0.00006 2.08681 A22 1.90920 -0.00000 -0.00005 0.00001 -0.00004 1.90916 A23 1.93560 0.00000 -0.00006 0.00009 0.00003 1.93564 A24 1.92721 0.00000 -0.00005 0.00001 -0.00004 1.92717 A25 1.94484 -0.00000 -0.00002 -0.00000 -0.00002 1.94481 A26 1.88534 -0.00000 0.00001 0.00000 0.00001 1.88535 A27 1.89425 -0.00000 -0.00001 -0.00001 -0.00002 1.89422 A28 1.92016 -0.00000 -0.00000 -0.00002 -0.00002 1.92013 A29 2.25424 0.00001 -0.00005 -0.00002 -0.00007 2.25418 A30 2.18444 -0.00001 0.00004 0.00002 0.00006 2.18451 A31 1.82730 0.00000 -0.00000 0.00002 0.00001 1.82731 A32 2.01126 0.00000 -0.00003 0.00000 -0.00003 2.01123 A33 2.12579 0.00001 0.00000 -0.00002 -0.00002 2.12577 A34 2.12495 -0.00001 -0.00011 0.00001 -0.00011 2.12485 A35 2.12290 -0.00000 -0.00000 -0.00001 -0.00001 2.12289 A36 1.83622 -0.00000 -0.00001 0.00002 0.00001 1.83623 A37 1.94921 0.00000 0.00007 0.00002 0.00009 1.94930 A38 1.91299 -0.00000 -0.00002 0.00002 0.00000 1.91299 A39 1.81410 0.00000 0.00004 -0.00003 0.00001 1.81411 A40 1.92370 -0.00001 -0.00002 -0.00000 -0.00002 1.92368 A41 1.95213 0.00001 -0.00004 0.00001 -0.00003 1.95210 A42 1.90865 -0.00000 -0.00003 -0.00002 -0.00004 1.90860 A43 1.89882 0.00001 -0.00006 0.00002 -0.00005 1.89877 A44 1.83097 0.00000 -0.00007 0.00000 -0.00007 1.83090 A45 1.94725 -0.00000 0.00006 0.00001 0.00007 1.94732 A46 1.99749 -0.00001 0.00004 -0.00003 0.00002 1.99751 A47 1.88465 -0.00000 0.00000 -0.00001 -0.00000 1.88465 A48 1.90555 0.00000 0.00003 0.00001 0.00003 1.90558 A49 1.91552 0.00001 -0.00008 0.00004 -0.00004 1.91548 A50 1.85481 -0.00001 0.00002 0.00002 0.00003 1.85484 A51 1.87851 0.00000 0.00002 -0.00002 0.00000 1.87851 A52 1.97060 0.00000 -0.00001 -0.00000 -0.00002 1.97058 A53 1.90904 -0.00001 0.00006 -0.00003 0.00004 1.90907 A54 1.93257 0.00000 -0.00002 -0.00000 -0.00002 1.93255 A55 2.00075 0.00000 0.00002 -0.00001 0.00001 2.00076 A56 1.96836 -0.00000 0.00001 -0.00000 0.00001 1.96837 A57 1.94814 -0.00000 0.00002 0.00002 0.00003 1.94817 A58 1.75837 -0.00000 0.00003 -0.00002 0.00000 1.75837 A59 1.88458 -0.00000 -0.00008 0.00001 -0.00007 1.88451 A60 1.89182 0.00001 0.00000 0.00001 0.00001 1.89183 A61 1.95060 -0.00000 -0.00001 0.00001 -0.00000 1.95060 A62 1.87762 -0.00001 -0.00002 -0.00000 -0.00002 1.87760 A63 1.94944 0.00000 -0.00003 0.00001 -0.00003 1.94941 A64 1.75981 0.00001 0.00006 -0.00001 0.00004 1.75985 A65 1.96322 -0.00000 0.00003 -0.00002 0.00001 1.96323 A66 1.95330 0.00000 -0.00002 0.00002 0.00000 1.95330 A67 2.27163 0.00001 -0.00002 0.00001 -0.00001 2.27162 A68 1.87006 -0.00000 0.00000 -0.00001 -0.00000 1.87006 A69 2.14138 -0.00001 0.00001 -0.00000 0.00001 2.14139 A70 2.10964 0.00000 -0.00000 -0.00000 -0.00000 2.10963 A71 2.18842 -0.00000 0.00001 -0.00000 0.00001 2.18843 A72 1.98513 0.00000 -0.00001 0.00001 -0.00001 1.98512 A73 1.91531 0.00000 0.00000 -0.00001 -0.00000 1.91531 A74 2.27109 -0.00001 -0.00002 0.00001 -0.00001 2.27108 A75 2.09677 0.00001 0.00001 -0.00000 0.00001 2.09678 A76 2.20811 0.00000 0.00001 0.00000 0.00002 2.20813 A77 1.98318 -0.00000 -0.00002 0.00000 -0.00002 1.98316 A78 2.09183 -0.00000 0.00000 -0.00001 -0.00000 2.09183 A79 1.97588 -0.00000 0.00000 -0.00002 -0.00002 1.97587 A80 2.10401 0.00000 -0.00002 0.00002 0.00000 2.10401 A81 2.20313 -0.00000 0.00002 -0.00000 0.00001 2.20314 D1 -1.82188 -0.00000 -0.00017 0.00021 0.00003 -1.82185 D2 2.53662 -0.00000 -0.00013 0.00018 0.00005 2.53667 D3 0.27504 0.00000 -0.00012 0.00020 0.00009 0.27513 D4 -3.12927 -0.00000 -0.00022 -0.00002 -0.00024 -3.12951 D5 -1.24178 -0.00001 -0.00022 -0.00004 -0.00026 -1.24204 D6 1.01659 -0.00001 -0.00021 -0.00002 -0.00023 1.01636 D7 2.72591 0.00001 0.00023 0.00011 0.00034 2.72626 D8 0.80900 0.00001 0.00025 0.00010 0.00035 0.80935 D9 -1.35476 0.00001 0.00021 0.00007 0.00028 -1.35448 D10 -2.67465 -0.00003 0.00001 0.00001 0.00002 -2.67463 D11 -0.85395 -0.00002 -0.00001 0.00005 0.00004 -0.85391 D12 1.44633 -0.00002 -0.00002 0.00005 0.00003 1.44636 D13 -1.97437 0.00000 0.00015 0.00001 0.00016 -1.97421 D14 2.46450 -0.00001 0.00011 0.00000 0.00011 2.46461 D15 0.14294 -0.00000 0.00018 0.00002 0.00020 0.14315 D16 0.86535 -0.00000 -0.00023 -0.00032 -0.00055 0.86480 D17 2.66604 -0.00001 -0.00026 -0.00030 -0.00055 2.66549 D18 -1.34556 -0.00002 -0.00028 -0.00034 -0.00061 -1.34617 D19 -1.33715 -0.00000 -0.00007 -0.00007 -0.00014 -1.33729 D20 3.09723 -0.00000 -0.00009 -0.00007 -0.00016 3.09707 D21 0.90350 0.00000 -0.00007 -0.00006 -0.00012 0.90338 D22 0.84420 0.00000 0.00044 0.00021 0.00065 0.84485 D23 2.72285 0.00000 0.00042 0.00022 0.00064 2.72349 D24 -1.26797 0.00001 0.00045 0.00021 0.00066 -1.26730 D25 -1.80676 0.00000 -0.00025 -0.00009 -0.00033 -1.80710 D26 2.59908 0.00001 -0.00025 -0.00010 -0.00035 2.59872 D27 0.28238 -0.00000 -0.00029 -0.00011 -0.00039 0.28199 D28 1.35737 -0.00002 -0.00039 -0.00007 -0.00046 1.35692 D29 -0.77965 -0.00000 -0.00040 -0.00009 -0.00049 -0.78014 D30 -2.81828 -0.00000 -0.00038 -0.00007 -0.00045 -2.81873 D31 1.41046 0.00000 0.00037 -0.00003 0.00034 1.41081 D32 -2.87391 -0.00000 0.00042 -0.00007 0.00036 -2.87355 D33 -0.73913 0.00000 0.00045 -0.00004 0.00041 -0.73872 D34 -1.26862 0.00001 0.00052 0.00021 0.00073 -1.26789 D35 3.09824 0.00000 0.00047 0.00022 0.00069 3.09893 D36 0.94816 0.00000 0.00052 0.00020 0.00072 0.94887 D37 -2.52157 -0.00000 -0.00047 -0.00003 -0.00050 -2.52207 D38 -0.37677 -0.00001 -0.00049 -0.00005 -0.00055 -0.37732 D39 1.68423 -0.00000 -0.00047 -0.00004 -0.00051 1.68372 D40 2.06228 0.00002 0.00055 0.00005 0.00061 2.06288 D41 -0.07379 0.00001 0.00060 0.00002 0.00063 -0.07316 D42 -2.14483 0.00001 0.00060 0.00003 0.00063 -2.14420 D43 0.53640 0.00000 0.00060 -0.00002 0.00059 0.53699 D44 -1.50477 -0.00000 0.00071 -0.00001 0.00069 -1.50407 D45 2.65257 0.00000 0.00064 0.00000 0.00064 2.65321 D46 -2.83454 0.00001 0.00052 0.00012 0.00064 -2.83391 D47 1.40747 0.00000 0.00062 0.00012 0.00074 1.40822 D48 -0.71837 0.00001 0.00056 0.00014 0.00069 -0.71768 D49 -0.20877 -0.00000 -0.00007 0.00003 -0.00004 -0.20881 D50 2.94947 0.00000 -0.00005 0.00004 -0.00001 2.94946 D51 3.12618 -0.00000 -0.00000 -0.00009 -0.00009 3.12609 D52 0.00124 -0.00000 0.00002 -0.00008 -0.00006 0.00117 D53 -2.95830 -0.00000 0.00006 -0.00004 0.00002 -2.95828 D54 0.20173 -0.00000 0.00000 -0.00007 -0.00007 0.20166 D55 0.00002 0.00000 -0.00001 0.00007 0.00005 0.00007 D56 -3.12313 -0.00000 -0.00007 0.00003 -0.00004 -3.12317 D57 -3.09973 0.00000 0.00023 0.00001 0.00024 -3.09949 D58 0.02295 0.00000 0.00020 0.00000 0.00021 0.02316 D59 -0.17432 0.00000 -0.00050 -0.00003 -0.00053 -0.17485 D60 2.94837 0.00000 -0.00052 -0.00004 -0.00056 2.94781 D61 -0.04596 -0.00000 -0.00017 -0.00006 -0.00023 -0.04619 D62 3.10784 -0.00000 -0.00012 -0.00009 -0.00021 3.10763 D63 -2.97149 -0.00000 0.00054 -0.00001 0.00053 -2.97096 D64 0.18231 -0.00000 0.00059 -0.00004 0.00055 0.18286 D65 3.14153 0.00001 0.00012 0.00025 0.00036 -3.14129 D66 -0.00045 0.00001 0.00015 0.00016 0.00032 -0.00013 D67 0.03494 -0.00000 -0.00002 -0.00003 -0.00004 0.03489 D68 -3.11955 -0.00000 -0.00007 -0.00000 -0.00007 -3.11962 D69 0.00203 -0.00000 0.00001 -0.00003 -0.00002 0.00201 D70 -3.13314 -0.00000 0.00009 -0.00010 -0.00001 -3.13316 D71 -0.00126 -0.00000 0.00000 -0.00002 -0.00002 -0.00127 D72 3.12065 0.00000 0.00006 0.00002 0.00008 3.12073 D73 0.80981 0.00000 -0.00054 -0.00005 -0.00059 0.80922 D74 2.87550 0.00001 -0.00057 -0.00001 -0.00058 2.87492 D75 -1.24738 0.00000 -0.00056 -0.00004 -0.00059 -1.24797 D76 2.94069 -0.00000 -0.00053 -0.00002 -0.00054 2.94014 D77 -1.27681 -0.00000 -0.00056 0.00003 -0.00054 -1.27735 D78 0.88349 -0.00001 -0.00055 -0.00000 -0.00055 0.88295 D79 -1.21517 -0.00001 -0.00060 -0.00003 -0.00064 -1.21580 D80 0.85052 -0.00001 -0.00064 0.00001 -0.00063 0.84989 D81 3.01083 -0.00001 -0.00062 -0.00002 -0.00064 3.01019 D82 2.78951 -0.00000 0.00023 0.00004 0.00027 2.78978 D83 0.67118 0.00000 0.00019 0.00006 0.00025 0.67143 D84 -1.31032 -0.00000 0.00021 0.00006 0.00026 -1.31006 D85 -1.41394 0.00001 0.00014 0.00004 0.00018 -1.41376 D86 2.75092 0.00001 0.00010 0.00006 0.00016 2.75108 D87 0.76942 0.00001 0.00011 0.00006 0.00017 0.76959 D88 0.70044 0.00000 0.00019 0.00002 0.00021 0.70064 D89 -1.41790 0.00000 0.00015 0.00004 0.00019 -1.41771 D90 2.88379 -0.00000 0.00016 0.00004 0.00020 2.88399 D91 -1.50135 0.00000 -0.00045 0.00002 -0.00043 -1.50178 D92 0.48913 -0.00001 -0.00045 0.00001 -0.00043 0.48869 D93 2.57253 0.00000 -0.00042 0.00002 -0.00040 2.57213 D94 2.68105 -0.00001 -0.00036 -0.00004 -0.00040 2.68065 D95 -1.61166 -0.00002 -0.00036 -0.00004 -0.00040 -1.61206 D96 0.47175 -0.00001 -0.00033 -0.00004 -0.00037 0.47138 D97 0.53377 -0.00000 -0.00042 0.00000 -0.00042 0.53334 D98 2.52424 -0.00001 -0.00042 -0.00000 -0.00042 2.52382 D99 -1.67553 0.00000 -0.00039 0.00000 -0.00039 -1.67592 D100 -0.78059 0.00000 0.00010 -0.00000 0.00010 -0.78049 D101 -2.82552 0.00000 0.00009 -0.00000 0.00009 -2.82543 D102 1.36712 -0.00000 0.00004 0.00002 0.00005 1.36718 D103 1.36048 0.00000 0.00015 -0.00003 0.00012 1.36060 D104 -0.68445 0.00000 0.00014 -0.00003 0.00011 -0.68434 D105 -2.77499 -0.00000 0.00008 -0.00001 0.00007 -2.77492 D106 -2.94671 0.00000 0.00007 -0.00003 0.00004 -2.94667 D107 1.29155 0.00000 0.00006 -0.00003 0.00003 1.29158 D108 -0.79899 -0.00000 0.00001 -0.00001 -0.00000 -0.79900 D109 -0.00206 0.00000 -0.00002 0.00007 0.00006 -0.00201 D110 3.13386 0.00000 -0.00008 0.00013 0.00005 3.13390 D111 -3.12853 0.00000 0.00000 0.00008 0.00008 -3.12845 D112 0.00738 0.00000 -0.00007 0.00014 0.00007 0.00746 D113 -0.02652 -0.00001 -0.00016 -0.00023 -0.00039 -0.02691 D114 3.12206 -0.00001 -0.00007 -0.00030 -0.00038 3.12168 D115 3.11547 -0.00001 -0.00020 -0.00014 -0.00034 3.11514 D116 -0.01913 -0.00001 -0.00011 -0.00022 -0.00033 -0.01946 Item Value Threshold Converged? Maximum Force 0.000032 0.002500 YES RMS Force 0.000007 0.001667 YES Maximum Displacement 0.006861 0.010000 YES RMS Displacement 0.001449 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5943 -DE/DX = 0.0 ! ! R2 R(1,5) 1.6289 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5821 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4967 -DE/DX = 0.0 ! ! R5 R(2,4) 1.6783 -DE/DX = 0.0 ! ! R6 R(2,6) 1.6017 -DE/DX = 0.0 ! ! R7 R(2,8) 1.5876 -DE/DX = 0.0 ! ! R8 R(2,15) 1.4727 -DE/DX = 0.0 ! ! R9 R(3,5) 1.6588 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5864 -DE/DX = 0.0 ! ! R11 R(3,10) 1.5881 -DE/DX = 0.0 ! ! R12 R(3,16) 1.4866 -DE/DX = 0.0 ! ! R13 R(6,22) 1.4514 -DE/DX = 0.0 ! ! R14 R(7,32) 0.9901 -DE/DX = 0.0 ! ! R15 R(8,33) 0.9892 -DE/DX = 0.0 ! ! R16 R(9,35) 0.9833 -DE/DX = 0.0 ! ! R17 R(10,34) 0.9727 -DE/DX = 0.0 ! ! R18 R(11,25) 1.4021 -DE/DX = 0.0 ! ! R19 R(11,36) 0.9704 -DE/DX = 0.0 ! ! R20 R(12,26) 1.4136 -DE/DX = 0.0 ! ! R21 R(12,37) 0.9698 -DE/DX = 0.0 ! ! R22 R(13,23) 1.4192 -DE/DX = 0.0 ! ! R23 R(13,24) 1.4446 -DE/DX = 0.0 ! ! R24 R(17,28) 1.2171 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4506 -DE/DX = 0.0 ! ! R26 R(18,27) 1.3742 -DE/DX = 0.0 ! ! R27 R(18,31) 1.3963 -DE/DX = 0.0 ! ! R28 R(19,27) 1.371 -DE/DX = 0.0 ! ! R29 R(19,30) 1.3812 -DE/DX = 0.0 ! ! R30 R(19,38) 1.0142 -DE/DX = 0.0 ! ! R31 R(20,28) 1.4321 -DE/DX = 0.0 ! ! R32 R(20,30) 1.2869 -DE/DX = 0.0 ! ! R33 R(21,29) 1.3836 -DE/DX = 0.0 ! ! R34 R(21,31) 1.3049 -DE/DX = 0.0 ! ! R35 R(22,24) 1.5278 -DE/DX = 0.0 ! ! R36 R(22,39) 1.0935 -DE/DX = 0.0 ! ! R37 R(22,40) 1.0923 -DE/DX = 0.0 ! ! R38 R(23,25) 1.5439 -DE/DX = 0.0 ! ! R39 R(23,41) 1.0965 -DE/DX = 0.0 ! ! R40 R(24,26) 1.5474 -DE/DX = 0.0 ! ! R41 R(24,42) 1.0953 -DE/DX = 0.0 ! ! R42 R(25,26) 1.5347 -DE/DX = 0.0 ! ! R43 R(25,43) 1.1008 -DE/DX = 0.0 ! ! R44 R(26,44) 1.0994 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3834 -DE/DX = 0.0 ! ! R46 R(28,29) 1.4661 -DE/DX = 0.0 ! ! R47 R(30,45) 1.0902 -DE/DX = 0.0 ! ! R48 R(31,46) 1.0826 -DE/DX = 0.0 ! ! A1 A(4,1,5) 105.041 -DE/DX = 0.0 ! ! A2 A(4,1,7) 102.6914 -DE/DX = 0.0 ! ! A3 A(4,1,14) 113.491 -DE/DX = 0.0 ! ! A4 A(5,1,7) 105.6334 -DE/DX = 0.0 ! ! A5 A(5,1,14) 109.9588 -DE/DX = 0.0 ! ! A6 A(7,1,14) 118.848 -DE/DX = 0.0 ! ! A7 A(4,2,6) 99.9423 -DE/DX = 0.0 ! ! A8 A(4,2,8) 103.0959 -DE/DX = 0.0 ! ! A9 A(4,2,15) 112.5373 -DE/DX = 0.0 ! ! A10 A(6,2,8) 101.4282 -DE/DX = 0.0 ! ! A11 A(6,2,15) 116.1705 -DE/DX = 0.0 ! ! A12 A(8,2,15) 120.8459 -DE/DX = 0.0 ! ! A13 A(5,3,9) 103.8014 -DE/DX = 0.0 ! ! A14 A(5,3,10) 103.8973 -DE/DX = 0.0 ! ! A15 A(5,3,16) 108.4104 -DE/DX = 0.0 ! ! A16 A(9,3,10) 101.62 -DE/DX = 0.0 ! ! A17 A(9,3,16) 119.7851 -DE/DX = 0.0 ! ! A18 A(10,3,16) 117.4837 -DE/DX = 0.0 ! ! A19 A(1,4,2) 123.1385 -DE/DX = 0.0 ! ! A20 A(1,5,3) 114.2611 -DE/DX = 0.0 ! ! A21 A(2,6,22) 119.5617 -DE/DX = 0.0 ! ! A22 A(1,7,32) 109.3891 -DE/DX = 0.0 ! ! A23 A(2,8,33) 110.9018 -DE/DX = 0.0 ! ! A24 A(3,9,35) 110.4212 -DE/DX = 0.0 ! ! A25 A(3,10,34) 111.431 -DE/DX = 0.0 ! ! A26 A(25,11,36) 108.022 -DE/DX = 0.0 ! ! A27 A(26,12,37) 108.5322 -DE/DX = 0.0 ! ! A28 A(23,13,24) 110.0168 -DE/DX = 0.0 ! ! A29 A(23,18,27) 129.1586 -DE/DX = 0.0 ! ! A30 A(23,18,31) 125.1594 -DE/DX = 0.0 ! ! A31 A(27,18,31) 104.6965 -DE/DX = 0.0 ! ! A32 A(27,19,30) 115.2366 -DE/DX = 0.0 ! ! A33 A(27,19,38) 121.7988 -DE/DX = 0.0 ! ! A34 A(30,19,38) 121.7509 -DE/DX = 0.0 ! ! A35 A(28,20,30) 121.6332 -DE/DX = 0.0 ! ! A36 A(29,21,31) 105.2079 -DE/DX = 0.0 ! ! A37 A(6,22,24) 111.6817 -DE/DX = 0.0 ! ! A38 A(6,22,39) 109.606 -DE/DX = 0.0 ! ! A39 A(6,22,40) 103.9401 -DE/DX = 0.0 ! ! A40 A(24,22,39) 110.2201 -DE/DX = 0.0 ! ! A41 A(24,22,40) 111.8488 -DE/DX = 0.0 ! ! A42 A(39,22,40) 109.3574 -DE/DX = 0.0 ! ! A43 A(13,23,18) 108.7942 -DE/DX = 0.0 ! ! A44 A(13,23,25) 104.9069 -DE/DX = 0.0 ! ! A45 A(13,23,41) 111.5694 -DE/DX = 0.0 ! ! A46 A(18,23,25) 114.4478 -DE/DX = 0.0 ! ! A47 A(18,23,41) 107.9824 -DE/DX = 0.0 ! ! A48 A(25,23,41) 109.1797 -DE/DX = 0.0 ! ! A49 A(13,24,22) 109.7513 -DE/DX = 0.0 ! ! A50 A(13,24,26) 106.2725 -DE/DX = 0.0 ! ! A51 A(13,24,42) 107.6305 -DE/DX = 0.0 ! ! A52 A(22,24,26) 112.9072 -DE/DX = 0.0 ! ! A53 A(22,24,42) 109.3798 -DE/DX = 0.0 ! ! A54 A(26,24,42) 110.728 -DE/DX = 0.0 ! ! A55 A(11,25,23) 114.6345 -DE/DX = 0.0 ! ! A56 A(11,25,26) 112.7788 -DE/DX = 0.0 ! ! A57 A(11,25,43) 111.6203 -DE/DX = 0.0 ! ! A58 A(23,25,26) 100.7473 -DE/DX = 0.0 ! ! A59 A(23,25,43) 107.9787 -DE/DX = 0.0 ! ! A60 A(26,25,43) 108.3933 -DE/DX = 0.0 ! ! A61 A(12,26,24) 111.7613 -DE/DX = 0.0 ! ! A62 A(12,26,25) 107.5797 -DE/DX = 0.0 ! ! A63 A(12,26,44) 111.6948 -DE/DX = 0.0 ! ! A64 A(24,26,25) 100.8298 -DE/DX = 0.0 ! ! A65 A(24,26,44) 112.4844 -DE/DX = 0.0 ! ! A66 A(25,26,44) 111.9159 -DE/DX = 0.0 ! ! A67 A(18,27,19) 130.1547 -DE/DX = 0.0 ! ! A68 A(18,27,29) 107.1464 -DE/DX = 0.0 ! ! A69 A(19,27,29) 122.6919 -DE/DX = 0.0 ! ! A70 A(17,28,20) 120.8733 -DE/DX = 0.0 ! ! A71 A(17,28,29) 125.3874 -DE/DX = 0.0 ! ! A72 A(20,28,29) 113.7393 -DE/DX = 0.0 ! ! A73 A(21,29,27) 109.7392 -DE/DX = 0.0 ! ! A74 A(21,29,28) 130.1237 -DE/DX = 0.0 ! ! A75 A(27,29,28) 120.1361 -DE/DX = 0.0 ! ! A76 A(19,30,20) 126.5155 -DE/DX = 0.0 ! ! A77 A(19,30,45) 113.6278 -DE/DX = 0.0 ! ! A78 A(20,30,45) 119.8531 -DE/DX = 0.0 ! ! A79 A(18,31,21) 113.2098 -DE/DX = 0.0 ! ! A80 A(18,31,46) 120.5507 -DE/DX = 0.0 ! ! A81 A(21,31,46) 126.2299 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -104.3861 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 145.3378 -DE/DX = 0.0 ! ! D3 D(14,1,4,2) 15.7586 -DE/DX = 0.0 ! ! D4 D(4,1,5,3) -179.2941 -DE/DX = 0.0 ! ! D5 D(7,1,5,3) -71.1487 -DE/DX = 0.0 ! ! D6 D(14,1,5,3) 58.2462 -DE/DX = 0.0 ! ! D7 D(4,1,7,32) 156.1833 -DE/DX = 0.0 ! ! D8 D(5,1,7,32) 46.3522 -DE/DX = 0.0 ! ! D9 D(14,1,7,32) -77.6222 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -153.2464 -DE/DX = 0.0 ! ! D11 D(8,2,4,1) -48.9279 -DE/DX = 0.0 ! ! D12 D(15,2,4,1) 82.8684 -DE/DX = 0.0 ! ! D13 D(4,2,6,22) -113.1231 -DE/DX = 0.0 ! ! D14 D(8,2,6,22) 141.2053 -DE/DX = 0.0 ! ! D15 D(15,2,6,22) 8.1901 -DE/DX = 0.0 ! ! D16 D(4,2,8,33) 49.5807 -DE/DX = 0.0 ! ! D17 D(6,2,8,33) 152.7528 -DE/DX = 0.0 ! ! D18 D(15,2,8,33) -77.0948 -DE/DX = 0.0 ! ! D19 D(9,3,5,1) -76.6131 -DE/DX = 0.0 ! ! D20 D(10,3,5,1) 177.4581 -DE/DX = 0.0 ! ! D21 D(16,3,5,1) 51.767 -DE/DX = 0.0 ! ! D22 D(5,3,9,35) 48.3691 -DE/DX = 0.0 ! ! D23 D(10,3,9,35) 156.0077 -DE/DX = 0.0 ! ! D24 D(16,3,9,35) -72.6492 -DE/DX = 0.0 ! ! D25 D(5,3,10,34) -103.5198 -DE/DX = 0.0 ! ! D26 D(9,3,10,34) 148.9161 -DE/DX = 0.0 ! ! D27 D(16,3,10,34) 16.1793 -DE/DX = 0.0 ! ! D28 D(2,6,22,24) 77.7718 -DE/DX = 0.0 ! ! D29 D(2,6,22,39) -44.6707 -DE/DX = 0.0 ! ! D30 D(2,6,22,40) -161.4755 -DE/DX = 0.0 ! ! D31 D(36,11,25,23) 80.8136 -DE/DX = 0.0 ! ! D32 D(36,11,25,26) -164.663 -DE/DX = 0.0 ! ! D33 D(36,11,25,43) -42.3488 -DE/DX = 0.0 ! ! D34 D(37,12,26,24) -72.6865 -DE/DX = 0.0 ! ! D35 D(37,12,26,25) 177.5161 -DE/DX = 0.0 ! ! D36 D(37,12,26,44) 54.3254 -DE/DX = 0.0 ! ! D37 D(24,13,23,18) -144.4752 -DE/DX = 0.0 ! ! D38 D(24,13,23,25) -21.5876 -DE/DX = 0.0 ! ! D39 D(24,13,23,41) 96.4992 -DE/DX = 0.0 ! ! D40 D(23,13,24,22) 118.1597 -DE/DX = 0.0 ! ! D41 D(23,13,24,26) -4.2276 -DE/DX = 0.0 ! ! D42 D(23,13,24,42) -122.8895 -DE/DX = 0.0 ! ! D43 D(27,18,23,13) 30.7336 -DE/DX = 0.0 ! ! D44 D(27,18,23,25) -86.2168 -DE/DX = 0.0 ! ! D45 D(27,18,23,41) 151.9811 -DE/DX = 0.0 ! ! D46 D(31,18,23,13) -162.4073 -DE/DX = 0.0 ! ! D47 D(31,18,23,25) 80.6423 -DE/DX = 0.0 ! ! D48 D(31,18,23,41) -41.1598 -DE/DX = 0.0 ! ! D49 D(23,18,27,19) -11.9616 -DE/DX = 0.0 ! ! D50 D(23,18,27,29) 168.9924 -DE/DX = 0.0 ! ! D51 D(31,18,27,19) 179.1169 -DE/DX = 0.0 ! ! D52 D(31,18,27,29) 0.0709 -DE/DX = 0.0 ! ! D53 D(23,18,31,21) -169.4982 -DE/DX = 0.0 ! ! D54 D(23,18,31,46) 11.5584 -DE/DX = 0.0 ! ! D55 D(27,18,31,21) 0.0011 -DE/DX = 0.0 ! ! D56 D(27,18,31,46) -178.9423 -DE/DX = 0.0 ! ! D57 D(30,19,27,18) -177.6016 -DE/DX = 0.0 ! ! D58 D(30,19,27,29) 1.3152 -DE/DX = 0.0 ! ! D59 D(38,19,27,18) -9.9876 -DE/DX = 0.0 ! ! D60 D(38,19,27,29) 168.9292 -DE/DX = 0.0 ! ! D61 D(27,19,30,20) -2.6332 -DE/DX = 0.0 ! ! D62 D(27,19,30,45) 178.066 -DE/DX = 0.0 ! ! D63 D(38,19,30,20) -170.2538 -DE/DX = 0.0 ! ! D64 D(38,19,30,45) 10.4455 -DE/DX = 0.0 ! ! D65 D(30,20,28,17) -180.0037 -DE/DX = 0.0 ! ! D66 D(30,20,28,29) -0.0257 -DE/DX = 0.0 ! ! D67 D(28,20,30,19) 2.0018 -DE/DX = 0.0 ! ! D68 D(28,20,30,45) -178.7369 -DE/DX = 0.0 ! ! D69 D(31,21,29,27) 0.1164 -DE/DX = 0.0 ! ! D70 D(31,21,29,28) -179.5159 -DE/DX = 0.0 ! ! D71 D(29,21,31,18) -0.0719 -DE/DX = 0.0 ! ! D72 D(29,21,31,46) 178.8 -DE/DX = 0.0 ! ! D73 D(6,22,24,13) 46.3987 -DE/DX = 0.0 ! ! D74 D(6,22,24,26) 164.754 -DE/DX = 0.0 ! ! D75 D(6,22,24,42) -71.4696 -DE/DX = 0.0 ! ! D76 D(39,22,24,13) 168.4889 -DE/DX = 0.0 ! ! D77 D(39,22,24,26) -73.1558 -DE/DX = 0.0 ! ! D78 D(39,22,24,42) 50.6205 -DE/DX = 0.0 ! ! D79 D(40,22,24,13) -69.6239 -DE/DX = 0.0 ! ! D80 D(40,22,24,26) 48.7314 -DE/DX = 0.0 ! ! D81 D(40,22,24,42) 172.5078 -DE/DX = 0.0 ! ! D82 D(13,23,25,11) 159.8272 -DE/DX = 0.0 ! ! D83 D(13,23,25,26) 38.4557 -DE/DX = 0.0 ! ! D84 D(13,23,25,43) -75.0757 -DE/DX = 0.0 ! ! D85 D(18,23,25,11) -81.0126 -DE/DX = 0.0 ! ! D86 D(18,23,25,26) 157.6159 -DE/DX = 0.0 ! ! D87 D(18,23,25,43) 44.0844 -DE/DX = 0.0 ! ! D88 D(41,23,25,11) 40.132 -DE/DX = 0.0 ! ! D89 D(41,23,25,26) -81.2395 -DE/DX = 0.0 ! ! D90 D(41,23,25,43) 165.2291 -DE/DX = 0.0 ! ! D91 D(13,24,26,12) -86.0211 -DE/DX = 0.0 ! ! D92 D(13,24,26,25) 28.0249 -DE/DX = 0.0 ! ! D93 D(13,24,26,44) 147.3954 -DE/DX = 0.0 ! ! D94 D(22,24,26,12) 153.6126 -DE/DX = 0.0 ! ! D95 D(22,24,26,25) -92.3415 -DE/DX = 0.0 ! ! D96 D(22,24,26,44) 27.029 -DE/DX = 0.0 ! ! D97 D(42,24,26,12) 30.5825 -DE/DX = 0.0 ! ! D98 D(42,24,26,25) 144.6285 -DE/DX = 0.0 ! ! D99 D(42,24,26,44) -96.001 -DE/DX = 0.0 ! ! D100 D(11,25,26,12) -44.7247 -DE/DX = 0.0 ! ! D101 D(11,25,26,24) -161.8903 -DE/DX = 0.0 ! ! D102 D(11,25,26,44) 78.3304 -DE/DX = 0.0 ! ! D103 D(23,25,26,12) 77.9497 -DE/DX = 0.0 ! ! D104 D(23,25,26,24) -39.2159 -DE/DX = 0.0 ! ! D105 D(23,25,26,44) -158.9952 -DE/DX = 0.0 ! ! D106 D(43,25,26,12) -168.834 -DE/DX = 0.0 ! ! D107 D(43,25,26,24) 74.0004 -DE/DX = 0.0 ! ! D108 D(43,25,26,44) -45.7789 -DE/DX = 0.0 ! ! D109 D(18,27,29,21) -0.1182 -DE/DX = 0.0 ! ! D110 D(18,27,29,28) 179.5567 -DE/DX = 0.0 ! ! D111 D(19,27,29,21) -179.2518 -DE/DX = 0.0 ! ! D112 D(19,27,29,28) 0.423 -DE/DX = 0.0 ! ! D113 D(17,28,29,21) -1.5196 -DE/DX = 0.0 ! ! D114 D(17,28,29,27) 178.8806 -DE/DX = 0.0 ! ! D115 D(20,28,29,21) 178.5035 -DE/DX = 0.0 ! ! D116 D(20,28,29,27) -1.0963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878181 0.000000 3 P 2.761416 5.252849 0.000000 4 O 1.594283 1.678318 4.090895 0.000000 5 O 1.628941 3.762914 1.658757 2.557945 0.000000 6 O 4.002617 1.601695 6.544013 2.512057 4.976449 7 O 1.582114 4.012652 3.257259 2.480552 2.558424 8 O 3.150635 1.587648 5.612159 2.558294 4.412659 9 O 3.293167 5.366052 1.586446 4.624400 2.554178 10 O 4.061791 6.196287 1.588146 5.100913 2.557172 11 O 8.516333 6.876821 10.387965 7.020676 8.794169 12 O 7.167480 5.584646 8.632448 5.770668 7.071556 13 O 4.931644 3.699051 6.981638 3.464869 5.376611 14 O 1.496719 3.131770 3.160253 2.585382 2.560871 15 O 3.588960 1.472730 5.349627 2.623056 3.902018 16 O 3.070633 5.903890 1.486600 4.518875 2.553239 17 O 8.959136 8.507557 11.255449 8.060741 10.064728 18 N 6.603388 5.712027 8.673592 5.303834 7.194611 19 N 5.503146 4.496494 8.028248 4.275692 6.595074 20 N 7.085631 6.473892 9.589109 6.177192 8.360522 21 N 8.291098 7.680695 10.341017 7.164821 8.997402 22 C 5.139566 2.639287 7.452784 3.572813 5.816799 23 C 6.252053 5.092471 8.187329 4.843009 6.628022 24 C 5.208804 3.315550 7.204786 3.662372 5.549932 25 C 7.227298 5.505652 9.241885 5.698114 7.619445 26 C 6.728873 4.790111 8.583828 5.200533 6.947257 27 C 6.353772 5.490502 8.665076 5.120175 7.229980 28 C 7.867757 7.308151 10.225549 6.896598 8.971527 29 C 7.465399 6.802010 9.718847 6.355186 8.372715 30 C 5.991342 5.193259 8.584030 4.987809 7.282729 31 C 7.812535 7.099501 9.748638 6.603109 8.343668 32 H 2.126862 4.856162 2.785184 3.325920 2.613822 33 H 2.683294 2.149368 4.939587 2.636956 3.954545 34 H 4.548017 6.812449 2.144143 5.563898 3.095025 35 H 2.862466 4.776181 2.138280 4.187005 2.622695 36 H 8.982704 7.392015 10.957531 7.495246 9.373781 37 H 7.130474 5.496187 8.430195 5.797905 6.903807 38 H 4.681004 3.498203 7.240562 3.349509 5.750929 39 H 5.518684 2.786631 7.677191 4.047918 6.077652 40 H 5.943217 3.484185 8.385447 4.381559 6.759345 41 H 6.570288 5.717658 8.192776 5.281688 6.702014 42 H 4.762163 3.098129 6.464288 3.344761 4.833163 43 H 7.347941 5.415778 9.589051 5.785444 7.953498 44 H 7.329467 5.063892 9.245103 5.781499 7.603245 45 H 5.599422 4.766456 8.274204 4.704965 7.028542 46 H 8.402683 7.721291 10.143162 7.201636 8.753734 6 7 8 9 10 6 O 0.000000 7 O 4.706303 0.000000 8 O 2.468555 4.173435 0.000000 9 O 6.853883 4.186003 5.450158 0.000000 10 O 7.458622 4.571315 6.815009 2.460484 0.000000 11 O 5.661375 8.706436 8.118159 11.220654 10.671200 12 O 4.907462 7.718233 7.080594 9.349375 8.685189 13 O 2.766311 5.142792 4.973484 7.807090 7.523851 14 O 4.475080 2.651093 2.745470 2.952895 4.586994 15 O 2.610572 4.961700 2.662192 5.294071 5.990503 16 O 7.016420 2.815917 6.090478 2.658921 2.628939 17 O 7.263172 8.130943 8.696214 12.196159 12.247936 18 N 4.506519 6.317802 6.687597 9.672714 9.265528 19 N 3.217235 5.219554 4.951100 8.782853 8.997214 20 N 5.295770 6.441133 6.481234 10.345354 10.714478 21 N 6.420145 7.673841 8.418456 11.432091 11.001377 22 C 1.451404 5.877107 3.742608 7.804300 8.142670 23 C 4.004297 6.278198 6.316611 9.116485 8.626465 24 C 2.465646 5.814352 4.722430 7.799497 7.665654 25 C 4.263313 7.478608 6.720633 10.008580 9.649992 26 C 3.830153 7.283167 6.156923 9.207454 8.887426 27 C 4.207248 5.953563 6.167820 9.581918 9.472694 28 C 6.056456 7.144399 7.556923 11.132227 11.212932 29 C 5.520471 6.857437 7.351878 10.701731 10.545921 30 C 4.022646 5.537464 5.243046 9.266776 9.710488 31 C 5.893379 7.360490 8.046123 10.847913 10.273937 32 H 5.659102 0.990132 4.981508 3.847387 4.099315 33 H 3.316108 3.779839 0.989211 4.646027 6.231003 34 H 7.959797 4.759343 7.478353 3.281204 0.972739 35 H 6.282784 3.887592 4.646452 0.983287 3.308798 36 H 6.064716 9.044302 8.526257 11.825411 11.318110 37 H 5.046067 7.852964 7.022752 9.037796 8.391365 38 H 2.261500 4.620023 4.078322 7.925583 8.197798 39 H 2.089812 6.482334 3.841658 7.844391 8.295256 40 H 2.015821 6.518587 4.302099 8.756761 9.140358 41 H 4.838377 6.549941 7.045613 9.232848 8.449413 42 H 2.809558 5.543349 4.652800 7.032557 6.789404 43 H 3.980788 7.591598 6.434213 10.266507 10.149941 44 H 4.082503 8.016974 6.327540 9.718140 9.571499 45 H 3.754406 5.257319 4.520179 8.799318 9.509014 46 H 6.583000 7.993193 8.797186 11.296115 10.513627 11 12 13 14 15 11 O 0.000000 12 O 2.698918 0.000000 13 O 3.606051 3.086442 0.000000 14 O 9.578430 8.194068 6.043464 0.000000 15 O 7.045493 5.274538 4.225305 3.757359 0.000000 16 O 10.798689 9.333259 7.329858 3.558145 6.315004 17 O 7.129890 8.820976 6.457559 9.810018 9.743069 18 N 3.207468 4.306808 2.333390 7.769377 6.472530 19 N 5.049507 5.692949 2.865870 6.348941 5.673163 20 N 6.778518 7.928556 5.200949 7.763485 7.797329 21 N 4.549579 6.327080 4.566097 9.438516 8.600253 22 C 4.553877 3.758070 2.431687 5.714898 2.973620 23 C 2.480748 2.885060 1.419194 7.419426 5.564175 24 C 3.650353 2.452488 1.444646 6.107781 3.426526 25 C 1.402108 2.379898 2.350535 8.234078 5.774047 26 C 2.446919 1.413575 2.394655 7.641980 4.706307 27 C 4.277959 5.359811 2.860618 7.380812 6.505146 28 C 6.281696 7.773858 5.296645 8.730229 8.529368 29 C 4.957874 6.464729 4.189040 8.488441 7.869465 30 C 6.262743 7.055835 4.223532 6.645812 6.518142 31 C 3.479891 5.108058 3.658754 9.030256 7.848854 32 H 9.508816 8.431541 5.979924 2.999762 5.668765 33 H 8.893953 7.725509 5.590268 1.898999 3.032736 34 H 10.816493 8.921890 7.742855 5.242539 6.697521 35 H 11.002947 9.244602 7.535828 2.146763 4.833966 36 H 0.970376 3.651758 4.059056 10.046291 7.709161 37 H 3.608202 0.969797 3.625771 8.070558 4.936057 38 H 5.050967 5.209906 2.283933 5.513927 4.663623 39 H 5.123598 3.986654 3.371455 5.904699 2.644971 40 H 4.262276 4.128453 2.790228 6.486529 3.986539 41 H 2.621346 2.716668 2.088177 7.846405 6.038857 42 H 4.416940 2.550454 2.060359 5.675494 2.857206 43 H 2.077267 3.316673 2.700811 8.227782 5.843549 44 H 2.892726 2.087099 3.310341 8.081084 4.848125 45 H 6.984176 7.506323 4.643377 6.032578 6.164261 46 H 3.251567 4.924525 4.099145 9.685111 8.319577 16 17 18 19 20 16 O 0.000000 17 O 10.771230 0.000000 18 N 8.701661 4.605620 0.000000 19 N 7.958413 4.078143 2.489554 0.000000 20 N 9.216291 2.306760 4.098139 2.383070 0.000000 21 N 10.110569 3.063469 2.255845 3.570221 3.771092 22 C 8.052553 7.557952 4.227559 3.631803 5.849982 23 C 8.452403 6.014553 1.450564 3.183264 5.242213 24 C 7.809557 7.587708 3.525837 3.820309 6.186072 25 C 9.658376 6.660031 2.518220 3.916806 5.901120 26 C 9.217274 7.940753 3.688627 4.642834 6.870507 27 C 8.566698 3.605670 1.374217 1.370975 2.739688 28 C 9.836821 1.217126 3.610477 2.862235 1.432094 29 C 9.464412 2.386989 2.218807 2.417031 2.427131 30 C 8.348198 3.470283 3.658677 1.381162 1.286909 31 C 9.669334 4.273717 1.396332 3.546521 4.501620 32 H 1.979612 8.839037 7.111334 6.140260 7.254194 33 H 5.396052 9.239065 7.320297 5.604950 7.032151 34 H 2.679624 12.231946 9.313327 9.197344 10.841194 35 H 2.987121 11.741109 9.399814 8.293363 9.792229 36 H 11.264018 6.503082 3.085381 4.957871 6.395935 37 H 9.267710 9.656200 5.156699 6.319470 8.623455 38 H 7.304412 5.081468 2.802820 1.014216 3.279874 39 H 8.439517 8.598303 5.255771 4.694892 6.850573 40 H 8.879105 6.951221 3.998852 3.289264 5.314099 41 H 8.467924 6.630777 2.070853 4.116827 6.077948 42 H 7.214107 8.456740 4.323109 4.622548 7.004654 43 H 9.958335 6.153542 2.650278 3.449951 5.279358 44 H 9.959062 8.503056 4.538452 5.217169 7.363555 45 H 8.059331 4.363336 4.542209 2.074367 2.059438 46 H 10.119418 5.194577 2.158377 4.539712 5.580604 21 22 23 24 25 21 N 0.000000 22 C 6.277316 0.000000 23 C 3.630682 3.412074 0.000000 24 C 5.753924 1.527845 2.346207 0.000000 25 C 4.364327 3.214559 1.543889 2.375344 0.000000 26 C 5.764358 2.563083 2.371188 1.547440 1.534687 27 C 2.262980 4.267502 2.551497 4.024544 3.414492 28 C 2.584299 6.365455 4.967125 6.412354 5.655051 29 C 1.383635 5.599738 3.634671 5.366288 4.399967 30 C 4.074561 4.672776 4.535412 5.107216 5.195814 31 C 1.304948 5.569360 2.527176 4.806231 3.336123 32 H 8.389629 6.800748 7.071584 6.658370 8.323115 33 H 9.020057 4.603590 6.967625 5.426018 7.499949 34 H 10.934186 8.623510 8.743029 8.025991 9.860803 35 H 11.146976 7.327185 8.892970 7.498488 9.732124 36 H 3.968133 5.058927 2.812567 4.308522 1.936339 37 H 7.242142 3.900676 3.711462 2.719148 3.232582 38 H 4.349690 2.825255 3.033126 3.088327 3.764356 39 H 7.320279 1.093464 4.317501 2.164443 3.903037 40 H 5.833101 1.092295 3.423777 2.183937 2.978390 41 H 3.959452 4.240790 1.096468 2.926268 2.167517 42 H 6.578060 2.155106 3.081675 1.095267 3.283795 43 H 4.272617 2.983440 2.155111 2.692013 1.100799 44 H 6.502050 2.651883 3.348997 2.214637 2.196267 45 H 5.157618 4.649437 5.214978 5.338799 5.808600 46 H 2.131879 6.108045 2.801486 5.140285 3.480539 26 27 28 29 30 26 C 0.000000 27 C 4.489438 0.000000 28 C 6.852887 2.469777 0.000000 29 C 5.665419 1.383370 1.466132 0.000000 30 C 5.953346 2.324183 2.374918 2.708510 0.000000 31 C 4.694328 2.193591 3.577568 2.136497 4.444117 32 H 8.103980 6.799323 7.910444 7.636971 6.425394 33 H 6.910180 6.804332 8.124766 7.956586 5.834535 34 H 9.198887 9.564673 11.246376 10.559849 9.912155 35 H 8.957591 9.197989 10.670640 10.323376 8.694187 36 H 3.262837 4.045686 5.762289 4.481521 6.049787 37 H 1.951958 6.134094 8.573771 7.305753 7.667719 38 H 4.158441 2.091312 3.866398 3.332332 2.100123 39 H 2.920197 5.350000 7.414452 6.669894 5.661331 40 H 2.754630 3.892684 5.802139 5.114534 4.231857 41 H 2.769046 3.353208 5.663720 4.256888 5.445476 42 H 2.189499 4.873315 7.272810 6.224084 5.881676 43 H 2.152475 3.124220 5.146684 4.070748 4.590446 44 H 1.099441 5.191923 7.428454 6.337637 6.431729 45 H 6.347264 3.283869 3.368344 3.797127 1.090160 46 H 4.790882 3.222201 4.606168 3.194154 5.508812 31 32 33 34 35 31 C 0.000000 32 H 8.080103 0.000000 33 H 8.658385 4.459012 0.000000 34 H 10.221109 4.182078 6.921389 0.000000 35 H 10.622339 3.709406 3.784517 4.111484 0.000000 36 H 3.061910 9.860348 9.320422 11.433161 11.574579 37 H 6.032810 8.532195 7.626128 8.692284 8.961784 38 H 4.073799 5.577727 4.747121 8.466007 7.431374 39 H 6.570801 7.368278 4.691723 8.864670 7.358529 40 H 5.254299 7.478573 5.232470 9.590097 8.233152 41 H 2.706031 7.240912 7.613640 8.475940 9.124721 42 H 5.574533 6.301236 5.218720 7.183890 6.816026 43 H 3.513968 8.496846 7.286202 10.412102 9.890202 44 H 5.516083 8.867217 7.146469 9.960742 9.411518 45 H 5.457001 6.158636 5.083778 9.790205 8.143217 46 H 1.082617 8.658969 9.397467 10.411258 11.147518 36 37 38 39 40 36 H 0.000000 37 H 4.569745 0.000000 38 H 5.150942 5.720453 0.000000 39 H 5.716695 3.885657 3.876288 0.000000 40 H 4.600396 4.435211 2.721907 1.783411 0.000000 41 H 3.050945 3.555136 3.961034 5.047019 4.400668 42 H 5.169752 2.485270 3.790536 2.434021 3.074468 43 H 2.224020 4.059124 3.403220 3.714413 2.391642 44 H 3.651808 2.307134 4.729243 2.671667 2.687185 45 H 6.858133 8.013113 2.361800 5.529562 4.281811 46 H 2.869336 5.869168 4.954988 7.038930 5.866374 41 42 43 44 45 41 H 0.000000 42 H 3.365573 0.000000 43 H 3.049725 3.751063 0.000000 44 H 3.829783 2.801344 2.429075 0.000000 45 H 6.153129 6.024921 5.164885 6.734667 0.000000 46 H 2.589270 5.817621 3.908849 5.640623 6.503123 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.989507 -0.786970 0.209612 2 15 0 1.321448 0.873664 1.866055 3 15 0 5.241886 -0.478610 -1.357910 4 8 0 1.615126 -0.025470 0.479670 5 8 0 3.768508 0.124896 -0.892707 6 8 0 -0.274021 0.753854 1.940562 7 8 0 2.521463 -2.084819 -0.564730 8 8 0 1.765424 -0.107961 3.032212 9 8 0 6.196592 -0.126143 -0.140900 10 8 0 5.741780 0.545815 -2.463743 11 8 0 -4.551255 2.970821 -1.032904 12 8 0 -2.091815 4.071791 -1.185155 13 8 0 -1.501793 1.118129 -0.511449 14 8 0 3.835994 -0.942508 1.434127 15 8 0 1.866960 2.238898 1.779530 16 8 0 5.060474 -1.896047 -1.767717 17 8 0 -5.352574 -4.044511 -0.043792 18 7 0 -3.418287 -0.025649 -1.192278 19 7 0 -2.466379 -1.272292 0.741018 20 7 0 -3.541892 -3.347830 1.204089 21 7 0 -5.042210 -1.499594 -1.720669 22 6 0 -1.091024 1.936780 1.741146 23 6 0 -2.755369 1.264184 -1.160547 24 6 0 -1.204486 2.301611 0.261844 25 6 0 -3.499817 2.345390 -0.347907 26 6 0 -2.346753 3.305336 -0.025091 27 6 0 -3.337957 -1.064879 -0.296722 28 6 0 -4.499373 -3.198336 0.149681 29 6 0 -4.334657 -1.965641 -0.626770 30 6 0 -2.633667 -2.462424 1.421612 31 6 0 -4.482797 -0.362187 -2.030909 32 1 0 3.272839 -2.432468 -1.107812 33 1 0 2.663909 -0.482217 2.855585 34 1 0 5.637035 0.181084 -3.359411 35 1 0 5.779874 -0.390129 0.709694 36 1 0 -5.327060 2.389735 -0.987145 37 1 0 -1.390919 4.711232 -0.984244 38 1 0 -1.643523 -0.693929 0.871557 39 1 0 -0.669539 2.773198 2.305431 40 1 0 -2.058651 1.663257 2.167752 41 1 0 -2.636147 1.609036 -2.194522 42 1 0 -0.244930 2.695392 -0.090005 43 1 0 -3.843841 1.887228 0.592036 44 1 0 -2.573869 3.942803 0.841411 45 1 0 -1.906523 -2.615541 2.219275 46 1 0 -4.761389 0.284676 -2.853111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1808368 0.0673129 0.0601031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.31731 -77.30725 -77.29700 -19.24978 -19.24667 Alpha occ. eigenvalues -- -19.24562 -19.23759 -19.23246 -19.23072 -19.22270 Alpha occ. eigenvalues -- -19.20651 -19.18833 -19.18784 -19.18183 -19.17148 Alpha occ. eigenvalues -- -19.15805 -19.09076 -14.41980 -14.40555 -14.33028 Alpha occ. eigenvalues -- -14.31619 -10.31657 -10.29957 -10.28900 -10.28880 Alpha occ. eigenvalues -- -10.28453 -10.27962 -10.27566 -10.26684 -10.25919 Alpha occ. eigenvalues -- -10.20935 -6.76150 -6.75202 -6.74179 -4.92623 Alpha occ. eigenvalues -- -4.92519 -4.92312 -4.91674 -4.91547 -4.91369 Alpha occ. eigenvalues -- -4.90665 -4.90519 -4.90317 -1.17358 -1.15045 Alpha occ. eigenvalues -- -1.12719 -1.10929 -1.09281 -1.08804 -1.07883 Alpha occ. eigenvalues -- -1.07699 -1.06960 -1.05702 -1.04481 -1.03117 Alpha occ. eigenvalues -- -1.01805 -1.00870 -1.00648 -0.98814 -0.90908 Alpha occ. eigenvalues -- -0.88244 -0.83090 -0.80233 -0.77501 -0.74682 Alpha occ. eigenvalues -- -0.72215 -0.69490 -0.67273 -0.66207 -0.65292 Alpha occ. eigenvalues -- -0.64299 -0.63206 -0.62309 -0.61802 -0.59494 Alpha occ. eigenvalues -- -0.59385 -0.58254 -0.57946 -0.56993 -0.54871 Alpha occ. eigenvalues -- -0.54762 -0.54114 -0.53339 -0.52694 -0.52539 Alpha occ. eigenvalues -- -0.51427 -0.51026 -0.50165 -0.49820 -0.49208 Alpha occ. eigenvalues -- -0.48677 -0.48517 -0.47116 -0.46271 -0.45835 Alpha occ. eigenvalues -- -0.45214 -0.45006 -0.44691 -0.44493 -0.44453 Alpha occ. eigenvalues -- -0.43114 -0.42396 -0.41997 -0.40967 -0.40701 Alpha occ. eigenvalues -- -0.40585 -0.40353 -0.40028 -0.39734 -0.39202 Alpha occ. eigenvalues -- -0.39024 -0.38607 -0.37750 -0.37127 -0.36751 Alpha occ. eigenvalues -- -0.36347 -0.35609 -0.35501 -0.34497 -0.34281 Alpha occ. eigenvalues -- -0.33678 -0.32622 -0.31338 -0.30743 -0.28895 Alpha occ. eigenvalues -- -0.28174 -0.27345 -0.26472 -0.22317 -0.21802 Alpha virt. eigenvalues -- -0.02104 -0.02084 0.00302 0.00983 0.01741 Alpha virt. eigenvalues -- 0.02634 0.03109 0.03579 0.03995 0.04666 Alpha virt. eigenvalues -- 0.05547 0.05688 0.07041 0.07691 0.07975 Alpha virt. eigenvalues -- 0.08193 0.08598 0.09314 0.09889 0.10470 Alpha virt. eigenvalues -- 0.11111 0.11539 0.11768 0.12507 0.13192 Alpha virt. eigenvalues -- 0.13788 0.14634 0.14849 0.15854 0.15932 Alpha virt. eigenvalues -- 0.16567 0.17082 0.17603 0.19050 0.19526 Alpha virt. eigenvalues -- 0.20038 0.20487 0.21423 0.22359 0.22451 Alpha virt. eigenvalues -- 0.23764 0.24548 0.24793 0.25537 0.26237 Alpha virt. eigenvalues -- 0.27115 0.28368 0.28775 0.29225 0.30261 Alpha virt. eigenvalues -- 0.31865 0.32962 0.33760 0.34504 0.34893 Alpha virt. eigenvalues -- 0.36007 0.38022 0.38185 0.39754 0.40850 Alpha virt. eigenvalues -- 0.41939 0.42325 0.43573 0.46547 0.47224 Alpha virt. eigenvalues -- 0.47769 0.48942 0.50425 0.51158 0.52123 Alpha virt. eigenvalues -- 0.52779 0.53000 0.54411 0.54562 0.55480 Alpha virt. eigenvalues -- 0.55723 0.57134 0.57380 0.58197 0.59049 Alpha virt. eigenvalues -- 0.59219 0.60520 0.60926 0.61742 0.61901 Alpha virt. eigenvalues -- 0.63196 0.63694 0.64138 0.64813 0.65414 Alpha virt. eigenvalues -- 0.66484 0.69298 0.69812 0.70228 0.70386 Alpha virt. eigenvalues -- 0.71349 0.72524 0.72855 0.73370 0.73623 Alpha virt. eigenvalues -- 0.74968 0.75956 0.76904 0.76935 0.77436 Alpha virt. eigenvalues -- 0.78395 0.78551 0.80202 0.80664 0.81001 Alpha virt. eigenvalues -- 0.81680 0.82122 0.83098 0.83264 0.83981 Alpha virt. eigenvalues -- 0.84244 0.85110 0.85541 0.86027 0.86875 Alpha virt. eigenvalues -- 0.87436 0.87669 0.88271 0.89049 0.89484 Alpha virt. eigenvalues -- 0.90166 0.90633 0.91036 0.91780 0.92078 Alpha virt. eigenvalues -- 0.92498 0.94115 0.94297 0.94448 0.94714 Alpha virt. eigenvalues -- 0.94989 0.95567 0.96214 0.96535 0.96721 Alpha virt. eigenvalues -- 0.97126 0.98054 0.98486 0.98589 0.99683 Alpha virt. eigenvalues -- 0.99945 1.01207 1.01860 1.02263 1.02630 Alpha virt. eigenvalues -- 1.03447 1.04644 1.05226 1.06429 1.06887 Alpha virt. eigenvalues -- 1.07737 1.07865 1.08696 1.08998 1.10122 Alpha virt. eigenvalues -- 1.10869 1.12034 1.12894 1.13861 1.15831 Alpha virt. eigenvalues -- 1.16047 1.17138 1.18158 1.18750 1.19322 Alpha virt. eigenvalues -- 1.19667 1.21478 1.21869 1.23477 1.23869 Alpha virt. eigenvalues -- 1.25412 1.25604 1.27014 1.27980 1.29377 Alpha virt. eigenvalues -- 1.30527 1.31635 1.32916 1.34017 1.35441 Alpha virt. eigenvalues -- 1.36387 1.36522 1.37315 1.37818 1.38344 Alpha virt. eigenvalues -- 1.40658 1.40764 1.41445 1.42046 1.43847 Alpha virt. eigenvalues -- 1.45362 1.46266 1.46755 1.47847 1.48028 Alpha virt. eigenvalues -- 1.49505 1.50616 1.52499 1.53239 1.54177 Alpha virt. eigenvalues -- 1.55157 1.55729 1.56467 1.57981 1.60275 Alpha virt. eigenvalues -- 1.60706 1.62798 1.63367 1.64441 1.64805 Alpha virt. eigenvalues -- 1.65736 1.66358 1.67435 1.67680 1.68032 Alpha virt. eigenvalues -- 1.68662 1.68745 1.69783 1.70229 1.70864 Alpha virt. eigenvalues -- 1.72082 1.72367 1.72427 1.73513 1.74020 Alpha virt. eigenvalues -- 1.75085 1.75839 1.76626 1.77049 1.77743 Alpha virt. eigenvalues -- 1.78224 1.78260 1.78510 1.78848 1.79433 Alpha virt. eigenvalues -- 1.80149 1.80963 1.83119 1.83496 1.86160 Alpha virt. eigenvalues -- 1.87079 1.87222 1.87973 1.88891 1.89059 Alpha virt. eigenvalues -- 1.91408 1.91861 1.92615 1.93126 1.94647 Alpha virt. eigenvalues -- 1.96242 1.96883 1.97127 1.97657 1.99055 Alpha virt. eigenvalues -- 2.00150 2.00808 2.01432 2.02206 2.03370 Alpha virt. eigenvalues -- 2.05290 2.05959 2.06518 2.07274 2.08505 Alpha virt. eigenvalues -- 2.09096 2.09615 2.11140 2.11548 2.13470 Alpha virt. eigenvalues -- 2.14837 2.15321 2.16202 2.16453 2.18310 Alpha virt. eigenvalues -- 2.18870 2.19601 2.20902 2.21850 2.23731 Alpha virt. eigenvalues -- 2.25421 2.26195 2.27953 2.29588 2.29866 Alpha virt. eigenvalues -- 2.30870 2.31523 2.32021 2.33025 2.34268 Alpha virt. eigenvalues -- 2.35141 2.35884 2.37519 2.39310 2.41038 Alpha virt. eigenvalues -- 2.41533 2.42288 2.42499 2.44385 2.45146 Alpha virt. eigenvalues -- 2.47346 2.48762 2.51468 2.53294 2.54057 Alpha virt. eigenvalues -- 2.54380 2.55297 2.57129 2.58279 2.59426 Alpha virt. eigenvalues -- 2.59826 2.61775 2.63526 2.65463 2.66098 Alpha virt. eigenvalues -- 2.67682 2.68570 2.69344 2.70716 2.71352 Alpha virt. eigenvalues -- 2.71968 2.72882 2.74280 2.76100 2.76513 Alpha virt. eigenvalues -- 2.80248 2.80747 2.81372 2.83207 2.83967 Alpha virt. eigenvalues -- 2.87562 2.89791 2.92513 2.95885 2.96411 Alpha virt. eigenvalues -- 3.01081 3.03045 3.04685 3.18267 3.29310 Alpha virt. eigenvalues -- 3.40271 3.44447 3.46021 3.48456 3.61562 Alpha virt. eigenvalues -- 3.69956 3.71971 3.73295 3.78126 3.80426 Alpha virt. eigenvalues -- 3.85549 3.89383 3.92544 3.95690 3.96511 Alpha virt. eigenvalues -- 3.99925 4.02018 4.04163 4.09441 4.11425 Alpha virt. eigenvalues -- 4.17408 4.20764 4.26521 4.27153 4.30403 Alpha virt. eigenvalues -- 4.32834 4.41160 4.49810 4.58167 4.65692 Alpha virt. eigenvalues -- 4.66087 4.81792 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.243621 2 P 1.254426 3 P 1.194959 4 O -0.579273 5 O -0.580980 6 O -0.530160 7 O -0.617561 8 O -0.641296 9 O -0.620260 10 O -0.585659 11 O -0.608735 12 O -0.609345 13 O -0.531033 14 O -0.634959 15 O -0.534544 16 O -0.578843 17 O -0.476963 18 N -0.516750 19 N -0.697659 20 N -0.460414 21 N -0.469198 22 C -0.076524 23 C 0.275316 24 C 0.106845 25 C 0.110603 26 C 0.060612 27 C 0.562546 28 C 0.527495 29 C 0.130119 30 C 0.218797 31 C 0.177740 32 H 0.483286 33 H 0.480111 34 H 0.462668 35 H 0.473507 36 H 0.412140 37 H 0.407096 38 H 0.395238 39 H 0.195579 40 H 0.178898 41 H 0.184379 42 H 0.182130 43 H 0.142599 44 H 0.151399 45 H 0.166444 46 H 0.171602 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.243621 2 P 1.254426 3 P 1.194959 4 O -0.579273 5 O -0.580980 6 O -0.530160 7 O -0.134274 8 O -0.161185 9 O -0.146753 10 O -0.122991 11 O -0.196594 12 O -0.202249 13 O -0.531033 14 O -0.634959 15 O -0.534544 16 O -0.578843 17 O -0.476963 18 N -0.516750 19 N -0.302421 20 N -0.460414 21 N -0.469198 22 C 0.297953 23 C 0.459695 24 C 0.288975 25 C 0.253201 26 C 0.212011 27 C 0.562546 28 C 0.527495 29 C 0.130119 30 C 0.385241 31 C 0.349342 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 17654.0550 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9092 Y= 9.3303 Z= -0.5669 Tot= 11.6238 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H15N4O14P3\MILO\20-Dec-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\ITP_3381\\0,1\P,-0.7118050443,0 .3825461626,2.9912212655\P,-1.9303834096,1.3867973514,0.5848806844\P,0 .5459672753,1.4257840039,5.2172224919\O,-0.7027626717,0.5950151556,1.4 111857568\O,0.3601196056,1.4642961561,3.5693596699\O,-1.7912911456,0.6 903845536,-0.8507688734\O,-0.0214654656,-1.0314709342,3.1557527397\O,- 3.2451419546,0.6945901009,1.1442410061\O,-0.7491906465,2.1627795074,5. 7614772142\O,1.6726966683,2.5088584187,5.4994264696\O,1.9745508612,1.0 29355561,-5.064401897\O,1.894288959,2.9516355431,-3.1716375439\O,0.834 1276393,0.4595376016,-1.6912218845\O,-2.0530463566,0.6084192712,3.6158 977473\O,-1.7771669192,2.8512464601,0.6140050047\O,0.8243502708,0.0237 647254,5.6256642633\O,0.3687981617,-5.7313831115,-3.4677472816\N,1.653 2004976,-1.34152082,-2.9281597515\N,-0.5164684752,-2.0560285906,-1.938 2630981\N,-1.0409758853,-4.3575671734,-2.2651218626\N,2.2458683512,-3. 3338833104,-3.8045582013\C,-1.3540451867,1.47750704,-1.9891131891\C,1. 6654422172,0.1018522785,-2.7844234282\C,0.1567657273,1.7043443521,-1.9 716484707\C,1.0855012062,0.8691785901,-3.9920954773\C,0.7070187787,2.2 009677883,-3.3300137517\C,0.6499871562,-2.234178548,-2.6362727602\C,0. 1478555981,-4.6219640097,-3.0185594543\C,1.0198080961,-3.4536745416,-3 .174580286\C,-1.2891868419,-3.1902913653,-1.7834658203\C,2.5931181394, -2.0863570892,-3.6433629459\H,0.3701086285,-1.1025882042,4.0623807584\ H,-3.2378476433,0.6703836469,2.1331287817\H,2.5303152197,2.0893073144, 5.6856749499\H,-1.5556463015,1.8041881918,5.3280085088\H,1.9772621508, 0.205868181,-5.5777157107\H,1.6655566516,3.813310409,-2.7899259285\H,- 0.6996354992,-1.2093729363,-1.4107608446\H,-1.8800811951,2.43609964,-1 .9961550895\H,-1.6664478891,0.886733885,-2.8531159842\H,2.7029694205,0 .417059087,-2.621871801\H,0.4095007022,2.4073011944,-1.1706580209\H,0. 1602144636,0.3613974555,-4.3047617747\H,-0.0460852026,2.7498452917,-3. 9133997772\H,-2.1931891789,-3.0263899319,-1.1966395273\H,3.5104265402, -1.6275957747,-3.9899803984\\Version=IA64L-G03RevC.02\State=1-A\HF=-26 86.5069695\RMSD=4.388e-09\RMSF=1.094e-05\Dipole=0.2259045,4.3998338,1. 2263841\PG=C01 [X(C10H15N4O14P3)]\\@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 5 hours 45 minutes 27.6 seconds. File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:17:04 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13158.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 30017. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- ITP_3381 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-0.7118050443,0.3825461626,2.9912212655 P,0,-1.9303834096,1.3867973514,0.5848806844 P,0,0.5459672753,1.4257840039,5.2172224919 O,0,-0.7027626717,0.5950151556,1.4111857568 O,0,0.3601196056,1.4642961561,3.5693596699 O,0,-1.7912911456,0.6903845536,-0.8507688734 O,0,-0.0214654656,-1.0314709342,3.1557527397 O,0,-3.2451419546,0.6945901009,1.1442410061 O,0,-0.7491906465,2.1627795074,5.7614772142 O,0,1.6726966683,2.5088584187,5.4994264696 O,0,1.9745508612,1.029355561,-5.064401897 O,0,1.894288959,2.9516355431,-3.1716375439 O,0,0.8341276393,0.4595376016,-1.6912218845 O,0,-2.0530463566,0.6084192712,3.6158977473 O,0,-1.7771669192,2.8512464601,0.6140050047 O,0,0.8243502708,0.0237647254,5.6256642633 O,0,0.3687981617,-5.7313831115,-3.4677472816 N,0,1.6532004976,-1.34152082,-2.9281597515 N,0,-0.5164684752,-2.0560285906,-1.9382630981 N,0,-1.0409758853,-4.3575671734,-2.2651218626 N,0,2.2458683512,-3.3338833104,-3.8045582013 C,0,-1.3540451867,1.47750704,-1.9891131891 C,0,1.6654422172,0.1018522785,-2.7844234282 C,0,0.1567657273,1.7043443521,-1.9716484707 C,0,1.0855012062,0.8691785901,-3.9920954773 C,0,0.7070187787,2.2009677883,-3.3300137517 C,0,0.6499871562,-2.234178548,-2.6362727602 C,0,0.1478555981,-4.6219640097,-3.0185594543 C,0,1.0198080961,-3.4536745416,-3.174580286 C,0,-1.2891868419,-3.1902913653,-1.7834658203 C,0,2.5931181394,-2.0863570892,-3.6433629459 H,0,0.3701086285,-1.1025882042,4.0623807584 H,0,-3.2378476433,0.6703836469,2.1331287817 H,0,2.5303152197,2.0893073144,5.6856749499 H,0,-1.5556463015,1.8041881918,5.3280085088 H,0,1.9772621508,0.205868181,-5.5777157107 H,0,1.6655566516,3.813310409,-2.7899259285 H,0,-0.6996354992,-1.2093729363,-1.4107608446 H,0,-1.8800811951,2.43609964,-1.9961550895 H,0,-1.6664478891,0.886733885,-2.8531159842 H,0,2.7029694205,0.417059087,-2.621871801 H,0,0.4095007022,2.4073011944,-1.1706580209 H,0,0.1602144636,0.3613974555,-4.3047617747 H,0,-0.0460852026,2.7498452917,-3.9133997772 H,0,-2.1931891789,-3.0263899319,-1.1966395273 H,0,3.5104265402,-1.6275957747,-3.9899803984 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878181 0.000000 3 P 2.761416 5.252849 0.000000 4 O 1.594283 1.678318 4.090895 0.000000 5 O 1.628941 3.762914 1.658757 2.557945 0.000000 6 O 4.002617 1.601695 6.544013 2.512057 4.976449 7 O 1.582114 4.012652 3.257259 2.480552 2.558424 8 O 3.150635 1.587648 5.612159 2.558294 4.412659 9 O 3.293167 5.366052 1.586446 4.624400 2.554178 10 O 4.061791 6.196287 1.588146 5.100913 2.557172 11 O 8.516333 6.876821 10.387965 7.020676 8.794169 12 O 7.167480 5.584646 8.632448 5.770668 7.071556 13 O 4.931644 3.699051 6.981638 3.464869 5.376611 14 O 1.496719 3.131770 3.160253 2.585382 2.560871 15 O 3.588960 1.472730 5.349627 2.623056 3.902018 16 O 3.070633 5.903890 1.486600 4.518875 2.553239 17 O 8.959136 8.507557 11.255449 8.060741 10.064728 18 N 6.603388 5.712027 8.673592 5.303834 7.194611 19 N 5.503146 4.496494 8.028248 4.275692 6.595074 20 N 7.085631 6.473892 9.589109 6.177192 8.360522 21 N 8.291098 7.680695 10.341017 7.164821 8.997402 22 C 5.139566 2.639287 7.452784 3.572813 5.816799 23 C 6.252053 5.092471 8.187329 4.843009 6.628022 24 C 5.208804 3.315550 7.204786 3.662372 5.549932 25 C 7.227298 5.505652 9.241885 5.698114 7.619445 26 C 6.728873 4.790111 8.583828 5.200533 6.947257 27 C 6.353772 5.490502 8.665076 5.120175 7.229980 28 C 7.867757 7.308151 10.225549 6.896598 8.971527 29 C 7.465399 6.802010 9.718847 6.355186 8.372715 30 C 5.991342 5.193259 8.584030 4.987809 7.282729 31 C 7.812535 7.099501 9.748638 6.603109 8.343668 32 H 2.126862 4.856162 2.785184 3.325920 2.613822 33 H 2.683294 2.149368 4.939587 2.636956 3.954545 34 H 4.548017 6.812449 2.144143 5.563898 3.095025 35 H 2.862466 4.776181 2.138280 4.187005 2.622695 36 H 8.982704 7.392015 10.957531 7.495246 9.373781 37 H 7.130474 5.496187 8.430195 5.797905 6.903807 38 H 4.681004 3.498203 7.240562 3.349509 5.750929 39 H 5.518684 2.786631 7.677191 4.047918 6.077652 40 H 5.943217 3.484185 8.385447 4.381559 6.759345 41 H 6.570288 5.717658 8.192776 5.281688 6.702014 42 H 4.762163 3.098129 6.464288 3.344761 4.833163 43 H 7.347941 5.415778 9.589051 5.785444 7.953498 44 H 7.329467 5.063892 9.245103 5.781499 7.603245 45 H 5.599422 4.766456 8.274204 4.704965 7.028542 46 H 8.402683 7.721291 10.143162 7.201636 8.753734 6 7 8 9 10 6 O 0.000000 7 O 4.706303 0.000000 8 O 2.468555 4.173435 0.000000 9 O 6.853883 4.186003 5.450158 0.000000 10 O 7.458622 4.571315 6.815009 2.460484 0.000000 11 O 5.661375 8.706436 8.118159 11.220654 10.671200 12 O 4.907462 7.718233 7.080594 9.349375 8.685189 13 O 2.766311 5.142792 4.973484 7.807090 7.523851 14 O 4.475080 2.651093 2.745470 2.952895 4.586994 15 O 2.610572 4.961700 2.662192 5.294071 5.990503 16 O 7.016420 2.815917 6.090478 2.658921 2.628939 17 O 7.263172 8.130943 8.696214 12.196159 12.247936 18 N 4.506519 6.317802 6.687597 9.672714 9.265528 19 N 3.217235 5.219554 4.951100 8.782853 8.997214 20 N 5.295770 6.441133 6.481234 10.345354 10.714478 21 N 6.420145 7.673841 8.418456 11.432091 11.001377 22 C 1.451404 5.877107 3.742608 7.804300 8.142670 23 C 4.004297 6.278198 6.316611 9.116485 8.626465 24 C 2.465646 5.814352 4.722430 7.799497 7.665654 25 C 4.263313 7.478608 6.720633 10.008580 9.649992 26 C 3.830153 7.283167 6.156923 9.207454 8.887426 27 C 4.207248 5.953563 6.167820 9.581918 9.472694 28 C 6.056456 7.144399 7.556923 11.132227 11.212932 29 C 5.520471 6.857437 7.351878 10.701731 10.545921 30 C 4.022646 5.537464 5.243046 9.266776 9.710488 31 C 5.893379 7.360490 8.046123 10.847913 10.273937 32 H 5.659102 0.990132 4.981508 3.847387 4.099315 33 H 3.316108 3.779839 0.989211 4.646027 6.231003 34 H 7.959797 4.759343 7.478353 3.281204 0.972739 35 H 6.282784 3.887592 4.646452 0.983287 3.308798 36 H 6.064716 9.044302 8.526257 11.825411 11.318110 37 H 5.046067 7.852964 7.022752 9.037796 8.391365 38 H 2.261500 4.620023 4.078322 7.925583 8.197798 39 H 2.089812 6.482334 3.841658 7.844391 8.295256 40 H 2.015821 6.518587 4.302099 8.756761 9.140358 41 H 4.838377 6.549941 7.045613 9.232848 8.449413 42 H 2.809558 5.543349 4.652800 7.032557 6.789404 43 H 3.980788 7.591598 6.434213 10.266507 10.149941 44 H 4.082503 8.016974 6.327540 9.718140 9.571499 45 H 3.754406 5.257319 4.520179 8.799318 9.509014 46 H 6.583000 7.993193 8.797186 11.296115 10.513627 11 12 13 14 15 11 O 0.000000 12 O 2.698918 0.000000 13 O 3.606051 3.086442 0.000000 14 O 9.578430 8.194068 6.043464 0.000000 15 O 7.045493 5.274538 4.225305 3.757359 0.000000 16 O 10.798689 9.333259 7.329858 3.558145 6.315004 17 O 7.129890 8.820976 6.457559 9.810018 9.743069 18 N 3.207468 4.306808 2.333390 7.769377 6.472530 19 N 5.049507 5.692949 2.865870 6.348941 5.673163 20 N 6.778518 7.928556 5.200949 7.763485 7.797329 21 N 4.549579 6.327080 4.566097 9.438516 8.600253 22 C 4.553877 3.758070 2.431687 5.714898 2.973620 23 C 2.480748 2.885060 1.419194 7.419426 5.564175 24 C 3.650353 2.452488 1.444646 6.107781 3.426526 25 C 1.402108 2.379898 2.350535 8.234078 5.774047 26 C 2.446919 1.413575 2.394655 7.641980 4.706307 27 C 4.277959 5.359811 2.860618 7.380812 6.505146 28 C 6.281696 7.773858 5.296645 8.730229 8.529368 29 C 4.957874 6.464729 4.189040 8.488441 7.869465 30 C 6.262743 7.055835 4.223532 6.645812 6.518142 31 C 3.479891 5.108058 3.658754 9.030256 7.848854 32 H 9.508816 8.431541 5.979924 2.999762 5.668765 33 H 8.893953 7.725509 5.590268 1.898999 3.032736 34 H 10.816493 8.921890 7.742855 5.242539 6.697521 35 H 11.002947 9.244602 7.535828 2.146763 4.833966 36 H 0.970376 3.651758 4.059056 10.046291 7.709161 37 H 3.608202 0.969797 3.625771 8.070558 4.936057 38 H 5.050967 5.209906 2.283933 5.513927 4.663623 39 H 5.123598 3.986654 3.371455 5.904699 2.644971 40 H 4.262276 4.128453 2.790228 6.486529 3.986539 41 H 2.621346 2.716668 2.088177 7.846405 6.038857 42 H 4.416940 2.550454 2.060359 5.675494 2.857206 43 H 2.077267 3.316673 2.700811 8.227782 5.843549 44 H 2.892726 2.087099 3.310341 8.081084 4.848125 45 H 6.984176 7.506323 4.643377 6.032578 6.164261 46 H 3.251567 4.924525 4.099145 9.685111 8.319577 16 17 18 19 20 16 O 0.000000 17 O 10.771230 0.000000 18 N 8.701661 4.605620 0.000000 19 N 7.958413 4.078143 2.489554 0.000000 20 N 9.216291 2.306760 4.098139 2.383070 0.000000 21 N 10.110569 3.063469 2.255845 3.570221 3.771092 22 C 8.052553 7.557952 4.227559 3.631803 5.849982 23 C 8.452403 6.014553 1.450564 3.183264 5.242213 24 C 7.809557 7.587708 3.525837 3.820309 6.186072 25 C 9.658376 6.660031 2.518220 3.916806 5.901120 26 C 9.217274 7.940753 3.688627 4.642834 6.870507 27 C 8.566698 3.605670 1.374217 1.370975 2.739688 28 C 9.836821 1.217126 3.610477 2.862235 1.432094 29 C 9.464412 2.386989 2.218807 2.417031 2.427131 30 C 8.348198 3.470283 3.658677 1.381162 1.286909 31 C 9.669334 4.273717 1.396332 3.546521 4.501620 32 H 1.979612 8.839037 7.111334 6.140260 7.254194 33 H 5.396052 9.239065 7.320297 5.604950 7.032151 34 H 2.679624 12.231946 9.313327 9.197344 10.841194 35 H 2.987121 11.741109 9.399814 8.293363 9.792229 36 H 11.264018 6.503082 3.085381 4.957871 6.395935 37 H 9.267710 9.656200 5.156699 6.319470 8.623455 38 H 7.304412 5.081468 2.802820 1.014216 3.279874 39 H 8.439517 8.598303 5.255771 4.694892 6.850573 40 H 8.879105 6.951221 3.998852 3.289264 5.314099 41 H 8.467924 6.630777 2.070853 4.116827 6.077948 42 H 7.214107 8.456740 4.323109 4.622548 7.004654 43 H 9.958335 6.153542 2.650278 3.449951 5.279358 44 H 9.959062 8.503056 4.538452 5.217169 7.363555 45 H 8.059331 4.363336 4.542209 2.074367 2.059438 46 H 10.119418 5.194577 2.158377 4.539712 5.580604 21 22 23 24 25 21 N 0.000000 22 C 6.277316 0.000000 23 C 3.630682 3.412074 0.000000 24 C 5.753924 1.527845 2.346207 0.000000 25 C 4.364327 3.214559 1.543889 2.375344 0.000000 26 C 5.764358 2.563083 2.371188 1.547440 1.534687 27 C 2.262980 4.267502 2.551497 4.024544 3.414492 28 C 2.584299 6.365455 4.967125 6.412354 5.655051 29 C 1.383635 5.599738 3.634671 5.366288 4.399967 30 C 4.074561 4.672776 4.535412 5.107216 5.195814 31 C 1.304948 5.569360 2.527176 4.806231 3.336123 32 H 8.389629 6.800748 7.071584 6.658370 8.323115 33 H 9.020057 4.603590 6.967625 5.426018 7.499949 34 H 10.934186 8.623510 8.743029 8.025991 9.860803 35 H 11.146976 7.327185 8.892970 7.498488 9.732124 36 H 3.968133 5.058927 2.812567 4.308522 1.936339 37 H 7.242142 3.900676 3.711462 2.719148 3.232582 38 H 4.349690 2.825255 3.033126 3.088327 3.764356 39 H 7.320279 1.093464 4.317501 2.164443 3.903037 40 H 5.833101 1.092295 3.423777 2.183937 2.978390 41 H 3.959452 4.240790 1.096468 2.926268 2.167517 42 H 6.578060 2.155106 3.081675 1.095267 3.283795 43 H 4.272617 2.983440 2.155111 2.692013 1.100799 44 H 6.502050 2.651883 3.348997 2.214637 2.196267 45 H 5.157618 4.649437 5.214978 5.338799 5.808600 46 H 2.131879 6.108045 2.801486 5.140285 3.480539 26 27 28 29 30 26 C 0.000000 27 C 4.489438 0.000000 28 C 6.852887 2.469777 0.000000 29 C 5.665419 1.383370 1.466132 0.000000 30 C 5.953346 2.324183 2.374918 2.708510 0.000000 31 C 4.694328 2.193591 3.577568 2.136497 4.444117 32 H 8.103980 6.799323 7.910444 7.636971 6.425394 33 H 6.910180 6.804332 8.124766 7.956586 5.834535 34 H 9.198887 9.564673 11.246376 10.559849 9.912155 35 H 8.957591 9.197989 10.670640 10.323376 8.694187 36 H 3.262837 4.045686 5.762289 4.481521 6.049787 37 H 1.951958 6.134094 8.573771 7.305753 7.667719 38 H 4.158441 2.091312 3.866398 3.332332 2.100123 39 H 2.920197 5.350000 7.414452 6.669894 5.661331 40 H 2.754630 3.892684 5.802139 5.114534 4.231857 41 H 2.769046 3.353208 5.663720 4.256888 5.445476 42 H 2.189499 4.873315 7.272810 6.224084 5.881676 43 H 2.152475 3.124220 5.146684 4.070748 4.590446 44 H 1.099441 5.191923 7.428454 6.337637 6.431729 45 H 6.347264 3.283869 3.368344 3.797127 1.090160 46 H 4.790882 3.222201 4.606168 3.194154 5.508812 31 32 33 34 35 31 C 0.000000 32 H 8.080103 0.000000 33 H 8.658385 4.459012 0.000000 34 H 10.221109 4.182078 6.921389 0.000000 35 H 10.622339 3.709406 3.784517 4.111484 0.000000 36 H 3.061910 9.860348 9.320422 11.433161 11.574579 37 H 6.032810 8.532195 7.626128 8.692284 8.961784 38 H 4.073799 5.577727 4.747121 8.466007 7.431374 39 H 6.570801 7.368278 4.691723 8.864670 7.358529 40 H 5.254299 7.478573 5.232470 9.590097 8.233152 41 H 2.706031 7.240912 7.613640 8.475940 9.124721 42 H 5.574533 6.301236 5.218720 7.183890 6.816026 43 H 3.513968 8.496846 7.286202 10.412102 9.890202 44 H 5.516083 8.867217 7.146469 9.960742 9.411518 45 H 5.457001 6.158636 5.083778 9.790205 8.143217 46 H 1.082617 8.658969 9.397467 10.411258 11.147518 36 37 38 39 40 36 H 0.000000 37 H 4.569745 0.000000 38 H 5.150942 5.720453 0.000000 39 H 5.716695 3.885657 3.876288 0.000000 40 H 4.600396 4.435211 2.721907 1.783411 0.000000 41 H 3.050945 3.555136 3.961034 5.047019 4.400668 42 H 5.169752 2.485270 3.790536 2.434021 3.074468 43 H 2.224020 4.059124 3.403220 3.714413 2.391642 44 H 3.651808 2.307134 4.729243 2.671667 2.687185 45 H 6.858133 8.013113 2.361800 5.529562 4.281811 46 H 2.869336 5.869168 4.954988 7.038930 5.866374 41 42 43 44 45 41 H 0.000000 42 H 3.365573 0.000000 43 H 3.049725 3.751063 0.000000 44 H 3.829783 2.801344 2.429075 0.000000 45 H 6.153129 6.024921 5.164885 6.734667 0.000000 46 H 2.589270 5.817621 3.908849 5.640623 6.503123 46 46 H 0.000000 Framework group C1[X(C10H15N4O14P3)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.989507 -0.786970 0.209612 2 15 0 1.321448 0.873664 1.866055 3 15 0 5.241886 -0.478610 -1.357910 4 8 0 1.615126 -0.025470 0.479670 5 8 0 3.768508 0.124896 -0.892707 6 8 0 -0.274021 0.753854 1.940562 7 8 0 2.521463 -2.084819 -0.564730 8 8 0 1.765424 -0.107961 3.032212 9 8 0 6.196592 -0.126143 -0.140900 10 8 0 5.741780 0.545815 -2.463743 11 8 0 -4.551255 2.970821 -1.032904 12 8 0 -2.091815 4.071791 -1.185155 13 8 0 -1.501793 1.118129 -0.511449 14 8 0 3.835994 -0.942508 1.434127 15 8 0 1.866960 2.238898 1.779530 16 8 0 5.060474 -1.896047 -1.767717 17 8 0 -5.352574 -4.044511 -0.043792 18 7 0 -3.418287 -0.025649 -1.192278 19 7 0 -2.466379 -1.272292 0.741018 20 7 0 -3.541892 -3.347830 1.204089 21 7 0 -5.042210 -1.499594 -1.720669 22 6 0 -1.091024 1.936780 1.741146 23 6 0 -2.755369 1.264184 -1.160547 24 6 0 -1.204486 2.301611 0.261844 25 6 0 -3.499817 2.345390 -0.347907 26 6 0 -2.346753 3.305336 -0.025091 27 6 0 -3.337957 -1.064879 -0.296722 28 6 0 -4.499373 -3.198336 0.149681 29 6 0 -4.334657 -1.965641 -0.626770 30 6 0 -2.633667 -2.462424 1.421612 31 6 0 -4.482797 -0.362187 -2.030909 32 1 0 3.272839 -2.432468 -1.107812 33 1 0 2.663909 -0.482217 2.855585 34 1 0 5.637035 0.181084 -3.359411 35 1 0 5.779874 -0.390129 0.709694 36 1 0 -5.327060 2.389735 -0.987145 37 1 0 -1.390919 4.711232 -0.984244 38 1 0 -1.643523 -0.693929 0.871557 39 1 0 -0.669539 2.773198 2.305431 40 1 0 -2.058651 1.663257 2.167752 41 1 0 -2.636147 1.609036 -2.194522 42 1 0 -0.244930 2.695392 -0.090005 43 1 0 -3.843841 1.887228 0.592036 44 1 0 -2.573869 3.942803 0.841411 45 1 0 -1.906523 -2.615541 2.219275 46 1 0 -4.761389 0.284676 -2.853111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1808368 0.0673129 0.0601031 384 basis functions, 609 primitive gaussians, 384 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4132.2418653765 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -2670.54305699 A.U. after 13 cycles Convg = 0.2839D-08 -V/T = 2.0091 S**2 = 0.0000 NROrb= 384 NOA= 130 NOB= 130 NVA= 254 NVB= 254 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 441.8392 Anisotropy = 151.1883 XX= 424.9876 YX= -14.0103 ZX= 72.1434 XY= -2.0839 YY= 411.8127 ZY= 3.5443 XZ= 87.0223 YZ= 0.9452 ZZ= 488.7172 Eigenvalues: 369.6376 413.2485 542.6314 2 P Isotropic = 439.7108 Anisotropy = 249.0122 XX= 412.0712 YX= 84.2358 ZX= 2.1125 XY= 94.7468 YY= 559.8311 ZY= -30.5889 XZ= -9.1406 YZ= -34.5992 ZZ= 347.2300 Eigenvalues: 339.7612 373.6521 605.7189 3 P Isotropic = 432.8772 Anisotropy = 182.4497 XX= 355.1668 YX= 34.3506 ZX= 19.9842 XY= 32.3118 YY= 538.7983 ZY= 33.0885 XZ= 23.1901 YZ= 37.0375 ZZ= 404.6666 Eigenvalues: 344.9050 399.2163 554.5104 4 O Isotropic = 193.1087 Anisotropy = 77.7541 XX= 194.7545 YX= -29.4267 ZX= -20.2766 XY= -30.8979 YY= 193.2521 ZY= 28.5640 XZ= -12.8841 YZ= 31.9106 ZZ= 191.3196 Eigenvalues: 157.8796 176.5018 244.9448 5 O Isotropic = 175.0712 Anisotropy = 56.7847 XX= 186.8575 YX= -2.1065 ZX= -28.7352 XY= -11.6661 YY= 165.1772 ZY= -6.3788 XZ= -35.6466 YZ= -10.5236 ZZ= 173.1789 Eigenvalues: 141.9846 170.3013 212.9277 6 O Isotropic = 270.3802 Anisotropy = 111.0125 XX= 335.5402 YX= 8.9153 ZX= 1.2162 XY= 57.9131 YY= 218.1083 ZY= 2.3697 XZ= -3.4472 YZ= 0.2288 ZZ= 257.4922 Eigenvalues: 209.2171 257.5350 344.3885 7 O Isotropic = 244.6853 Anisotropy = 84.5814 XX= 223.1145 YX= 31.8518 ZX= 20.2410 XY= 32.6132 YY= 269.3092 ZY= 24.9869 XZ= 3.6103 YZ= 30.3365 ZZ= 241.6321 Eigenvalues: 206.3854 226.5975 301.0729 8 O Isotropic = 247.0340 Anisotropy = 91.2938 XX= 205.8271 YX= -4.9662 ZX= 17.4094 XY= -29.5784 YY= 256.9167 ZY= -31.2426 XZ= 18.9991 YZ= -33.6878 ZZ= 278.3581 Eigenvalues: 199.4573 233.7481 307.8965 9 O Isotropic = 252.0545 Anisotropy = 82.7984 XX= 267.0162 YX= 6.5682 ZX= 40.2539 XY= 2.1300 YY= 226.7668 ZY= 32.3041 XZ= 35.7751 YZ= 13.0253 ZZ= 262.3803 Eigenvalues: 211.1326 237.7774 307.2534 10 O Isotropic = 260.9674 Anisotropy = 98.8428 XX= 242.7345 YX= 16.9416 ZX= -25.7326 XY= 18.1070 YY= 281.1778 ZY= -61.1871 XZ= -12.4735 YZ= -34.2111 ZZ= 258.9898 Eigenvalues: 220.0822 235.9573 326.8626 11 O Isotropic = 324.7406 Anisotropy = 46.7847 XX= 322.6589 YX= 23.8423 ZX= -2.8731 XY= 33.6388 YY= 325.0980 ZY= 3.8700 XZ= -5.6435 YZ= -22.8714 ZZ= 326.4649 Eigenvalues: 294.7051 323.5864 355.9304 12 O Isotropic = 302.4525 Anisotropy = 70.1860 XX= 337.8200 YX= 30.9246 ZX= -8.7600 XY= 15.0426 YY= 300.5547 ZY= -1.2849 XZ= 23.4346 YZ= -1.0588 ZZ= 268.9829 Eigenvalues: 267.7095 290.4050 349.2432 13 O Isotropic = 301.0305 Anisotropy = 69.0097 XX= 321.8052 YX= -6.1405 ZX= 43.2281 XY= -23.4190 YY= 337.3763 ZY= 41.1866 XZ= 36.1040 YZ= 18.0737 ZZ= 243.9100 Eigenvalues: 218.1105 337.9440 347.0369 14 O Isotropic = 205.2607 Anisotropy = 67.3876 XX= 207.0318 YX= -10.6598 ZX= 26.7781 XY= -18.8402 YY= 175.7734 ZY= -1.4129 XZ= 22.4749 YZ= -11.3428 ZZ= 232.9768 Eigenvalues: 169.7055 195.8907 250.1857 15 O Isotropic = 185.0718 Anisotropy = 55.5813 XX= 165.0718 YX= 14.3070 ZX= -11.4789 XY= 25.2489 YY= 215.2389 ZY= 1.9097 XZ= -0.3467 YZ= -0.2141 ZZ= 174.9047 Eigenvalues: 156.3564 176.7330 222.1259 16 O Isotropic = 192.9794 Anisotropy = 78.5365 XX= 166.0757 YX= -6.0929 ZX= -10.8720 XY= -4.4967 YY= 231.5003 ZY= 24.0369 XZ= -15.0412 YZ= 31.9908 ZZ= 181.3621 Eigenvalues: 157.0023 176.5988 245.3370 17 O Isotropic = -125.4352 Anisotropy = 747.4405 XX= -174.1928 YX= -333.6117 ZX= -284.2679 XY= -309.2742 YY= -197.5663 ZY= 131.6316 XZ= -292.8606 YZ= 115.4969 ZZ= -4.5464 Eigenvalues: -538.0989 -211.0651 372.8585 18 N Isotropic = 130.7350 Anisotropy = 76.6836 XX= 149.0290 YX= -44.3993 ZX= -8.0672 XY= -20.9340 YY= 94.5791 ZY= 33.6232 XZ= -12.8344 YZ= 26.5604 ZZ= 148.5970 Eigenvalues: 71.9743 138.3734 181.8574 19 N Isotropic = 161.7872 Anisotropy = 101.2165 XX= 131.9015 YX= -40.4569 ZX= -56.4942 XY= -64.4311 YY= 167.8434 ZY= -8.9575 XZ= -44.4049 YZ= 2.8073 ZZ= 185.6167 Eigenvalues: 76.6781 179.4186 229.2648 20 N Isotropic = -0.8881 Anisotropy = 357.0888 XX= -29.0481 YX= -123.0825 ZX= -165.6012 XY= -131.2977 YY= -11.5826 ZY= 54.9532 XZ= -159.7723 YZ= 63.5189 ZZ= 37.9663 Eigenvalues: -189.6141 -50.2214 237.1711 21 N Isotropic = 9.8383 Anisotropy = 380.0001 XX= 92.9397 YX= -61.8069 ZX= -128.0965 XY= -62.3977 YY= -50.2237 ZY= 183.6330 XZ= -132.7797 YZ= 174.1611 ZZ= -13.2012 Eigenvalues: -218.1381 -15.5188 263.1717 22 C Isotropic = 142.6045 Anisotropy = 52.6284 XX= 139.6906 YX= -26.9459 ZX= 6.7670 XY= -34.0646 YY= 149.1314 ZY= -8.0694 XZ= 6.6339 YZ= -5.8855 ZZ= 138.9914 Eigenvalues: 113.5302 136.5931 177.6901 23 C Isotropic = 121.4562 Anisotropy = 39.9450 XX= 144.3682 YX= -3.4478 ZX= 8.1054 XY= -6.6280 YY= 112.8276 ZY= -0.3670 XZ= 15.7397 YZ= 15.2188 ZZ= 107.1726 Eigenvalues: 98.5224 117.7600 148.0861 24 C Isotropic = 128.9853 Anisotropy = 34.3228 XX= 121.1322 YX= -5.7583 ZX= 5.2250 XY= -4.3601 YY= 147.5388 ZY= 9.6270 XZ= 15.6481 YZ= 14.3029 ZZ= 118.2849 Eigenvalues: 105.4947 129.5940 151.8671 25 C Isotropic = 133.4889 Anisotropy = 31.8192 XX= 142.0853 YX= -19.1616 ZX= 17.4104 XY= -6.9386 YY= 138.4902 ZY= 9.1087 XZ= 11.3931 YZ= 6.5655 ZZ= 119.8914 Eigenvalues: 107.2765 138.4886 154.7017 26 C Isotropic = 138.1009 Anisotropy = 25.4487 XX= 137.4404 YX= -0.2656 ZX= 2.2602 XY= -0.6005 YY= 139.5994 ZY= -15.1665 XZ= -0.5100 YZ= -17.9276 ZZ= 137.2630 Eigenvalues: 121.8353 137.4007 155.0668 27 C Isotropic = 87.0795 Anisotropy = 95.9366 XX= 106.3738 YX= -14.4889 ZX= -33.1535 XY= -10.0488 YY= 79.3664 ZY= 42.9785 XZ= -42.7229 YZ= 44.9595 ZZ= 75.4985 Eigenvalues: 27.9326 82.2688 151.0373 28 C Isotropic = 63.3201 Anisotropy = 88.3038 XX= 86.0214 YX= 19.6004 ZX= -51.1868 XY= 15.7140 YY= 73.4749 ZY= 53.1153 XZ= -49.9296 YZ= 54.3543 ZZ= 30.4639 Eigenvalues: -29.4008 97.1717 122.1893 29 C Isotropic = 92.9933 Anisotropy = 86.1053 XX= 98.0638 YX= -22.8647 ZX= -35.1038 XY= -23.8804 YY= 83.4457 ZY= 28.8095 XZ= -27.3654 YZ= 31.3251 ZZ= 97.4703 Eigenvalues: 59.4959 69.0871 150.3968 30 C Isotropic = 83.3889 Anisotropy = 96.5980 XX= 91.9175 YX= 22.6130 ZX= -69.3134 XY= -7.4126 YY= 94.2046 ZY= 31.2854 XZ= -42.4053 YZ= 60.4842 ZZ= 64.0446 Eigenvalues: 1.6415 100.7376 147.7876 31 C Isotropic = 93.2288 Anisotropy = 63.4562 XX= 97.5300 YX= 6.2569 ZX= -42.9323 XY= 9.2191 YY= 115.0568 ZY= 25.5940 XZ= -55.7864 YZ= 12.5870 ZZ= 67.0997 Eigenvalues: 26.1716 117.9819 135.5330 32 H Isotropic = 25.2613 Anisotropy = 20.3618 XX= 29.6245 YX= -2.2602 ZX= -9.4382 XY= -2.2285 YY= 23.7573 ZY= 7.4538 XZ= -9.6060 YZ= 7.4786 ZZ= 22.4019 Eigenvalues: 13.1837 23.7643 38.8358 33 H Isotropic = 25.2438 Anisotropy = 20.4864 XX= 32.6865 YX= -10.4371 ZX= -2.6089 XY= -10.6254 YY= 19.1905 ZY= 0.0803 XZ= -3.0296 YZ= 0.5012 ZZ= 23.8545 Eigenvalues: 13.3135 23.5166 38.9014 34 H Isotropic = 28.1214 Anisotropy = 18.5624 XX= 22.1596 YX= 0.8742 ZX= -1.6373 XY= 0.7005 YY= 21.8942 ZY= 1.2543 XZ= -1.5235 YZ= 0.8026 ZZ= 40.3104 Eigenvalues: 21.0575 22.8103 40.4963 35 H Isotropic = 26.5877 Anisotropy = 16.7094 XX= 27.3997 YX= 2.7337 ZX= -3.9921 XY= 2.5831 YY= 16.8033 ZY= -2.7086 XZ= -3.7406 YZ= -2.9345 ZZ= 35.5600 Eigenvalues: 15.9822 26.0535 37.7273 36 H Isotropic = 31.6357 Anisotropy = 18.8297 XX= 42.0274 YX= 3.8591 ZX= 2.8819 XY= 6.1365 YY= 31.9427 ZY= -1.1892 XZ= 0.5334 YZ= 1.0680 ZZ= 20.9370 Eigenvalues: 20.7784 29.9399 44.1889 37 H Isotropic = 32.0067 Anisotropy = 19.3960 XX= 32.8731 YX= 10.1095 ZX= 1.8403 XY= 9.5907 YY= 36.7976 ZY= -2.8443 XZ= 0.9112 YZ= -2.0829 ZZ= 26.3494 Eigenvalues: 22.8139 28.2689 44.9374 38 H Isotropic = 23.4308 Anisotropy = 17.0581 XX= 27.0011 YX= 8.2624 ZX= 5.8082 XY= 7.0627 YY= 26.5202 ZY= -1.6673 XZ= 5.0114 YZ= -2.3830 ZZ= 16.7712 Eigenvalues: 12.4148 23.0747 34.8029 39 H Isotropic = 27.5794 Anisotropy = 6.7571 XX= 26.5921 YX= -3.1815 ZX= 1.9524 XY= -1.6743 YY= 29.2372 ZY= 4.0631 XZ= 2.7509 YZ= 3.4540 ZZ= 26.9088 Eigenvalues: 21.8030 28.8511 32.0841 40 H Isotropic = 27.9812 Anisotropy = 6.3643 XX= 30.8279 YX= -1.9958 ZX= -2.0184 XY= -3.1895 YY= 25.3964 ZY= -0.2179 XZ= -1.2679 YZ= -1.3339 ZZ= 27.7194 Eigenvalues: 23.8726 27.8470 32.2241 41 H Isotropic = 25.7810 Anisotropy = 5.6406 XX= 23.2519 YX= 2.2699 ZX= 1.1368 XY= 2.7010 YY= 25.0179 ZY= -1.0485 XZ= 1.3159 YZ= -1.7221 ZZ= 29.0732 Eigenvalues: 21.0895 26.7121 29.5414 42 H Isotropic = 27.6388 Anisotropy = 7.2992 XX= 31.2361 YX= 1.4103 ZX= 1.6620 XY= 3.1704 YY= 27.3259 ZY= -2.0312 XZ= 2.5882 YZ= -1.2610 ZZ= 24.3545 Eigenvalues: 22.6319 27.7797 32.5049 43 H Isotropic = 28.5626 Anisotropy = 2.5718 XX= 29.4572 YX= -2.1206 ZX= 0.6239 XY= 0.0008 YY= 27.6494 ZY= -1.7353 XZ= -0.5261 YZ= -1.0566 ZZ= 28.5813 Eigenvalues: 26.4065 29.0042 30.2771 44 H Isotropic = 28.1145 Anisotropy = 6.6466 XX= 24.4285 YX= -1.9882 ZX= -0.5489 XY= -1.3692 YY= 29.4933 ZY= 1.0513 XZ= -1.0562 YZ= 3.3201 ZZ= 30.4217 Eigenvalues: 23.9192 27.8787 32.5455 45 H Isotropic = 23.7653 Anisotropy = 7.0278 XX= 22.9716 YX= 0.9079 ZX= 3.3173 XY= 2.0390 YY= 24.9961 ZY= -3.6619 XZ= 2.8610 YZ= -4.4303 ZZ= 23.3281 Eigenvalues: 17.8464 24.9989 28.4505 46 H Isotropic = 24.8824 Anisotropy = 6.2654 XX= 23.2615 YX= 1.7788 ZX= 2.8161 XY= -0.0741 YY= 24.7562 ZY= -1.4313 XZ= 4.6807 YZ= 0.0001 ZZ= 26.6295 Eigenvalues: 20.5464 25.0415 29.0594 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.00138 -76.98719 -76.97848 -19.21890 -19.21651 Alpha occ. eigenvalues -- -19.20826 -19.20737 -19.19634 -19.19368 -19.18401 Alpha occ. eigenvalues -- -19.18242 -19.14854 -19.14817 -19.14708 -19.13344 Alpha occ. eigenvalues -- -19.11762 -19.06430 -14.41847 -14.39376 -14.32168 Alpha occ. eigenvalues -- -14.30476 -10.31088 -10.29096 -10.28148 -10.28088 Alpha occ. eigenvalues -- -10.27825 -10.27571 -10.26819 -10.26077 -10.25298 Alpha occ. eigenvalues -- -10.20583 -6.79218 -6.77981 -6.76988 -4.92598 Alpha occ. eigenvalues -- -4.92445 -4.92335 -4.91313 -4.91188 -4.91098 Alpha occ. eigenvalues -- -4.90320 -4.90210 -4.90105 -1.20271 -1.17735 Alpha occ. eigenvalues -- -1.15524 -1.14780 -1.11803 -1.11316 -1.10301 Alpha occ. eigenvalues -- -1.10044 -1.09942 -1.09349 -1.08220 -1.05960 Alpha occ. eigenvalues -- -1.05514 -1.04497 -1.03382 -1.02872 -0.95336 Alpha occ. eigenvalues -- -0.92204 -0.86046 -0.83316 -0.80621 -0.76892 Alpha occ. eigenvalues -- -0.73612 -0.70871 -0.69387 -0.68697 -0.67831 Alpha occ. eigenvalues -- -0.66052 -0.64717 -0.64284 -0.62773 -0.61143 Alpha occ. eigenvalues -- -0.60441 -0.59949 -0.58845 -0.58458 -0.56909 Alpha occ. eigenvalues -- -0.55666 -0.54924 -0.54573 -0.53983 -0.53174 Alpha occ. eigenvalues -- -0.52944 -0.51497 -0.51123 -0.50618 -0.50183 Alpha occ. eigenvalues -- -0.49767 -0.48746 -0.48181 -0.47731 -0.47111 Alpha occ. eigenvalues -- -0.46652 -0.46332 -0.44906 -0.44568 -0.43863 Alpha occ. eigenvalues -- -0.43476 -0.42448 -0.42140 -0.41982 -0.41020 Alpha occ. eigenvalues -- -0.40776 -0.40550 -0.39945 -0.39741 -0.39220 Alpha occ. eigenvalues -- -0.39059 -0.38936 -0.38839 -0.37701 -0.37152 Alpha occ. eigenvalues -- -0.36080 -0.35852 -0.35623 -0.34602 -0.34289 Alpha occ. eigenvalues -- -0.33691 -0.32694 -0.31891 -0.30584 -0.30093 Alpha occ. eigenvalues -- -0.28352 -0.27901 -0.26637 -0.22948 -0.22504 Alpha virt. eigenvalues -- -0.00932 0.00391 0.01540 0.03527 0.03843 Alpha virt. eigenvalues -- 0.05283 0.05684 0.06007 0.06360 0.07303 Alpha virt. eigenvalues -- 0.08182 0.09114 0.09819 0.10552 0.10932 Alpha virt. eigenvalues -- 0.11118 0.11471 0.12497 0.12755 0.13438 Alpha virt. eigenvalues -- 0.14102 0.14507 0.14742 0.15590 0.16377 Alpha virt. eigenvalues -- 0.16810 0.17878 0.17995 0.18408 0.19445 Alpha virt. eigenvalues -- 0.19568 0.20330 0.21200 0.21336 0.22160 Alpha virt. eigenvalues -- 0.22848 0.23769 0.24889 0.25371 0.26701 Alpha virt. eigenvalues -- 0.27022 0.28560 0.28914 0.30042 0.32470 Alpha virt. eigenvalues -- 0.35887 0.37067 0.37758 0.39252 0.40424 Alpha virt. eigenvalues -- 0.40750 0.41367 0.43253 0.43853 0.46355 Alpha virt. eigenvalues -- 0.47023 0.47869 0.49984 0.51364 0.51748 Alpha virt. eigenvalues -- 0.53951 0.55250 0.55833 0.56444 0.58956 Alpha virt. eigenvalues -- 0.60818 0.63394 0.64414 0.64658 0.65835 Alpha virt. eigenvalues -- 0.67596 0.68472 0.69125 0.71262 0.71582 Alpha virt. eigenvalues -- 0.72377 0.73657 0.74333 0.75931 0.76632 Alpha virt. eigenvalues -- 0.77000 0.77499 0.78473 0.79088 0.79536 Alpha virt. eigenvalues -- 0.80975 0.81433 0.82616 0.84007 0.86465 Alpha virt. eigenvalues -- 0.87105 0.87554 0.87738 0.89165 0.89570 Alpha virt. eigenvalues -- 0.90306 0.90538 0.90578 0.92020 0.93079 Alpha virt. eigenvalues -- 0.94355 0.94981 0.96607 0.97991 0.98483 Alpha virt. eigenvalues -- 0.99527 1.00794 1.01304 1.01707 1.02197 Alpha virt. eigenvalues -- 1.03356 1.03750 1.04243 1.04838 1.06267 Alpha virt. eigenvalues -- 1.07330 1.07963 1.09435 1.11520 1.12718 Alpha virt. eigenvalues -- 1.14323 1.16078 1.18481 1.21088 1.22989 Alpha virt. eigenvalues -- 1.26634 1.27459 1.29522 1.31485 1.35277 Alpha virt. eigenvalues -- 1.37738 1.40307 1.41168 1.41302 1.42239 Alpha virt. eigenvalues -- 1.42739 1.44160 1.45092 1.45355 1.46352 Alpha virt. eigenvalues -- 1.47983 1.48914 1.49732 1.51280 1.52032 Alpha virt. eigenvalues -- 1.52846 1.53300 1.53575 1.55297 1.55561 Alpha virt. eigenvalues -- 1.56238 1.57043 1.57452 1.58592 1.59690 Alpha virt. eigenvalues -- 1.59975 1.61225 1.61913 1.62392 1.63210 Alpha virt. eigenvalues -- 1.63942 1.64480 1.64724 1.67184 1.68366 Alpha virt. eigenvalues -- 1.68963 1.70035 1.70934 1.71555 1.72213 Alpha virt. eigenvalues -- 1.74200 1.74988 1.75847 1.78733 1.79495 Alpha virt. eigenvalues -- 1.79750 1.82760 1.83749 1.88597 1.91733 Alpha virt. eigenvalues -- 1.92657 1.93440 1.96379 1.98175 2.02495 Alpha virt. eigenvalues -- 2.02972 2.03953 2.05273 2.05783 2.06491 Alpha virt. eigenvalues -- 2.06610 2.07953 2.08372 2.09758 2.10308 Alpha virt. eigenvalues -- 2.11126 2.13255 2.14827 2.16153 2.17423 Alpha virt. eigenvalues -- 2.18226 2.19882 2.20812 2.21501 2.23812 Alpha virt. eigenvalues -- 2.25095 2.27011 2.28455 2.32954 2.36014 Alpha virt. eigenvalues -- 2.37847 2.40177 2.43555 2.46368 2.47727 Alpha virt. eigenvalues -- 2.50227 2.56481 2.57281 2.59910 2.61183 Alpha virt. eigenvalues -- 2.63437 2.65326 2.68524 2.70865 2.71922 Alpha virt. eigenvalues -- 2.72192 2.73578 2.73952 2.74956 2.75510 Alpha virt. eigenvalues -- 2.79151 2.80437 2.81197 2.82785 2.84623 Alpha virt. eigenvalues -- 2.86542 2.87494 2.92347 2.98736 3.00227 Alpha virt. eigenvalues -- 3.03318 3.05619 3.11271 3.16507 3.20121 Alpha virt. eigenvalues -- 3.22231 3.24068 3.24310 3.28232 3.35080 Alpha virt. eigenvalues -- 3.37061 3.42292 3.58027 3.67015 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.250618 2 P 1.251670 3 P 1.211180 4 O -0.608103 5 O -0.603483 6 O -0.563890 7 O -0.480292 8 O -0.504731 9 O -0.483695 10 O -0.464977 11 O -0.459754 12 O -0.455636 13 O -0.526455 14 O -0.563903 15 O -0.476696 16 O -0.525709 17 O -0.480575 18 N -0.842156 19 N -0.775577 20 N -0.591979 21 N -0.563814 22 C -0.042510 23 C 0.347216 24 C 0.023450 25 C 0.075321 26 C 0.022762 27 C 0.761139 28 C 0.626980 29 C 0.070374 30 C 0.392379 31 C 0.354817 32 H 0.320002 33 H 0.313208 34 H 0.318258 35 H 0.312749 36 H 0.271520 37 H 0.267941 38 H 0.277998 39 H 0.197290 40 H 0.193060 41 H 0.221866 42 H 0.211880 43 H 0.170862 44 H 0.170974 45 H 0.192651 46 H 0.185767 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.250618 2 P 1.251670 3 P 1.211180 4 O -0.608103 5 O -0.603483 6 O -0.563890 7 O -0.160290 8 O -0.191523 9 O -0.170945 10 O -0.146719 11 O -0.188234 12 O -0.187695 13 O -0.526455 14 O -0.563903 15 O -0.476696 16 O -0.525709 17 O -0.480575 18 N -0.842156 19 N -0.497579 20 N -0.591979 21 N -0.563814 22 C 0.347840 23 C 0.569083 24 C 0.235329 25 C 0.246183 26 C 0.193737 27 C 0.761139 28 C 0.626980 29 C 0.070374 30 C 0.585030 31 C 0.540584 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 17651.0308 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3621 Y= 9.4598 Z= -0.4440 Tot= 11.9952 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H15N4O14P3\MILO\20-Dec-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\ITP_3381\\0,1\P, 0,-0.7118050443,0.3825461626,2.9912212655\P,0,-1.9303834096,1.38679735 14,0.5848806844\P,0,0.5459672753,1.4257840039,5.2172224919\O,0,-0.7027 626717,0.5950151556,1.4111857568\O,0,0.3601196056,1.4642961561,3.56935 96699\O,0,-1.7912911456,0.6903845536,-0.8507688734\O,0,-0.0214654656,- 1.0314709342,3.1557527397\O,0,-3.2451419546,0.6945901009,1.1442410061\ O,0,-0.7491906465,2.1627795074,5.7614772142\O,0,1.6726966683,2.5088584 187,5.4994264696\O,0,1.9745508612,1.029355561,-5.064401897\O,0,1.89428 8959,2.9516355431,-3.1716375439\O,0,0.8341276393,0.4595376016,-1.69122 18845\O,0,-2.0530463566,0.6084192712,3.6158977473\O,0,-1.7771669192,2. 8512464601,0.6140050047\O,0,0.8243502708,0.0237647254,5.6256642633\O,0 ,0.3687981617,-5.7313831115,-3.4677472816\N,0,1.6532004976,-1.34152082 ,-2.9281597515\N,0,-0.5164684752,-2.0560285906,-1.9382630981\N,0,-1.04 09758853,-4.3575671734,-2.2651218626\N,0,2.2458683512,-3.3338833104,-3 .8045582013\C,0,-1.3540451867,1.47750704,-1.9891131891\C,0,1.665442217 2,0.1018522785,-2.7844234282\C,0,0.1567657273,1.7043443521,-1.97164847 07\C,0,1.0855012062,0.8691785901,-3.9920954773\C,0,0.7070187787,2.2009 677883,-3.3300137517\C,0,0.6499871562,-2.234178548,-2.6362727602\C,0,0 .1478555981,-4.6219640097,-3.0185594543\C,0,1.0198080961,-3.4536745416 ,-3.174580286\C,0,-1.2891868419,-3.1902913653,-1.7834658203\C,0,2.5931 181394,-2.0863570892,-3.6433629459\H,0,0.3701086285,-1.1025882042,4.06 23807584\H,0,-3.2378476433,0.6703836469,2.1331287817\H,0,2.5303152197, 2.0893073144,5.6856749499\H,0,-1.5556463015,1.8041881918,5.3280085088\ H,0,1.9772621508,0.205868181,-5.5777157107\H,0,1.6655566516,3.81331040 9,-2.7899259285\H,0,-0.6996354992,-1.2093729363,-1.4107608446\H,0,-1.8 800811951,2.43609964,-1.9961550895\H,0,-1.6664478891,0.886733885,-2.85 31159842\H,0,2.7029694205,0.417059087,-2.621871801\H,0,0.4095007022,2. 4073011944,-1.1706580209\H,0,0.1602144636,0.3613974555,-4.3047617747\H ,0,-0.0460852026,2.7498452917,-3.9133997772\H,0,-2.1931891789,-3.02638 99319,-1.1966395273\H,0,3.5104265402,-1.6275957747,-3.9899803984\\Vers ion=IA64L-G03RevC.02\State=1-A\HF=-2670.543057\RMSD=2.839e-09\Dipole=0 .1585515,4.5151661,1.3636877\PG=C01 [X(C10H15N4O14P3)]\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 3 minutes 26.1 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:20:34 2006.