Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-18349.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 18350. 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 24-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- guanosine_3677 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.5504 2.5056 3.0807 O 1.5592 1.2824 -2.4098 O 0.8075 3.5901 -1.2109 O 0.6591 0.902 1.0388 O 0.1774 -5.3331 -0.2165 N -3.0737 -2.3161 -0.2785 N 1.4091 -1.0034 -0.1091 N -0.9719 -1.5966 -0.0301 N -1.4107 -3.8115 -0.2546 N 2.1548 -3.12 -0.1892 C -0.8369 2.7074 1.7011 C 1.3951 0.4324 -0.0939 C 0.361 2.285 0.822 C 0.6906 1.1091 -1.2919 C 0.1465 2.4307 -0.7052 C -1.8285 -2.5837 -0.1808 C 0.346 -1.8277 -0.0837 C -0.1386 -4.1537 -0.202 C 0.816 -3.1428 -0.1565 C 2.4879 -1.8166 -0.1612 H -1.3663 2.7757 3.5523 H 1.8425 0.379 -2.6622 H 0.4037 4.3454 -0.7337 H -3.3745 -1.4407 -0.1418 H -3.6863 -2.9859 -0.5047 H -1.2838 -0.7235 0.102 H -1.0629 3.7643 1.5459 H -1.7219 2.1204 1.4465 H 2.4216 0.815 -0.024 H 1.2343 2.8675 1.1379 H -0.1518 0.5037 -1.6389 H -0.9127 2.5352 -0.961 H 3.4586 -1.4956 -0.187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.4234 estimate D2E/DX2 ! ! R2 R(1,21) 0.9803 estimate D2E/DX2 ! ! R3 R(2,14) 1.4263 estimate D2E/DX2 ! ! R4 R(2,22) 0.9798 estimate D2E/DX2 ! ! R5 R(3,15) 1.4272 estimate D2E/DX2 ! ! R6 R(3,23) 0.9804 estimate D2E/DX2 ! ! R7 R(4,12) 1.4301 estimate D2E/DX2 ! ! R8 R(4,13) 1.4313 estimate D2E/DX2 ! ! R9 R(5,18) 1.2211 estimate D2E/DX2 ! ! R10 R(6,16) 1.2774 estimate D2E/DX2 ! ! R11 R(6,24) 0.9357 estimate D2E/DX2 ! ! R12 R(6,25) 0.9355 estimate D2E/DX2 ! ! R13 R(7,12) 1.4359 estimate D2E/DX2 ! ! R14 R(7,17) 1.3455 estimate D2E/DX2 ! ! R15 R(7,20) 1.352 estimate D2E/DX2 ! ! R16 R(8,16) 1.3156 estimate D2E/DX2 ! ! R17 R(8,17) 1.3391 estimate D2E/DX2 ! ! R18 R(8,26) 0.9365 estimate D2E/DX2 ! ! R19 R(9,16) 1.299 estimate D2E/DX2 ! ! R20 R(9,18) 1.3184 estimate D2E/DX2 ! ! R21 R(10,19) 1.3394 estimate D2E/DX2 ! ! R22 R(10,20) 1.3456 estimate D2E/DX2 ! ! R23 R(11,13) 1.5447 estimate D2E/DX2 ! ! R24 R(11,27) 1.0919 estimate D2E/DX2 ! ! R25 R(11,28) 1.0921 estimate D2E/DX2 ! ! R26 R(12,14) 1.5458 estimate D2E/DX2 ! ! R27 R(12,29) 1.0977 estimate D2E/DX2 ! ! R28 R(13,15) 1.5491 estimate D2E/DX2 ! ! R29 R(13,30) 1.0962 estimate D2E/DX2 ! ! R30 R(14,15) 1.545 estimate D2E/DX2 ! ! R31 R(14,31) 1.0939 estimate D2E/DX2 ! ! R32 R(15,32) 1.0946 estimate D2E/DX2 ! ! R33 R(17,19) 1.3985 estimate D2E/DX2 ! ! R34 R(18,19) 1.3911 estimate D2E/DX2 ! ! R35 R(20,33) 1.0227 estimate D2E/DX2 ! ! A1 A(11,1,21) 105.0509 estimate D2E/DX2 ! ! A2 A(14,2,22) 105.4237 estimate D2E/DX2 ! ! A3 A(15,3,23) 105.2251 estimate D2E/DX2 ! ! A4 A(12,4,13) 107.7284 estimate D2E/DX2 ! ! A5 A(16,6,24) 119.8813 estimate D2E/DX2 ! ! A6 A(16,6,25) 120.4555 estimate D2E/DX2 ! ! A7 A(24,6,25) 119.6493 estimate D2E/DX2 ! ! A8 A(12,7,17) 127.2058 estimate D2E/DX2 ! ! A9 A(12,7,20) 127.5619 estimate D2E/DX2 ! ! A10 A(17,7,20) 105.2308 estimate D2E/DX2 ! ! A11 A(16,8,17) 120.4464 estimate D2E/DX2 ! ! A12 A(16,8,26) 119.9213 estimate D2E/DX2 ! ! A13 A(17,8,26) 119.6251 estimate D2E/DX2 ! ! A14 A(16,9,18) 123.6003 estimate D2E/DX2 ! ! A15 A(19,10,20) 105.2732 estimate D2E/DX2 ! ! A16 A(1,11,13) 110.8993 estimate D2E/DX2 ! ! A17 A(1,11,27) 108.4608 estimate D2E/DX2 ! ! A18 A(1,11,28) 108.2322 estimate D2E/DX2 ! ! A19 A(13,11,27) 110.1393 estimate D2E/DX2 ! ! A20 A(13,11,28) 110.4126 estimate D2E/DX2 ! ! A21 A(27,11,28) 108.6277 estimate D2E/DX2 ! ! A22 A(4,12,7) 109.9825 estimate D2E/DX2 ! ! A23 A(4,12,14) 103.6231 estimate D2E/DX2 ! ! A24 A(4,12,29) 108.4437 estimate D2E/DX2 ! ! A25 A(7,12,14) 115.7195 estimate D2E/DX2 ! ! A26 A(7,12,29) 109.8808 estimate D2E/DX2 ! ! A27 A(14,12,29) 108.8419 estimate D2E/DX2 ! ! A28 A(4,13,11) 109.8483 estimate D2E/DX2 ! ! A29 A(4,13,15) 105.6084 estimate D2E/DX2 ! ! A30 A(4,13,30) 107.6901 estimate D2E/DX2 ! ! A31 A(11,13,15) 115.3385 estimate D2E/DX2 ! ! A32 A(11,13,30) 107.9672 estimate D2E/DX2 ! ! A33 A(15,13,30) 110.1471 estimate D2E/DX2 ! ! A34 A(2,14,12) 112.5251 estimate D2E/DX2 ! ! A35 A(2,14,15) 114.0911 estimate D2E/DX2 ! ! A36 A(2,14,31) 106.715 estimate D2E/DX2 ! ! A37 A(12,14,15) 103.9265 estimate D2E/DX2 ! ! A38 A(12,14,31) 110.7658 estimate D2E/DX2 ! ! A39 A(15,14,31) 108.8254 estimate D2E/DX2 ! ! A40 A(3,15,13) 111.1991 estimate D2E/DX2 ! ! A41 A(3,15,14) 113.4066 estimate D2E/DX2 ! ! A42 A(3,15,32) 106.7261 estimate D2E/DX2 ! ! A43 A(13,15,14) 104.1917 estimate D2E/DX2 ! ! A44 A(13,15,32) 111.9224 estimate D2E/DX2 ! ! A45 A(14,15,32) 109.4932 estimate D2E/DX2 ! ! A46 A(6,16,8) 119.0966 estimate D2E/DX2 ! ! A47 A(6,16,9) 120.4763 estimate D2E/DX2 ! ! A48 A(8,16,9) 120.4143 estimate D2E/DX2 ! ! A49 A(7,17,8) 132.2725 estimate D2E/DX2 ! ! A50 A(7,17,19) 108.0348 estimate D2E/DX2 ! ! A51 A(8,17,19) 119.6793 estimate D2E/DX2 ! ! A52 A(5,18,9) 119.9954 estimate D2E/DX2 ! ! A53 A(5,18,19) 121.6464 estimate D2E/DX2 ! ! A54 A(9,18,19) 118.3468 estimate D2E/DX2 ! ! A55 A(10,19,17) 108.7354 estimate D2E/DX2 ! ! A56 A(10,19,18) 134.2244 estimate D2E/DX2 ! ! A57 A(17,19,18) 117.0289 estimate D2E/DX2 ! ! A58 A(7,20,10) 112.7 estimate D2E/DX2 ! ! A59 A(7,20,33) 124.7182 estimate D2E/DX2 ! ! A60 A(10,20,33) 122.579 estimate D2E/DX2 ! ! D1 D(21,1,11,13) -178.56 estimate D2E/DX2 ! ! D2 D(21,1,11,27) 60.3744 estimate D2E/DX2 ! ! D3 D(21,1,11,28) -57.3043 estimate D2E/DX2 ! ! D4 D(22,2,14,12) 60.562 estimate D2E/DX2 ! ! D5 D(22,2,14,15) 178.6518 estimate D2E/DX2 ! ! D6 D(22,2,14,31) -61.1268 estimate D2E/DX2 ! ! D7 D(23,3,15,13) -60.3285 estimate D2E/DX2 ! ! D8 D(23,3,15,14) -177.3571 estimate D2E/DX2 ! ! D9 D(23,3,15,32) 61.9947 estimate D2E/DX2 ! ! D10 D(13,4,12,7) -164.4826 estimate D2E/DX2 ! ! D11 D(13,4,12,14) -40.2012 estimate D2E/DX2 ! ! D12 D(13,4,12,29) 75.3379 estimate D2E/DX2 ! ! D13 D(12,4,13,11) 158.9673 estimate D2E/DX2 ! ! D14 D(12,4,13,15) 33.9896 estimate D2E/DX2 ! ! D15 D(12,4,13,30) -83.6865 estimate D2E/DX2 ! ! D16 D(24,6,16,8) -7.2085 estimate D2E/DX2 ! ! D17 D(24,6,16,9) 174.0854 estimate D2E/DX2 ! ! D18 D(25,6,16,8) 171.4296 estimate D2E/DX2 ! ! D19 D(25,6,16,9) -7.2765 estimate D2E/DX2 ! ! D20 D(17,7,12,4) 55.2125 estimate D2E/DX2 ! ! D21 D(17,7,12,14) -61.7454 estimate D2E/DX2 ! ! D22 D(17,7,12,29) 174.518 estimate D2E/DX2 ! ! D23 D(20,7,12,4) -125.2883 estimate D2E/DX2 ! ! D24 D(20,7,12,14) 117.7538 estimate D2E/DX2 ! ! D25 D(20,7,12,29) -5.9828 estimate D2E/DX2 ! ! D26 D(12,7,17,8) -0.5338 estimate D2E/DX2 ! ! D27 D(12,7,17,19) 178.0914 estimate D2E/DX2 ! ! D28 D(20,7,17,8) 179.8776 estimate D2E/DX2 ! ! D29 D(20,7,17,19) -1.4971 estimate D2E/DX2 ! ! D30 D(12,7,20,10) -178.6973 estimate D2E/DX2 ! ! D31 D(12,7,20,33) 0.7049 estimate D2E/DX2 ! ! D32 D(17,7,20,10) 0.8893 estimate D2E/DX2 ! ! D33 D(17,7,20,33) -179.7085 estimate D2E/DX2 ! ! D34 D(17,8,16,6) -172.0526 estimate D2E/DX2 ! ! D35 D(17,8,16,9) 6.6543 estimate D2E/DX2 ! ! D36 D(26,8,16,6) 6.9652 estimate D2E/DX2 ! ! D37 D(26,8,16,9) -174.3279 estimate D2E/DX2 ! ! D38 D(16,8,17,7) 171.6185 estimate D2E/DX2 ! ! D39 D(16,8,17,19) -6.8769 estimate D2E/DX2 ! ! D40 D(26,8,17,7) -7.4022 estimate D2E/DX2 ! ! D41 D(26,8,17,19) 174.1024 estimate D2E/DX2 ! ! D42 D(18,9,16,6) 177.8919 estimate D2E/DX2 ! ! D43 D(18,9,16,8) -0.7971 estimate D2E/DX2 ! ! D44 D(16,9,18,5) 176.668 estimate D2E/DX2 ! ! D45 D(16,9,18,19) -4.5425 estimate D2E/DX2 ! ! D46 D(20,10,19,17) -1.0583 estimate D2E/DX2 ! ! D47 D(20,10,19,18) 177.6377 estimate D2E/DX2 ! ! D48 D(19,10,20,7) 0.1191 estimate D2E/DX2 ! ! D49 D(19,10,20,33) -179.2978 estimate D2E/DX2 ! ! D50 D(1,11,13,4) 59.4348 estimate D2E/DX2 ! ! D51 D(1,11,13,15) 178.6067 estimate D2E/DX2 ! ! D52 D(1,11,13,30) -57.7385 estimate D2E/DX2 ! ! D53 D(27,11,13,4) 179.5052 estimate D2E/DX2 ! ! D54 D(27,11,13,15) -61.3229 estimate D2E/DX2 ! ! D55 D(27,11,13,30) 62.3319 estimate D2E/DX2 ! ! D56 D(28,11,13,4) -60.5285 estimate D2E/DX2 ! ! D57 D(28,11,13,15) 58.6434 estimate D2E/DX2 ! ! D58 D(28,11,13,30) -177.7017 estimate D2E/DX2 ! ! D59 D(4,12,14,2) 153.5984 estimate D2E/DX2 ! ! D60 D(4,12,14,15) 29.6723 estimate D2E/DX2 ! ! D61 D(4,12,14,31) -87.0443 estimate D2E/DX2 ! ! D62 D(7,12,14,2) -85.9354 estimate D2E/DX2 ! ! D63 D(7,12,14,15) 150.1385 estimate D2E/DX2 ! ! D64 D(7,12,14,31) 33.4219 estimate D2E/DX2 ! ! D65 D(29,12,14,2) 38.3423 estimate D2E/DX2 ! ! D66 D(29,12,14,15) -85.5838 estimate D2E/DX2 ! ! D67 D(29,12,14,31) 157.6996 estimate D2E/DX2 ! ! D68 D(4,13,15,3) -135.9037 estimate D2E/DX2 ! ! D69 D(4,13,15,14) -13.3844 estimate D2E/DX2 ! ! D70 D(4,13,15,32) 104.832 estimate D2E/DX2 ! ! D71 D(11,13,15,3) 102.6069 estimate D2E/DX2 ! ! D72 D(11,13,15,14) -134.8738 estimate D2E/DX2 ! ! D73 D(11,13,15,32) -16.6574 estimate D2E/DX2 ! ! D74 D(30,13,15,3) -19.8917 estimate D2E/DX2 ! ! D75 D(30,13,15,14) 102.6276 estimate D2E/DX2 ! ! D76 D(30,13,15,32) -139.156 estimate D2E/DX2 ! ! D77 D(2,14,15,3) -11.604 estimate D2E/DX2 ! ! D78 D(2,14,15,13) -132.6621 estimate D2E/DX2 ! ! D79 D(2,14,15,32) 107.4676 estimate D2E/DX2 ! ! D80 D(12,14,15,3) 111.2994 estimate D2E/DX2 ! ! D81 D(12,14,15,13) -9.7587 estimate D2E/DX2 ! ! D82 D(12,14,15,32) -129.629 estimate D2E/DX2 ! ! D83 D(31,14,15,3) -130.6359 estimate D2E/DX2 ! ! D84 D(31,14,15,13) 108.3059 estimate D2E/DX2 ! ! D85 D(31,14,15,32) -11.5643 estimate D2E/DX2 ! ! D86 D(7,17,19,10) 1.6459 estimate D2E/DX2 ! ! D87 D(7,17,19,18) -177.3051 estimate D2E/DX2 ! ! D88 D(8,17,19,10) -179.5249 estimate D2E/DX2 ! ! D89 D(8,17,19,18) 1.5241 estimate D2E/DX2 ! ! D90 D(5,18,19,10) 4.1366 estimate D2E/DX2 ! ! D91 D(5,18,19,17) -177.2497 estimate D2E/DX2 ! ! D92 D(9,18,19,10) -174.6319 estimate D2E/DX2 ! ! D93 D(9,18,19,17) 3.9818 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 198 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.007680 0.000000 3 O 4.630104 2.707008 0.000000 4 O 2.864224 3.584372 3.508426 0.000000 5 O 8.535012 7.105264 9.000520 6.378423 0.000000 6 N 6.395315 6.241426 7.128554 5.101494 4.435739 7 N 5.131037 3.246634 4.761946 2.347493 4.502768 8 N 5.165538 4.511993 5.609136 3.169497 3.913703 9 N 7.195144 6.277978 7.785795 5.307922 2.199723 10 N 7.046824 4.966581 6.919865 4.463360 2.967940 11 C 1.423412 4.967033 3.458750 2.436417 8.328003 12 C 4.261598 2.472412 3.400593 1.430115 5.893964 13 C 2.445616 3.589627 2.456691 1.431277 7.690750 14 C 4.754989 1.426254 2.485073 2.340095 6.551473 15 C 3.850236 2.493988 1.427187 2.375125 7.779227 16 C 6.178341 5.602828 6.791569 4.452604 3.403544 17 C 5.440078 4.068823 5.553028 2.968046 3.511964 18 C 7.435857 6.108035 7.866347 5.266499 1.221086 19 C 6.652138 5.021165 6.814967 4.220636 2.282285 20 C 6.198596 3.939859 5.758300 3.489312 4.207997 21 H 0.980333 6.806991 5.298748 3.732382 9.074112 22 H 6.574899 0.979845 3.672691 3.920633 6.432891 23 H 4.341062 3.677834 0.980435 3.881235 9.694951 24 H 5.825232 6.074578 6.628804 4.811651 5.269948 25 H 7.269493 7.025885 7.996045 6.031638 4.529965 26 H 4.453944 4.291319 4.970351 2.700871 4.846128 27 H 2.050023 5.355632 3.335969 3.378638 9.349176 28 H 2.047291 5.132145 3.952171 2.705527 7.869407 29 H 4.618449 2.579581 3.422752 2.059980 6.547719 30 H 2.662818 3.899266 2.494227 2.050333 8.378620 31 H 5.142092 2.031793 3.260262 2.826001 6.016629 32 H 4.058014 3.127110 2.033311 3.022763 7.978267 33 H 6.539078 4.033094 5.825895 3.884362 5.049114 6 7 8 9 10 6 N 0.000000 7 N 4.674117 0.000000 8 N 2.235385 2.455054 0.000000 9 N 2.236596 3.982194 2.269081 0.000000 10 N 5.290694 2.245547 3.481711 3.632525 0.000000 11 C 5.844454 4.700146 4.641088 6.830085 6.817778 12 C 5.249619 1.435949 3.118269 5.090091 3.633975 13 C 5.846228 3.574778 4.191601 6.439356 5.783967 14 C 5.189309 2.525453 3.417142 5.450115 4.609242 15 C 5.751858 3.707093 4.233878 6.449261 5.925352 16 C 1.277372 3.603407 1.315614 1.299037 4.019250 17 C 3.459889 1.345473 1.339082 2.655309 2.225517 18 C 3.463732 3.511182 2.694940 1.318372 2.515628 19 C 3.978452 2.220596 2.367129 2.327010 1.339393 20 C 5.585217 1.351968 3.469266 4.380346 1.345582 21 H 6.596717 5.948974 5.666229 7.608263 7.820246 22 H 6.092176 2.935504 4.330334 5.825817 4.296075 23 H 7.528287 5.478195 6.139600 8.369982 7.687329 24 H 0.935678 4.803658 2.410242 3.080572 5.778880 25 H 0.935456 5.481780 3.085995 2.433623 5.851151 26 H 2.425881 2.715625 0.936502 3.111111 4.201426 27 H 6.659055 5.619677 5.588498 7.794582 7.794726 28 H 4.948285 4.688409 4.069267 6.178837 6.720574 29 H 6.329840 2.083021 4.163135 6.012005 3.947493 30 H 6.887290 4.070557 5.114658 7.317385 6.201506 31 H 4.282460 2.654816 2.769849 4.703410 4.533568 32 H 5.354516 4.317196 4.235782 6.405280 6.479700 33 H 6.584264 2.109213 4.434428 5.392406 2.082925 11 12 13 14 15 11 C 0.000000 12 C 3.657796 0.000000 13 C 1.544734 2.310922 0.000000 14 C 3.721004 1.545784 2.441301 0.000000 15 C 2.614176 2.434316 1.549057 1.544956 0.000000 16 C 5.702680 4.415428 5.431736 4.606211 5.414779 17 C 5.015167 2.491740 4.211273 3.194259 4.308136 18 C 7.154307 4.836965 6.538733 5.438062 6.609752 19 C 6.356697 3.622338 5.534031 4.402671 5.640320 20 C 5.915153 2.501348 4.723718 3.615037 4.880333 21 H 1.926622 5.139179 3.267857 5.520386 4.531434 22 H 5.624857 2.607524 4.238788 1.933298 3.303897 23 H 3.185967 4.087027 2.582106 3.296595 1.932108 24 H 5.200233 5.124440 5.363181 4.934496 5.263326 25 H 6.737826 6.137928 6.776663 6.045326 6.638532 26 H 3.811550 2.924207 3.503547 3.033090 3.556165 27 H 1.091879 4.453343 2.177120 4.263562 2.882462 28 H 1.092069 3.864953 2.180726 3.787046 2.866534 29 H 4.144270 1.097712 2.668837 2.165739 2.872386 30 H 2.152370 2.733661 1.096244 3.048198 2.184290 31 H 4.059711 2.187466 3.080913 1.093872 2.161968 32 H 2.668740 3.240304 2.205448 2.171135 1.094650 33 H 6.299321 2.825577 4.990605 3.958168 5.162787 16 17 18 19 20 16 C 0.000000 17 C 2.304217 0.000000 18 C 2.306753 2.378888 0.000000 19 C 2.703066 1.398459 1.391133 0.000000 20 C 4.384078 2.143330 3.515993 2.134029 0.000000 21 H 6.547735 6.110954 7.976127 7.317532 7.052245 22 H 5.330214 3.709137 5.524736 4.442444 3.390015 23 H 7.300743 6.207495 8.532965 7.521721 6.530076 24 H 1.923041 3.741025 4.223155 4.523013 5.874471 25 H 1.928237 4.216410 3.747207 4.518469 6.293330 26 H 1.958831 1.977370 3.629073 3.213875 3.935716 27 H 6.623046 5.992584 8.161140 7.357748 6.831458 28 H 4.978757 4.712241 6.677479 6.059028 5.983902 29 H 5.444180 3.360884 5.592342 4.273136 2.636008 30 H 6.390250 4.932169 7.278560 6.162317 5.019957 31 H 3.803869 2.846380 4.874036 4.053530 3.812533 32 H 5.258378 4.624811 6.776186 5.989600 5.580495 33 H 5.397909 3.131971 4.472758 3.114086 1.022724 21 22 23 24 25 21 H 0.000000 22 H 7.393279 0.000000 23 H 4.895575 4.639136 0.000000 24 H 5.954601 6.072958 6.935712 0.000000 25 H 7.418739 6.822389 8.398125 1.617578 0.000000 26 H 4.914853 4.316255 5.407384 2.223700 3.355376 27 H 2.257216 6.132676 2.772214 5.940021 7.526778 28 H 2.233890 5.711290 3.771216 4.234999 5.808644 29 H 5.566188 2.735974 4.127871 6.220678 7.210018 30 H 3.549771 4.582936 2.525267 6.437333 7.821300 31 H 5.795304 2.244978 3.985803 4.050654 5.094743 32 H 4.542408 3.890297 2.249755 4.747560 6.195451 33 H 7.450237 3.500360 6.614271 6.833470 7.305582 26 27 28 29 30 26 H 0.000000 27 H 4.719533 0.000000 28 H 3.176063 1.773857 0.000000 29 H 4.014081 4.827494 4.586396 0.000000 30 H 4.506573 2.499568 3.064720 2.640540 0.000000 31 H 2.412090 4.648071 3.820815 3.054046 3.901210 32 H 3.447725 2.796032 2.573503 3.867120 3.020830 33 H 4.813524 7.149367 6.525439 2.537875 5.073412 31 32 33 31 H 0.000000 32 H 2.272776 0.000000 33 H 4.374952 5.996223 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.198408 2.239040 -1.992506 2 8 0 -1.667805 -2.319819 1.608366 3 8 0 -4.001014 -1.005928 1.211221 4 8 0 -1.526640 0.136633 -0.998096 5 8 0 4.815130 -0.253316 -0.437578 6 7 0 2.110837 2.647453 1.549410 7 7 0 0.402975 -1.138149 -0.595303 8 7 0 1.191480 0.958318 0.409871 9 7 0 3.447376 1.161354 0.545650 10 7 0 2.445085 -1.894617 -1.143045 11 6 0 -3.247829 1.821855 -0.632500 12 6 0 -1.021536 -1.073084 -0.426532 13 6 0 -2.852883 0.334564 -0.497640 14 6 0 -1.522248 -1.022019 1.035018 15 6 0 -2.839456 -0.219244 0.948975 16 6 0 2.259007 1.600632 0.832550 17 6 0 1.310914 -0.224614 -0.206205 18 6 0 3.671323 0.066694 -0.154117 19 6 0 2.581251 -0.711694 -0.529754 20 6 0 1.120539 -2.130229 -1.168625 21 1 0 -3.438351 3.189415 -1.976134 22 1 0 -0.773251 -2.718706 1.580821 23 1 0 -4.758665 -0.396893 1.083575 24 1 0 1.256136 3.004238 1.682387 25 1 0 2.849245 3.050139 1.958891 26 1 0 0.340446 1.322466 0.551903 27 1 0 -4.262468 1.976653 -0.260016 28 1 0 -2.565260 2.450881 -0.057139 29 1 0 -1.496806 -1.922154 -0.934636 30 1 0 -3.535561 -0.254476 -1.121126 31 1 0 -0.816706 -0.475836 1.667829 32 1 0 -2.827597 0.583013 1.693623 33 1 0 0.719963 -2.979296 -1.574321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5606054 0.2199184 0.1941203 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1666.9351531118 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1038.63584934 A.U. after 17 cycles Convg = 0.4646D-08 -V/T = 2.0073 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19525 -19.18052 -19.17901 -19.17453 -19.05067 Alpha occ. eigenvalues -- -14.42734 -14.40671 -14.37106 -14.31851 -14.28266 Alpha occ. eigenvalues -- -10.31759 -10.30693 -10.28242 -10.28145 -10.27686 Alpha occ. eigenvalues -- -10.27402 -10.26840 -10.24422 -10.23032 -10.19057 Alpha occ. eigenvalues -- -1.10244 -1.07675 -1.05639 -1.04850 -1.04311 Alpha occ. eigenvalues -- -1.03897 -0.98314 -0.96997 -0.90680 -0.88343 Alpha occ. eigenvalues -- -0.80559 -0.79457 -0.77587 -0.71752 -0.68566 Alpha occ. eigenvalues -- -0.67702 -0.65350 -0.64587 -0.62822 -0.60849 Alpha occ. eigenvalues -- -0.59201 -0.57896 -0.57123 -0.53873 -0.53758 Alpha occ. eigenvalues -- -0.53321 -0.52061 -0.50939 -0.49635 -0.49334 Alpha occ. eigenvalues -- -0.47693 -0.47090 -0.45758 -0.44903 -0.44282 Alpha occ. eigenvalues -- -0.43469 -0.41344 -0.40519 -0.37945 -0.37505 Alpha occ. eigenvalues -- -0.37061 -0.36043 -0.35146 -0.34410 -0.31432 Alpha occ. eigenvalues -- -0.30340 -0.29927 -0.29559 -0.28122 -0.26925 Alpha occ. eigenvalues -- -0.24783 -0.23505 -0.20185 -0.19544 Alpha virt. eigenvalues -- -0.00163 0.00748 0.01587 0.02493 0.04316 Alpha virt. eigenvalues -- 0.04838 0.05327 0.07114 0.07298 0.09442 Alpha virt. eigenvalues -- 0.10825 0.11920 0.12532 0.12784 0.13519 Alpha virt. eigenvalues -- 0.15005 0.15385 0.16160 0.16718 0.18694 Alpha virt. eigenvalues -- 0.19185 0.20780 0.20973 0.21620 0.22054 Alpha virt. eigenvalues -- 0.24130 0.24257 0.27426 0.28679 0.29295 Alpha virt. eigenvalues -- 0.32432 0.33119 0.34198 0.35853 0.38137 Alpha virt. eigenvalues -- 0.41010 0.42374 0.43659 0.47675 0.48480 Alpha virt. eigenvalues -- 0.49464 0.50709 0.50909 0.52555 0.53447 Alpha virt. eigenvalues -- 0.54554 0.55998 0.56573 0.57249 0.58323 Alpha virt. eigenvalues -- 0.58582 0.59043 0.59841 0.60710 0.61374 Alpha virt. eigenvalues -- 0.63219 0.64205 0.65443 0.66028 0.66557 Alpha virt. eigenvalues -- 0.67770 0.69218 0.70102 0.71010 0.71336 Alpha virt. eigenvalues -- 0.73426 0.73826 0.74982 0.75699 0.77434 Alpha virt. eigenvalues -- 0.78866 0.78991 0.80035 0.80123 0.81071 Alpha virt. eigenvalues -- 0.82409 0.82677 0.84404 0.84993 0.85470 Alpha virt. eigenvalues -- 0.86205 0.86850 0.87278 0.89317 0.89832 Alpha virt. eigenvalues -- 0.90653 0.91113 0.92681 0.93182 0.94191 Alpha virt. eigenvalues -- 0.95315 0.96164 0.97125 0.97558 0.98623 Alpha virt. eigenvalues -- 0.99902 1.00522 1.02240 1.03706 1.05091 Alpha virt. eigenvalues -- 1.05822 1.06040 1.07682 1.09268 1.10523 Alpha virt. eigenvalues -- 1.11594 1.14535 1.15658 1.16250 1.17273 Alpha virt. eigenvalues -- 1.20793 1.24042 1.24697 1.25669 1.27189 Alpha virt. eigenvalues -- 1.28064 1.29384 1.31359 1.32086 1.33657 Alpha virt. eigenvalues -- 1.35223 1.36661 1.37346 1.38793 1.41748 Alpha virt. eigenvalues -- 1.42916 1.44521 1.48112 1.49387 1.49534 Alpha virt. eigenvalues -- 1.50822 1.52203 1.52936 1.55174 1.55733 Alpha virt. eigenvalues -- 1.57691 1.59320 1.62082 1.62832 1.64238 Alpha virt. eigenvalues -- 1.64970 1.67061 1.68640 1.71510 1.71930 Alpha virt. eigenvalues -- 1.73081 1.75787 1.76527 1.77675 1.79893 Alpha virt. eigenvalues -- 1.80385 1.81424 1.83429 1.84911 1.86805 Alpha virt. eigenvalues -- 1.87360 1.88491 1.91124 1.91771 1.92838 Alpha virt. eigenvalues -- 1.93102 1.94794 1.96279 1.96430 2.00049 Alpha virt. eigenvalues -- 2.02122 2.02836 2.03342 2.04478 2.05686 Alpha virt. eigenvalues -- 2.06873 2.09518 2.10369 2.12258 2.14481 Alpha virt. eigenvalues -- 2.16472 2.17781 2.19489 2.20113 2.20715 Alpha virt. eigenvalues -- 2.21198 2.22908 2.24663 2.26658 2.27954 Alpha virt. eigenvalues -- 2.29868 2.30781 2.33773 2.35618 2.35965 Alpha virt. eigenvalues -- 2.36948 2.37307 2.40758 2.42514 2.42979 Alpha virt. eigenvalues -- 2.43541 2.45513 2.48980 2.49987 2.51542 Alpha virt. eigenvalues -- 2.52725 2.54259 2.55156 2.55734 2.57524 Alpha virt. eigenvalues -- 2.58079 2.59349 2.61365 2.62987 2.68887 Alpha virt. eigenvalues -- 2.71151 2.74211 2.76729 2.77180 2.77608 Alpha virt. eigenvalues -- 2.78681 2.79156 2.81058 2.82192 2.85062 Alpha virt. eigenvalues -- 2.87440 2.88813 2.97212 2.98540 2.99238 Alpha virt. eigenvalues -- 3.04024 3.07529 3.10468 3.19683 3.27323 Alpha virt. eigenvalues -- 3.44605 3.64426 3.66441 3.73605 3.88874 Alpha virt. eigenvalues -- 3.94216 4.00916 4.03187 4.07862 4.17397 Alpha virt. eigenvalues -- 4.20395 4.22226 4.27522 4.32969 4.34301 Alpha virt. eigenvalues -- 4.40643 4.45536 4.51082 4.61348 4.68097 Alpha virt. eigenvalues -- 4.74446 4.88718 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.603790 2 O -0.606506 3 O -0.604228 4 O -0.504486 5 O -0.519415 6 N -0.735586 7 N -0.479454 8 N -0.706339 9 N -0.536743 10 N -0.489306 11 C -0.043917 12 C 0.224129 13 C 0.120254 14 C 0.107402 15 C 0.081588 16 C 0.680433 17 C 0.554362 18 C 0.507003 19 C 0.183354 20 C 0.161730 21 H 0.399217 22 H 0.404483 23 H 0.395581 24 H 0.326715 25 H 0.361655 26 H 0.307410 27 H 0.126462 28 H 0.117039 29 H 0.176630 30 H 0.164391 31 H 0.133476 32 H 0.131653 33 H 0.164803 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.204573 2 O -0.202023 3 O -0.208647 4 O -0.504486 5 O -0.519415 6 N -0.047216 7 N -0.479454 8 N -0.398928 9 N -0.536743 10 N -0.489306 11 C 0.199583 12 C 0.400759 13 C 0.284645 14 C 0.240878 15 C 0.213241 16 C 0.680433 17 C 0.554362 18 C 0.507003 19 C 0.183354 20 C 0.326533 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5773.5515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7989 Y= 6.1647 Z= 4.0227 Tot= 13.9068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.106692910 RMS 0.018259559 Step number 1 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00291 0.00970 0.01216 0.01332 Eigenvalues --- 0.01344 0.01382 0.01821 0.02266 0.02292 Eigenvalues --- 0.02353 0.02369 0.02397 0.02414 0.02601 Eigenvalues --- 0.02652 0.02886 0.03002 0.03027 0.03314 Eigenvalues --- 0.03316 0.03568 0.04087 0.04731 0.04907 Eigenvalues --- 0.04940 0.05211 0.05260 0.05658 0.05766 Eigenvalues --- 0.06131 0.06343 0.07984 0.08694 0.10694 Eigenvalues --- 0.11542 0.13581 0.13842 0.15512 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16967 0.19203 0.20100 0.22050 Eigenvalues --- 0.23449 0.23669 0.24953 0.24964 0.24993 Eigenvalues --- 0.24996 0.24997 0.24999 0.25846 0.27054 Eigenvalues --- 0.27861 0.28104 0.33936 0.34101 0.34281 Eigenvalues --- 0.34369 0.34575 0.34596 0.38544 0.38616 Eigenvalues --- 0.39766 0.40146 0.41396 0.41532 0.41951 Eigenvalues --- 0.43906 0.45260 0.49819 0.51300 0.51320 Eigenvalues --- 0.51415 0.51698 0.54573 0.55718 0.56623 Eigenvalues --- 0.60404 0.60851 0.61040 0.61052 0.61106 Eigenvalues --- 0.65789 0.73891 0.949041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.103D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.881D-01. Angle between NR and scaled steps= 57.91 degrees. Angle between quadratic step and forces= 12.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04294428 RMS(Int)= 0.00033511 Iteration 2 RMS(Cart)= 0.00060130 RMS(Int)= 0.00005456 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68986 0.00071 0.00000 0.00100 0.00100 2.69086 R2 1.85256 -0.01020 0.00000 -0.01273 -0.01273 1.83983 R3 2.69523 -0.00692 0.00000 -0.00984 -0.00984 2.68539 R4 1.85164 -0.00759 0.00000 -0.00946 -0.00946 1.84218 R5 2.69699 -0.00245 0.00000 -0.00350 -0.00350 2.69350 R6 1.85275 -0.00960 0.00000 -0.01199 -0.01199 1.84076 R7 2.70253 -0.00225 0.00000 -0.00402 -0.00400 2.69853 R8 2.70472 0.00244 0.00000 0.00325 0.00324 2.70796 R9 2.30752 0.02870 0.00000 0.02320 0.02320 2.33071 R10 2.41388 0.10669 0.00000 0.10389 0.10389 2.51777 R11 1.76817 0.08325 0.00000 0.09264 0.09264 1.86082 R12 1.76775 0.08336 0.00000 0.09271 0.09271 1.86047 R13 2.71355 0.00077 0.00000 0.00111 0.00111 2.71466 R14 2.54258 0.02232 0.00000 0.02704 0.02703 2.56960 R15 2.55485 0.03451 0.00000 0.04166 0.04162 2.59647 R16 2.48615 0.07425 0.00000 0.08172 0.08173 2.56788 R17 2.53050 0.04076 0.00000 0.04633 0.04629 2.57679 R18 1.76973 0.08608 0.00000 0.09601 0.09601 1.86575 R19 2.45482 0.01936 0.00000 0.02181 0.02186 2.47668 R20 2.49136 0.07778 0.00000 0.08635 0.08639 2.57775 R21 2.53109 0.03741 0.00000 0.04281 0.04284 2.57393 R22 2.54278 -0.02990 0.00000 -0.03577 -0.03578 2.50700 R23 2.91912 -0.01678 0.00000 -0.02949 -0.02949 2.88963 R24 2.06335 0.00696 0.00000 0.01098 0.01098 2.07433 R25 2.06371 0.00694 0.00000 0.01094 0.01094 2.07466 R26 2.92111 0.00038 0.00000 0.00056 0.00056 2.92167 R27 2.07437 0.00021 0.00000 0.00033 0.00033 2.07471 R28 2.92729 0.00074 0.00000 0.00186 0.00185 2.92915 R29 2.07160 0.00227 0.00000 0.00361 0.00361 2.07521 R30 2.91954 -0.00395 0.00000 -0.00620 -0.00621 2.91333 R31 2.06712 0.00338 0.00000 0.00535 0.00535 2.07247 R32 2.06859 0.00364 0.00000 0.00577 0.00577 2.07435 R33 2.64270 -0.00407 0.00000 -0.00750 -0.00751 2.63519 R34 2.62886 0.07125 0.00000 0.09286 0.09286 2.72172 R35 1.93267 0.04912 0.00000 0.06756 0.06756 2.00022 A1 1.83348 0.00777 0.00000 0.01734 0.01734 1.85082 A2 1.83999 0.00431 0.00000 0.00963 0.00963 1.84962 A3 1.83652 0.00542 0.00000 0.01210 0.01210 1.84863 A4 1.88022 -0.00814 0.00000 -0.01702 -0.01700 1.86322 A5 2.09232 0.01094 0.00000 0.02443 0.02442 2.11675 A6 2.10235 -0.00818 0.00000 -0.01824 -0.01825 2.08410 A7 2.08827 -0.00273 0.00000 -0.00607 -0.00608 2.08220 A8 2.22016 0.00280 0.00000 0.00477 0.00481 2.22497 A9 2.22638 -0.00556 0.00000 -0.01077 -0.01074 2.21564 A10 1.83662 0.00276 0.00000 0.00600 0.00594 1.84256 A11 2.10219 -0.01633 0.00000 -0.03231 -0.03237 2.06981 A12 2.09302 0.01067 0.00000 0.02177 0.02178 2.11480 A13 2.08785 0.00571 0.00000 0.01068 0.01069 2.09854 A14 2.15723 -0.00537 0.00000 -0.00352 -0.00340 2.15384 A15 1.83736 0.00489 0.00000 0.00566 0.00567 1.84303 A16 1.93556 -0.01225 0.00000 -0.02386 -0.02385 1.91171 A17 1.89300 0.00903 0.00000 0.02027 0.02004 1.91304 A18 1.88901 0.00960 0.00000 0.02240 0.02226 1.91127 A19 1.92229 -0.00379 0.00000 -0.01132 -0.01128 1.91101 A20 1.92706 -0.00183 0.00000 -0.00618 -0.00611 1.92096 A21 1.89591 -0.00012 0.00000 0.00012 -0.00015 1.89576 A22 1.91956 -0.00426 0.00000 -0.00858 -0.00860 1.91096 A23 1.80856 0.00426 0.00000 0.00890 0.00889 1.81746 A24 1.89270 0.00380 0.00000 0.01093 0.01093 1.90363 A25 2.01969 0.00052 0.00000 0.00102 0.00104 2.02072 A26 1.91778 -0.00229 0.00000 -0.00741 -0.00741 1.91037 A27 1.89965 -0.00140 0.00000 -0.00308 -0.00314 1.89651 A28 1.91721 -0.00250 0.00000 -0.00549 -0.00545 1.91176 A29 1.84321 0.00477 0.00000 0.01010 0.01008 1.85329 A30 1.87955 0.00049 0.00000 0.00268 0.00270 1.88224 A31 2.01304 -0.00319 0.00000 -0.00683 -0.00682 2.00621 A32 1.88438 0.00345 0.00000 0.00760 0.00757 1.89195 A33 1.92243 -0.00290 0.00000 -0.00768 -0.00768 1.91475 A34 1.96393 0.00403 0.00000 0.00840 0.00839 1.97232 A35 1.99127 -0.00560 0.00000 -0.01291 -0.01289 1.97837 A36 1.86253 0.00400 0.00000 0.01166 0.01166 1.87419 A37 1.81386 -0.00064 0.00000 -0.00228 -0.00230 1.81156 A38 1.93323 -0.00318 0.00000 -0.00727 -0.00731 1.92592 A39 1.89936 0.00104 0.00000 0.00149 0.00151 1.90087 A40 1.94079 0.00611 0.00000 0.01367 0.01359 1.95438 A41 1.97932 -0.00622 0.00000 -0.01543 -0.01535 1.96397 A42 1.86272 0.00340 0.00000 0.01068 0.01066 1.87338 A43 1.81849 -0.00265 0.00000 -0.00574 -0.00574 1.81275 A44 1.95341 -0.00220 0.00000 -0.00559 -0.00563 1.94779 A45 1.91102 0.00124 0.00000 0.00150 0.00149 1.91251 A46 2.07863 -0.00811 0.00000 -0.01719 -0.01721 2.06141 A47 2.10271 -0.00203 0.00000 -0.00587 -0.00590 2.09681 A48 2.10163 0.01017 0.00000 0.02314 0.02318 2.12481 A49 2.30859 -0.00862 0.00000 -0.01407 -0.01403 2.29456 A50 1.88556 -0.00923 0.00000 -0.01428 -0.01424 1.87132 A51 2.08880 0.01787 0.00000 0.02841 0.02832 2.11712 A52 2.09432 0.01136 0.00000 0.02103 0.02100 2.11532 A53 2.12313 0.00396 0.00000 0.00724 0.00722 2.13035 A54 2.06554 -0.01530 0.00000 -0.02818 -0.02814 2.03740 A55 1.89779 0.00357 0.00000 0.00752 0.00758 1.90537 A56 2.34266 -0.01275 0.00000 -0.02074 -0.02073 2.32193 A57 2.04254 0.00918 0.00000 0.01322 0.01315 2.05569 A58 1.96699 -0.00199 0.00000 -0.00488 -0.00494 1.96205 A59 2.17674 -0.00503 0.00000 -0.01101 -0.01098 2.16576 A60 2.13941 0.00701 0.00000 0.01587 0.01589 2.15530 D1 -3.11646 -0.00107 0.00000 -0.00301 -0.00302 -3.11948 D2 1.05373 0.00538 0.00000 0.01265 0.01297 1.06670 D3 -1.00015 -0.00469 0.00000 -0.01089 -0.01120 -1.01135 D4 1.05701 0.00182 0.00000 0.00595 0.00601 1.06302 D5 3.11806 -0.00005 0.00000 -0.00007 -0.00007 3.11799 D6 -1.06686 0.00062 0.00000 0.00202 0.00196 -1.06490 D7 -1.05293 -0.00272 0.00000 -0.00733 -0.00744 -1.06038 D8 -3.09547 0.00055 0.00000 0.00075 0.00077 -3.09470 D9 1.08201 0.00046 0.00000 0.00095 0.00105 1.08306 D10 -2.87076 -0.00268 0.00000 -0.00727 -0.00727 -2.87803 D11 -0.70164 -0.00178 0.00000 -0.00532 -0.00535 -0.70699 D12 1.31489 0.00033 0.00000 0.00018 0.00025 1.31515 D13 2.77450 -0.00066 0.00000 -0.00077 -0.00076 2.77374 D14 0.59323 0.00167 0.00000 0.00438 0.00440 0.59763 D15 -1.46061 0.00237 0.00000 0.00685 0.00683 -1.45377 D16 -0.12581 0.00169 0.00000 0.00535 0.00533 -0.12049 D17 3.03836 0.00046 0.00000 0.00134 0.00137 3.03973 D18 2.99201 0.00341 0.00000 0.01072 0.01070 3.00271 D19 -0.12700 0.00219 0.00000 0.00672 0.00674 -0.12026 D20 0.96364 -0.00110 0.00000 -0.00513 -0.00514 0.95850 D21 -1.07766 -0.00384 0.00000 -0.01103 -0.01102 -1.08868 D22 3.04591 -0.00048 0.00000 -0.00158 -0.00156 3.04436 D23 -2.18669 -0.00091 0.00000 -0.00469 -0.00471 -2.19141 D24 2.05519 -0.00365 0.00000 -0.01059 -0.01059 2.04460 D25 -0.10442 -0.00029 0.00000 -0.00113 -0.00113 -0.10555 D26 -0.00932 -0.00154 0.00000 -0.00420 -0.00413 -0.01344 D27 3.10828 -0.00030 0.00000 -0.00103 -0.00100 3.10728 D28 3.13946 -0.00166 0.00000 -0.00450 -0.00441 3.13505 D29 -0.02613 -0.00043 0.00000 -0.00132 -0.00129 -0.02742 D30 -3.11886 0.00102 0.00000 0.00354 0.00358 -3.11528 D31 0.01230 0.00022 0.00000 0.00076 0.00080 0.01310 D32 0.01552 0.00119 0.00000 0.00393 0.00394 0.01946 D33 -3.13650 0.00039 0.00000 0.00114 0.00116 -3.13534 D34 -3.00288 -0.00347 0.00000 -0.01056 -0.01056 -3.01344 D35 0.11614 -0.00241 0.00000 -0.00694 -0.00693 0.10921 D36 0.12157 -0.00036 0.00000 -0.00094 -0.00094 0.12062 D37 -3.04260 0.00070 0.00000 0.00267 0.00269 -3.03991 D38 2.99531 0.00273 0.00000 0.00855 0.00849 3.00380 D39 -0.12002 0.00173 0.00000 0.00562 0.00556 -0.11446 D40 -0.12919 -0.00042 0.00000 -0.00115 -0.00114 -0.13034 D41 3.03866 -0.00142 0.00000 -0.00408 -0.00407 3.03459 D42 3.10480 0.00146 0.00000 0.00505 0.00510 3.10990 D43 -0.01391 0.00046 0.00000 0.00152 0.00154 -0.01238 D44 3.08344 0.00017 0.00000 -0.00058 -0.00063 3.08280 D45 -0.07928 0.00141 0.00000 0.00394 0.00396 -0.07532 D46 -0.01847 0.00093 0.00000 0.00354 0.00361 -0.01486 D47 3.10036 0.00111 0.00000 0.00361 0.00369 3.10405 D48 0.00208 -0.00147 0.00000 -0.00490 -0.00489 -0.00281 D49 -3.12934 -0.00061 0.00000 -0.00200 -0.00194 -3.13128 D50 1.03733 0.00088 0.00000 0.00395 0.00392 1.04125 D51 3.11727 0.00305 0.00000 0.00835 0.00834 3.12561 D52 -1.00773 -0.00030 0.00000 -0.00058 -0.00062 -1.00835 D53 3.13296 0.00178 0.00000 0.00650 0.00654 3.13950 D54 -1.07029 0.00395 0.00000 0.01090 0.01096 -1.05933 D55 1.08790 0.00060 0.00000 0.00197 0.00200 1.08990 D56 -1.05642 -0.00197 0.00000 -0.00454 -0.00456 -1.06098 D57 1.02352 0.00020 0.00000 -0.00014 -0.00014 1.02338 D58 -3.10148 -0.00315 0.00000 -0.00907 -0.00910 -3.11058 D59 2.68080 -0.00089 0.00000 -0.00297 -0.00296 2.67784 D60 0.51788 0.00408 0.00000 0.00954 0.00957 0.52745 D61 -1.51921 0.00471 0.00000 0.01246 0.01246 -1.50675 D62 -1.49986 -0.00291 0.00000 -0.00684 -0.00684 -1.50670 D63 2.62041 0.00206 0.00000 0.00567 0.00570 2.62611 D64 0.58332 0.00269 0.00000 0.00859 0.00858 0.59190 D65 0.66920 -0.00672 0.00000 -0.01850 -0.01849 0.65071 D66 -1.49372 -0.00175 0.00000 -0.00598 -0.00595 -1.49967 D67 2.75238 -0.00112 0.00000 -0.00306 -0.00307 2.74931 D68 -2.37197 0.00382 0.00000 0.01043 0.01045 -2.36151 D69 -0.23360 -0.00197 0.00000 -0.00423 -0.00424 -0.23784 D70 1.82966 -0.00317 0.00000 -0.00866 -0.00863 1.82103 D71 1.79083 0.00550 0.00000 0.01426 0.01430 1.80513 D72 -2.35399 -0.00029 0.00000 -0.00040 -0.00040 -2.35439 D73 -0.29073 -0.00149 0.00000 -0.00483 -0.00479 -0.29551 D74 -0.34717 0.00557 0.00000 0.01530 0.01530 -0.33188 D75 1.79119 -0.00022 0.00000 0.00065 0.00060 1.79179 D76 -2.42873 -0.00142 0.00000 -0.00378 -0.00379 -2.43252 D77 -0.20253 0.00080 0.00000 0.00196 0.00197 -0.20055 D78 -2.31539 -0.00148 0.00000 -0.00241 -0.00243 -2.31782 D79 1.87566 0.00194 0.00000 0.00657 0.00657 1.88224 D80 1.94254 0.00209 0.00000 0.00326 0.00331 1.94585 D81 -0.17032 -0.00019 0.00000 -0.00111 -0.00109 -0.17142 D82 -2.26245 0.00323 0.00000 0.00786 0.00791 -2.25454 D83 -2.28003 -0.00143 0.00000 -0.00562 -0.00561 -2.28564 D84 1.89030 -0.00371 0.00000 -0.00999 -0.01001 1.88028 D85 -0.20184 -0.00029 0.00000 -0.00102 -0.00101 -0.20284 D86 0.02873 -0.00051 0.00000 -0.00167 -0.00167 0.02706 D87 -3.09456 -0.00035 0.00000 -0.00124 -0.00124 -3.09580 D88 -3.13330 0.00017 0.00000 0.00044 0.00046 -3.13284 D89 0.02660 0.00033 0.00000 0.00087 0.00089 0.02749 D90 0.07220 0.00040 0.00000 0.00090 0.00087 0.07307 D91 -3.09359 0.00051 0.00000 0.00088 0.00086 -3.09273 D92 -3.04790 -0.00095 0.00000 -0.00387 -0.00393 -3.05183 D93 0.06950 -0.00084 0.00000 -0.00389 -0.00395 0.06554 Item Value Threshold Converged? Maximum Force 0.106693 0.002500 NO RMS Force 0.018260 0.001667 NO Maximum Displacement 0.250842 0.010000 NO RMS Displacement 0.043044 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.959963 0.000000 3 O 4.618150 2.664009 0.000000 4 O 2.822425 3.587715 3.520217 0.000000 5 O 8.576241 7.176861 9.056911 6.433459 0.000000 6 N 6.441771 6.359745 7.229665 5.181453 4.553928 7 N 5.086597 3.255721 4.747648 2.339160 4.558467 8 N 5.130729 4.546556 5.619595 3.167151 4.008230 9 N 7.225368 6.360508 7.851097 5.360007 2.263828 10 N 7.011414 4.965584 6.893014 4.455420 3.025837 11 C 1.423940 4.932530 3.458995 2.420163 8.388617 12 C 4.213189 2.475292 3.386745 1.427999 5.954560 13 C 2.412849 3.573103 2.467362 1.432993 7.751696 14 C 4.718447 1.421049 2.468209 2.346845 6.621492 15 C 3.823355 2.476474 1.425337 2.386299 7.853343 16 C 6.198553 5.678969 6.855209 4.496005 3.469536 17 C 5.411537 4.096278 5.559909 2.969273 3.567270 18 C 7.467951 6.179174 7.922657 5.317459 1.233360 19 C 6.620224 5.033051 6.803784 4.211143 2.341235 20 C 6.168765 3.953110 5.746012 3.498359 4.254231 21 H 0.973596 6.769616 5.301187 3.689885 9.116284 22 H 6.535384 0.974841 3.627209 3.931898 6.515285 23 H 4.355731 3.631175 0.974090 3.903800 9.766554 24 H 5.873293 6.212948 6.740610 4.913074 5.437977 25 H 7.369301 7.190055 8.149970 6.157245 4.647638 26 H 4.384585 4.325571 4.961162 2.687609 4.991441 27 H 2.069215 5.305762 3.321870 3.365749 9.412893 28 H 2.068081 5.091099 3.945689 2.686248 7.931354 29 H 4.572799 2.577575 3.408186 2.066152 6.592707 30 H 2.631843 3.876958 2.500613 2.055202 8.431660 31 H 5.106788 2.037979 3.251118 2.823687 6.088814 32 H 4.035416 3.116629 2.041812 3.028290 8.060146 33 H 6.506905 4.037622 5.796249 3.900687 5.129996 6 7 8 9 10 6 N 0.000000 7 N 4.773243 0.000000 8 N 2.308192 2.482741 0.000000 9 N 2.290482 4.046052 2.331972 0.000000 10 N 5.408022 2.244566 3.537491 3.713813 0.000000 11 C 5.904299 4.676293 4.619410 6.876114 6.802833 12 C 5.351031 1.436539 3.139141 5.157689 3.628110 13 C 5.930773 3.562162 4.190101 6.497851 5.770743 14 C 5.301436 2.527020 3.442504 5.525424 4.605987 15 C 5.855795 3.705227 4.249022 6.523050 5.921004 16 C 1.332348 3.655612 1.358864 1.310603 4.082279 17 C 3.545544 1.359774 1.363577 2.705139 2.246593 18 C 3.564165 3.565099 2.776610 1.364088 2.570459 19 C 4.072301 2.217248 2.404115 2.388043 1.362066 20 C 5.704827 1.373992 3.525000 4.457078 1.326647 21 H 6.639800 5.904589 5.631106 7.637259 7.784408 22 H 6.225823 2.960047 4.384998 5.923078 4.309253 23 H 7.641402 5.471024 6.160745 8.449467 7.669216 24 H 0.984702 4.936814 2.512331 3.185761 5.935544 25 H 0.984517 5.616393 3.200070 2.491984 5.993203 26 H 2.522250 2.768873 0.987311 3.221758 4.292154 27 H 6.720023 5.594285 5.569002 7.844161 7.776966 28 H 4.992226 4.660765 4.033868 6.216023 6.709346 29 H 6.430097 2.078378 4.183613 6.074191 3.923412 30 H 6.973958 4.055955 5.116511 7.375518 6.178520 31 H 4.389477 2.652629 2.787493 4.772974 4.536490 32 H 5.449842 4.316744 4.244235 6.477154 6.483884 33 H 6.735780 2.153710 4.517207 5.506555 2.104759 11 12 13 14 15 11 C 0.000000 12 C 3.629675 0.000000 13 C 1.529128 2.296178 0.000000 14 C 3.697038 1.546079 2.434023 0.000000 15 C 2.596207 2.429771 1.550037 1.541670 0.000000 16 C 5.739037 4.474715 5.483495 4.677317 5.484255 17 C 5.005293 2.507963 4.214567 3.214294 4.324890 18 C 7.205697 4.896796 6.595754 5.506086 6.680279 19 C 6.343213 3.621301 5.525984 4.407283 5.644355 20 C 5.908904 2.514811 4.724173 3.626589 4.889063 21 H 1.934378 5.093402 3.241509 5.494348 4.517387 22 H 5.598344 2.620522 4.227691 1.931897 3.290276 23 H 3.211904 4.077770 2.606277 3.283758 1.934434 24 H 5.258930 5.252461 5.459396 5.068302 5.378386 25 H 6.853372 6.281574 6.912472 6.204290 6.795059 26 H 3.747951 2.949882 3.475239 3.056244 3.548324 27 H 1.097687 4.421468 2.159482 4.229660 2.849695 28 H 1.097861 3.833595 2.166872 3.754917 2.842738 29 H 4.122755 1.097888 2.660546 2.163799 2.869213 30 H 2.145765 2.717738 1.098153 3.038149 2.180951 31 H 4.034062 2.184545 3.072181 1.096702 2.162289 32 H 2.647980 3.236671 2.204602 2.171605 1.097701 33 H 6.291903 2.843724 4.986738 3.968917 5.164628 16 17 18 19 20 16 C 0.000000 17 C 2.340796 0.000000 18 C 2.355205 2.427196 0.000000 19 C 2.741782 1.394483 1.440273 0.000000 20 C 4.451636 2.177124 3.567727 2.141720 0.000000 21 H 6.567960 6.082040 8.007937 7.285848 7.020490 22 H 5.419713 3.752809 5.607577 4.470620 3.415393 23 H 7.378862 6.224915 8.603792 7.521838 6.523588 24 H 2.026626 3.865809 4.374356 4.657508 6.032738 25 H 2.008153 4.334119 3.852656 4.637131 6.441645 26 H 2.051842 2.046964 3.761410 3.294231 4.021252 27 H 6.663332 5.984194 8.215658 7.344931 6.821470 28 H 5.004007 4.694722 6.725749 6.044202 5.978921 29 H 5.499625 3.372619 5.640411 4.262611 2.631252 30 H 6.442205 4.935310 7.330801 6.149808 5.011632 31 H 3.869549 2.858876 4.940099 4.057881 3.826828 32 H 5.325051 4.640266 6.850411 5.998159 5.595080 33 H 5.499328 3.196868 4.561374 3.162410 1.058473 21 22 23 24 25 21 H 0.000000 22 H 7.363172 0.000000 23 H 4.927079 4.591652 0.000000 24 H 5.992981 6.230295 7.054306 0.000000 25 H 7.516883 6.997775 8.566335 1.699356 0.000000 26 H 4.843072 4.378992 5.402728 2.324142 3.500439 27 H 2.293355 6.090330 2.782918 5.993061 7.645468 28 H 2.271721 5.679537 3.793729 4.272439 5.911265 29 H 5.520036 2.737036 4.113474 6.348605 7.351214 30 H 3.519652 4.563655 2.539515 6.536454 7.957955 31 H 5.772640 2.256409 3.983073 4.180201 5.249532 32 H 4.536515 3.883516 2.265892 4.845830 6.347230 33 H 7.416028 3.518171 6.586365 7.019045 7.488343 26 27 28 29 30 26 H 0.000000 27 H 4.655650 0.000000 28 H 3.090504 1.783181 0.000000 29 H 4.039686 4.800283 4.563340 0.000000 30 H 4.485788 2.487137 3.061143 2.627906 0.000000 31 H 2.432817 4.615558 3.782122 3.050981 3.892320 32 H 3.424016 2.759842 2.540740 3.866001 3.019126 33 H 4.915697 7.132594 6.526169 2.524096 5.051932 31 32 33 31 H 0.000000 32 H 2.274661 0.000000 33 H 4.398011 6.008613 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.171207 2.184598 -2.040173 2 8 0 -1.728090 -2.263435 1.654901 3 8 0 -4.015810 -0.966803 1.228255 4 8 0 -1.526957 0.138811 -1.002251 5 8 0 4.863430 -0.358674 -0.450111 6 7 0 2.176365 2.754474 1.505970 7 7 0 0.375719 -1.150211 -0.566458 8 7 0 1.185015 0.991503 0.393804 9 7 0 3.506537 1.168562 0.525240 10 7 0 2.392061 -1.978293 -1.101922 11 6 0 -3.234320 1.820584 -0.664994 12 6 0 -1.048843 -1.065419 -0.401905 13 6 0 -2.855827 0.347358 -0.508206 14 6 0 -1.553604 -0.986014 1.057297 15 6 0 -2.861935 -0.177591 0.950220 16 6 0 2.312115 1.634295 0.797504 17 6 0 1.307369 -0.230776 -0.198146 18 6 0 3.722269 0.010668 -0.162856 19 6 0 2.557887 -0.760870 -0.514040 20 6 0 1.082325 -2.188271 -1.124126 21 1 0 -3.399819 3.130176 -2.078994 22 1 0 -0.849103 -2.684927 1.648567 23 1 0 -4.780620 -0.379187 1.091790 24 1 0 1.292960 3.165555 1.648256 25 1 0 2.972304 3.171546 1.908220 26 1 0 0.292509 1.391574 0.528557 27 1 0 -4.253099 1.979120 -0.288335 28 1 0 -2.545046 2.450080 -0.087124 29 1 0 -1.525373 -1.924409 -0.892227 30 1 0 -3.540843 -0.253647 -1.120975 31 1 0 -0.841151 -0.428718 1.677448 32 1 0 -2.846074 0.645695 1.676095 33 1 0 0.637933 -3.064853 -1.517173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525303 0.2175527 0.1915050 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1654.4722878985 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.68400840 A.U. after 14 cycles Convg = 0.3083D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030994958 RMS 0.006379693 Step number 2 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.71D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00292 0.00971 0.01216 0.01332 Eigenvalues --- 0.01344 0.01382 0.01823 0.02267 0.02289 Eigenvalues --- 0.02354 0.02369 0.02399 0.02415 0.02597 Eigenvalues --- 0.02652 0.02888 0.03003 0.03024 0.03314 Eigenvalues --- 0.03315 0.03613 0.04126 0.04763 0.04944 Eigenvalues --- 0.05097 0.05247 0.05285 0.05783 0.05810 Eigenvalues --- 0.06077 0.06279 0.07938 0.08658 0.10593 Eigenvalues --- 0.11326 0.13567 0.13735 0.15580 0.15920 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.17003 0.19189 0.20065 0.22049 Eigenvalues --- 0.23105 0.23679 0.24863 0.24975 0.24986 Eigenvalues --- 0.24994 0.24999 0.25114 0.25814 0.27077 Eigenvalues --- 0.27861 0.28125 0.33936 0.34100 0.34279 Eigenvalues --- 0.34366 0.34572 0.34593 0.38527 0.38586 Eigenvalues --- 0.39776 0.40145 0.41336 0.41484 0.41930 Eigenvalues --- 0.44108 0.45290 0.49489 0.51213 0.51311 Eigenvalues --- 0.51393 0.51557 0.54574 0.54804 0.56408 Eigenvalues --- 0.60123 0.60715 0.60923 0.61082 0.62427 Eigenvalues --- 0.67894 0.74052 0.972031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.51913 -0.51913 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 0.417 Iteration 1 RMS(Cart)= 0.07870124 RMS(Int)= 0.00162495 Iteration 2 RMS(Cart)= 0.00320075 RMS(Int)= 0.00009665 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00009661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009661 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69086 -0.00200 0.00022 -0.00336 -0.00315 2.68771 R2 1.83983 -0.00399 -0.00276 -0.00087 -0.00363 1.83620 R3 2.68539 -0.00515 -0.00213 -0.00444 -0.00657 2.67882 R4 1.84218 -0.00317 -0.00205 -0.00090 -0.00295 1.83923 R5 2.69350 -0.00320 -0.00076 -0.00368 -0.00444 2.68906 R6 1.84076 -0.00387 -0.00260 -0.00097 -0.00356 1.83720 R7 2.69853 -0.00093 -0.00087 -0.00264 -0.00346 2.69506 R8 2.70796 0.00198 0.00070 0.00123 0.00195 2.70991 R9 2.33071 -0.00637 0.00503 -0.01035 -0.00532 2.32539 R10 2.51777 0.03099 0.02251 -0.00264 0.01987 2.53764 R11 1.86082 0.02216 0.02007 -0.00470 0.01537 1.87619 R12 1.86047 0.02240 0.02009 -0.00448 0.01560 1.87607 R13 2.71466 0.00072 0.00024 0.00075 0.00099 2.71566 R14 2.56960 0.00901 0.00585 0.00239 0.00827 2.57787 R15 2.59647 0.01533 0.00902 0.00505 0.01407 2.61053 R16 2.56788 0.02491 0.01771 0.00098 0.01874 2.58662 R17 2.57679 0.01122 0.01003 -0.00200 0.00806 2.58484 R18 1.86575 0.02330 0.02080 -0.00447 0.01633 1.88207 R19 2.47668 -0.00533 0.00474 -0.01101 -0.00625 2.47043 R20 2.57775 0.03023 0.01872 0.00532 0.02401 2.60176 R21 2.57393 0.01485 0.00928 0.00287 0.01214 2.58608 R22 2.50700 -0.01712 -0.00775 -0.00873 -0.01650 2.49050 R23 2.88963 -0.00800 -0.00639 -0.00569 -0.01208 2.87755 R24 2.07433 0.00337 0.00238 0.00203 0.00441 2.07874 R25 2.07466 0.00323 0.00237 0.00180 0.00417 2.07882 R26 2.92167 0.00022 0.00012 -0.00095 -0.00088 2.92079 R27 2.07471 0.00039 0.00007 0.00060 0.00068 2.07539 R28 2.92915 0.00070 0.00040 0.00366 0.00408 2.93323 R29 2.07521 0.00116 0.00078 0.00078 0.00156 2.07677 R30 2.91333 -0.00028 -0.00135 0.00483 0.00346 2.91680 R31 2.07247 0.00181 0.00116 0.00131 0.00247 2.07494 R32 2.07435 0.00185 0.00125 0.00124 0.00249 2.07684 R33 2.63519 -0.00837 -0.00163 -0.00942 -0.01106 2.62413 R34 2.72172 0.02476 0.02012 0.00260 0.02267 2.74439 R35 2.00022 0.01721 0.01464 0.00195 0.01659 2.01681 A1 1.85082 0.00558 0.00376 0.01192 0.01567 1.86650 A2 1.84962 0.00305 0.00209 0.00644 0.00853 1.85815 A3 1.84863 0.00381 0.00262 0.00798 0.01060 1.85923 A4 1.86322 -0.00350 -0.00368 -0.00805 -0.01191 1.85131 A5 2.11675 0.00647 0.00529 0.01137 0.01661 2.13335 A6 2.08410 -0.00607 -0.00395 -0.01324 -0.01725 2.06685 A7 2.08220 -0.00038 -0.00132 0.00215 0.00078 2.08298 A8 2.22497 0.00419 0.00104 0.00772 0.00877 2.23373 A9 2.21564 -0.00104 -0.00233 0.00140 -0.00093 2.21471 A10 1.84256 -0.00315 0.00129 -0.00914 -0.00787 1.83469 A11 2.06981 -0.01104 -0.00701 -0.01569 -0.02294 2.04687 A12 2.11480 0.00716 0.00472 0.01119 0.01559 2.13039 A13 2.09854 0.00390 0.00232 0.00478 0.00678 2.10532 A14 2.15384 -0.00395 -0.00074 -0.00535 -0.00611 2.14772 A15 1.84303 0.00065 0.00123 -0.00362 -0.00247 1.84056 A16 1.91171 -0.00590 -0.00517 -0.00339 -0.00853 1.90318 A17 1.91304 0.00489 0.00434 0.01003 0.01424 1.92728 A18 1.91127 0.00553 0.00482 0.01627 0.02103 1.93230 A19 1.91101 -0.00258 -0.00244 -0.01079 -0.01326 1.89776 A20 1.92096 -0.00136 -0.00132 -0.00536 -0.00668 1.91428 A21 1.89576 -0.00049 -0.00003 -0.00670 -0.00704 1.88872 A22 1.91096 -0.00148 -0.00186 0.00397 0.00218 1.91314 A23 1.81746 0.00187 0.00193 -0.00141 0.00029 1.81774 A24 1.90363 0.00294 0.00237 0.02201 0.02449 1.92811 A25 2.02072 0.00029 0.00022 -0.00050 -0.00023 2.02049 A26 1.91037 -0.00241 -0.00161 -0.01655 -0.01827 1.89210 A27 1.89651 -0.00076 -0.00068 -0.00468 -0.00548 1.89103 A28 1.91176 -0.00073 -0.00118 0.00084 -0.00028 1.91148 A29 1.85329 0.00180 0.00218 0.00192 0.00402 1.85732 A30 1.88224 0.00072 0.00058 0.01090 0.01149 1.89374 A31 2.00621 -0.00152 -0.00148 -0.00269 -0.00410 2.00212 A32 1.89195 0.00201 0.00164 0.00390 0.00543 1.89738 A33 1.91475 -0.00218 -0.00166 -0.01393 -0.01563 1.89912 A34 1.97232 0.00226 0.00182 0.00103 0.00288 1.97520 A35 1.97837 -0.00359 -0.00279 -0.01022 -0.01296 1.96541 A36 1.87419 0.00337 0.00253 0.02430 0.02683 1.90102 A37 1.81156 -0.00048 -0.00050 -0.00838 -0.00921 1.80235 A38 1.92592 -0.00241 -0.00158 -0.00839 -0.01006 1.91585 A39 1.90087 0.00058 0.00033 0.00004 0.00043 1.90130 A40 1.95438 0.00366 0.00294 0.00403 0.00683 1.96121 A41 1.96397 -0.00439 -0.00333 -0.01540 -0.01858 1.94539 A42 1.87338 0.00307 0.00231 0.02220 0.02448 1.89786 A43 1.81275 -0.00124 -0.00124 -0.00254 -0.00398 1.80877 A44 1.94779 -0.00196 -0.00122 -0.00721 -0.00843 1.93936 A45 1.91251 0.00056 0.00032 -0.00276 -0.00240 1.91011 A46 2.06141 -0.00866 -0.00373 -0.01516 -0.01894 2.04247 A47 2.09681 -0.00207 -0.00128 -0.00348 -0.00482 2.09199 A48 2.12481 0.01075 0.00502 0.01883 0.02389 2.14870 A49 2.29456 -0.00660 -0.00304 -0.01073 -0.01380 2.28076 A50 1.87132 -0.00132 -0.00309 0.00463 0.00151 1.87283 A51 2.11712 0.00793 0.00614 0.00632 0.01244 2.12956 A52 2.11532 0.00260 0.00455 -0.00327 0.00128 2.11660 A53 2.13035 0.00596 0.00156 0.01138 0.01295 2.14329 A54 2.03740 -0.00855 -0.00610 -0.00789 -0.01410 2.02330 A55 1.90537 0.00214 0.00164 0.00136 0.00300 1.90836 A56 2.32193 -0.00718 -0.00449 -0.00835 -0.01278 2.30915 A57 2.05569 0.00504 0.00285 0.00699 0.00978 2.06547 A58 1.96205 0.00168 -0.00107 0.00676 0.00562 1.96767 A59 2.16576 -0.00655 -0.00238 -0.01815 -0.02052 2.14524 A60 2.15530 0.00486 0.00344 0.01127 0.01471 2.17001 D1 -3.11948 -0.00074 -0.00065 -0.00628 -0.00695 -3.12643 D2 1.06670 0.00306 0.00281 0.00288 0.00590 1.07260 D3 -1.01135 -0.00264 -0.00243 -0.00484 -0.00746 -1.01881 D4 1.06302 0.00156 0.00130 0.03274 0.03421 1.09723 D5 3.11799 0.00000 -0.00002 0.01537 0.01529 3.13328 D6 -1.06490 0.00082 0.00042 0.02574 0.02606 -1.03884 D7 -1.06038 -0.00187 -0.00161 -0.02309 -0.02493 -1.08531 D8 -3.09470 0.00016 0.00017 -0.01241 -0.01222 -3.10692 D9 1.08306 0.00009 0.00023 -0.01442 -0.01399 1.06907 D10 -2.87803 -0.00218 -0.00157 -0.02613 -0.02765 -2.90569 D11 -0.70699 -0.00152 -0.00116 -0.02540 -0.02655 -0.73354 D12 1.31515 -0.00013 0.00006 -0.02166 -0.02158 1.29357 D13 2.77374 0.00001 -0.00017 -0.00099 -0.00122 2.77252 D14 0.59763 0.00117 0.00095 0.00056 0.00140 0.59903 D15 -1.45377 0.00241 0.00148 0.01035 0.01178 -1.44199 D16 -0.12049 0.00143 0.00115 0.01599 0.01704 -0.10345 D17 3.03973 0.00036 0.00030 0.00438 0.00478 3.04451 D18 3.00271 0.00295 0.00232 0.03389 0.03611 3.03882 D19 -0.12026 0.00188 0.00146 0.02229 0.02385 -0.09640 D20 0.95850 -0.00147 -0.00111 -0.05673 -0.05790 0.90060 D21 -1.08868 -0.00298 -0.00239 -0.05747 -0.05971 -1.14839 D22 3.04436 -0.00023 -0.00034 -0.03748 -0.03783 3.00652 D23 -2.19141 -0.00152 -0.00102 -0.06063 -0.06175 -2.25316 D24 2.04460 -0.00304 -0.00229 -0.06137 -0.06357 1.98104 D25 -0.10555 -0.00029 -0.00024 -0.04138 -0.04169 -0.14724 D26 -0.01344 -0.00123 -0.00089 -0.01976 -0.02047 -0.03391 D27 3.10728 -0.00035 -0.00022 -0.00724 -0.00738 3.09990 D28 3.13505 -0.00118 -0.00096 -0.01656 -0.01729 3.11776 D29 -0.02742 -0.00030 -0.00028 -0.00403 -0.00420 -0.03161 D30 -3.11528 0.00099 0.00077 0.01756 0.01840 -3.09688 D31 0.01310 0.00034 0.00017 0.00733 0.00760 0.02070 D32 0.01946 0.00097 0.00085 0.01441 0.01532 0.03478 D33 -3.13534 0.00032 0.00025 0.00418 0.00452 -3.13082 D34 -3.01344 -0.00286 -0.00229 -0.03828 -0.04057 -3.05401 D35 0.10921 -0.00191 -0.00150 -0.02674 -0.02822 0.08099 D36 0.12062 0.00003 -0.00020 0.00409 0.00389 0.12452 D37 -3.03991 0.00098 0.00058 0.01563 0.01624 -3.02367 D38 3.00380 0.00241 0.00184 0.03382 0.03542 3.03922 D39 -0.11446 0.00155 0.00121 0.01987 0.02085 -0.09361 D40 -0.13034 -0.00046 -0.00025 -0.00818 -0.00841 -0.13874 D41 3.03459 -0.00132 -0.00088 -0.02213 -0.02298 3.01161 D42 3.10990 0.00144 0.00110 0.02121 0.02251 3.13241 D43 -0.01238 0.00055 0.00033 0.00956 0.00996 -0.00241 D44 3.08280 -0.00006 -0.00014 -0.00173 -0.00186 3.08095 D45 -0.07532 0.00092 0.00086 0.01364 0.01458 -0.06074 D46 -0.01486 0.00091 0.00078 0.01542 0.01632 0.00146 D47 3.10405 0.00095 0.00080 0.01552 0.01650 3.12055 D48 -0.00281 -0.00125 -0.00106 -0.01868 -0.01979 -0.02259 D49 -3.13128 -0.00050 -0.00042 -0.00826 -0.00850 -3.13978 D50 1.04125 0.00135 0.00085 0.11298 0.11383 1.15508 D51 3.12561 0.00211 0.00181 0.11428 0.11607 -3.04151 D52 -1.00835 -0.00026 -0.00013 0.09720 0.09701 -0.91133 D53 3.13950 0.00211 0.00142 0.11654 0.11797 -3.02572 D54 -1.05933 0.00287 0.00237 0.11784 0.12021 -0.93912 D55 1.08990 0.00051 0.00043 0.10076 0.10116 1.19105 D56 -1.06098 -0.00090 -0.00099 0.09838 0.09745 -0.96353 D57 1.02338 -0.00015 -0.00003 0.09968 0.09969 1.12306 D58 -3.11058 -0.00251 -0.00197 0.08260 0.08063 -3.02995 D59 2.67784 -0.00108 -0.00064 0.02159 0.02097 2.69880 D60 0.52745 0.00236 0.00207 0.03915 0.04129 0.56874 D61 -1.50675 0.00306 0.00270 0.04745 0.05016 -1.45660 D62 -1.50670 -0.00144 -0.00148 0.02526 0.02377 -1.48292 D63 2.62611 0.00199 0.00123 0.04282 0.04409 2.67020 D64 0.59190 0.00269 0.00186 0.05112 0.05296 0.64486 D65 0.65071 -0.00504 -0.00400 -0.00083 -0.00480 0.64592 D66 -1.49967 -0.00160 -0.00129 0.01673 0.01552 -1.48415 D67 2.74931 -0.00091 -0.00066 0.02503 0.02439 2.77370 D68 -2.36151 0.00323 0.00226 0.04003 0.04237 -2.31914 D69 -0.23784 -0.00086 -0.00092 0.02205 0.02116 -0.21668 D70 1.82103 -0.00188 -0.00187 0.01378 0.01201 1.83304 D71 1.80513 0.00381 0.00310 0.03924 0.04239 1.84751 D72 -2.35439 -0.00028 -0.00009 0.02126 0.02118 -2.33321 D73 -0.29551 -0.00129 -0.00104 0.01300 0.01203 -0.28349 D74 -0.33188 0.00397 0.00331 0.04689 0.05016 -0.28172 D75 1.79179 -0.00013 0.00013 0.02891 0.02895 1.82074 D76 -2.43252 -0.00114 -0.00082 0.02065 0.01980 -2.41272 D77 -0.20055 0.00053 0.00043 -0.03001 -0.02959 -0.23014 D78 -2.31782 -0.00073 -0.00053 -0.02494 -0.02547 -2.34329 D79 1.88224 0.00196 0.00142 -0.01381 -0.01237 1.86986 D80 1.94585 0.00093 0.00072 -0.04025 -0.03938 1.90648 D81 -0.17142 -0.00033 -0.00024 -0.03518 -0.03526 -0.20667 D82 -2.25454 0.00236 0.00171 -0.02405 -0.02216 -2.27671 D83 -2.28564 -0.00183 -0.00121 -0.05419 -0.05541 -2.34105 D84 1.88028 -0.00309 -0.00217 -0.04913 -0.05129 1.82899 D85 -0.20284 -0.00040 -0.00022 -0.03799 -0.03820 -0.24104 D86 0.02706 -0.00037 -0.00036 -0.00692 -0.00733 0.01972 D87 -3.09580 -0.00023 -0.00027 -0.00679 -0.00716 -3.10296 D88 -3.13284 0.00020 0.00010 0.00382 0.00401 -3.12883 D89 0.02749 0.00034 0.00019 0.00396 0.00419 0.03168 D90 0.07307 -0.00002 0.00019 -0.00415 -0.00399 0.06909 D91 -3.09273 -0.00001 0.00019 -0.00412 -0.00390 -3.09663 D92 -3.05183 -0.00098 -0.00085 -0.01951 -0.02058 -3.07241 D93 0.06554 -0.00097 -0.00086 -0.01948 -0.02049 0.04505 Item Value Threshold Converged? Maximum Force 0.030995 0.002500 NO RMS Force 0.006380 0.001667 NO Maximum Displacement 0.346301 0.010000 NO RMS Displacement 0.079297 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.958876 0.000000 3 O 4.581780 2.626656 0.000000 4 O 2.871876 3.588874 3.511729 0.000000 5 O 8.720636 7.188127 9.069709 6.448098 0.000000 6 N 6.441160 6.498276 7.375634 5.120438 4.566547 7 N 5.157805 3.243403 4.708598 2.339900 4.575095 8 N 5.175994 4.613560 5.682550 3.117956 4.034889 9 N 7.316000 6.431436 7.923355 5.342517 2.273483 10 N 7.134808 4.913596 6.828692 4.476461 3.040884 11 C 1.422275 4.915398 3.477717 2.415450 8.432598 12 C 4.242755 2.474397 3.343707 1.426167 5.973569 13 C 2.398948 3.573146 2.472933 1.434024 7.780834 14 C 4.731631 1.417572 2.452466 2.345325 6.652959 15 C 3.809894 2.464608 1.422989 2.392466 7.908314 16 C 6.253764 5.770665 6.952409 4.455060 3.471715 17 C 5.499169 4.121691 5.574296 2.959473 3.578729 18 C 7.597715 6.207701 7.952396 5.325680 1.230543 19 C 6.729383 5.024714 6.786462 4.209724 2.357869 20 C 6.270800 3.903837 5.673041 3.526063 4.261350 21 H 0.971674 6.771368 5.287577 3.726746 9.264819 22 H 6.560719 0.973280 3.589908 3.946468 6.523216 23 H 4.327803 3.592650 0.972204 3.918213 9.808163 24 H 5.843160 6.376651 6.918683 4.850855 5.463207 25 H 7.370205 7.351484 8.318494 6.103374 4.646727 26 H 4.380578 4.425242 5.056454 2.612840 5.025358 27 H 2.079640 5.233218 3.308498 3.355013 9.422727 28 H 2.083203 5.079481 4.014512 2.632501 7.935773 29 H 4.592128 2.571669 3.336887 2.082247 6.591936 30 H 2.578539 3.885570 2.485397 2.065058 8.446630 31 H 5.106227 2.055368 3.256789 2.790621 6.137936 32 H 4.024592 3.099872 2.058540 3.035301 8.154059 33 H 6.591187 3.947020 5.669271 3.927042 5.152696 6 7 8 9 10 6 N 0.000000 7 N 4.781270 0.000000 8 N 2.312405 2.482812 0.000000 9 N 2.293579 4.060895 2.353203 0.000000 10 N 5.419696 2.247827 3.549230 3.729682 0.000000 11 C 5.871282 4.677999 4.603053 6.890981 6.830852 12 C 5.367414 1.437064 3.141800 5.177821 3.629258 13 C 5.934576 3.560099 4.188164 6.518513 5.779612 14 C 5.411638 2.526880 3.505749 5.593558 4.588319 15 C 5.983502 3.710724 4.324874 6.611055 5.919034 16 C 1.342862 3.656995 1.368780 1.307294 4.082149 17 C 3.549194 1.364149 1.367841 2.714088 2.249404 18 C 3.579300 3.581412 2.806003 1.376794 2.580154 19 C 4.075951 2.217246 2.411061 2.398552 1.368492 20 C 5.714001 1.381435 3.530499 4.468137 1.317916 21 H 6.630437 5.970568 5.672919 7.727105 7.907476 22 H 6.357166 2.963789 4.452538 5.991046 4.261618 23 H 7.805783 5.452920 6.243723 8.545979 7.631077 24 H 0.992835 4.955335 2.525210 3.202040 5.958827 25 H 0.992773 5.631228 3.210547 2.481891 6.005179 26 H 2.535342 2.773143 0.995950 3.250775 4.308830 27 H 6.658452 5.567359 5.520706 7.824924 7.773785 28 H 4.934088 4.625501 3.983492 6.196467 6.696208 29 H 6.439070 2.065944 4.177249 6.080407 3.903511 30 H 6.963898 4.048905 5.103372 7.382219 6.178165 31 H 4.523993 2.658083 2.867254 4.859951 4.534706 32 H 5.636107 4.341592 4.361292 6.609811 6.508096 33 H 6.750580 2.156293 4.523929 5.528543 2.112462 11 12 13 14 15 11 C 0.000000 12 C 3.615430 0.000000 13 C 1.522736 2.285337 0.000000 14 C 3.680448 1.545616 2.433362 0.000000 15 C 2.589272 2.422043 1.552198 1.543503 0.000000 16 C 5.736366 4.486215 5.495706 4.759257 5.586198 17 C 5.016984 2.517740 4.225994 3.249616 4.372688 18 C 7.243916 4.917418 6.624921 5.549159 6.745525 19 C 6.361198 3.622938 5.533330 4.416979 5.671067 20 C 5.930825 2.521325 4.732156 3.608060 4.879337 21 H 1.942284 5.118536 3.234418 5.509152 4.515084 22 H 5.588997 2.641543 4.237435 1.933606 3.284932 23 H 3.263641 4.051337 2.631683 3.276472 1.938330 24 H 5.215321 5.278544 5.467103 5.199173 5.527367 25 H 6.827084 6.308146 6.925777 6.330176 6.938944 26 H 3.705108 2.954417 3.463896 3.147681 3.647565 27 H 1.100022 4.382317 2.145858 4.156692 2.777419 28 H 1.100066 3.792256 2.158035 3.738534 2.873836 29 H 4.117833 1.098246 2.655842 2.159574 2.848682 30 H 2.144810 2.709113 1.098980 3.042852 2.171910 31 H 3.985022 2.177761 3.047566 1.098009 2.165179 32 H 2.631040 3.238154 2.201439 2.172430 1.099016 33 H 6.300901 2.835474 4.976826 3.919879 5.116473 16 17 18 19 20 16 C 0.000000 17 C 2.336806 0.000000 18 C 2.359676 2.439711 0.000000 19 C 2.733894 1.388631 1.452268 0.000000 20 C 4.450042 2.179995 3.573530 2.137987 0.000000 21 H 6.621075 6.165858 8.139540 7.394338 7.118862 22 H 5.506185 3.783149 5.633334 4.465677 3.378417 23 H 7.498428 6.261813 8.660825 7.530000 6.473896 24 H 2.052113 3.882694 4.403376 4.673090 6.054097 25 H 2.014432 4.340620 3.856762 4.639912 6.454517 26 H 2.076730 2.061774 3.798303 3.307766 4.032184 27 H 6.629293 5.963649 8.219553 7.329756 6.816644 28 H 4.971475 4.667958 6.725985 6.022139 5.960913 29 H 5.499520 3.368198 5.642303 4.246919 2.618723 30 H 6.439849 4.936863 7.345894 6.146226 5.013891 31 H 3.973581 2.903983 5.000419 4.081961 3.821292 32 H 5.477773 4.717729 6.954895 6.056597 5.605126 33 H 5.504627 3.204056 4.579885 3.171834 1.067250 21 22 23 24 25 21 H 0.000000 22 H 7.387257 0.000000 23 H 4.927474 4.555231 0.000000 24 H 5.948544 6.384181 7.249012 0.000000 25 H 7.507062 7.150860 8.752982 1.713893 0.000000 26 H 4.833944 4.477407 5.513350 2.341141 3.522525 27 H 2.318659 6.024237 2.811281 5.923380 7.591391 28 H 2.303609 5.661941 3.910236 4.206420 5.861871 29 H 5.536525 2.759424 4.056045 6.369518 7.370088 30 H 3.479740 4.585502 2.532190 6.530736 7.956649 31 H 5.771513 2.273060 3.993084 4.333520 5.400971 32 H 4.537691 3.871095 2.287367 5.058209 6.551178 33 H 7.497891 3.447604 6.480738 7.042829 7.509798 26 27 28 29 30 26 H 0.000000 27 H 4.587498 0.000000 28 H 3.015992 1.782338 0.000000 29 H 4.037060 4.784818 4.533293 0.000000 30 H 4.462813 2.516230 3.056588 2.624919 0.000000 31 H 2.544730 4.497782 3.728913 3.047025 3.877867 32 H 3.571367 2.636411 2.590364 3.853120 3.004313 33 H 4.922503 7.117552 6.499161 2.492937 5.036675 31 32 33 31 H 0.000000 32 H 2.279319 0.000000 33 H 4.368946 5.977912 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.264563 2.279418 -1.908203 2 8 0 -1.758272 -2.323736 1.563146 3 8 0 -4.029480 -1.086427 1.104886 4 8 0 -1.503259 0.221394 -0.954253 5 8 0 4.888912 -0.425359 -0.406696 6 7 0 2.227233 2.806732 1.416050 7 7 0 0.370777 -1.126152 -0.570538 8 7 0 1.201617 1.011633 0.380219 9 7 0 3.546159 1.159488 0.517425 10 7 0 2.377686 -2.006482 -1.070602 11 6 0 -3.225226 1.865825 -0.547960 12 6 0 -1.054693 -1.022755 -0.420554 13 6 0 -2.848484 0.391666 -0.487561 14 6 0 -1.578925 -1.021139 1.033443 15 6 0 -2.902982 -0.234421 0.931722 16 6 0 2.355682 1.642383 0.759491 17 6 0 1.322174 -0.223751 -0.194482 18 6 0 3.753742 -0.032102 -0.140285 19 6 0 2.559396 -0.779891 -0.491614 20 6 0 1.072361 -2.180968 -1.121454 21 1 0 -3.493147 3.223819 -1.910507 22 1 0 -0.877784 -2.738122 1.580437 23 1 0 -4.817862 -0.528022 0.996177 24 1 0 1.346643 3.245909 1.547978 25 1 0 3.044931 3.237482 1.778573 26 1 0 0.307508 1.437960 0.483809 27 1 0 -4.210889 1.998118 -0.077837 28 1 0 -2.491870 2.459108 0.018036 29 1 0 -1.521402 -1.860774 -0.955393 30 1 0 -3.521173 -0.171549 -1.149403 31 1 0 -0.883928 -0.467175 1.678210 32 1 0 -2.926486 0.543968 1.707217 33 1 0 0.596171 -3.048651 -1.520693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550711 0.2173779 0.1873770 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1651.2817025234 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.69313415 A.U. after 13 cycles Convg = 0.5081D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021774927 RMS 0.004174360 Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00247 0.00287 0.00981 0.01148 0.01326 Eigenvalues --- 0.01339 0.01382 0.01817 0.02245 0.02288 Eigenvalues --- 0.02355 0.02365 0.02397 0.02454 0.02556 Eigenvalues --- 0.02633 0.02872 0.03012 0.03037 0.03269 Eigenvalues --- 0.03314 0.03671 0.04200 0.04887 0.05026 Eigenvalues --- 0.05157 0.05313 0.05426 0.05895 0.05928 Eigenvalues --- 0.06013 0.06184 0.07912 0.08570 0.10387 Eigenvalues --- 0.11252 0.13530 0.13702 0.15511 0.15594 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16039 0.16958 0.19164 0.20051 0.22110 Eigenvalues --- 0.22772 0.23720 0.24818 0.24991 0.24994 Eigenvalues --- 0.24998 0.25119 0.25258 0.25804 0.27156 Eigenvalues --- 0.27837 0.28195 0.33932 0.34105 0.34275 Eigenvalues --- 0.34353 0.34555 0.34586 0.38058 0.38580 Eigenvalues --- 0.38915 0.40144 0.40743 0.41464 0.41865 Eigenvalues --- 0.44203 0.45319 0.49422 0.50997 0.51310 Eigenvalues --- 0.51366 0.51457 0.53026 0.54924 0.56239 Eigenvalues --- 0.59148 0.60598 0.60928 0.61086 0.62380 Eigenvalues --- 0.68642 0.73543 0.982831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.934 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.69590 -1.69590 Cosine: 0.934 > 0.500 Length: 1.071 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.13863171 RMS(Int)= 0.00478882 Iteration 2 RMS(Cart)= 0.00909329 RMS(Int)= 0.00040060 Iteration 3 RMS(Cart)= 0.00003402 RMS(Int)= 0.00040023 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68771 -0.00287 -0.00311 -0.00679 -0.00990 2.67781 R2 1.83620 -0.00221 -0.00359 -0.00020 -0.00378 1.83241 R3 2.67882 -0.00508 -0.00649 -0.00876 -0.01525 2.66357 R4 1.83923 -0.00171 -0.00291 -0.00003 -0.00294 1.83630 R5 2.68906 -0.00404 -0.00438 -0.00885 -0.01324 2.67582 R6 1.83720 -0.00197 -0.00352 0.00033 -0.00320 1.83400 R7 2.69506 -0.00145 -0.00342 -0.00371 -0.00685 2.68821 R8 2.70991 0.00182 0.00192 0.00406 0.00628 2.71619 R9 2.32539 -0.00692 -0.00526 -0.00561 -0.01087 2.31452 R10 2.53764 0.02093 0.01963 0.00995 0.02957 2.56721 R11 1.87619 0.01342 0.01518 0.00422 0.01940 1.89558 R12 1.87607 0.01406 0.01541 0.00553 0.02095 1.89702 R13 2.71566 0.00056 0.00098 0.00068 0.00166 2.71732 R14 2.57787 0.00575 0.00817 0.00254 0.01078 2.58865 R15 2.61053 0.01059 0.01389 0.00720 0.02112 2.63166 R16 2.58662 0.01671 0.01851 0.00877 0.02742 2.61404 R17 2.58484 0.00690 0.00796 0.00225 0.01037 2.59521 R18 1.88207 0.01417 0.01613 0.00459 0.02071 1.90279 R19 2.47043 -0.00468 -0.00618 -0.00398 -0.01017 2.46026 R20 2.60176 0.02177 0.02372 0.01467 0.03823 2.63999 R21 2.58608 0.01085 0.01200 0.00787 0.01980 2.60587 R22 2.49050 -0.01071 -0.01630 -0.00414 -0.02050 2.47000 R23 2.87755 -0.00452 -0.01193 -0.00054 -0.01247 2.86508 R24 2.07874 0.00224 0.00436 0.00181 0.00616 2.08491 R25 2.07882 0.00180 0.00412 0.00013 0.00425 2.08307 R26 2.92079 0.00040 -0.00087 -0.00031 -0.00144 2.91935 R27 2.07539 0.00042 0.00067 0.00097 0.00164 2.07703 R28 2.93323 0.00125 0.00403 0.00637 0.01046 2.94369 R29 2.07677 0.00050 0.00154 -0.00061 0.00093 2.07770 R30 2.91680 0.00101 0.00342 0.00566 0.00878 2.92557 R31 2.07494 0.00124 0.00244 0.00115 0.00359 2.07853 R32 2.07684 0.00108 0.00246 0.00033 0.00279 2.07963 R33 2.62413 -0.00641 -0.01092 -0.00741 -0.01829 2.60584 R34 2.74439 0.01513 0.02239 0.00576 0.02801 2.77239 R35 2.01681 0.01063 0.01638 0.00460 0.02098 2.03779 A1 1.86650 0.00349 0.01548 0.00381 0.01929 1.88579 A2 1.85815 0.00199 0.00843 0.00291 0.01134 1.86949 A3 1.85923 0.00257 0.01048 0.00440 0.01488 1.87411 A4 1.85131 -0.00140 -0.01177 0.00170 -0.01104 1.84027 A5 2.13335 0.00405 0.01640 0.00425 0.02038 2.15373 A6 2.06685 -0.00381 -0.01704 -0.00433 -0.02164 2.04521 A7 2.08298 -0.00024 0.00077 0.00006 0.00056 2.08354 A8 2.23373 0.00177 0.00866 -0.00346 0.00489 2.23863 A9 2.21471 -0.00019 -0.00092 0.00233 0.00110 2.21581 A10 1.83469 -0.00158 -0.00777 0.00079 -0.00712 1.82757 A11 2.04687 -0.00652 -0.02266 -0.00365 -0.02749 2.01938 A12 2.13039 0.00466 0.01540 0.00629 0.01996 2.15035 A13 2.10532 0.00178 0.00670 -0.00415 0.00093 2.10625 A14 2.14772 -0.00189 -0.00604 0.00346 -0.00284 2.14489 A15 1.84056 0.00069 -0.00244 0.00247 -0.00014 1.84042 A16 1.90318 -0.00301 -0.00842 0.00252 -0.00584 1.89734 A17 1.92728 0.00268 0.01406 0.00452 0.01847 1.94575 A18 1.93230 0.00288 0.02077 -0.00623 0.01446 1.94675 A19 1.89776 -0.00109 -0.01310 0.00776 -0.00539 1.89236 A20 1.91428 -0.00107 -0.00660 -0.00567 -0.01231 1.90197 A21 1.88872 -0.00044 -0.00696 -0.00276 -0.01017 1.87854 A22 1.91314 -0.00080 0.00216 -0.00054 0.00205 1.91519 A23 1.81774 0.00106 0.00028 -0.00964 -0.01067 1.80708 A24 1.92811 0.00157 0.02419 -0.00021 0.02441 1.95253 A25 2.02049 -0.00026 -0.00023 -0.00374 -0.00340 2.01709 A26 1.89210 -0.00107 -0.01805 0.00760 -0.01082 1.88128 A27 1.89103 -0.00029 -0.00541 0.00600 0.00053 1.89156 A28 1.91148 0.00021 -0.00028 0.00803 0.00802 1.91950 A29 1.85732 0.00063 0.00397 0.00043 0.00368 1.86100 A30 1.89374 0.00012 0.01135 -0.01138 0.00008 1.89381 A31 2.00212 -0.00095 -0.00405 0.00287 -0.00066 2.00146 A32 1.89738 0.00085 0.00536 -0.00338 0.00171 1.89910 A33 1.89912 -0.00082 -0.01544 0.00258 -0.01301 1.88612 A34 1.97520 0.00132 0.00284 0.00602 0.00961 1.98481 A35 1.96541 -0.00188 -0.01281 0.00684 -0.00538 1.96003 A36 1.90102 0.00191 0.02650 0.00125 0.02750 1.92851 A37 1.80235 -0.00024 -0.00910 -0.00442 -0.01551 1.78684 A38 1.91585 -0.00160 -0.00994 -0.00852 -0.01855 1.89731 A39 1.90130 0.00029 0.00042 -0.00198 -0.00134 1.89996 A40 1.96121 0.00197 0.00674 -0.00442 0.00216 1.96338 A41 1.94539 -0.00235 -0.01835 0.00003 -0.01774 1.92765 A42 1.89786 0.00158 0.02418 -0.00209 0.02184 1.91970 A43 1.80877 -0.00098 -0.00393 -0.00471 -0.01017 1.79860 A44 1.93936 -0.00098 -0.00833 0.00504 -0.00279 1.93657 A45 1.91011 0.00058 -0.00237 0.00651 0.00455 1.91466 A46 2.04247 -0.00475 -0.01871 -0.00062 -0.01942 2.02305 A47 2.09199 -0.00100 -0.00476 0.00044 -0.00441 2.08759 A48 2.14870 0.00575 0.02360 0.00014 0.02384 2.17254 A49 2.28076 -0.00500 -0.01363 -0.00781 -0.02166 2.25910 A50 1.87283 -0.00053 0.00149 0.00147 0.00287 1.87570 A51 2.12956 0.00553 0.01229 0.00638 0.01878 2.14834 A52 2.11660 0.00197 0.00126 0.00261 0.00397 2.12056 A53 2.14329 0.00398 0.01279 0.00450 0.01738 2.16067 A54 2.02330 -0.00595 -0.01393 -0.00711 -0.02138 2.00192 A55 1.90836 0.00117 0.00296 -0.00047 0.00246 1.91082 A56 2.30915 -0.00436 -0.01262 -0.00173 -0.01432 2.29483 A57 2.06547 0.00319 0.00967 0.00248 0.01205 2.07752 A58 1.96767 0.00025 0.00555 -0.00299 0.00247 1.97014 A59 2.14524 -0.00415 -0.02027 -0.00693 -0.02726 2.11798 A60 2.17001 0.00390 0.01453 0.01056 0.02504 2.19505 D1 -3.12643 -0.00004 -0.00687 0.01417 0.00730 -3.11913 D2 1.07260 0.00155 0.00583 0.00034 0.00640 1.07900 D3 -1.01881 -0.00151 -0.00737 0.00487 -0.00274 -1.02155 D4 1.09723 0.00106 0.03380 0.03207 0.06671 1.16394 D5 3.13328 0.00036 0.01510 0.03520 0.04961 -3.10029 D6 -1.03884 0.00083 0.02575 0.03801 0.06360 -0.97524 D7 -1.08531 -0.00142 -0.02463 -0.02753 -0.05301 -1.13831 D8 -3.10692 0.00008 -0.01207 -0.01884 -0.03039 -3.13731 D9 1.06907 -0.00020 -0.01382 -0.02559 -0.03908 1.02999 D10 -2.90569 -0.00094 -0.02732 -0.01033 -0.03735 -2.94304 D11 -0.73354 -0.00105 -0.02623 -0.02092 -0.04670 -0.78024 D12 1.29357 -0.00009 -0.02132 -0.01924 -0.04060 1.25297 D13 2.77252 0.00010 -0.00120 -0.00717 -0.00867 2.76385 D14 0.59903 0.00074 0.00138 -0.01577 -0.01512 0.58391 D15 -1.44199 0.00131 0.01164 -0.01331 -0.00191 -1.44390 D16 -0.10345 0.00095 0.01683 0.00743 0.02413 -0.07932 D17 3.04451 0.00054 0.00472 0.01469 0.01955 3.06406 D18 3.03882 0.00225 0.03567 0.02847 0.06400 3.10282 D19 -0.09640 0.00184 0.02356 0.03573 0.05942 -0.03698 D20 0.90060 -0.00108 -0.05719 -0.03711 -0.09467 0.80593 D21 -1.14839 -0.00170 -0.05898 -0.02188 -0.08025 -1.22864 D22 3.00652 -0.00031 -0.03737 -0.03304 -0.07034 2.93619 D23 -2.25316 -0.00165 -0.06100 -0.08122 -0.14280 -2.39597 D24 1.98104 -0.00226 -0.06279 -0.06599 -0.12839 1.85265 D25 -0.14724 -0.00087 -0.04118 -0.07715 -0.11847 -0.26571 D26 -0.03391 -0.00084 -0.02022 -0.02002 -0.03990 -0.07381 D27 3.09990 -0.00031 -0.00729 -0.01503 -0.02239 3.07751 D28 3.11776 -0.00037 -0.01708 0.01650 -0.00017 3.11759 D29 -0.03161 0.00016 -0.00414 0.02150 0.01734 -0.01427 D30 -3.09688 0.00045 0.01818 -0.00411 0.01411 -3.08277 D31 0.02070 0.00052 0.00751 0.02470 0.03203 0.05273 D32 0.03478 0.00001 0.01513 -0.04015 -0.02490 0.00988 D33 -3.13082 0.00008 0.00446 -0.01134 -0.00698 -3.13780 D34 -3.05401 -0.00199 -0.04007 -0.02102 -0.06110 -3.11511 D35 0.08099 -0.00160 -0.02788 -0.02854 -0.05639 0.02460 D36 0.12452 0.00043 0.00385 0.02594 0.03008 0.15460 D37 -3.02367 0.00082 0.01604 0.01842 0.03479 -2.98888 D38 3.03922 0.00169 0.03499 0.02651 0.06078 3.10000 D39 -0.09361 0.00112 0.02060 0.02091 0.04094 -0.05267 D40 -0.13874 -0.00062 -0.00830 -0.01950 -0.02747 -0.16621 D41 3.01161 -0.00119 -0.02270 -0.02510 -0.04731 2.96430 D42 3.13241 0.00108 0.02223 0.01312 0.03588 -3.11490 D43 -0.00241 0.00069 0.00984 0.02085 0.03106 0.02864 D44 3.08095 0.00023 -0.00183 0.02063 0.01874 3.09969 D45 -0.06074 0.00047 0.01441 -0.00477 0.00992 -0.05082 D46 0.00146 0.00021 0.01612 -0.02582 -0.00960 -0.00814 D47 3.12055 0.00050 0.01630 -0.01027 0.00611 3.12666 D48 -0.02259 -0.00013 -0.01955 0.04108 0.02141 -0.00118 D49 -3.13978 -0.00007 -0.00839 0.01207 0.00341 -3.13637 D50 1.15508 0.00035 0.11244 -0.13221 -0.01958 1.13550 D51 -3.04151 0.00068 0.11465 -0.12388 -0.00936 -3.05086 D52 -0.91133 -0.00040 0.09583 -0.12111 -0.02536 -0.93669 D53 -3.02572 0.00115 0.11653 -0.12056 -0.00389 -3.02960 D54 -0.93912 0.00148 0.11875 -0.11223 0.00633 -0.93279 D55 1.19105 0.00040 0.09992 -0.10946 -0.00967 1.18139 D56 -0.96353 -0.00063 0.09626 -0.12260 -0.02608 -0.98961 D57 1.12306 -0.00030 0.09847 -0.11427 -0.01586 1.10720 D58 -3.02995 -0.00139 0.07965 -0.11150 -0.03186 -3.06181 D59 2.69880 -0.00033 0.02071 0.05757 0.07819 2.77699 D60 0.56874 0.00139 0.04078 0.04884 0.08967 0.65841 D61 -1.45660 0.00188 0.04954 0.05712 0.10666 -1.34994 D62 -1.48292 -0.00073 0.02348 0.04792 0.07135 -1.41157 D63 2.67020 0.00099 0.04355 0.03920 0.08283 2.75303 D64 0.64486 0.00148 0.05231 0.04748 0.09983 0.74469 D65 0.64592 -0.00253 -0.00474 0.05994 0.05533 0.70125 D66 -1.48415 -0.00081 0.01533 0.05121 0.06681 -1.41734 D67 2.77370 -0.00032 0.02409 0.05949 0.08380 2.85750 D68 -2.31914 0.00209 0.04185 0.05223 0.09440 -2.22474 D69 -0.21668 -0.00032 0.02090 0.04704 0.06808 -0.14860 D70 1.83304 -0.00066 0.01186 0.05442 0.06645 1.89949 D71 1.84751 0.00197 0.04187 0.03997 0.08197 1.92948 D72 -2.33321 -0.00044 0.02092 0.03478 0.05565 -2.27756 D73 -0.28349 -0.00078 0.01188 0.04216 0.05402 -0.22947 D74 -0.28172 0.00215 0.04955 0.04044 0.08992 -0.19180 D75 1.82074 -0.00026 0.02860 0.03525 0.06361 1.88435 D76 -2.41272 -0.00060 0.01956 0.04263 0.06197 -2.35075 D77 -0.23014 -0.00001 -0.02923 -0.07231 -0.10149 -0.33163 D78 -2.34329 -0.00055 -0.02516 -0.06420 -0.08915 -2.43244 D79 1.86986 0.00084 -0.01222 -0.07059 -0.08262 1.78724 D80 1.90648 0.00042 -0.03890 -0.06414 -0.10259 1.80389 D81 -0.20667 -0.00012 -0.03483 -0.05603 -0.09026 -0.29693 D82 -2.27671 0.00127 -0.02189 -0.06242 -0.08372 -2.36043 D83 -2.34105 -0.00140 -0.05473 -0.07696 -0.13184 -2.47289 D84 1.82899 -0.00194 -0.05067 -0.06886 -0.11951 1.70948 D85 -0.24104 -0.00055 -0.03773 -0.07524 -0.11297 -0.35401 D86 0.01972 -0.00017 -0.00724 0.00203 -0.00533 0.01439 D87 -3.10296 -0.00030 -0.00707 -0.01098 -0.01842 -3.12138 D88 -3.12883 0.00025 0.00396 0.00643 0.01059 -3.11823 D89 0.03168 0.00012 0.00413 -0.00659 -0.00250 0.02918 D90 0.06909 -0.00069 -0.00394 -0.04450 -0.04850 0.02058 D91 -3.09663 -0.00042 -0.00385 -0.02786 -0.03170 -3.12834 D92 -3.07241 -0.00093 -0.02033 -0.01867 -0.03945 -3.11186 D93 0.04505 -0.00066 -0.02024 -0.00203 -0.02265 0.02240 Item Value Threshold Converged? Maximum Force 0.021775 0.002500 NO RMS Force 0.004174 0.001667 NO Maximum Displacement 0.624742 0.010000 NO RMS Displacement 0.140884 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.957811 0.000000 3 O 4.603580 2.614080 0.000000 4 O 2.856145 3.590275 3.479131 0.000000 5 O 8.718420 7.138944 9.049225 6.458769 0.000000 6 N 6.164656 6.652108 7.572445 5.004959 4.587927 7 N 5.143735 3.206806 4.625967 2.339349 4.593562 8 N 5.015503 4.666968 5.752780 3.022517 4.068035 9 N 7.193901 6.475788 7.998741 5.291898 2.289062 10 N 7.174855 4.802822 6.700097 4.505615 3.061939 11 C 1.417036 4.902268 3.512982 2.419471 8.481501 12 C 4.221606 2.474917 3.255420 1.422541 5.992483 13 C 2.384314 3.596577 2.473712 1.437347 7.809214 14 C 4.697094 1.409502 2.435842 2.332182 6.671031 15 C 3.802448 2.457556 1.415985 2.402888 7.972187 16 C 6.076625 5.854779 7.071038 4.370576 3.477996 17 C 5.446791 4.120245 5.570544 2.934134 3.589236 18 C 7.565180 6.194956 7.963810 5.322186 1.224791 19 C 6.707943 4.967666 6.731606 4.201167 2.377290 20 C 6.335271 3.789234 5.523375 3.579585 4.272956 21 H 0.969671 6.766119 5.334211 3.715208 9.273129 22 H 6.562848 0.971725 3.575944 3.963408 6.454188 23 H 4.407571 3.572819 0.970512 3.927789 9.833331 24 H 5.521600 6.569309 7.163251 4.731165 5.500941 25 H 7.086047 7.537432 8.548756 5.995637 4.649495 26 H 4.138999 4.534318 5.176341 2.465292 5.066194 27 H 2.090536 5.221917 3.364259 3.358741 9.481920 28 H 2.090484 5.005455 4.031749 2.638495 8.014896 29 H 4.592682 2.596195 3.179761 2.096806 6.602714 30 H 2.576020 3.957314 2.464744 2.068353 8.451325 31 H 4.974850 2.069336 3.280678 2.709715 6.182332 32 H 4.011156 3.062130 2.069192 3.073895 8.307851 33 H 6.678943 3.773890 5.431008 3.986895 5.186916 6 7 8 9 10 6 N 0.000000 7 N 4.794056 0.000000 8 N 2.324105 2.480445 0.000000 9 N 2.299628 4.075942 2.376430 0.000000 10 N 5.441724 2.250172 3.564508 3.753183 0.000000 11 C 5.792587 4.687245 4.560890 6.883737 6.872438 12 C 5.381118 1.437941 3.134515 5.192909 3.630443 13 C 5.908828 3.560277 4.162579 6.520618 5.793768 14 C 5.558443 2.524257 3.580518 5.668760 4.551601 15 C 6.173427 3.719725 4.434522 6.729107 5.907625 16 C 1.358510 3.659652 1.383290 1.301913 4.088190 17 C 3.558871 1.369855 1.373329 2.720995 2.251983 18 C 3.606102 3.600730 2.844038 1.397023 2.595015 19 C 4.086468 2.216338 2.419794 2.411844 1.378969 20 C 5.733075 1.392614 3.540407 4.484980 1.307070 21 H 6.335579 5.963156 5.519220 7.606327 7.957255 22 H 6.478635 2.953284 4.489525 6.011757 4.159054 23 H 8.035457 5.406265 6.348610 8.660674 7.543832 24 H 1.003099 4.981858 2.549157 3.224172 5.995118 25 H 1.003858 5.651420 3.229562 2.472204 6.026199 26 H 2.561499 2.768504 1.006911 3.284357 4.323032 27 H 6.659641 5.573138 5.522231 7.856413 7.801685 28 H 4.894311 4.644552 3.974279 6.224888 6.753474 29 H 6.437617 2.059479 4.158148 6.084824 3.898387 30 H 6.897533 4.036724 5.048012 7.352814 6.179542 31 H 4.701173 2.668771 2.960179 4.961140 4.528586 32 H 5.967568 4.407644 4.579485 6.837755 6.559236 33 H 6.774276 2.159829 4.532984 5.559190 2.125781 11 12 13 14 15 11 C 0.000000 12 C 3.604256 0.000000 13 C 1.516137 2.275584 0.000000 14 C 3.650238 1.544852 2.431573 0.000000 15 C 2.587881 2.410124 1.557735 1.548146 0.000000 16 C 5.704316 4.492967 5.485333 4.861164 5.731660 17 C 5.028374 2.526632 4.233550 3.288406 4.440933 18 C 7.281347 4.938868 6.650409 5.591292 6.830549 19 C 6.381822 3.622266 5.537969 4.416101 5.704023 20 C 5.979947 2.532763 4.756617 3.563465 4.853103 21 H 1.949267 5.101329 3.227390 5.476217 4.519342 22 H 5.574800 2.681683 4.270170 1.933143 3.283913 23 H 3.354306 3.994404 2.666487 3.270597 1.941089 24 H 5.119060 5.304306 5.443503 5.375446 5.749315 25 H 6.755777 6.334594 6.911611 6.501271 7.153540 26 H 3.622863 2.941485 3.416234 3.266128 3.796279 27 H 1.103284 4.365744 2.138516 4.129426 2.767725 28 H 1.102316 3.776202 2.144902 3.668998 2.854052 29 H 4.108159 1.099116 2.642228 2.159938 2.799157 30 H 2.140670 2.700536 1.099471 3.065050 2.167406 31 H 3.873292 2.164802 2.984976 1.099909 2.169661 32 H 2.622084 3.261062 2.205431 2.180962 1.100492 33 H 6.339960 2.827903 4.984026 3.828357 5.028059 16 17 18 19 20 16 C 0.000000 17 C 2.333948 0.000000 18 C 2.371104 2.453056 0.000000 19 C 2.728372 1.378953 1.467088 0.000000 20 C 4.454828 2.187425 3.584473 2.137806 0.000000 21 H 6.443512 6.122023 8.115577 7.382337 7.189460 22 H 5.563506 3.777764 5.601726 4.403448 3.287795 23 H 7.654006 6.295803 8.715238 7.516287 6.365485 24 H 2.086159 3.910367 4.447556 4.698972 6.088862 25 H 2.024661 4.352291 3.868492 4.647683 6.476031 26 H 2.110201 2.076301 3.843714 3.320172 4.041187 27 H 6.651801 5.990094 8.274715 7.355260 6.844713 28 H 4.978368 4.701995 6.795214 6.066370 6.015432 29 H 5.492148 3.366208 5.652689 4.238974 2.627437 30 H 6.393679 4.921792 7.344400 6.130750 5.033341 31 H 4.103510 2.958194 5.069426 4.104985 3.802337 32 H 5.746334 4.867474 7.134612 6.168733 5.627350 33 H 5.516589 3.215738 4.608278 3.188992 1.078353 21 22 23 24 25 21 H 0.000000 22 H 7.378380 0.000000 23 H 5.038464 4.536899 0.000000 24 H 5.597240 6.540922 7.525110 0.000000 25 H 7.198178 7.302131 9.015828 1.732605 0.000000 26 H 4.601636 4.568863 5.662762 2.375826 3.559147 27 H 2.347519 6.009408 2.923180 5.921273 7.605073 28 H 2.327651 5.578934 3.988891 4.147349 5.831686 29 H 5.537736 2.854463 3.924409 6.378032 7.380737 30 H 3.478897 4.676045 2.525392 6.464067 7.898606 31 H 5.637764 2.275798 4.016931 4.535220 5.607972 32 H 4.537218 3.836942 2.296999 5.431768 6.911865 33 H 7.590590 3.321782 6.282151 7.077487 7.539923 26 27 28 29 30 26 H 0.000000 27 H 4.572780 0.000000 28 H 2.977007 1.780202 0.000000 29 H 4.004865 4.757734 4.519621 0.000000 30 H 4.377366 2.505418 3.049822 2.612833 0.000000 31 H 2.687774 4.404793 3.566767 3.048908 3.846398 32 H 3.849211 2.597134 2.575050 3.827918 2.985686 33 H 4.922669 7.120329 6.537820 2.483901 5.047145 31 32 33 31 H 0.000000 32 H 2.303917 0.000000 33 H 4.313358 5.924877 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.155307 2.500646 -1.660931 2 8 0 -1.773570 -2.388919 1.450092 3 8 0 -4.050889 -1.262358 0.835203 4 8 0 -1.473531 0.329881 -0.875457 5 8 0 4.899292 -0.540704 -0.288164 6 7 0 2.267774 2.890832 1.244399 7 7 0 0.350042 -1.105626 -0.581418 8 7 0 1.201397 1.032533 0.343826 9 7 0 3.569679 1.145470 0.504775 10 7 0 2.341523 -2.063686 -1.004972 11 6 0 -3.213560 1.931472 -0.364536 12 6 0 -1.075604 -0.968871 -0.452938 13 6 0 -2.843050 0.464433 -0.460394 14 6 0 -1.627716 -1.065809 0.986625 15 6 0 -2.985285 -0.330598 0.871609 16 6 0 2.386811 1.658758 0.684601 17 6 0 1.325180 -0.225965 -0.191796 18 6 0 3.773031 -0.101109 -0.092188 19 6 0 2.543629 -0.821049 -0.442335 20 6 0 1.044269 -2.206574 -1.076729 21 1 0 -3.373698 3.442399 -1.585641 22 1 0 -0.880731 -2.764102 1.529635 23 1 0 -4.875714 -0.756602 0.759239 24 1 0 1.391222 3.366941 1.350161 25 1 0 3.114309 3.348244 1.530552 26 1 0 0.306487 1.493205 0.371891 27 1 0 -4.226873 2.007847 0.065115 28 1 0 -2.518233 2.432187 0.328937 29 1 0 -1.544485 -1.757779 -1.057778 30 1 0 -3.484723 -0.014774 -1.213689 31 1 0 -0.969087 -0.493553 1.656350 32 1 0 -3.111197 0.351773 1.725774 33 1 0 0.525632 -3.068940 -1.464267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549902 0.2217060 0.1835544 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1650.2201575041 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.70020561 A.U. after 14 cycles Convg = 0.4254D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009444648 RMS 0.001466999 Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00247 0.00267 0.01003 0.01047 0.01320 Eigenvalues --- 0.01339 0.01383 0.01812 0.02213 0.02285 Eigenvalues --- 0.02358 0.02374 0.02396 0.02470 0.02549 Eigenvalues --- 0.02633 0.02890 0.03025 0.03034 0.03255 Eigenvalues --- 0.03318 0.03728 0.04245 0.04979 0.05093 Eigenvalues --- 0.05220 0.05411 0.05496 0.05848 0.05995 Eigenvalues --- 0.06065 0.06144 0.07852 0.08507 0.10115 Eigenvalues --- 0.11149 0.13321 0.13682 0.15474 0.15663 Eigenvalues --- 0.15955 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16136 0.16894 0.19026 0.20045 0.22086 Eigenvalues --- 0.23600 0.23715 0.24820 0.24958 0.24999 Eigenvalues --- 0.25002 0.25122 0.25366 0.25777 0.27168 Eigenvalues --- 0.27757 0.28339 0.33936 0.34106 0.34288 Eigenvalues --- 0.34367 0.34566 0.34623 0.38324 0.38536 Eigenvalues --- 0.39430 0.40145 0.40902 0.41465 0.41870 Eigenvalues --- 0.44262 0.45969 0.49856 0.51309 0.51355 Eigenvalues --- 0.51435 0.51847 0.53227 0.55290 0.56212 Eigenvalues --- 0.59094 0.60614 0.60928 0.61086 0.63129 Eigenvalues --- 0.69264 0.74888 0.987201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.653 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.76001 -0.76001 Cosine: 0.653 > 0.500 Length: 1.532 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.20541743 RMS(Int)= 0.00921433 Iteration 2 RMS(Cart)= 0.01932359 RMS(Int)= 0.00084914 Iteration 3 RMS(Cart)= 0.00013288 RMS(Int)= 0.00084653 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00084653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67781 -0.00154 -0.00635 -0.00260 -0.00896 2.66885 R2 1.83241 -0.00045 -0.00243 0.00056 -0.00187 1.83054 R3 2.66357 -0.00249 -0.00979 -0.00375 -0.01354 2.65003 R4 1.83630 -0.00044 -0.00189 0.00018 -0.00170 1.83459 R5 2.67582 -0.00132 -0.00849 -0.00068 -0.00917 2.66665 R6 1.83400 -0.00057 -0.00205 0.00004 -0.00201 1.83199 R7 2.68821 -0.00057 -0.00440 -0.00070 -0.00415 2.68407 R8 2.71619 0.00070 0.00403 0.00305 0.00762 2.72381 R9 2.31452 -0.00489 -0.00698 -0.00434 -0.01132 2.30320 R10 2.56721 0.00656 0.01898 0.00150 0.02047 2.58769 R11 1.89558 0.00305 0.01245 -0.00171 0.01074 1.90632 R12 1.89702 0.00351 0.01344 -0.00099 0.01245 1.90947 R13 2.71732 0.00057 0.00106 0.00150 0.00257 2.71988 R14 2.58865 0.00162 0.00692 -0.00023 0.00679 2.59545 R15 2.63166 0.00396 0.01356 0.00251 0.01610 2.64776 R16 2.61404 0.00560 0.01760 0.00204 0.01990 2.63394 R17 2.59521 0.00120 0.00666 -0.00202 0.00493 2.60014 R18 1.90279 0.00365 0.01329 -0.00078 0.01252 1.91530 R19 2.46026 -0.00303 -0.00653 -0.00341 -0.00996 2.45030 R20 2.63999 0.00944 0.02453 0.00793 0.03217 2.67216 R21 2.60587 0.00401 0.01271 0.00251 0.01512 2.62099 R22 2.47000 -0.00238 -0.01315 0.00218 -0.01104 2.45896 R23 2.86508 -0.00054 -0.00800 0.00429 -0.00371 2.86137 R24 2.08491 0.00021 0.00396 -0.00190 0.00206 2.08697 R25 2.08307 0.00102 0.00273 0.00208 0.00481 2.08788 R26 2.91935 0.00033 -0.00093 -0.00181 -0.00284 2.91651 R27 2.07703 0.00007 0.00105 -0.00022 0.00084 2.07786 R28 2.94369 0.00105 0.00672 0.00600 0.01225 2.95595 R29 2.07770 0.00007 0.00060 -0.00037 0.00023 2.07793 R30 2.92557 -0.00048 0.00563 -0.00624 -0.00142 2.92416 R31 2.07853 0.00032 0.00231 -0.00016 0.00214 2.08067 R32 2.07963 0.00015 0.00179 -0.00076 0.00103 2.08066 R33 2.60584 -0.00150 -0.01174 0.00106 -0.01063 2.59521 R34 2.77239 0.00394 0.01797 -0.00122 0.01648 2.78888 R35 2.03779 0.00271 0.01347 -0.00118 0.01229 2.05008 A1 1.88579 0.00077 0.01238 -0.00256 0.00982 1.89560 A2 1.86949 0.00077 0.00728 0.00160 0.00887 1.87836 A3 1.87411 0.00115 0.00955 0.00363 0.01318 1.88729 A4 1.84027 -0.00071 -0.00708 0.00453 -0.00466 1.83561 A5 2.15373 0.00102 0.01308 -0.00196 0.01064 2.16437 A6 2.04521 -0.00111 -0.01389 0.00011 -0.01425 2.03095 A7 2.08354 0.00006 0.00036 0.00105 0.00093 2.08447 A8 2.23863 0.00055 0.00314 -0.00006 0.00270 2.24133 A9 2.21581 0.00007 0.00071 0.00084 0.00114 2.21695 A10 1.82757 -0.00063 -0.00457 -0.00131 -0.00621 1.82136 A11 2.01938 -0.00163 -0.01764 0.00063 -0.01954 1.99985 A12 2.15035 0.00181 0.01281 0.00230 0.01131 2.16165 A13 2.10625 -0.00040 0.00060 -0.01054 -0.01312 2.09314 A14 2.14489 -0.00049 -0.00182 0.00190 -0.00045 2.14444 A15 1.84042 -0.00011 -0.00009 -0.00101 -0.00149 1.83893 A16 1.89734 -0.00059 -0.00375 0.00314 -0.00060 1.89673 A17 1.94575 0.00082 0.01185 -0.00368 0.00813 1.95388 A18 1.94675 0.00077 0.00928 0.00514 0.01435 1.96110 A19 1.89236 -0.00111 -0.00346 -0.01131 -0.01480 1.87756 A20 1.90197 0.00031 -0.00790 0.01029 0.00233 1.90430 A21 1.87854 -0.00026 -0.00653 -0.00378 -0.01053 1.86802 A22 1.91519 -0.00051 0.00131 -0.00239 -0.00037 1.91482 A23 1.80708 0.00054 -0.00684 -0.00471 -0.01374 1.79334 A24 1.95253 0.00029 0.01567 -0.00382 0.01243 1.96496 A25 2.01709 0.00003 -0.00219 0.00142 0.00052 2.01761 A26 1.88128 -0.00016 -0.00694 0.00471 -0.00267 1.87861 A27 1.89156 -0.00015 0.00034 0.00424 0.00451 1.89607 A28 1.91950 -0.00012 0.00515 -0.00559 0.00043 1.91993 A29 1.86100 0.00038 0.00236 0.00668 0.00670 1.86770 A30 1.89381 -0.00013 0.00005 -0.00498 -0.00442 1.88939 A31 2.00146 -0.00058 -0.00042 -0.00286 -0.00188 1.99958 A32 1.89910 0.00079 0.00110 0.00869 0.00925 1.90835 A33 1.88612 -0.00034 -0.00835 -0.00228 -0.01066 1.87546 A34 1.98481 0.00088 0.00617 0.01146 0.01947 2.00428 A35 1.96003 -0.00088 -0.00345 0.00225 0.00030 1.96033 A36 1.92851 0.00085 0.01765 0.00661 0.02360 1.95211 A37 1.78684 0.00018 -0.00995 -0.00500 -0.01914 1.76770 A38 1.89731 -0.00094 -0.01190 -0.00825 -0.02018 1.87713 A39 1.89996 -0.00021 -0.00086 -0.00901 -0.00947 1.89049 A40 1.96338 0.00082 0.00139 -0.00112 0.00056 1.96393 A41 1.92765 -0.00114 -0.01139 -0.00859 -0.01873 1.90892 A42 1.91970 0.00067 0.01401 0.00575 0.01898 1.93868 A43 1.79860 -0.00049 -0.00653 -0.00454 -0.01514 1.78345 A44 1.93657 -0.00027 -0.00179 0.00490 0.00450 1.94107 A45 1.91466 0.00031 0.00292 0.00288 0.00704 1.92171 A46 2.02305 -0.00160 -0.01246 -0.00102 -0.01363 2.00942 A47 2.08759 -0.00002 -0.00283 0.00159 -0.00137 2.08621 A48 2.17254 0.00162 0.01530 -0.00059 0.01492 2.18746 A49 2.25910 -0.00203 -0.01390 -0.00303 -0.01712 2.24198 A50 1.87570 0.00021 0.00184 0.00162 0.00327 1.87897 A51 2.14834 0.00181 0.01205 0.00143 0.01374 2.16208 A52 2.12056 0.00036 0.00255 -0.00150 0.00123 2.12179 A53 2.16067 0.00197 0.01115 0.00428 0.01562 2.17629 A54 2.00192 -0.00233 -0.01372 -0.00250 -0.01700 1.98492 A55 1.91082 0.00033 0.00158 -0.00035 0.00116 1.91198 A56 2.29483 -0.00139 -0.00919 -0.00077 -0.00975 2.28508 A57 2.07752 0.00106 0.00773 0.00109 0.00860 2.08612 A58 1.97014 0.00019 0.00159 0.00071 0.00195 1.97209 A59 2.11798 -0.00153 -0.01750 -0.00271 -0.02033 2.09765 A60 2.19505 0.00134 0.01607 0.00174 0.01768 2.21273 D1 -3.11913 -0.00067 0.00468 -0.02107 -0.01641 -3.13554 D2 1.07900 0.00057 0.00411 -0.00686 -0.00267 1.07634 D3 -1.02155 -0.00020 -0.00176 -0.00304 -0.00486 -1.02642 D4 1.16394 0.00049 0.04281 0.03608 0.08055 1.24449 D5 -3.10029 0.00071 0.03184 0.03886 0.06918 -3.03111 D6 -0.97524 0.00044 0.04082 0.03356 0.07423 -0.90101 D7 -1.13831 -0.00095 -0.03402 -0.03864 -0.07453 -1.21284 D8 -3.13731 -0.00013 -0.01950 -0.02699 -0.04482 3.10105 D9 1.02999 -0.00021 -0.02508 -0.02877 -0.05367 0.97632 D10 -2.94304 -0.00009 -0.02397 0.00861 -0.01466 -2.95770 D11 -0.78024 -0.00000 -0.02997 0.00624 -0.02229 -0.80253 D12 1.25297 0.00026 -0.02605 0.00675 -0.01908 1.23389 D13 2.76385 -0.00048 -0.00557 -0.05714 -0.06317 2.70068 D14 0.58391 0.00006 -0.00971 -0.05451 -0.06551 0.51840 D15 -1.44390 0.00032 -0.00123 -0.05285 -0.05435 -1.49825 D16 -0.07932 0.00033 0.01549 0.00138 0.01695 -0.06237 D17 3.06406 0.00049 0.01255 0.01598 0.02847 3.09253 D18 3.10282 0.00122 0.04107 0.02443 0.06556 -3.11481 D19 -0.03698 0.00139 0.03814 0.03903 0.07707 0.04009 D20 0.80593 -0.00067 -0.06075 -0.06544 -0.12686 0.67907 D21 -1.22864 -0.00101 -0.05150 -0.05861 -0.10939 -1.33803 D22 2.93619 -0.00072 -0.04514 -0.06860 -0.11356 2.82263 D23 -2.39597 -0.00100 -0.09165 -0.07887 -0.17135 -2.56732 D24 1.85265 -0.00134 -0.08240 -0.07205 -0.15388 1.69877 D25 -0.26571 -0.00105 -0.07603 -0.08204 -0.15804 -0.42375 D26 -0.07381 -0.00085 -0.02561 -0.04112 -0.06634 -0.14015 D27 3.07751 -0.00076 -0.01437 -0.04317 -0.05752 3.01999 D28 3.11759 -0.00059 -0.00011 -0.03007 -0.02984 3.08775 D29 -0.01427 -0.00050 0.01113 -0.03212 -0.02102 -0.03529 D30 -3.08277 0.00124 0.00906 0.06975 0.07882 -3.00395 D31 0.05273 0.00051 0.02056 0.02614 0.04677 0.09950 D32 0.00988 0.00100 -0.01598 0.05887 0.04307 0.05295 D33 -3.13780 0.00027 -0.00448 0.01526 0.01101 -3.12679 D34 -3.11511 -0.00098 -0.03921 -0.02272 -0.06196 3.10612 D35 0.02460 -0.00116 -0.03619 -0.03811 -0.07426 -0.04966 D36 0.15460 0.00099 0.01931 0.04549 0.06552 0.22012 D37 -2.98888 0.00081 0.02233 0.03010 0.05321 -2.93566 D38 3.10000 0.00096 0.03901 0.02884 0.06702 -3.11616 D39 -0.05267 0.00084 0.02628 0.03117 0.05680 0.00414 D40 -0.16621 -0.00079 -0.01763 -0.03652 -0.05305 -0.21926 D41 2.96430 -0.00090 -0.03036 -0.03419 -0.06327 2.90104 D42 -3.11490 0.00022 0.02303 -0.00718 0.01639 -3.09851 D43 0.02864 0.00040 0.01993 0.00874 0.02920 0.05785 D44 3.09969 -0.00010 0.01203 -0.00800 0.00403 3.10372 D45 -0.05082 0.00059 0.00636 0.02630 0.03274 -0.01808 D46 -0.00814 0.00070 -0.00616 0.03687 0.03083 0.02269 D47 3.12666 0.00066 0.00392 0.02993 0.03381 -3.12271 D48 -0.00118 -0.00106 0.01374 -0.05943 -0.04581 -0.04700 D49 -3.13637 -0.00028 0.00219 -0.01352 -0.01105 3.13576 D50 1.13550 0.00045 -0.01256 0.04337 0.03156 1.16707 D51 -3.05086 0.00046 -0.00601 0.04592 0.03928 -3.01158 D52 -0.93669 0.00021 -0.01627 0.04749 0.03110 -0.90559 D53 -3.02960 0.00044 -0.00249 0.03401 0.03223 -2.99737 D54 -0.93279 0.00044 0.00406 0.03655 0.03995 -0.89283 D55 1.18139 0.00020 -0.00620 0.03813 0.03177 1.21316 D56 -0.98961 -0.00031 -0.01674 0.02888 0.01292 -0.97670 D57 1.10720 -0.00031 -0.01018 0.03142 0.02064 1.12784 D58 -3.06181 -0.00055 -0.02045 0.03299 0.01246 -3.04935 D59 2.77699 -0.00012 0.05018 0.05162 0.10144 2.87843 D60 0.65841 0.00037 0.05755 0.04612 0.10350 0.76191 D61 -1.34994 0.00089 0.06845 0.06198 0.13040 -1.21954 D62 -1.41157 -0.00036 0.04579 0.04620 0.09185 -1.31972 D63 2.75303 0.00012 0.05316 0.04069 0.09391 2.84694 D64 0.74469 0.00065 0.06407 0.05656 0.12081 0.86550 D65 0.70125 -0.00066 0.03551 0.05648 0.09217 0.79342 D66 -1.41734 -0.00017 0.04288 0.05098 0.09423 -1.32311 D67 2.85750 0.00035 0.05378 0.06684 0.12113 2.97863 D68 -2.22474 0.00109 0.06058 0.09341 0.15458 -2.07016 D69 -0.14860 -0.00015 0.04369 0.07992 0.12378 -0.02482 D70 1.89949 -0.00019 0.04265 0.08302 0.12568 2.02517 D71 1.92948 0.00134 0.05261 0.09750 0.15035 2.07984 D72 -2.27756 0.00010 0.03572 0.08400 0.11955 -2.15800 D73 -0.22947 0.00006 0.03467 0.08710 0.12145 -0.10802 D74 -0.19180 0.00096 0.05771 0.08992 0.14756 -0.04423 D75 1.88435 -0.00028 0.04082 0.07642 0.11677 2.00111 D76 -2.35075 -0.00032 0.03977 0.07952 0.11866 -2.23209 D77 -0.33163 -0.00042 -0.06513 -0.09332 -0.15837 -0.49000 D78 -2.43244 -0.00055 -0.05722 -0.08525 -0.14201 -2.57445 D79 1.78724 -0.00011 -0.05302 -0.08982 -0.14232 1.64493 D80 1.80389 0.00029 -0.06584 -0.08153 -0.14683 1.65705 D81 -0.29693 0.00016 -0.05792 -0.07346 -0.13047 -0.42739 D82 -2.36043 0.00060 -0.05373 -0.07803 -0.13078 -2.49120 D83 -2.47289 -0.00077 -0.08461 -0.09686 -0.18187 -2.65475 D84 1.70948 -0.00090 -0.07670 -0.08879 -0.16550 1.54398 D85 -0.35401 -0.00046 -0.07250 -0.09336 -0.16581 -0.51982 D86 0.01439 -0.00010 -0.00342 -0.00154 -0.00493 0.00946 D87 -3.12138 -0.00005 -0.01182 0.00441 -0.00744 -3.12882 D88 -3.11823 0.00001 0.00680 -0.00340 0.00360 -3.11463 D89 0.02918 0.00006 -0.00160 0.00256 0.00109 0.03027 D90 0.02058 -0.00001 -0.03113 0.01153 -0.01954 0.00104 D91 -3.12834 -0.00006 -0.02035 0.00405 -0.01635 3.13850 D92 -3.11186 -0.00071 -0.02532 -0.02363 -0.04920 3.12212 D93 0.02240 -0.00076 -0.01454 -0.03112 -0.04600 -0.02360 Item Value Threshold Converged? Maximum Force 0.009445 0.002500 NO RMS Force 0.001467 0.001667 YES Maximum Displacement 0.880499 0.010000 NO RMS Displacement 0.209557 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.963431 0.000000 3 O 4.634993 2.626800 0.000000 4 O 2.872226 3.595217 3.420916 0.000000 5 O 8.721302 7.059129 8.974923 6.460789 0.000000 6 N 5.785569 6.848520 7.762749 4.860840 4.602531 7 N 5.162832 3.173289 4.500695 2.338369 4.607038 8 N 4.807601 4.760229 5.813590 2.904929 4.089412 9 N 7.032097 6.529945 8.044800 5.222253 2.299907 10 N 7.271454 4.645130 6.508210 4.544428 3.078424 11 C 1.412296 4.866688 3.580735 2.421465 8.464848 12 C 4.235386 2.483274 3.127386 1.420347 6.003797 13 C 2.378393 3.629766 2.475736 1.441379 7.817986 14 C 4.656586 1.402336 2.415448 2.316668 6.672099 15 C 3.799449 2.451348 1.411132 2.417351 8.013707 16 C 5.837241 5.971641 7.173543 4.263626 3.481267 17 C 5.393245 4.130127 5.533359 2.896465 3.595655 18 C 7.533508 6.158928 7.924984 5.309612 1.218801 19 C 6.710084 4.895334 6.632719 4.193423 2.389779 20 C 6.444011 3.658916 5.316651 3.630387 4.282969 21 H 0.968682 6.749063 5.390215 3.733259 9.273478 22 H 6.558835 0.970824 3.585473 3.978670 6.356468 23 H 4.507513 3.566816 0.969448 3.922788 9.809102 24 H 5.060203 6.808806 7.404609 4.571401 5.524305 25 H 6.697381 7.755448 8.761108 5.855879 4.652809 26 H 3.832398 4.704369 5.302077 2.287242 5.087218 27 H 2.092892 5.169841 3.460392 3.353246 9.456103 28 H 2.098252 4.893666 4.105972 2.636885 7.981976 29 H 4.638801 2.648425 2.958488 2.103796 6.619755 30 H 2.566010 4.081632 2.448465 2.068714 8.461946 31 H 4.786930 2.080393 3.301686 2.609890 6.223232 32 H 4.002720 2.999089 2.078733 3.143281 8.459054 33 H 6.827019 3.586002 5.133581 4.048582 5.212668 6 7 8 9 10 6 N 0.000000 7 N 4.797035 0.000000 8 N 2.332171 2.475911 0.000000 9 N 2.303632 4.083739 2.390484 0.000000 10 N 5.454801 2.254036 3.575073 3.769484 0.000000 11 C 5.638582 4.675443 4.456586 6.802694 6.889078 12 C 5.386798 1.439300 3.127766 5.200190 3.631630 13 C 5.846605 3.562273 4.113687 6.493795 5.813572 14 C 5.752072 2.524517 3.698333 5.759801 4.485672 15 C 6.404852 3.721318 4.574737 6.855058 5.865664 16 C 1.369345 3.658506 1.393824 1.296644 4.091962 17 C 3.562867 1.373451 1.375936 2.723578 2.254858 18 C 3.627643 3.613759 2.871354 1.414048 2.604505 19 C 4.092594 2.217346 2.426079 2.420122 1.386970 20 C 5.740261 1.401136 3.544442 4.494910 1.301227 21 H 5.929604 5.980763 5.312804 7.435387 8.052593 22 H 6.643138 2.957922 4.568706 6.045107 4.014347 23 H 8.270201 5.323540 6.450947 8.753134 7.398943 24 H 1.008783 4.989313 2.561959 3.236581 6.013963 25 H 1.010448 5.656025 3.241028 2.467605 6.035683 26 H 2.580762 2.751095 1.013534 3.302347 4.321817 27 H 6.575867 5.547481 5.453353 7.798557 7.789171 28 H 4.818868 4.613456 3.905829 6.164506 6.732157 29 H 6.403734 2.059026 4.124686 6.076607 3.917660 30 H 6.751648 4.051110 4.953253 7.289651 6.231314 31 H 4.955022 2.693825 3.123310 5.100128 4.503293 32 H 6.419219 4.482990 4.881579 7.120318 6.581743 33 H 6.781615 2.160712 4.533935 5.577214 2.135538 11 12 13 14 15 11 C 0.000000 12 C 3.586851 0.000000 13 C 1.514172 2.273022 0.000000 14 C 3.583903 1.543349 2.421350 0.000000 15 C 2.590168 2.389721 1.564219 1.547397 0.000000 16 C 5.599395 4.495922 5.444705 4.999277 5.902841 17 C 4.991129 2.532733 4.226128 3.341211 4.511141 18 C 7.255972 4.951843 6.655358 5.622268 6.899380 19 C 6.360082 3.622119 5.536948 4.410228 5.726232 20 C 6.008092 2.542302 4.785236 3.505360 4.803079 21 H 1.950922 5.111384 3.225170 5.423381 4.521028 22 H 5.515645 2.735637 4.303928 1.932191 3.279357 23 H 3.503823 3.906570 2.710991 3.259310 1.944909 24 H 4.943992 5.314186 5.374749 5.601683 6.019356 25 H 6.606163 6.345650 6.854903 6.710300 7.401556 26 H 3.501790 2.927116 3.351638 3.452604 4.004958 27 H 1.104374 4.333040 2.126570 4.044837 2.737430 28 H 1.104859 3.736978 2.146792 3.560588 2.867450 29 H 4.108085 1.099559 2.638192 2.162306 2.727984 30 H 2.145840 2.723452 1.099591 3.105333 2.165128 31 H 3.668402 2.149210 2.879043 1.101042 2.162779 32 H 2.618954 3.288428 2.214846 2.185875 1.101036 33 H 6.375265 2.823067 5.007950 3.721543 4.913001 16 17 18 19 20 16 C 0.000000 17 C 2.330580 0.000000 18 C 2.381367 2.462050 0.000000 19 C 2.724291 1.373326 1.475809 0.000000 20 C 4.455067 2.191773 3.591269 2.138496 0.000000 21 H 6.195522 6.069036 8.081314 7.383376 7.294755 22 H 5.656969 3.791244 5.548930 4.330551 3.200397 23 H 7.801293 6.302056 8.725574 7.464246 6.203380 24 H 2.106665 3.922663 4.478243 4.712176 6.101422 25 H 2.031020 4.355229 3.880026 4.649926 6.481307 26 H 2.131652 2.076528 3.870729 3.320265 4.030433 27 H 6.589490 5.956361 8.248516 7.323116 6.842838 28 H 4.917965 4.663709 6.764018 6.027537 6.004158 29 H 5.466539 3.360484 5.662819 4.242157 2.656370 30 H 6.296735 4.901781 7.339937 6.134420 5.099653 31 H 4.296856 3.045649 5.142021 4.137214 3.784285 32 H 6.099392 5.050376 7.324618 6.289643 5.628463 33 H 5.519602 3.221190 4.626211 3.200309 1.084855 21 22 23 24 25 21 H 0.000000 22 H 7.340616 0.000000 23 H 5.173821 4.531333 0.000000 24 H 5.097661 6.742968 7.811646 0.000000 25 H 6.776299 7.487203 9.273650 1.743672 0.000000 26 H 4.311312 4.720235 5.828209 2.400350 3.580659 27 H 2.356781 5.930505 3.112561 5.836024 7.528110 28 H 2.345742 5.422287 4.158102 4.080005 5.765118 29 H 5.579748 2.993094 3.735970 6.339893 7.350398 30 H 3.470641 4.817056 2.516247 6.293966 7.752374 31 H 5.428999 2.271922 4.035506 4.818397 5.883068 32 H 4.532859 3.774368 2.300267 5.944374 7.387553 33 H 7.734228 3.206909 6.026120 7.086198 7.547796 26 27 28 29 30 26 H 0.000000 27 H 4.517678 0.000000 28 H 2.948099 1.776244 0.000000 29 H 3.939880 4.737518 4.496218 0.000000 30 H 4.230388 2.512434 3.056335 2.644381 0.000000 31 H 2.934545 4.191142 3.306828 3.050352 3.793753 32 H 4.259624 2.505506 2.628309 3.784362 2.954966 33 H 4.901977 7.114358 6.523029 2.509893 5.129563 31 32 33 31 H 0.000000 32 H 2.333925 0.000000 33 H 4.254180 5.835376 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.036065 2.766597 -1.267243 2 8 0 -1.800035 -2.455815 1.332978 3 8 0 -4.043959 -1.423311 0.439208 4 8 0 -1.440085 0.428142 -0.783344 5 8 0 4.885350 -0.683245 -0.079440 6 7 0 2.315585 3.002392 0.918403 7 7 0 0.325069 -1.093290 -0.589837 8 7 0 1.204013 1.069618 0.234433 9 7 0 3.583198 1.135000 0.457179 10 7 0 2.294322 -2.160814 -0.841059 11 6 0 -3.142218 2.002230 -0.084426 12 6 0 -1.099935 -0.918755 -0.487449 13 6 0 -2.826405 0.557739 -0.410656 14 6 0 -1.696804 -1.119144 0.921635 15 6 0 -3.080372 -0.444584 0.763069 16 6 0 2.415693 1.695285 0.522730 17 6 0 1.320632 -0.229370 -0.204009 18 6 0 3.773124 -0.192841 0.009632 19 6 0 2.519414 -0.883226 -0.350359 20 6 0 1.006262 -2.245019 -1.005381 21 1 0 -3.232894 3.691344 -1.056419 22 1 0 -0.901703 -2.779727 1.507844 23 1 0 -4.908217 -0.988052 0.380583 24 1 0 1.448214 3.516226 0.954232 25 1 0 3.184648 3.481336 1.109053 26 1 0 0.325638 1.563312 0.124997 27 1 0 -4.162491 2.033543 0.337124 28 1 0 -2.454623 2.353174 0.705994 29 1 0 -1.573476 -1.634624 -1.174705 30 1 0 -3.443444 0.233139 -1.260950 31 1 0 -1.097875 -0.519289 1.624309 32 1 0 -3.350926 0.086346 1.688918 33 1 0 0.453852 -3.099899 -1.380793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5526696 0.2292441 0.1797368 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1651.2400544348 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.70304006 A.U. after 14 cycles Convg = 0.4218D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002545725 RMS 0.000701638 Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00210 0.00258 0.00912 0.01076 0.01317 Eigenvalues --- 0.01339 0.01384 0.01790 0.02215 0.02286 Eigenvalues --- 0.02359 0.02371 0.02402 0.02521 0.02623 Eigenvalues --- 0.02892 0.03004 0.03035 0.03160 0.03282 Eigenvalues --- 0.03348 0.03758 0.04254 0.04989 0.05127 Eigenvalues --- 0.05242 0.05523 0.05539 0.05747 0.05966 Eigenvalues --- 0.06092 0.06441 0.07838 0.08513 0.09831 Eigenvalues --- 0.11097 0.13160 0.13705 0.15328 0.15381 Eigenvalues --- 0.15951 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16261 0.16821 0.18997 0.20061 0.22064 Eigenvalues --- 0.23671 0.24312 0.24800 0.24926 0.24997 Eigenvalues --- 0.25055 0.25112 0.25395 0.25756 0.27161 Eigenvalues --- 0.27603 0.28373 0.33938 0.34108 0.34293 Eigenvalues --- 0.34369 0.34606 0.34632 0.38417 0.38495 Eigenvalues --- 0.39905 0.40147 0.41230 0.41470 0.42023 Eigenvalues --- 0.44271 0.46443 0.49982 0.51309 0.51360 Eigenvalues --- 0.51441 0.52081 0.54038 0.55923 0.56182 Eigenvalues --- 0.59134 0.60623 0.60930 0.61087 0.64054 Eigenvalues --- 0.69545 0.76819 0.986931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.871 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.12789 -0.12789 Cosine: 0.871 > 0.500 Length: 1.148 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.16944136 RMS(Int)= 0.00634785 Iteration 2 RMS(Cart)= 0.01180169 RMS(Int)= 0.00059311 Iteration 3 RMS(Cart)= 0.00003264 RMS(Int)= 0.00059275 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66885 0.00095 -0.00115 0.00012 -0.00103 2.66783 R2 1.83054 0.00045 -0.00024 -0.00034 -0.00058 1.82996 R3 2.65003 -0.00020 -0.00173 -0.00495 -0.00669 2.64335 R4 1.83459 0.00013 -0.00022 -0.00083 -0.00105 1.83354 R5 2.66665 0.00068 -0.00117 -0.00071 -0.00188 2.66477 R6 1.83199 0.00021 -0.00026 -0.00092 -0.00118 1.83081 R7 2.68407 0.00055 -0.00053 0.00208 0.00225 2.68632 R8 2.72381 0.00065 0.00097 0.00617 0.00705 2.73087 R9 2.30320 -0.00040 -0.00145 -0.00358 -0.00503 2.29817 R10 2.58769 -0.00224 0.00262 0.00659 0.00920 2.59689 R11 1.90632 -0.00239 0.00137 0.00256 0.00393 1.91025 R12 1.90947 -0.00242 0.00159 0.00295 0.00454 1.91401 R13 2.71988 0.00052 0.00033 0.00235 0.00267 2.72256 R14 2.59545 -0.00041 0.00087 0.00278 0.00375 2.59920 R15 2.64776 -0.00087 0.00206 0.00535 0.00746 2.65522 R16 2.63394 -0.00122 0.00255 0.00733 0.01003 2.64398 R17 2.60014 -0.00124 0.00063 0.00111 0.00189 2.60203 R18 1.91530 -0.00161 0.00160 0.00471 0.00631 1.92161 R19 2.45030 -0.00041 -0.00127 -0.00365 -0.00492 2.44538 R20 2.67216 0.00064 0.00411 0.01449 0.01845 2.69062 R21 2.62099 -0.00068 0.00193 0.00493 0.00677 2.62776 R22 2.45896 0.00226 -0.00141 -0.00126 -0.00274 2.45622 R23 2.86137 0.00085 -0.00047 -0.00025 -0.00073 2.86064 R24 2.08697 -0.00026 0.00026 0.00049 0.00075 2.08772 R25 2.08788 -0.00050 0.00061 0.00072 0.00134 2.08922 R26 2.91651 -0.00022 -0.00036 -0.00253 -0.00234 2.91416 R27 2.07786 -0.00015 0.00011 -0.00024 -0.00014 2.07773 R28 2.95595 0.00049 0.00157 0.00465 0.00542 2.96137 R29 2.07793 -0.00046 0.00003 -0.00107 -0.00105 2.07688 R30 2.92416 -0.00098 -0.00018 -0.00846 -0.00895 2.91521 R31 2.08067 0.00002 0.00027 0.00108 0.00136 2.08202 R32 2.08066 -0.00058 0.00013 -0.00113 -0.00100 2.07966 R33 2.59521 0.00163 -0.00136 -0.00003 -0.00138 2.59383 R34 2.78888 -0.00255 0.00211 0.00367 0.00562 2.79450 R35 2.05008 -0.00165 0.00157 0.00305 0.00462 2.05470 A1 1.89560 -0.00046 0.00126 0.00224 0.00350 1.89910 A2 1.87836 0.00008 0.00113 0.00461 0.00574 1.88410 A3 1.88729 0.00008 0.00169 0.00619 0.00788 1.89517 A4 1.83561 0.00068 -0.00060 0.01626 0.01322 1.84883 A5 2.16437 -0.00087 0.00136 -0.00045 0.00057 2.16495 A6 2.03095 0.00066 -0.00182 -0.00307 -0.00523 2.02572 A7 2.08447 0.00016 0.00012 0.00053 0.00030 2.08477 A8 2.24133 0.00044 0.00035 0.00219 0.00160 2.24293 A9 2.21695 -0.00110 0.00015 -0.00768 -0.00833 2.20862 A10 1.82136 0.00059 -0.00079 -0.00009 -0.00176 1.81960 A11 1.99985 0.00114 -0.00250 -0.00592 -0.00961 1.99024 A12 2.16165 -0.00008 0.00145 0.00219 0.00145 2.16310 A13 2.09314 -0.00125 -0.00168 -0.01433 -0.01774 2.07539 A14 2.14444 -0.00007 -0.00006 -0.00178 -0.00188 2.14256 A15 1.83893 -0.00013 -0.00019 -0.00011 -0.00078 1.83816 A16 1.89673 0.00036 -0.00008 -0.00127 -0.00135 1.89539 A17 1.95388 -0.00018 0.00104 0.00579 0.00682 1.96070 A18 1.96110 -0.00050 0.00183 0.00158 0.00340 1.96451 A19 1.87756 0.00036 -0.00189 -0.00240 -0.00430 1.87326 A20 1.90430 -0.00014 0.00030 -0.00231 -0.00202 1.90227 A21 1.86802 0.00013 -0.00135 -0.00171 -0.00309 1.86493 A22 1.91482 0.00065 -0.00005 -0.00011 0.00017 1.91499 A23 1.79334 -0.00008 -0.00176 -0.00006 -0.00264 1.79070 A24 1.96496 -0.00080 0.00159 -0.00110 0.00060 1.96556 A25 2.01761 -0.00060 0.00007 -0.00432 -0.00348 2.01413 A26 1.87861 0.00052 -0.00034 0.00194 0.00148 1.88009 A27 1.89607 0.00022 0.00058 0.00345 0.00374 1.89981 A28 1.91993 0.00053 0.00005 -0.00343 -0.00248 1.91745 A29 1.86770 -0.00093 0.00086 0.00285 0.00136 1.86906 A30 1.88939 -0.00010 -0.00057 -0.00158 -0.00157 1.88783 A31 1.99958 0.00017 -0.00024 -0.00202 -0.00114 1.99844 A32 1.90835 -0.00036 0.00118 0.00307 0.00372 1.91207 A33 1.87546 0.00066 -0.00136 0.00113 0.00002 1.87548 A34 2.00428 -0.00005 0.00249 0.00950 0.01283 2.01712 A35 1.96033 0.00014 0.00004 -0.00124 -0.00026 1.96007 A36 1.95211 0.00013 0.00302 0.01291 0.01554 1.96765 A37 1.76770 0.00038 -0.00245 -0.00750 -0.01218 1.75552 A38 1.87713 -0.00021 -0.00258 -0.01126 -0.01368 1.86345 A39 1.89049 -0.00041 -0.00121 -0.00542 -0.00646 1.88402 A40 1.96393 -0.00049 0.00007 -0.00472 -0.00404 1.95989 A41 1.90892 -0.00045 -0.00240 -0.01615 -0.01769 1.89122 A42 1.93868 0.00015 0.00243 0.00839 0.01022 1.94890 A43 1.78345 0.00077 -0.00194 -0.00255 -0.00774 1.77572 A44 1.94107 0.00004 0.00058 0.00611 0.00758 1.94865 A45 1.92171 0.00000 0.00090 0.00774 0.00969 1.93140 A46 2.00942 0.00028 -0.00174 -0.00594 -0.00784 2.00159 A47 2.08621 0.00044 -0.00018 0.00063 0.00031 2.08652 A48 2.18746 -0.00071 0.00191 0.00530 0.00750 2.19497 A49 2.24198 0.00069 -0.00219 -0.00455 -0.00690 2.23509 A50 1.87897 -0.00010 0.00042 0.00064 0.00086 1.87983 A51 2.16208 -0.00060 0.00176 0.00370 0.00573 2.16781 A52 2.12179 -0.00064 0.00016 -0.00148 -0.00138 2.12041 A53 2.17629 0.00012 0.00200 0.00695 0.00889 2.18519 A54 1.98492 0.00054 -0.00217 -0.00484 -0.00738 1.97754 A55 1.91198 -0.00007 0.00015 0.00119 0.00108 1.91306 A56 2.28508 0.00038 -0.00125 -0.00403 -0.00518 2.27990 A57 2.08612 -0.00030 0.00110 0.00289 0.00402 2.09014 A58 1.97209 -0.00019 0.00025 0.00234 0.00193 1.97402 A59 2.09765 0.00064 -0.00260 -0.00434 -0.00732 2.09032 A60 2.21273 -0.00039 0.00226 0.00414 0.00601 2.21874 D1 -3.13554 0.00011 -0.00210 -0.01622 -0.01832 3.12933 D2 1.07634 -0.00046 -0.00034 -0.01593 -0.01626 1.06008 D3 -1.02642 -0.00014 -0.00062 -0.01897 -0.01960 -1.04602 D4 1.24449 -0.00004 0.01030 0.04483 0.05602 1.30051 D5 -3.03111 0.00051 0.00885 0.04065 0.04870 -2.98242 D6 -0.90101 0.00018 0.00949 0.04216 0.05157 -0.84944 D7 -1.21284 -0.00005 -0.00953 -0.04889 -0.05975 -1.27259 D8 3.10105 -0.00045 -0.00573 -0.03350 -0.03789 3.06317 D9 0.97632 -0.00025 -0.00686 -0.03784 -0.04471 0.93160 D10 -2.95770 0.00119 -0.00187 0.04487 0.04353 -2.91416 D11 -0.80253 0.00077 -0.00285 0.03969 0.03800 -0.76453 D12 1.23389 0.00061 -0.00244 0.04320 0.04115 1.27504 D13 2.70068 -0.00066 -0.00808 -0.09949 -0.10766 2.59302 D14 0.51840 -0.00059 -0.00838 -0.09672 -0.10559 0.41281 D15 -1.49825 -0.00084 -0.00695 -0.09872 -0.10554 -1.60379 D16 -0.06237 -0.00013 0.00217 0.00369 0.00593 -0.05644 D17 3.09253 -0.00013 0.00364 0.00388 0.00749 3.10002 D18 -3.11481 0.00054 0.00838 0.04293 0.05134 -3.06346 D19 0.04009 0.00053 0.00986 0.04311 0.05290 0.09299 D20 0.67907 0.00020 -0.01622 -0.05043 -0.06688 0.61219 D21 -1.33803 0.00022 -0.01399 -0.04757 -0.06147 -1.39950 D22 2.82263 -0.00005 -0.01452 -0.05062 -0.06510 2.75753 D23 -2.56732 -0.00096 -0.02191 -0.13277 -0.15485 -2.72217 D24 1.69877 -0.00094 -0.01968 -0.12991 -0.14944 1.54933 D25 -0.42375 -0.00122 -0.02021 -0.13296 -0.15307 -0.57683 D26 -0.14015 -0.00005 -0.00848 -0.03106 -0.03971 -0.17986 D27 3.01999 0.00009 -0.00736 -0.01854 -0.02626 2.99373 D28 3.08775 0.00099 -0.00382 0.03718 0.03345 3.12120 D29 -0.03529 0.00113 -0.00269 0.04971 0.04690 0.01161 D30 -3.00395 -0.00095 0.01008 -0.00672 0.00311 -3.00084 D31 0.09950 0.00056 0.00598 0.04991 0.05556 0.15506 D32 0.05295 -0.00187 0.00551 -0.07304 -0.06749 -0.01454 D33 -3.12679 -0.00036 0.00141 -0.01640 -0.01503 3.14136 D34 3.10612 -0.00014 -0.00792 -0.02939 -0.03733 3.06879 D35 -0.04966 -0.00012 -0.00950 -0.02964 -0.03907 -0.08873 D36 0.22012 0.00086 0.00838 0.05217 0.06087 0.28099 D37 -2.93566 0.00088 0.00681 0.05192 0.05912 -2.87654 D38 -3.11616 0.00040 0.00857 0.04433 0.05252 -3.06364 D39 0.00414 0.00024 0.00726 0.02990 0.03695 0.04109 D40 -0.21926 -0.00039 -0.00678 -0.03118 -0.03735 -0.25662 D41 2.90104 -0.00055 -0.00809 -0.04561 -0.05293 2.84811 D42 -3.09851 0.00021 0.00210 0.01638 0.01869 -3.07982 D43 0.05785 0.00020 0.00373 0.01669 0.02057 0.07842 D44 3.10372 0.00069 0.00052 0.03191 0.03231 3.13602 D45 -0.01808 -0.00034 0.00419 -0.00201 0.00219 -0.01589 D46 0.02269 -0.00096 0.00394 -0.02975 -0.02582 -0.00312 D47 -3.12271 -0.00059 0.00432 -0.01189 -0.00774 -3.13045 D48 -0.04700 0.00176 -0.00586 0.06390 0.05801 0.01101 D49 3.13576 0.00010 -0.00141 0.00300 0.00126 3.13702 D50 1.16707 -0.00024 0.00404 -0.08045 -0.07557 1.09150 D51 -3.01158 -0.00093 0.00502 -0.08069 -0.07643 -3.08801 D52 -0.90559 -0.00022 0.00398 -0.07833 -0.07442 -0.98001 D53 -2.99737 -0.00004 0.00412 -0.07563 -0.07068 -3.06805 D54 -0.89283 -0.00073 0.00511 -0.07588 -0.07154 -0.96438 D55 1.21316 -0.00003 0.00406 -0.07352 -0.06953 1.14362 D56 -0.97670 0.00023 0.00165 -0.08014 -0.07764 -1.05434 D57 1.12784 -0.00046 0.00264 -0.08039 -0.07851 1.04934 D58 -3.04935 0.00025 0.00159 -0.07802 -0.07650 -3.12585 D59 2.87843 -0.00046 0.01297 0.03081 0.04342 2.92185 D60 0.76191 -0.00086 0.01324 0.03241 0.04530 0.80721 D61 -1.21954 -0.00049 0.01668 0.04565 0.06217 -1.15737 D62 -1.31972 -0.00004 0.01175 0.02834 0.04001 -1.27971 D63 2.84694 -0.00044 0.01201 0.02994 0.04189 2.88884 D64 0.86550 -0.00007 0.01545 0.04318 0.05876 0.92426 D65 0.79342 0.00040 0.01179 0.03056 0.04241 0.83582 D66 -1.32311 0.00000 0.01205 0.03215 0.04429 -1.27882 D67 2.97863 0.00037 0.01549 0.04539 0.06116 3.03979 D68 -2.07016 0.00045 0.01977 0.13535 0.15543 -1.91473 D69 -0.02482 0.00014 0.01583 0.11275 0.12860 0.10378 D70 2.02517 0.00059 0.01607 0.12305 0.13896 2.16413 D71 2.07984 0.00034 0.01923 0.13894 0.15834 2.23818 D72 -2.15800 0.00003 0.01529 0.11635 0.13151 -2.02649 D73 -0.10802 0.00048 0.01553 0.12665 0.14187 0.03385 D74 -0.04423 0.00020 0.01887 0.13551 0.15431 0.11008 D75 2.00111 -0.00011 0.01493 0.11292 0.12748 2.12859 D76 -2.23209 0.00034 0.01517 0.12322 0.13784 -2.09425 D77 -0.49000 -0.00037 -0.02025 -0.10536 -0.12563 -0.61563 D78 -2.57445 -0.00001 -0.01816 -0.09138 -0.10946 -2.68391 D79 1.64493 -0.00047 -0.01820 -0.10048 -0.11834 1.52659 D80 1.65705 -0.00012 -0.01878 -0.09929 -0.11799 1.53906 D81 -0.42739 0.00024 -0.01668 -0.08531 -0.10182 -0.52922 D82 -2.49120 -0.00023 -0.01672 -0.09442 -0.11070 -2.60190 D83 -2.65475 -0.00034 -0.02326 -0.11708 -0.14063 -2.79538 D84 1.54398 0.00002 -0.02117 -0.10310 -0.12446 1.41953 D85 -0.51982 -0.00044 -0.02120 -0.11220 -0.13334 -0.65316 D86 0.00946 -0.00019 -0.00063 -0.01464 -0.01526 -0.00579 D87 -3.12882 -0.00051 -0.00095 -0.03013 -0.03104 3.12333 D88 -3.11463 -0.00006 0.00046 -0.00272 -0.00229 -3.11692 D89 0.03027 -0.00039 0.00014 -0.01821 -0.01807 0.01220 D90 0.00104 -0.00105 -0.00250 -0.05152 -0.05400 -0.05296 D91 3.13850 -0.00064 -0.00209 -0.03218 -0.03439 3.10411 D92 3.12212 0.00001 -0.00629 -0.01648 -0.02272 3.09940 D93 -0.02360 0.00042 -0.00588 0.00285 -0.00311 -0.02671 Item Value Threshold Converged? Maximum Force 0.002546 0.002500 NO RMS Force 0.000702 0.001667 YES Maximum Displacement 0.662687 0.010000 NO RMS Displacement 0.170407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.921411 0.000000 3 O 4.706246 2.641342 0.000000 4 O 2.826191 3.600736 3.348121 0.000000 5 O 8.533386 7.032997 8.902614 6.460374 0.000000 6 N 5.346244 6.967730 7.814790 4.796381 4.610576 7 N 5.090725 3.159493 4.393967 2.340642 4.614678 8 N 4.509111 4.820359 5.802222 2.854840 4.099288 9 N 6.732510 6.582463 8.032880 5.191104 2.305479 10 N 7.214791 4.561111 6.372417 4.563835 3.086392 11 C 1.411752 4.808415 3.643686 2.422062 8.369734 12 C 4.206464 2.489370 3.018856 1.421539 6.011132 13 C 2.376494 3.648981 2.474034 1.445112 7.807640 14 C 4.575897 1.398798 2.395548 2.314139 6.675171 15 C 3.803536 2.444249 1.410136 2.423860 8.025444 16 C 5.495384 6.050324 7.184550 4.217553 3.482878 17 C 5.220597 4.141706 5.471051 2.881398 3.599981 18 C 7.326099 6.162692 7.870894 5.301673 1.216141 19 C 6.562746 4.867018 6.544246 4.191026 2.395669 20 C 6.446100 3.539862 5.153079 3.664088 4.289152 21 H 0.968376 6.683229 5.476965 3.702940 9.059803 22 H 6.480722 0.970270 3.596331 3.994307 6.335385 23 H 4.666416 3.560237 0.968823 3.890496 9.766388 24 H 4.566809 6.942048 7.474848 4.495084 5.533745 25 H 6.248531 7.889000 8.821444 5.789564 4.659470 26 H 3.497356 4.801859 5.317210 2.211198 5.092171 27 H 2.097432 5.153388 3.588570 3.356398 9.388118 28 H 2.100669 4.728099 4.118088 2.669843 7.879340 29 H 4.692686 2.677639 2.794130 2.105197 6.631666 30 H 2.599372 4.190201 2.448587 2.070382 8.493568 31 H 4.560465 2.088511 3.307666 2.563323 6.245442 32 H 4.009132 2.945843 2.084554 3.206794 8.544033 33 H 6.896399 3.407839 4.918864 4.091489 5.224611 6 7 8 9 10 6 N 0.000000 7 N 4.794993 0.000000 8 N 2.334919 2.474457 0.000000 9 N 2.305862 4.088133 2.397574 0.000000 10 N 5.459371 2.257629 3.581157 3.777469 0.000000 11 C 5.487225 4.636576 4.333206 6.677954 6.845271 12 C 5.390423 1.440715 3.128000 5.207583 3.632980 13 C 5.785468 3.571055 4.068740 6.459486 5.828460 14 C 5.866596 2.521865 3.766570 5.821147 4.442123 15 C 6.525203 3.712861 4.641945 6.919653 5.829408 16 C 1.374216 3.657223 1.399132 1.294042 4.093412 17 C 3.562693 1.375437 1.376934 2.725980 2.258061 18 C 3.638666 3.619886 2.884299 1.423813 2.607373 19 C 4.094932 2.219056 2.430012 2.424871 1.390551 20 C 5.742875 1.405083 3.548041 4.500997 1.299775 21 H 5.461546 5.903933 5.012389 7.112206 7.980112 22 H 6.760072 2.976364 4.634101 6.102653 3.948359 23 H 8.358798 5.247222 6.472424 8.773668 7.290450 24 H 1.010863 4.983527 2.562008 3.240474 6.016714 25 H 1.012853 5.651749 3.244571 2.468697 6.037221 26 H 2.588771 2.734905 1.016873 3.307491 4.314521 27 H 6.481860 5.530221 5.377763 7.715719 7.761507 28 H 4.802378 4.551139 3.845210 6.087165 6.641753 29 H 6.372794 2.061275 4.104107 6.068917 3.936919 30 H 6.623056 4.113355 4.890487 7.248935 6.325503 31 H 5.110466 2.700503 3.216723 5.191237 4.474866 32 H 6.703104 4.523566 5.066205 7.300025 6.579306 33 H 6.783983 2.161812 4.536401 5.586132 2.139521 11 12 13 14 15 11 C 0.000000 12 C 3.568946 0.000000 13 C 1.513787 2.288403 0.000000 14 C 3.507708 1.542108 2.412352 0.000000 15 C 2.591327 2.373140 1.567090 1.542661 0.000000 16 C 5.469179 4.500426 5.401072 5.083002 5.989638 17 C 4.910818 2.536774 4.212825 3.367680 4.536473 18 C 7.160780 4.960112 6.642174 5.647446 6.929847 19 C 6.282507 3.623893 5.530125 4.406797 5.727549 20 C 5.990596 2.541784 4.813708 3.432809 4.744095 21 H 1.952540 5.080490 3.224702 5.330247 4.526044 22 H 5.426855 2.772623 4.320039 1.932528 3.271701 23 H 3.642329 3.829966 2.741354 3.244833 1.948829 24 H 4.787496 5.313745 5.303047 5.727406 6.155055 25 H 6.456660 6.348837 6.794046 6.834651 7.531037 26 H 3.402732 2.919528 3.303961 3.559453 4.112664 27 H 1.104774 4.332839 2.123299 4.007094 2.765029 28 H 1.105568 3.690276 2.145493 3.414369 2.830033 29 H 4.137070 1.099486 2.676036 2.163943 2.688736 30 H 2.147808 2.792213 1.099038 3.153417 2.167258 31 H 3.473953 2.138290 2.795097 1.101759 2.154320 32 H 2.625269 3.307426 2.222472 2.188368 1.100508 33 H 6.381445 2.815549 5.047445 3.609960 4.814001 16 17 18 19 20 16 C 0.000000 17 C 2.328660 0.000000 18 C 2.386584 2.466907 0.000000 19 C 2.722558 1.372596 1.478785 0.000000 20 C 4.455957 2.194968 3.594133 2.139634 0.000000 21 H 5.836937 5.890534 7.853200 7.221397 7.283140 22 H 5.738075 3.818201 5.560667 4.316021 3.104187 23 H 7.846604 6.270975 8.702068 7.405642 6.070687 24 H 2.113200 3.921077 4.490038 4.713566 6.101836 25 H 2.034088 4.353409 3.888688 4.650204 6.480827 26 H 2.140131 2.069738 3.877418 3.314516 4.021550 27 H 6.508638 5.908651 8.185579 7.272052 6.834705 28 H 4.866770 4.589521 6.676231 5.935724 5.927320 29 H 5.446725 3.357353 5.667286 4.247613 2.685508 30 H 6.223206 4.914637 7.354121 6.174164 5.222092 31 H 4.414964 3.087573 5.190828 4.150488 3.722642 32 H 6.319328 5.154552 7.440570 6.356112 5.587502 33 H 5.521489 3.224770 4.632922 3.205256 1.087298 21 22 23 24 25 21 H 0.000000 22 H 7.228536 0.000000 23 H 5.357867 4.524449 0.000000 24 H 4.572381 6.870207 7.920498 0.000000 25 H 6.292791 7.620032 9.370960 1.747699 0.000000 26 H 4.000662 4.819931 5.879051 2.407800 3.584575 27 H 2.359048 5.882044 3.318710 5.742023 7.435655 28 H 2.357804 5.214744 4.252530 4.104719 5.756586 29 H 5.629415 3.072842 3.600498 6.298826 7.315177 30 H 3.492355 4.935827 2.508276 6.130061 7.617473 31 H 5.183072 2.270636 4.042898 4.984852 6.054683 32 H 4.540915 3.722353 2.298940 6.259504 7.688647 33 H 7.788255 3.060736 5.840466 7.084828 7.547395 26 27 28 29 30 26 H 0.000000 27 H 4.474228 0.000000 28 H 2.985695 1.775104 0.000000 29 H 3.891675 4.772982 4.484417 0.000000 30 H 4.121485 2.483346 3.058498 2.759074 0.000000 31 H 3.080496 4.050180 3.036592 3.047394 3.758816 32 H 4.513785 2.511423 2.621894 3.758633 2.918986 33 H 4.889673 7.121035 6.448285 2.547448 5.289224 31 32 33 31 H 0.000000 32 H 2.366343 0.000000 33 H 4.158104 5.727962 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.749470 2.962835 -0.938869 2 8 0 -1.880984 -2.463089 1.267528 3 8 0 -4.033467 -1.436409 0.131996 4 8 0 -1.433303 0.467085 -0.776723 5 8 0 4.845689 -0.793230 0.073167 6 7 0 2.350887 3.039083 0.662026 7 7 0 0.288975 -1.106357 -0.585294 8 7 0 1.197363 1.074334 0.151156 9 7 0 3.581518 1.106430 0.402413 10 7 0 2.233290 -2.248998 -0.689676 11 6 0 -3.021206 2.063805 0.115146 12 6 0 -1.135208 -0.898867 -0.519646 13 6 0 -2.813149 0.651696 -0.389048 14 6 0 -1.773881 -1.127683 0.865215 15 6 0 -3.152061 -0.467450 0.654226 16 6 0 2.428232 1.693302 0.394895 17 6 0 1.297358 -0.252333 -0.203674 18 6 0 3.749668 -0.266303 0.063923 19 6 0 2.479879 -0.945911 -0.271598 20 6 0 0.946260 -2.317996 -0.857622 21 1 0 -2.892433 3.866938 -0.622783 22 1 0 -0.996400 -2.770973 1.520793 23 1 0 -4.917435 -1.045596 0.065047 24 1 0 1.492110 3.571881 0.640309 25 1 0 3.234129 3.522438 0.772132 26 1 0 0.341795 1.578558 -0.067461 27 1 0 -4.064893 2.136055 0.470144 28 1 0 -2.371467 2.231525 0.993774 29 1 0 -1.606148 -1.578156 -1.244664 30 1 0 -3.443279 0.480153 -1.273012 31 1 0 -1.208203 -0.511064 1.581917 32 1 0 -3.527717 -0.042885 1.597490 33 1 0 0.372632 -3.181418 -1.185753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5492714 0.2375071 0.1794759 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1655.1761180510 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.70449023 A.U. after 14 cycles Convg = 0.2713D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005744218 RMS 0.001229700 Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 7.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00271 0.00776 0.01095 0.01326 Eigenvalues --- 0.01341 0.01382 0.01859 0.02231 0.02285 Eigenvalues --- 0.02356 0.02384 0.02400 0.02571 0.02670 Eigenvalues --- 0.02896 0.03004 0.03041 0.03278 0.03355 Eigenvalues --- 0.03747 0.04120 0.04580 0.05135 0.05219 Eigenvalues --- 0.05382 0.05429 0.05631 0.05679 0.05950 Eigenvalues --- 0.06164 0.06905 0.07820 0.08490 0.09650 Eigenvalues --- 0.11092 0.13055 0.13696 0.14990 0.15625 Eigenvalues --- 0.15969 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16379 0.16870 0.18794 0.20086 0.22059 Eigenvalues --- 0.23658 0.24240 0.24550 0.24941 0.24990 Eigenvalues --- 0.25033 0.25101 0.25625 0.25706 0.27136 Eigenvalues --- 0.27498 0.28390 0.33941 0.34102 0.34282 Eigenvalues --- 0.34370 0.34602 0.34638 0.38638 0.38691 Eigenvalues --- 0.39907 0.40126 0.41422 0.41561 0.41982 Eigenvalues --- 0.44268 0.46567 0.50035 0.51310 0.51361 Eigenvalues --- 0.51456 0.51960 0.54977 0.55814 0.56711 Eigenvalues --- 0.59682 0.60645 0.60924 0.61086 0.64734 Eigenvalues --- 0.69470 0.77591 0.985221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.643 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.38761 -0.38761 Cosine: 0.643 > 0.500 Length: 1.559 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.24444815 RMS(Int)= 0.01289324 Iteration 2 RMS(Cart)= 0.02406769 RMS(Int)= 0.00101731 Iteration 3 RMS(Cart)= 0.00018188 RMS(Int)= 0.00100971 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00100971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66783 0.00132 -0.00025 0.00197 0.00172 2.66955 R2 1.82996 0.00074 -0.00014 0.00018 0.00004 1.83001 R3 2.64335 0.00090 -0.00161 -0.00313 -0.00474 2.63861 R4 1.83354 0.00049 -0.00025 -0.00038 -0.00063 1.83292 R5 2.66477 0.00175 -0.00045 0.00206 0.00161 2.66638 R6 1.83081 0.00061 -0.00028 -0.00040 -0.00068 1.83013 R7 2.68632 -0.00122 0.00054 0.00089 0.00253 2.68885 R8 2.73087 -0.00031 0.00169 0.00503 0.00607 2.73694 R9 2.29817 0.00154 -0.00121 -0.00189 -0.00310 2.29508 R10 2.59689 -0.00574 0.00221 0.00259 0.00480 2.60169 R11 1.91025 -0.00427 0.00094 -0.00018 0.00076 1.91102 R12 1.91401 -0.00453 0.00109 -0.00017 0.00092 1.91493 R13 2.72256 0.00059 0.00064 0.00308 0.00372 2.72628 R14 2.59920 -0.00183 0.00090 0.00087 0.00191 2.60110 R15 2.65522 -0.00333 0.00179 0.00162 0.00350 2.65873 R16 2.64398 -0.00395 0.00241 0.00440 0.00700 2.65098 R17 2.60203 -0.00120 0.00045 0.00139 0.00205 2.60408 R18 1.92161 -0.00355 0.00151 0.00249 0.00400 1.92561 R19 2.44538 0.00090 -0.00118 -0.00212 -0.00332 2.44207 R20 2.69062 -0.00390 0.00443 0.00989 0.01411 2.70472 R21 2.62776 -0.00297 0.00162 0.00190 0.00338 2.63115 R22 2.45622 0.00323 -0.00066 0.00087 0.00014 2.45636 R23 2.86064 0.00164 -0.00017 0.00181 0.00164 2.86228 R24 2.08772 -0.00068 0.00018 -0.00031 -0.00013 2.08759 R25 2.08922 -0.00095 0.00032 -0.00075 -0.00043 2.08879 R26 2.91416 -0.00007 -0.00056 -0.00081 0.00004 2.91420 R27 2.07773 -0.00038 -0.00003 -0.00098 -0.00101 2.07671 R28 2.96137 -0.00072 0.00130 -0.00108 -0.00137 2.96000 R29 2.07688 -0.00050 -0.00025 -0.00162 -0.00188 2.07501 R30 2.91521 -0.00053 -0.00215 -0.01007 -0.01242 2.90279 R31 2.08202 -0.00011 0.00033 0.00103 0.00136 2.08338 R32 2.07966 -0.00065 -0.00024 -0.00179 -0.00203 2.07763 R33 2.59383 0.00161 -0.00033 0.00098 0.00066 2.59449 R34 2.79450 -0.00506 0.00135 -0.00114 0.00002 2.79451 R35 2.05470 -0.00329 0.00111 0.00008 0.00119 2.05589 A1 1.89910 -0.00133 0.00084 -0.00179 -0.00095 1.89815 A2 1.88410 -0.00029 0.00138 0.00373 0.00511 1.88921 A3 1.89517 -0.00040 0.00189 0.00485 0.00674 1.90191 A4 1.84883 0.00117 0.00317 0.02694 0.02427 1.87311 A5 2.16495 -0.00154 0.00014 -0.00487 -0.00527 2.15968 A6 2.02572 0.00133 -0.00126 -0.00021 -0.00201 2.02371 A7 2.08477 0.00014 0.00007 -0.00026 -0.00074 2.08403 A8 2.24293 -0.00021 0.00039 0.00141 0.00078 2.24372 A9 2.20862 -0.00094 -0.00200 -0.00946 -0.01226 2.19635 A10 1.81960 0.00116 -0.00042 0.00177 0.00088 1.82049 A11 1.99024 0.00189 -0.00231 -0.00435 -0.00797 1.98227 A12 2.16310 -0.00137 0.00035 -0.00596 -0.00819 2.15492 A13 2.07539 -0.00062 -0.00426 -0.01517 -0.02156 2.05384 A14 2.14256 0.00029 -0.00045 -0.00163 -0.00217 2.14039 A15 1.83816 -0.00003 -0.00019 0.00003 -0.00030 1.83785 A16 1.89539 0.00067 -0.00032 -0.00194 -0.00228 1.89311 A17 1.96070 -0.00067 0.00164 0.00429 0.00593 1.96662 A18 1.96451 -0.00129 0.00082 -0.00620 -0.00539 1.95911 A19 1.87326 0.00072 -0.00103 0.00252 0.00149 1.87475 A20 1.90227 0.00039 -0.00049 -0.00082 -0.00132 1.90095 A21 1.86493 0.00030 -0.00074 0.00248 0.00174 1.86667 A22 1.91499 -0.00054 0.00004 -0.01187 -0.01119 1.90380 A23 1.79070 -0.00031 -0.00063 0.00322 0.00119 1.79189 A24 1.96556 -0.00043 0.00014 -0.00015 0.00011 1.96568 A25 2.01413 0.00045 -0.00084 -0.00201 -0.00159 2.01254 A26 1.88009 0.00066 0.00036 0.00578 0.00593 1.88602 A27 1.89981 0.00010 0.00090 0.00477 0.00517 1.90498 A28 1.91745 0.00037 -0.00060 -0.00919 -0.00823 1.90922 A29 1.86906 -0.00063 0.00033 -0.00160 -0.00588 1.86319 A30 1.88783 -0.00039 -0.00038 -0.00074 0.00016 1.88799 A31 1.99844 -0.00042 -0.00027 -0.00589 -0.00417 1.99426 A32 1.91207 -0.00007 0.00089 0.00603 0.00587 1.91794 A33 1.87548 0.00113 0.00001 0.01181 0.01242 1.88790 A34 2.01712 -0.00060 0.00308 0.00544 0.00977 2.02689 A35 1.96007 0.00105 -0.00006 0.00136 0.00277 1.96284 A36 1.96765 -0.00056 0.00373 0.00590 0.00900 1.97665 A37 1.75552 0.00019 -0.00292 -0.00747 -0.01369 1.74183 A38 1.86345 0.00044 -0.00328 -0.00577 -0.00865 1.85480 A39 1.88402 -0.00045 -0.00155 -0.00142 -0.00266 1.88136 A40 1.95989 -0.00056 -0.00097 -0.00377 -0.00356 1.95634 A41 1.89122 0.00063 -0.00425 -0.01236 -0.01533 1.87590 A42 1.94890 -0.00041 0.00245 0.00357 0.00498 1.95388 A43 1.77572 0.00035 -0.00186 -0.00455 -0.01192 1.76380 A44 1.94865 0.00023 0.00182 0.00540 0.00877 1.95742 A45 1.93140 -0.00015 0.00233 0.01075 0.01505 1.94645 A46 2.00159 0.00115 -0.00188 -0.00407 -0.00615 1.99543 A47 2.08652 0.00067 0.00007 0.00148 0.00136 2.08788 A48 2.19497 -0.00182 0.00180 0.00246 0.00461 2.19958 A49 2.23509 0.00161 -0.00166 -0.00087 -0.00286 2.23223 A50 1.87983 -0.00025 0.00021 -0.00157 -0.00135 1.87847 A51 2.16781 -0.00135 0.00138 0.00237 0.00403 2.17184 A52 2.12041 -0.00084 -0.00033 -0.00218 -0.00241 2.11800 A53 2.18519 -0.00103 0.00213 0.00397 0.00621 2.19139 A54 1.97754 0.00188 -0.00177 -0.00169 -0.00378 1.97376 A55 1.91306 -0.00021 0.00026 0.00095 0.00114 1.91420 A56 2.27990 0.00111 -0.00124 -0.00192 -0.00316 2.27673 A57 2.09014 -0.00090 0.00096 0.00084 0.00176 2.09190 A58 1.97402 -0.00065 0.00046 -0.00121 -0.00080 1.97321 A59 2.09032 0.00156 -0.00176 0.00015 -0.00183 2.08849 A60 2.21874 -0.00089 0.00144 0.00097 0.00218 2.22092 D1 3.12933 -0.00001 -0.00440 -0.02528 -0.02969 3.09964 D2 1.06008 -0.00092 -0.00390 -0.02975 -0.03365 1.02642 D3 -1.04602 0.00012 -0.00471 -0.03160 -0.03630 -1.08232 D4 1.30051 -0.00028 0.01345 0.04175 0.05643 1.35694 D5 -2.98242 0.00031 0.01169 0.03669 0.04720 -2.93521 D6 -0.84944 0.00008 0.01238 0.04027 0.05260 -0.79684 D7 -1.27259 0.00024 -0.01434 -0.04552 -0.06222 -1.33482 D8 3.06317 -0.00025 -0.00910 -0.03103 -0.03766 3.02551 D9 0.93160 -0.00023 -0.01073 -0.03841 -0.04926 0.88235 D10 -2.91416 0.00078 0.01045 0.08387 0.09521 -2.81895 D11 -0.76453 0.00086 0.00912 0.07740 0.08848 -0.67606 D12 1.27504 0.00060 0.00988 0.08482 0.09532 1.37035 D13 2.59302 -0.00140 -0.02585 -0.15183 -0.17777 2.41525 D14 0.41281 -0.00070 -0.02535 -0.13775 -0.16381 0.24900 D15 -1.60379 -0.00150 -0.02534 -0.15031 -0.17534 -1.77913 D16 -0.05644 -0.00065 0.00142 -0.00936 -0.00784 -0.06428 D17 3.10002 -0.00022 0.00180 -0.00014 0.00166 3.10168 D18 -3.06346 -0.00011 0.01232 0.03680 0.04912 -3.01435 D19 0.09299 0.00031 0.01270 0.04601 0.05862 0.15162 D20 0.61219 -0.00053 -0.01605 -0.08353 -0.09997 0.51222 D21 -1.39950 -0.00004 -0.01476 -0.07813 -0.09281 -1.49230 D22 2.75753 -0.00097 -0.01563 -0.08733 -0.10296 2.65458 D23 -2.72217 -0.00032 -0.03717 -0.13322 -0.17058 -2.89275 D24 1.54933 0.00017 -0.03587 -0.12782 -0.16342 1.38591 D25 -0.57683 -0.00076 -0.03675 -0.13702 -0.17356 -0.75039 D26 -0.17986 -0.00045 -0.00953 -0.04076 -0.05057 -0.23044 D27 2.99373 -0.00066 -0.00630 -0.03829 -0.04502 2.94871 D28 3.12120 -0.00047 0.00803 0.00139 0.00951 3.13071 D29 0.01161 -0.00068 0.01126 0.00385 0.01506 0.02667 D30 -3.00084 0.00095 0.00075 0.03781 0.03827 -2.96257 D31 0.15506 0.00026 0.01334 0.04432 0.05738 0.21245 D32 -0.01454 0.00104 -0.01620 -0.00193 -0.01812 -0.03266 D33 3.14136 0.00036 -0.00361 0.00457 0.00099 -3.14083 D34 3.06879 0.00031 -0.00896 -0.02413 -0.03300 3.03580 D35 -0.08873 -0.00012 -0.00938 -0.03403 -0.04326 -0.13199 D36 0.28099 0.00069 0.01461 0.05867 0.07339 0.35438 D37 -2.87654 0.00026 0.01419 0.04877 0.06313 -2.81341 D38 -3.06364 0.00005 0.01261 0.03764 0.04989 -3.01376 D39 0.04109 0.00032 0.00887 0.03472 0.04335 0.08444 D40 -0.25662 -0.00051 -0.00897 -0.03878 -0.04715 -0.30377 D41 2.84811 -0.00024 -0.01270 -0.04170 -0.05369 2.79442 D42 -3.07982 -0.00067 0.00449 -0.00227 0.00234 -3.07747 D43 0.07842 -0.00023 0.00494 0.00812 0.01316 0.09158 D44 3.13602 -0.00032 0.00776 0.00743 0.01517 -3.13199 D45 -0.01589 0.00036 0.00053 0.01733 0.01783 0.00194 D46 -0.00312 0.00046 -0.00620 0.00329 -0.00292 -0.00604 D47 -3.13045 0.00043 -0.00186 0.01386 0.01185 -3.11860 D48 0.01101 -0.00094 0.01392 -0.00080 0.01310 0.02411 D49 3.13702 -0.00017 0.00030 -0.00789 -0.00780 3.12922 D50 1.09150 -0.00042 -0.01814 -0.13303 -0.14948 0.94202 D51 -3.08801 -0.00125 -0.01835 -0.14598 -0.16588 3.02929 D52 -0.98001 -0.00012 -0.01787 -0.13024 -0.14825 -1.12826 D53 -3.06805 -0.00042 -0.01697 -0.12751 -0.14279 3.07234 D54 -0.96438 -0.00125 -0.01717 -0.14046 -0.15919 -1.12357 D55 1.14362 -0.00013 -0.01669 -0.12472 -0.14156 1.00207 D56 -1.05434 0.00051 -0.01864 -0.12369 -0.14063 -1.19497 D57 1.04934 -0.00032 -0.01885 -0.13664 -0.15704 0.89230 D58 -3.12585 0.00080 -0.01836 -0.12090 -0.13940 3.01793 D59 2.92185 0.00026 0.01042 0.01244 0.02218 2.94403 D60 0.80721 -0.00084 0.01087 0.01304 0.02313 0.83033 D61 -1.15737 -0.00056 0.01492 0.01950 0.03415 -1.12322 D62 -1.27971 -0.00037 0.00960 -0.00098 0.00848 -1.27123 D63 2.88884 -0.00147 0.01006 -0.00039 0.00942 2.89826 D64 0.92426 -0.00119 0.01411 0.00607 0.02045 0.94471 D65 0.83582 0.00087 0.01018 0.00880 0.01908 0.85491 D66 -1.27882 -0.00022 0.01063 0.00939 0.02003 -1.25879 D67 3.03979 0.00005 0.01468 0.01585 0.03105 3.07085 D68 -1.91473 -0.00011 0.03731 0.16098 0.19869 -1.71603 D69 0.10378 0.00057 0.03087 0.14248 0.17303 0.27682 D70 2.16413 0.00070 0.03336 0.15487 0.18777 2.35189 D71 2.23818 0.00014 0.03801 0.17770 0.21602 2.45420 D72 -2.02649 0.00083 0.03157 0.15920 0.19036 -1.83614 D73 0.03385 0.00096 0.03406 0.17158 0.20509 0.23894 D74 0.11008 -0.00032 0.03704 0.16518 0.20207 0.31215 D75 2.12859 0.00037 0.03060 0.14668 0.17641 2.30500 D76 -2.09425 0.00050 0.03309 0.15907 0.19115 -1.90311 D77 -0.61563 -0.00011 -0.03016 -0.10750 -0.13777 -0.75340 D78 -2.68391 0.00009 -0.02628 -0.09585 -0.12197 -2.80588 D79 1.52659 -0.00030 -0.02841 -0.10439 -0.13226 1.39433 D80 1.53906 -0.00019 -0.02833 -0.10495 -0.13321 1.40585 D81 -0.52922 0.00001 -0.02444 -0.09330 -0.11742 -0.64664 D82 -2.60190 -0.00038 -0.02657 -0.10184 -0.12770 -2.72961 D83 -2.79538 0.00022 -0.03376 -0.11493 -0.14924 -2.94462 D84 1.41953 0.00042 -0.02988 -0.10328 -0.13345 1.28608 D85 -0.65316 0.00003 -0.03201 -0.11182 -0.14373 -0.79689 D86 -0.00579 0.00018 -0.00366 -0.00455 -0.00821 -0.01400 D87 3.12333 0.00022 -0.00745 -0.01382 -0.02121 3.10212 D88 -3.11692 -0.00009 -0.00055 -0.00214 -0.00274 -3.11966 D89 0.01220 -0.00004 -0.00434 -0.01140 -0.01574 -0.00354 D90 -0.05296 0.00051 -0.01296 -0.01662 -0.02952 -0.08248 D91 3.10411 0.00047 -0.00826 -0.00515 -0.01348 3.09063 D92 3.09940 -0.00021 -0.00545 -0.02691 -0.03225 3.06715 D93 -0.02671 -0.00025 -0.00075 -0.01543 -0.01621 -0.04292 Item Value Threshold Converged? Maximum Force 0.005744 0.002500 NO RMS Force 0.001230 0.001667 YES Maximum Displacement 1.089196 0.010000 NO RMS Displacement 0.247927 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.788060 0.000000 3 O 4.794062 2.675861 0.000000 4 O 2.734339 3.606681 3.237280 0.000000 5 O 8.071440 7.037217 8.817729 6.435391 0.000000 6 N 4.662162 7.149063 7.804050 4.719240 4.616168 7 N 4.882245 3.162571 4.281735 2.334081 4.617081 8 N 3.968423 4.941123 5.752762 2.783863 4.104776 9 N 6.165543 6.686438 7.985139 5.140029 2.309210 10 N 6.961744 4.476663 6.246610 4.567692 3.090310 11 C 1.412663 4.695987 3.715093 2.418353 8.126884 12 C 4.110487 2.494911 2.896198 1.422879 6.012295 13 C 2.375993 3.659378 2.471165 1.448326 7.747614 14 C 4.409676 1.396292 2.377518 2.316276 6.673879 15 C 3.798345 2.438892 1.410990 2.420527 8.012368 16 C 4.894995 6.188609 7.150010 4.153532 3.483606 17 C 4.838009 4.194635 5.388380 2.844749 3.601738 18 C 6.858458 6.196350 7.793492 5.271013 1.214502 19 C 6.189021 4.865787 6.446778 4.169841 2.398055 20 C 6.285830 3.428893 5.012645 3.680171 4.292770 21 H 0.968397 6.518247 5.581033 3.637670 8.533760 22 H 6.274482 0.969938 3.625316 4.013621 6.360729 23 H 4.881036 3.568107 0.968462 3.818677 9.700837 24 H 3.845862 7.136113 7.469662 4.404607 5.536692 25 H 5.572092 8.077850 8.810213 5.710611 4.668716 26 H 2.995872 4.958846 5.282643 2.135749 5.088090 27 H 2.102241 5.143334 3.776457 3.355821 9.192858 28 H 2.097578 4.463044 4.095540 2.729779 7.644752 29 H 4.736680 2.697993 2.629180 2.106029 6.643600 30 H 2.670600 4.314444 2.480346 2.072536 8.504506 31 H 4.210673 2.092989 3.310526 2.540561 6.242963 32 H 4.028063 2.891914 2.087902 3.271254 8.600260 33 H 6.837539 3.220689 4.754149 4.123449 5.230216 6 7 8 9 10 6 N 0.000000 7 N 4.790162 0.000000 8 N 2.335553 2.474617 0.000000 9 N 2.307487 4.089092 2.402183 0.000000 10 N 5.460188 2.258663 3.586024 3.781789 0.000000 11 C 5.273275 4.531598 4.119911 6.435463 6.687611 12 C 5.395941 1.442683 3.132715 5.213525 3.629434 13 C 5.680614 3.571431 3.981076 6.376581 5.819755 14 C 6.020167 2.522254 3.872418 5.901939 4.377663 15 C 6.636388 3.698938 4.702868 6.967612 5.774234 16 C 1.376753 3.654735 1.402838 1.292286 4.093483 17 C 3.560400 1.376445 1.378022 2.727010 2.260718 18 C 3.646601 3.620570 2.892110 1.431278 2.607100 19 C 4.095947 2.219054 2.433868 2.428043 1.392342 20 C 5.741629 1.406937 3.551563 4.504567 1.299848 21 H 4.741375 5.684651 4.473628 6.496857 7.685159 22 H 6.974126 3.015060 4.788110 6.240342 3.876630 23 H 8.372635 5.160847 6.445837 8.747726 7.185150 24 H 1.011267 4.969887 2.554983 3.240251 6.010504 25 H 1.013340 5.641155 3.244345 2.472906 6.034309 26 H 2.589794 2.719603 1.018991 3.304791 4.302764 27 H 6.290351 5.480720 5.215362 7.515479 7.660613 28 H 4.879415 4.418132 3.789634 5.964130 6.409656 29 H 6.318973 2.066904 4.070661 6.050205 3.970014 30 H 6.399648 4.204956 4.767480 7.154684 6.452523 31 H 5.340030 2.700641 3.373470 5.307286 4.393751 32 H 7.007059 4.556219 5.263840 7.476123 6.541751 33 H 6.781250 2.162876 4.539019 5.590089 2.141286 11 12 13 14 15 11 C 0.000000 12 C 3.525336 0.000000 13 C 1.514653 2.312863 0.000000 14 C 3.382104 1.542129 2.395005 0.000000 15 C 2.587952 2.354588 1.566363 1.536088 0.000000 16 C 5.243728 4.506597 5.311431 5.198899 6.065217 17 C 4.730187 2.539940 4.164738 3.409926 4.549931 18 C 6.930431 4.962276 6.580980 5.670509 6.934649 19 C 6.085042 3.623021 5.487933 4.401725 5.710890 20 C 5.881287 2.537294 4.829552 3.349625 4.679177 21 H 1.952731 4.982964 3.223988 5.148770 4.522023 22 H 5.263620 2.807930 4.321130 1.933490 3.263923 23 H 3.809492 3.739016 2.771718 3.230358 1.953790 24 H 4.602403 5.311537 5.189140 5.896019 6.282972 25 H 6.248053 6.349718 6.689051 6.991084 7.645584 26 H 3.294803 2.923018 3.242789 3.717856 4.228101 27 H 1.104704 4.339409 2.125120 3.971298 2.836048 28 H 1.105340 3.607726 2.145105 3.189058 2.755319 29 H 4.177882 1.098949 2.750675 2.167389 2.662181 30 H 2.152101 2.902322 1.098045 3.213057 2.175274 31 H 3.209465 2.132226 2.698600 1.102477 2.147108 32 H 2.643612 3.324478 2.227320 2.192607 1.099435 33 H 6.315088 2.807946 5.092015 3.484230 4.720177 16 17 18 19 20 16 C 0.000000 17 C 2.326640 0.000000 18 C 2.390300 2.468468 0.000000 19 C 2.721737 1.372944 1.478793 0.000000 20 C 4.455658 2.197986 3.594594 2.140894 0.000000 21 H 5.208374 5.494559 7.334815 6.810424 7.090768 22 H 5.910654 3.906001 5.621653 4.341700 3.007927 23 H 7.835391 6.211507 8.645717 7.329794 5.953657 24 H 2.112990 3.911702 4.494306 4.708612 6.092303 25 H 2.035506 4.348026 3.898120 4.649404 6.474202 26 H 2.140773 2.059540 3.874931 3.305015 4.008509 27 H 6.323556 5.784280 8.004241 7.129473 6.782225 28 H 4.825381 4.445759 6.480329 5.730747 5.724963 29 H 5.411320 3.348784 5.668234 4.256511 2.728893 30 H 6.080752 4.910377 7.342718 6.212294 5.389004 31 H 4.586750 3.145091 5.223392 4.143792 3.624931 32 H 6.548301 5.252986 7.530679 6.400895 5.525846 33 H 5.520784 3.227651 4.634315 3.207603 1.087928 21 22 23 24 25 21 H 0.000000 22 H 6.976188 0.000000 23 H 5.600688 4.531056 0.000000 24 H 3.826936 7.093722 7.941477 0.000000 25 H 5.572121 7.844473 9.384715 1.748092 0.000000 26 H 3.558442 5.004770 5.871982 2.404513 3.576329 27 H 2.352474 5.819164 3.603947 5.567599 7.243487 28 H 2.365912 4.890806 4.327850 4.298281 5.841026 29 H 5.667395 3.135342 3.466048 6.225477 7.252046 30 H 3.539420 5.062813 2.522550 5.851169 7.387458 31 H 4.809406 2.264797 4.050022 5.241900 6.290670 32 H 4.563700 3.671071 2.292981 6.602969 8.004034 33 H 7.694464 2.880063 5.697715 7.072775 7.538315 26 27 28 29 30 26 H 0.000000 27 H 4.398813 0.000000 28 H 3.154658 1.776009 0.000000 29 H 3.823642 4.855022 4.456322 0.000000 30 H 3.953991 2.434794 3.057684 2.960627 0.000000 31 H 3.322648 3.888488 2.675427 3.046373 3.717275 32 H 4.800921 2.584039 2.592556 3.737399 2.866411 33 H 4.874356 7.111446 6.247280 2.611474 5.523313 31 32 33 31 H 0.000000 32 H 2.414337 0.000000 33 H 4.020010 5.602071 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.159996 3.129388 -0.435927 2 8 0 -2.093585 -2.434721 1.157159 3 8 0 -4.055360 -1.269770 -0.240897 4 8 0 -1.416689 0.522432 -0.793534 5 8 0 4.741003 -0.990660 0.305390 6 7 0 2.447214 3.015109 0.268563 7 7 0 0.211153 -1.136097 -0.575936 8 7 0 1.199186 1.060378 -0.007590 9 7 0 3.578633 1.004635 0.317383 10 7 0 2.087293 -2.386622 -0.442359 11 6 0 -2.753368 2.151466 0.393045 12 6 0 -1.206134 -0.866691 -0.568614 13 6 0 -2.760489 0.832104 -0.350867 14 6 0 -1.915006 -1.102089 0.780552 15 6 0 -3.246079 -0.386690 0.504842 16 6 0 2.461373 1.640841 0.187090 17 6 0 1.245093 -0.300569 -0.218917 18 6 0 3.680332 -0.415202 0.168132 19 6 0 2.387314 -1.059096 -0.148627 20 6 0 0.807716 -2.406810 -0.670130 21 1 0 -2.187694 3.982980 0.020589 22 1 0 -1.248635 -2.770705 1.494731 23 1 0 -4.937937 -0.882815 -0.337043 24 1 0 1.615646 3.576693 0.142948 25 1 0 3.353774 3.467183 0.293760 26 1 0 0.397188 1.569754 -0.375935 27 1 0 -3.800334 2.390785 0.651811 28 1 0 -2.207305 2.022899 1.345443 29 1 0 -1.676447 -1.495500 -1.337441 30 1 0 -3.404436 0.906439 -1.237157 31 1 0 -1.362176 -0.508995 1.527595 32 1 0 -3.734563 -0.070030 1.437509 33 1 0 0.201070 -3.267438 -0.943788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5490080 0.2497722 0.1821650 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1664.7511015269 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.70632889 A.U. after 14 cycles Convg = 0.3678D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007314662 RMS 0.001672202 Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00278 0.00732 0.01306 0.01326 Eigenvalues --- 0.01342 0.01385 0.01939 0.02271 0.02336 Eigenvalues --- 0.02363 0.02388 0.02401 0.02601 0.02857 Eigenvalues --- 0.03001 0.03026 0.03091 0.03292 0.03453 Eigenvalues --- 0.03756 0.04170 0.04664 0.05153 0.05213 Eigenvalues --- 0.05346 0.05435 0.05654 0.05782 0.05935 Eigenvalues --- 0.06176 0.07144 0.07774 0.08477 0.09476 Eigenvalues --- 0.11105 0.12924 0.13683 0.14613 0.15651 Eigenvalues --- 0.15967 0.15979 0.16000 0.16003 0.16012 Eigenvalues --- 0.16239 0.16867 0.18559 0.20024 0.22063 Eigenvalues --- 0.23623 0.23813 0.24492 0.24924 0.24939 Eigenvalues --- 0.25036 0.25110 0.25398 0.25615 0.27280 Eigenvalues --- 0.27468 0.28603 0.33939 0.34100 0.34280 Eigenvalues --- 0.34374 0.34591 0.34637 0.38831 0.39146 Eigenvalues --- 0.39854 0.40119 0.41384 0.41527 0.41957 Eigenvalues --- 0.44260 0.46215 0.49902 0.51310 0.51357 Eigenvalues --- 0.51453 0.51850 0.55200 0.55286 0.56506 Eigenvalues --- 0.59907 0.60737 0.60919 0.61086 0.63880 Eigenvalues --- 0.69129 0.75473 0.985081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.597 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.30474 -0.30474 Cosine: 0.597 > 0.500 Length: 1.683 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.24116750 RMS(Int)= 0.01207651 Iteration 2 RMS(Cart)= 0.02900236 RMS(Int)= 0.00128252 Iteration 3 RMS(Cart)= 0.00038385 RMS(Int)= 0.00126859 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00126859 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66955 0.00234 0.00029 0.00615 0.00644 2.67598 R2 1.83001 0.00079 0.00001 0.00084 0.00084 1.83085 R3 2.63861 0.00196 -0.00079 0.00024 -0.00055 2.63806 R4 1.83292 0.00062 -0.00010 0.00009 -0.00001 1.83290 R5 2.66638 0.00207 0.00027 0.00514 0.00541 2.67179 R6 1.83013 0.00072 -0.00011 0.00011 -0.00000 1.83013 R7 2.68885 -0.00360 0.00042 -0.00029 0.00086 2.68971 R8 2.73694 -0.00208 0.00102 -0.00057 -0.00091 2.73603 R9 2.29508 0.00308 -0.00052 0.00058 0.00006 2.29514 R10 2.60169 -0.00731 0.00080 -0.00293 -0.00212 2.59956 R11 1.91102 -0.00433 0.00013 -0.00322 -0.00310 1.90792 R12 1.91493 -0.00496 0.00015 -0.00393 -0.00378 1.91116 R13 2.72628 0.00081 0.00062 0.00402 0.00464 2.73092 R14 2.60110 -0.00216 0.00032 -0.00075 -0.00037 2.60074 R15 2.65873 -0.00453 0.00059 -0.00274 -0.00206 2.65666 R16 2.65098 -0.00573 0.00117 -0.00061 0.00067 2.65165 R17 2.60408 -0.00035 0.00034 0.00141 0.00184 2.60592 R18 1.92561 -0.00361 0.00067 0.00002 0.00069 1.92630 R19 2.44207 0.00211 -0.00056 0.00020 -0.00033 2.44173 R20 2.70472 -0.00716 0.00236 0.00273 0.00502 2.70974 R21 2.63115 -0.00415 0.00057 -0.00216 -0.00170 2.62945 R22 2.45636 0.00355 0.00002 0.00449 0.00451 2.46086 R23 2.86228 0.00324 0.00027 0.00765 0.00793 2.87021 R24 2.08759 -0.00112 -0.00002 -0.00194 -0.00196 2.08563 R25 2.08879 -0.00128 -0.00007 -0.00255 -0.00263 2.08616 R26 2.91420 -0.00035 0.00001 0.00303 0.00483 2.91903 R27 2.07671 -0.00062 -0.00017 -0.00198 -0.00215 2.07456 R28 2.96000 -0.00234 -0.00023 -0.01146 -0.01327 2.94672 R29 2.07501 -0.00030 -0.00031 -0.00187 -0.00218 2.07282 R30 2.90279 0.00114 -0.00208 -0.00780 -0.00947 2.89332 R31 2.08338 -0.00042 0.00023 0.00023 0.00046 2.08384 R32 2.07763 -0.00029 -0.00034 -0.00198 -0.00232 2.07532 R33 2.59449 0.00152 0.00011 0.00391 0.00395 2.59844 R34 2.79451 -0.00561 0.00000 -0.00638 -0.00649 2.78803 R35 2.05589 -0.00369 0.00020 -0.00352 -0.00332 2.05256 A1 1.89815 -0.00208 -0.00016 -0.00784 -0.00800 1.89015 A2 1.88921 -0.00090 0.00086 0.00055 0.00141 1.89062 A3 1.90191 -0.00088 0.00113 0.00188 0.00301 1.90492 A4 1.87311 0.00209 0.00407 0.03930 0.03336 1.90646 A5 2.15968 -0.00218 -0.00088 -0.01246 -0.01405 2.14563 A6 2.02371 0.00171 -0.00034 0.00367 0.00262 2.02633 A7 2.08403 0.00034 -0.00012 -0.00045 -0.00130 2.08273 A8 2.24372 -0.00207 0.00013 -0.00422 -0.00468 2.23904 A9 2.19635 0.00103 -0.00206 -0.00684 -0.00941 2.18694 A10 1.82049 0.00114 0.00015 0.00326 0.00313 1.82361 A11 1.98227 0.00184 -0.00134 -0.00065 -0.00272 1.97955 A12 2.15492 -0.00244 -0.00137 -0.01269 -0.01520 2.13971 A13 2.05384 0.00109 -0.00361 -0.00766 -0.01243 2.04141 A14 2.14039 0.00034 -0.00036 -0.00208 -0.00248 2.13791 A15 1.83785 -0.00011 -0.00005 -0.00005 -0.00015 1.83770 A16 1.89311 0.00113 -0.00038 -0.00104 -0.00143 1.89168 A17 1.96662 -0.00143 0.00099 -0.00273 -0.00173 1.96489 A18 1.95911 -0.00190 -0.00090 -0.01312 -0.01403 1.94508 A19 1.87475 0.00089 0.00025 0.00645 0.00668 1.88143 A20 1.90095 0.00115 -0.00022 0.00493 0.00466 1.90562 A21 1.86667 0.00034 0.00029 0.00665 0.00688 1.87354 A22 1.90380 -0.00134 -0.00188 -0.02582 -0.02650 1.87729 A23 1.79189 -0.00027 0.00020 0.01475 0.01202 1.80391 A24 1.96568 -0.00057 0.00002 -0.00552 -0.00497 1.96070 A25 2.01254 0.00063 -0.00027 -0.00381 -0.00225 2.01029 A26 1.88602 0.00119 0.00099 0.01256 0.01298 1.89901 A27 1.90498 0.00023 0.00087 0.00690 0.00748 1.91246 A28 1.90922 -0.00020 -0.00138 -0.01610 -0.01590 1.89332 A29 1.86319 -0.00038 -0.00099 -0.00823 -0.01515 1.84804 A30 1.88799 -0.00037 0.00003 0.00178 0.00374 1.89173 A31 1.99426 -0.00049 -0.00070 -0.00752 -0.00589 1.98838 A32 1.91794 0.00043 0.00098 0.00978 0.00939 1.92734 A33 1.88790 0.00099 0.00208 0.02048 0.02326 1.91117 A34 2.02689 -0.00080 0.00164 0.00001 0.00330 2.03019 A35 1.96284 0.00212 0.00046 0.00339 0.00529 1.96813 A36 1.97665 -0.00105 0.00151 -0.00389 -0.00311 1.97355 A37 1.74183 -0.00029 -0.00229 0.00255 -0.00339 1.73844 A38 1.85480 0.00078 -0.00145 -0.00163 -0.00276 1.85204 A39 1.88136 -0.00071 -0.00045 0.00018 0.00032 1.88168 A40 1.95634 -0.00075 -0.00060 -0.00306 -0.00265 1.95368 A41 1.87590 0.00164 -0.00257 -0.00692 -0.00848 1.86741 A42 1.95388 -0.00069 0.00083 -0.00217 -0.00242 1.95146 A43 1.76380 -0.00012 -0.00200 -0.00182 -0.00928 1.75452 A44 1.95742 0.00047 0.00147 0.00331 0.00662 1.96404 A45 1.94645 -0.00043 0.00252 0.01064 0.01543 1.96188 A46 1.99543 0.00068 -0.00103 -0.00378 -0.00492 1.99051 A47 2.08788 0.00112 0.00023 0.00374 0.00385 2.09173 A48 2.19958 -0.00181 0.00077 -0.00025 0.00064 2.20022 A49 2.23223 0.00209 -0.00048 0.00386 0.00328 2.23551 A50 1.87847 -0.00028 -0.00023 -0.00284 -0.00303 1.87544 A51 2.17184 -0.00179 0.00068 -0.00087 -0.00014 2.17170 A52 2.11800 -0.00078 -0.00040 -0.00312 -0.00344 2.11456 A53 2.19139 -0.00183 0.00104 0.00003 0.00116 2.19255 A54 1.97376 0.00261 -0.00063 0.00306 0.00225 1.97601 A55 1.91420 -0.00018 0.00019 0.00094 0.00109 1.91529 A56 2.27673 0.00135 -0.00053 0.00023 -0.00024 2.27649 A57 2.09190 -0.00116 0.00030 -0.00140 -0.00120 2.09071 A58 1.97321 -0.00054 -0.00013 -0.00202 -0.00216 1.97106 A59 2.08849 0.00178 -0.00031 0.00523 0.00472 2.09321 A60 2.22092 -0.00123 0.00036 -0.00400 -0.00383 2.21708 D1 3.09964 -0.00030 -0.00498 -0.03554 -0.04054 3.05910 D2 1.02642 -0.00129 -0.00564 -0.04121 -0.04685 0.97958 D3 -1.08232 0.00070 -0.00608 -0.03831 -0.04438 -1.12670 D4 1.35694 -0.00054 0.00946 0.02542 0.03614 1.39307 D5 -2.93521 0.00007 0.00791 0.03119 0.03780 -2.89741 D6 -0.79684 -0.00004 0.00882 0.03108 0.03993 -0.75691 D7 -1.33482 0.00037 -0.01043 -0.03659 -0.04957 -1.38439 D8 3.02551 -0.00001 -0.00631 -0.02917 -0.03280 2.99271 D9 0.88235 -0.00016 -0.00826 -0.03637 -0.04476 0.83759 D10 -2.81895 0.00122 0.01596 0.15187 0.16896 -2.64999 D11 -0.67606 0.00114 0.01483 0.14299 0.15998 -0.51607 D12 1.37035 0.00099 0.01598 0.15717 0.17353 1.54388 D13 2.41525 -0.00209 -0.02980 -0.20384 -0.23387 2.18138 D14 0.24900 -0.00113 -0.02746 -0.17981 -0.20846 0.04054 D15 -1.77913 -0.00191 -0.02939 -0.20030 -0.22954 -2.00867 D16 -0.06428 -0.00122 -0.00131 -0.02626 -0.02749 -0.09177 D17 3.10168 -0.00062 0.00028 -0.01386 -0.01350 3.08818 D18 -3.01435 -0.00055 0.00823 0.02923 0.03739 -2.97696 D19 0.15162 0.00004 0.00983 0.04163 0.05138 0.20299 D20 0.51222 -0.00012 -0.01676 -0.05099 -0.06871 0.44351 D21 -1.49230 0.00076 -0.01556 -0.04969 -0.06462 -1.55692 D22 2.65458 -0.00089 -0.01726 -0.06569 -0.08293 2.57165 D23 -2.89275 0.00064 -0.02859 -0.09530 -0.12464 -3.01739 D24 1.38591 0.00151 -0.02739 -0.09399 -0.12055 1.26536 D25 -0.75039 -0.00014 -0.02909 -0.10999 -0.13886 -0.88925 D26 -0.23044 0.00059 -0.00848 -0.01435 -0.02296 -0.25340 D27 2.94871 0.00024 -0.00755 -0.01867 -0.02637 2.92234 D28 3.13071 -0.00014 0.00159 0.02360 0.02527 -3.12721 D29 0.02667 -0.00048 0.00252 0.01929 0.02186 0.04854 D30 -2.96257 0.00077 0.00642 0.01577 0.02210 -2.94047 D31 0.21245 0.00012 0.00962 0.03958 0.04920 0.26165 D32 -0.03266 0.00095 -0.00304 -0.02044 -0.02353 -0.05618 D33 -3.14083 0.00031 0.00017 0.00337 0.00357 -3.13725 D34 3.03580 0.00095 -0.00553 -0.00873 -0.01415 3.02165 D35 -0.13199 0.00036 -0.00725 -0.02200 -0.02912 -0.16111 D36 0.35438 -0.00060 0.01230 0.04217 0.05431 0.40869 D37 -2.81341 -0.00119 0.01058 0.02890 0.03935 -2.77406 D38 -3.01376 -0.00024 0.00836 0.03022 0.03845 -2.97530 D39 0.08444 0.00021 0.00727 0.03520 0.04235 0.12679 D40 -0.30377 0.00020 -0.00790 -0.01909 -0.02688 -0.33065 D41 2.79442 0.00065 -0.00900 -0.01412 -0.02298 2.77144 D42 -3.07747 -0.00123 0.00039 -0.01543 -0.01508 -3.09256 D43 0.09158 -0.00061 0.00221 -0.00142 0.00080 0.09237 D44 -3.13199 -0.00013 0.00254 0.01676 0.01931 -3.11268 D45 0.00194 0.00032 0.00299 0.01256 0.01555 0.01748 D46 -0.00604 0.00062 -0.00049 0.00037 -0.00009 -0.00614 D47 -3.11860 0.00050 0.00199 0.00990 0.01189 -3.10671 D48 0.02411 -0.00097 0.00220 0.01254 0.01473 0.03884 D49 3.12922 -0.00020 -0.00131 -0.01324 -0.01450 3.11472 D50 0.94202 -0.00004 -0.02506 -0.11774 -0.14061 0.80141 D51 3.02929 -0.00100 -0.02781 -0.14481 -0.17460 2.85469 D52 -1.12826 0.00027 -0.02485 -0.11603 -0.14110 -1.26936 D53 3.07234 -0.00058 -0.02394 -0.11781 -0.13957 2.93277 D54 -1.12357 -0.00154 -0.02668 -0.14489 -0.17356 -1.29713 D55 1.00207 -0.00026 -0.02373 -0.11611 -0.14006 0.86200 D56 -1.19497 0.00088 -0.02357 -0.10407 -0.12544 -1.32041 D57 0.89230 -0.00008 -0.02632 -0.13115 -0.15943 0.73287 D58 3.01793 0.00120 -0.02337 -0.10237 -0.12593 2.89200 D59 2.94403 0.00050 0.00372 -0.04528 -0.04220 2.90183 D60 0.83033 -0.00149 0.00388 -0.05115 -0.04801 0.78233 D61 -1.12322 -0.00084 0.00572 -0.05183 -0.04623 -1.16945 D62 -1.27123 -0.00099 0.00142 -0.06896 -0.06774 -1.33897 D63 2.89826 -0.00298 0.00158 -0.07483 -0.07354 2.82472 D64 0.94471 -0.00233 0.00343 -0.07551 -0.07177 0.87294 D65 0.85491 0.00120 0.00320 -0.04985 -0.04640 0.80851 D66 -1.25879 -0.00079 0.00336 -0.05572 -0.05221 -1.31099 D67 3.07085 -0.00014 0.00521 -0.05640 -0.05043 3.02042 D68 -1.71603 -0.00073 0.03331 0.15570 0.18932 -1.52671 D69 0.27682 0.00079 0.02900 0.14556 0.17370 0.45052 D70 2.35189 0.00043 0.03148 0.15844 0.18937 2.54127 D71 2.45420 0.00010 0.03621 0.18652 0.22308 2.67728 D72 -1.83614 0.00161 0.03191 0.17638 0.20746 -1.62868 D73 0.23894 0.00126 0.03438 0.18926 0.22313 0.46207 D74 0.31215 -0.00087 0.03387 0.16372 0.19727 0.50942 D75 2.30500 0.00065 0.02957 0.15358 0.18165 2.48665 D76 -1.90311 0.00029 0.03204 0.16646 0.19732 -1.70578 D77 -0.75340 0.00015 -0.02309 -0.07138 -0.09462 -0.84803 D78 -2.80588 0.00042 -0.02045 -0.06447 -0.08435 -2.89023 D79 1.39433 0.00013 -0.02217 -0.07204 -0.09368 1.30065 D80 1.40585 0.00005 -0.02233 -0.06818 -0.09023 1.31562 D81 -0.64664 0.00032 -0.01968 -0.06126 -0.07995 -0.72659 D82 -2.72961 0.00003 -0.02141 -0.06883 -0.08929 -2.81889 D83 -2.94462 0.00056 -0.02502 -0.06886 -0.09453 -3.03915 D84 1.28608 0.00083 -0.02237 -0.06195 -0.08425 1.20183 D85 -0.79689 0.00054 -0.02409 -0.06952 -0.09359 -0.89048 D86 -0.01400 -0.00002 -0.00138 -0.01297 -0.01436 -0.02836 D87 3.10212 0.00013 -0.00356 -0.02130 -0.02486 3.07726 D88 -3.11966 -0.00046 -0.00046 -0.01723 -0.01770 -3.13736 D89 -0.00354 -0.00031 -0.00264 -0.02556 -0.02820 -0.03174 D90 -0.08248 0.00076 -0.00495 -0.01446 -0.01939 -0.10188 D91 3.09063 0.00062 -0.00226 -0.00415 -0.00642 3.08421 D92 3.06715 0.00029 -0.00541 -0.01003 -0.01540 3.05175 D93 -0.04292 0.00014 -0.00272 0.00027 -0.00243 -0.04535 Item Value Threshold Converged? Maximum Force 0.007315 0.002500 NO RMS Force 0.001672 0.001667 NO Maximum Displacement 1.167556 0.010000 NO RMS Displacement 0.253811 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.591944 0.000000 3 O 4.840224 2.712109 0.000000 4 O 2.646060 3.614190 3.109283 0.000000 5 O 7.333493 7.119884 8.772079 6.383195 0.000000 6 N 3.903856 7.293358 7.674086 4.647430 4.618222 7 N 4.521440 3.200689 4.231197 2.314203 4.613643 8 N 3.278136 5.056069 5.646096 2.715843 4.103294 9 N 5.395287 6.817049 7.903565 5.077497 2.309396 10 N 6.454539 4.484342 6.230449 4.544470 3.087814 11 C 1.416069 4.556750 3.769943 2.407735 7.676086 12 C 3.948793 2.499433 2.820878 1.423334 6.008799 13 C 2.380946 3.658109 2.465329 1.447845 7.603616 14 C 4.202495 1.396000 2.368250 2.329752 6.675237 15 C 3.776308 2.438688 1.413851 2.400762 7.963862 16 C 4.135251 6.324048 7.046928 4.086871 3.482863 17 C 4.265781 4.277600 5.314361 2.792585 3.600621 18 C 6.136944 6.289469 7.733768 5.215590 1.214537 19 C 5.574620 4.931427 6.398326 4.127187 2.395661 20 C 5.908037 3.397277 4.998358 3.669843 4.292394 21 H 0.968843 6.293323 5.642910 3.573901 7.668753 22 H 5.995494 0.969931 3.657467 4.042292 6.486454 23 H 5.051105 3.582121 0.968461 3.716203 9.649846 24 H 3.139863 7.263939 7.307496 4.318844 5.530290 25 H 4.833638 8.229507 8.676127 5.632932 4.681656 26 H 2.458408 5.073182 5.155992 2.081405 5.079124 27 H 2.103217 5.119126 3.968325 3.342602 8.756663 28 H 2.089746 4.193858 4.064958 2.782317 7.204171 29 H 4.728229 2.693787 2.573952 2.102125 6.653715 30 H 2.748975 4.411890 2.538149 2.073981 8.434167 31 H 3.864579 2.090823 3.310661 2.577645 6.193563 32 H 4.058556 2.861793 2.087776 3.308602 8.581953 33 H 6.572150 3.125417 4.776589 4.133757 5.226362 6 7 8 9 10 6 N 0.000000 7 N 4.783925 0.000000 8 N 2.331198 2.477300 0.000000 9 N 2.308931 4.087159 2.402734 0.000000 10 N 5.458653 2.258083 3.588457 3.781561 0.000000 11 C 4.929276 4.317979 3.764325 6.014369 6.358898 12 C 5.392316 1.445139 3.135232 5.214336 3.626973 13 C 5.487282 3.542063 3.817643 6.207920 5.760282 14 C 6.108754 2.524690 3.938595 5.957159 4.332887 15 C 6.610896 3.684247 4.672534 6.935706 5.734219 16 C 1.375630 3.652684 1.403190 1.292110 4.093282 17 C 3.556007 1.376252 1.378995 2.727190 2.262556 18 C 3.649031 3.615619 2.891450 1.433933 2.603008 19 C 4.095965 2.218121 2.436488 2.429160 1.391444 20 C 5.738872 1.405846 3.554439 4.505487 1.302233 21 H 3.907716 5.298033 3.769414 5.624113 7.096179 22 H 7.189746 3.078284 4.962902 6.435380 3.890732 23 H 8.228332 5.122186 6.335053 8.657287 7.174708 24 H 1.009628 4.946135 2.535614 3.234711 5.993843 25 H 1.011342 5.629172 3.238263 2.481223 6.033229 26 H 2.578833 2.715493 1.019354 3.295896 4.298094 27 H 5.853026 5.335834 4.856428 7.071825 7.403625 28 H 4.838904 4.164445 3.605824 5.674634 5.989333 29 H 6.266563 2.077600 4.042673 6.031423 4.009442 30 H 6.081262 4.288538 4.574778 6.974644 6.545668 31 H 5.497679 2.670468 3.478624 5.369824 4.267862 32 H 7.097229 4.563766 5.317223 7.517943 6.495056 33 H 6.776670 2.163337 4.541856 5.588330 2.139909 11 12 13 14 15 11 C 0.000000 12 C 3.442678 0.000000 13 C 1.518847 2.340889 0.000000 14 C 3.234555 1.544686 2.376568 0.000000 15 C 2.580588 2.349367 1.559338 1.531077 0.000000 16 C 4.860370 4.507560 5.136504 5.272385 6.038531 17 C 4.396797 2.539120 4.051938 3.436823 4.517286 18 C 6.502353 4.958403 6.436025 5.686203 6.891151 19 C 5.709356 3.621644 5.379563 4.399824 5.670625 20 C 5.632458 2.532385 4.811442 3.286631 4.645268 21 H 1.950734 4.816656 3.225375 4.927227 4.502892 22 H 5.066064 2.829546 4.309604 1.934165 3.259358 23 H 3.956159 3.686584 2.791663 3.221560 1.958307 24 H 4.323538 5.290461 4.985995 5.981214 6.250687 25 H 5.906453 6.339876 6.493415 7.080516 7.619768 26 H 3.091992 2.927551 3.117765 3.812591 4.226412 27 H 1.103666 4.325853 2.133013 3.920228 2.918792 28 H 1.103950 3.479385 2.151174 2.955444 2.688816 29 H 4.211601 1.097810 2.862886 2.174301 2.691978 30 H 2.161725 3.032428 1.096891 3.266018 2.185570 31 H 2.951237 2.132503 2.632148 1.102718 2.143154 32 H 2.678634 3.340103 2.224859 2.198215 1.098210 33 H 6.136312 2.806618 5.128084 3.396761 4.699967 16 17 18 19 20 16 C 0.000000 17 C 2.325670 0.000000 18 C 2.390892 2.466394 0.000000 19 C 2.722775 1.375034 1.475360 0.000000 20 C 4.455908 2.199632 3.592224 2.141902 0.000000 21 H 4.379402 4.885953 6.507878 6.117786 6.653912 22 H 6.113023 4.037620 5.765628 4.446887 2.965816 23 H 7.723322 6.139992 8.581465 7.282255 5.950243 24 H 2.102843 3.891083 4.486279 4.694737 6.072262 25 H 2.034528 4.341794 3.908132 4.651276 6.468911 26 H 2.132872 2.053160 3.865840 3.300040 4.005049 27 H 5.903721 5.491593 7.590354 6.798077 6.619768 28 H 4.640396 4.147861 6.088740 5.340606 5.362771 29 H 5.378385 3.341997 5.667412 4.269488 2.777350 30 H 5.853380 4.855920 7.252756 6.196470 5.542302 31 H 4.698955 3.157528 5.205514 4.092028 3.486452 32 H 6.613275 5.268597 7.530155 6.387642 5.476129 33 H 5.519366 3.228571 4.628814 3.205942 1.086170 21 22 23 24 25 21 H 0.000000 22 H 6.651604 0.000000 23 H 5.797564 4.543953 0.000000 24 H 3.084207 7.292009 7.764271 0.000000 25 H 4.746952 8.071826 9.234414 1.744287 0.000000 26 H 3.083451 5.173780 5.745391 2.378985 3.554348 27 H 2.331625 5.728508 3.895500 5.163937 6.796795 28 H 2.366540 4.556821 4.386844 4.400099 5.800927 29 H 5.650403 3.141676 3.439291 6.144206 7.188961 30 H 3.589162 5.156467 2.564479 5.471868 7.061105 31 H 4.437779 2.251497 4.053342 5.420987 6.449495 32 H 4.602115 3.640602 2.281527 6.703522 8.098365 33 H 7.369862 2.733285 5.734869 7.050848 7.529277 26 27 28 29 30 26 H 0.000000 27 H 4.158395 0.000000 28 H 3.212397 1.778565 0.000000 29 H 3.771201 4.971714 4.401887 0.000000 30 H 3.739583 2.401668 3.057539 3.229742 0.000000 31 H 3.496988 3.715884 2.336821 3.047911 3.689209 32 H 4.905633 2.692107 2.594411 3.760727 2.808143 33 H 4.871640 7.037857 5.909723 2.685905 5.770202 31 32 33 31 H 0.000000 32 H 2.454074 0.000000 33 H 3.854704 5.539290 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.352802 3.066372 0.010692 2 8 0 -2.427779 -2.324551 1.036468 3 8 0 -4.127937 -0.867097 -0.493507 4 8 0 -1.395998 0.570090 -0.865859 5 8 0 4.583007 -1.214497 0.480218 6 7 0 2.546644 2.895098 -0.060550 7 7 0 0.091055 -1.178553 -0.571816 8 7 0 1.188769 1.002463 -0.153234 9 7 0 3.556217 0.837978 0.222616 10 7 0 1.873069 -2.519546 -0.218124 11 6 0 -2.282787 2.213779 0.653706 12 6 0 -1.310445 -0.830403 -0.626738 13 6 0 -2.625547 1.077336 -0.293875 14 6 0 -2.085725 -1.014483 0.696558 15 6 0 -3.307759 -0.140935 0.400344 16 6 0 2.483299 1.522195 -0.001530 17 6 0 1.157484 -0.373271 -0.242696 18 6 0 3.566431 -0.595842 0.237446 19 6 0 2.246810 -1.189863 -0.049657 20 6 0 0.600851 -2.486403 -0.494118 21 1 0 -1.192282 3.829785 0.585228 22 1 0 -1.647578 -2.753322 1.421446 23 1 0 -4.972179 -0.404080 -0.597366 24 1 0 1.747340 3.472690 -0.276997 25 1 0 3.474010 3.296274 -0.103713 26 1 0 0.443721 1.513409 -0.625377 27 1 0 -3.222358 2.731048 0.913932 28 1 0 -1.868092 1.795140 1.587234 29 1 0 -1.790533 -1.419134 -1.419265 30 1 0 -3.263599 1.438404 -1.109773 31 1 0 -1.489405 -0.507994 1.473641 32 1 0 -3.849885 0.143550 1.312064 33 1 0 -0.043050 -3.333040 -0.714031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5614933 0.2623914 0.1895962 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1682.0106882366 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.70742074 A.U. after 15 cycles Convg = 0.6293D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008717734 RMS 0.001824317 Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.65D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00285 0.00330 0.00676 0.01305 0.01338 Eigenvalues --- 0.01375 0.01502 0.01974 0.02274 0.02348 Eigenvalues --- 0.02378 0.02389 0.02402 0.02659 0.02869 Eigenvalues --- 0.03009 0.03045 0.03246 0.03309 0.03560 Eigenvalues --- 0.03816 0.04112 0.04653 0.05094 0.05162 Eigenvalues --- 0.05427 0.05448 0.05792 0.05857 0.06013 Eigenvalues --- 0.06178 0.07287 0.07807 0.08487 0.09482 Eigenvalues --- 0.11081 0.12830 0.13689 0.14156 0.15719 Eigenvalues --- 0.15803 0.15980 0.16000 0.16001 0.16013 Eigenvalues --- 0.16067 0.16693 0.18800 0.19894 0.22109 Eigenvalues --- 0.23312 0.23720 0.24090 0.24855 0.24911 Eigenvalues --- 0.25008 0.25101 0.25254 0.25556 0.27294 Eigenvalues --- 0.27384 0.28512 0.33926 0.34097 0.34281 Eigenvalues --- 0.34378 0.34544 0.34618 0.38684 0.39235 Eigenvalues --- 0.39422 0.40258 0.40876 0.41476 0.41838 Eigenvalues --- 0.44257 0.45765 0.49874 0.51310 0.51347 Eigenvalues --- 0.51436 0.51740 0.53665 0.55279 0.56290 Eigenvalues --- 0.59503 0.60620 0.60931 0.61082 0.62867 Eigenvalues --- 0.69019 0.74281 0.985261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.420 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.10554515 RMS(Int)= 0.00238637 Iteration 2 RMS(Cart)= 0.00414145 RMS(Int)= 0.00018255 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00018251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67598 0.00339 0.00000 0.00984 0.00984 2.68582 R2 1.83085 0.00037 0.00000 0.00149 0.00149 1.83233 R3 2.63806 0.00234 0.00000 0.00802 0.00802 2.64608 R4 1.83290 0.00043 0.00000 0.00119 0.00119 1.83409 R5 2.67179 0.00105 0.00000 0.00704 0.00704 2.67883 R6 1.83013 0.00060 0.00000 0.00151 0.00151 1.83163 R7 2.68971 -0.00233 0.00000 -0.00088 -0.00091 2.68880 R8 2.73603 -0.00130 0.00000 -0.00449 -0.00439 2.73165 R9 2.29514 0.00362 0.00000 0.00667 0.00667 2.30181 R10 2.59956 -0.00570 0.00000 -0.01349 -0.01349 2.58608 R11 1.90792 -0.00252 0.00000 -0.00790 -0.00790 1.90002 R12 1.91116 -0.00317 0.00000 -0.00927 -0.00927 1.90188 R13 2.73092 0.00365 0.00000 0.00584 0.00584 2.73676 R14 2.60074 0.00016 0.00000 -0.00294 -0.00289 2.59785 R15 2.65666 -0.00383 0.00000 -0.01129 -0.01130 2.64537 R16 2.65165 -0.00583 0.00000 -0.01313 -0.01308 2.63857 R17 2.60592 -0.00096 0.00000 -0.00305 -0.00296 2.60296 R18 1.92630 -0.00356 0.00000 -0.00842 -0.00842 1.91788 R19 2.44173 0.00219 0.00000 0.00574 0.00570 2.44744 R20 2.70974 -0.00872 0.00000 -0.01844 -0.01853 2.69121 R21 2.62945 -0.00457 0.00000 -0.01092 -0.01095 2.61850 R22 2.46086 0.00141 0.00000 0.00771 0.00765 2.46852 R23 2.87021 0.00576 0.00000 0.01453 0.01453 2.88474 R24 2.08563 -0.00112 0.00000 -0.00310 -0.00310 2.08252 R25 2.08616 -0.00142 0.00000 -0.00488 -0.00488 2.08128 R26 2.91903 -0.00088 0.00000 0.00050 0.00032 2.91935 R27 2.07456 -0.00057 0.00000 -0.00191 -0.00191 2.07265 R28 2.94672 -0.00280 0.00000 -0.01263 -0.01253 2.93419 R29 2.07282 -0.00027 0.00000 -0.00144 -0.00144 2.07138 R30 2.89332 0.00229 0.00000 0.00088 0.00089 2.89421 R31 2.08384 -0.00097 0.00000 -0.00213 -0.00213 2.08171 R32 2.07532 0.00032 0.00000 -0.00093 -0.00093 2.07439 R33 2.59844 0.00127 0.00000 0.00768 0.00776 2.60619 R34 2.78803 -0.00376 0.00000 -0.01289 -0.01294 2.77509 R35 2.05256 -0.00246 0.00000 -0.00902 -0.00902 2.04354 A1 1.89015 -0.00211 0.00000 -0.01292 -0.01292 1.87723 A2 1.89062 -0.00112 0.00000 -0.00592 -0.00592 1.88470 A3 1.90492 -0.00118 0.00000 -0.00749 -0.00749 1.89743 A4 1.90646 0.00274 0.00000 0.01776 0.01688 1.92334 A5 2.14563 -0.00257 0.00000 -0.01649 -0.01653 2.12909 A6 2.02633 0.00164 0.00000 0.01170 0.01166 2.03799 A7 2.08273 0.00069 0.00000 0.00102 0.00098 2.08371 A8 2.23904 0.00080 0.00000 0.00474 0.00465 2.24368 A9 2.18694 0.00008 0.00000 -0.00287 -0.00304 2.18390 A10 1.82361 -0.00061 0.00000 0.00396 0.00396 1.82757 A11 1.97955 0.00202 0.00000 0.01611 0.01585 1.99539 A12 2.13971 -0.00278 0.00000 -0.00727 -0.00809 2.13163 A13 2.04141 0.00230 0.00000 0.01832 0.01783 2.05924 A14 2.13791 -0.00041 0.00000 -0.00141 -0.00150 2.13641 A15 1.83770 -0.00025 0.00000 0.00003 -0.00001 1.83769 A16 1.89168 0.00213 0.00000 0.00441 0.00444 1.89612 A17 1.96489 -0.00315 0.00000 -0.02092 -0.02094 1.94395 A18 1.94508 -0.00109 0.00000 -0.00919 -0.00924 1.93584 A19 1.88143 0.00101 0.00000 0.01028 0.01025 1.89168 A20 1.90562 0.00127 0.00000 0.01004 0.01000 1.91562 A21 1.87354 -0.00002 0.00000 0.00678 0.00657 1.88012 A22 1.87729 0.00297 0.00000 0.00592 0.00614 1.88343 A23 1.80391 -0.00033 0.00000 0.01211 0.01137 1.81528 A24 1.96070 -0.00255 0.00000 -0.02388 -0.02362 1.93708 A25 2.01029 -0.00215 0.00000 -0.00556 -0.00520 2.00509 A26 1.89901 0.00021 0.00000 0.00322 0.00307 1.90208 A27 1.91246 0.00167 0.00000 0.00687 0.00694 1.91940 A28 1.89332 0.00133 0.00000 0.00452 0.00458 1.89790 A29 1.84804 -0.00158 0.00000 -0.00372 -0.00403 1.84401 A30 1.89173 0.00002 0.00000 -0.00391 -0.00379 1.88795 A31 1.98838 0.00077 0.00000 0.00189 0.00210 1.99047 A32 1.92734 -0.00109 0.00000 -0.00896 -0.00904 1.91830 A33 1.91117 0.00053 0.00000 0.01006 0.01004 1.92121 A34 2.03019 -0.00077 0.00000 -0.00997 -0.00961 2.02058 A35 1.96813 0.00167 0.00000 0.00621 0.00646 1.97460 A36 1.97355 -0.00118 0.00000 -0.01836 -0.01850 1.95505 A37 1.73844 -0.00067 0.00000 0.01225 0.01146 1.74990 A38 1.85204 0.00106 0.00000 0.01063 0.01052 1.86256 A39 1.88168 -0.00000 0.00000 0.00380 0.00393 1.88560 A40 1.95368 -0.00152 0.00000 -0.00588 -0.00611 1.94757 A41 1.86741 0.00067 0.00000 0.00879 0.00884 1.87625 A42 1.95146 -0.00016 0.00000 -0.01333 -0.01342 1.93804 A43 1.75452 0.00122 0.00000 0.01582 0.01555 1.77007 A44 1.96404 0.00025 0.00000 -0.00099 -0.00087 1.96317 A45 1.96188 -0.00032 0.00000 -0.00094 -0.00081 1.96106 A46 1.99051 -0.00043 0.00000 0.00432 0.00425 1.99477 A47 2.09173 0.00107 0.00000 0.00443 0.00437 2.09610 A48 2.20022 -0.00066 0.00000 -0.00912 -0.00904 2.19118 A49 2.23551 0.00331 0.00000 0.01659 0.01632 2.25184 A50 1.87544 -0.00035 0.00000 -0.00341 -0.00350 1.87195 A51 2.17170 -0.00293 0.00000 -0.01232 -0.01231 2.15938 A52 2.11456 -0.00031 0.00000 -0.00214 -0.00212 2.11244 A53 2.19255 -0.00205 0.00000 -0.01059 -0.01057 2.18198 A54 1.97601 0.00236 0.00000 0.01287 0.01275 1.98876 A55 1.91529 0.00019 0.00000 0.00057 0.00059 1.91589 A56 2.27649 0.00013 0.00000 0.00387 0.00380 2.28030 A57 2.09071 -0.00031 0.00000 -0.00417 -0.00416 2.08654 A58 1.97106 0.00105 0.00000 -0.00046 -0.00046 1.97059 A59 2.09321 0.00068 0.00000 0.01313 0.01313 2.10634 A60 2.21708 -0.00172 0.00000 -0.01258 -0.01258 2.20451 D1 3.05910 -0.00054 0.00000 -0.01160 -0.01159 3.04750 D2 0.97958 -0.00129 0.00000 -0.01450 -0.01442 0.96516 D3 -1.12670 0.00174 0.00000 -0.00196 -0.00205 -1.12876 D4 1.39307 -0.00018 0.00000 -0.02206 -0.02170 1.37138 D5 -2.89741 -0.00037 0.00000 -0.00830 -0.00860 -2.90601 D6 -0.75691 0.00001 0.00000 -0.01259 -0.01265 -0.76956 D7 -1.38439 0.00090 0.00000 0.02270 0.02247 -1.36192 D8 2.99271 -0.00018 0.00000 0.00218 0.00234 2.99504 D9 0.83759 -0.00013 0.00000 0.00577 0.00585 0.84343 D10 -2.64999 0.00246 0.00000 0.06192 0.06208 -2.58791 D11 -0.51607 0.00123 0.00000 0.06470 0.06512 -0.45095 D12 1.54388 0.00178 0.00000 0.06837 0.06838 1.61227 D13 2.18138 -0.00032 0.00000 -0.03866 -0.03876 2.14262 D14 0.04054 -0.00105 0.00000 -0.04124 -0.04145 -0.00091 D15 -2.00867 -0.00085 0.00000 -0.04907 -0.04917 -2.05784 D16 -0.09177 -0.00156 0.00000 -0.03420 -0.03421 -0.12598 D17 3.08818 -0.00090 0.00000 -0.02425 -0.02423 3.06395 D18 -2.97696 -0.00064 0.00000 -0.01800 -0.01803 -2.99498 D19 0.20299 0.00002 0.00000 -0.00806 -0.00804 0.19495 D20 0.44351 0.00244 0.00000 0.08598 0.08570 0.52921 D21 -1.55692 0.00209 0.00000 0.07017 0.07046 -1.48646 D22 2.57165 0.00127 0.00000 0.06257 0.06263 2.63428 D23 -3.01739 0.00355 0.00000 0.11367 0.11334 -2.90405 D24 1.26536 0.00321 0.00000 0.09787 0.09811 1.36347 D25 -0.88925 0.00238 0.00000 0.09026 0.09028 -0.79897 D26 -0.25340 0.00168 0.00000 0.04296 0.04324 -0.21016 D27 2.92234 0.00064 0.00000 0.01562 0.01562 2.93796 D28 -3.12721 0.00070 0.00000 0.02082 0.02106 -3.10615 D29 0.04854 -0.00035 0.00000 -0.00653 -0.00656 0.04197 D30 -2.94047 -0.00035 0.00000 -0.00967 -0.00955 -2.95001 D31 0.26165 -0.00054 0.00000 -0.01058 -0.01054 0.25111 D32 -0.05618 0.00075 0.00000 0.01309 0.01313 -0.04306 D33 -3.13725 0.00056 0.00000 0.01218 0.01214 -3.12512 D34 3.02165 0.00143 0.00000 0.03019 0.03012 3.05177 D35 -0.16111 0.00077 0.00000 0.01989 0.01988 -0.14123 D36 0.40869 -0.00245 0.00000 -0.02988 -0.02969 0.37900 D37 -2.77406 -0.00311 0.00000 -0.04017 -0.03994 -2.81400 D38 -2.97530 -0.00097 0.00000 -0.02658 -0.02687 -3.00217 D39 0.12679 0.00031 0.00000 0.00534 0.00514 0.13193 D40 -0.33065 0.00103 0.00000 0.02161 0.02194 -0.30871 D41 2.77144 0.00232 0.00000 0.05354 0.05394 2.82538 D42 -3.09256 -0.00203 0.00000 -0.03846 -0.03831 -3.13087 D43 0.09237 -0.00130 0.00000 -0.02759 -0.02749 0.06488 D44 -3.11268 0.00016 0.00000 -0.00385 -0.00390 -3.11658 D45 0.01748 0.00051 0.00000 0.00802 0.00807 0.02555 D46 -0.00614 0.00061 0.00000 0.00918 0.00921 0.00307 D47 -3.10671 0.00021 0.00000 0.00156 0.00159 -3.10512 D48 0.03884 -0.00079 0.00000 -0.01376 -0.01382 0.02501 D49 3.11472 -0.00047 0.00000 -0.01166 -0.01166 3.10307 D50 0.80141 0.00184 0.00000 0.03548 0.03561 0.83702 D51 2.85469 0.00124 0.00000 0.03503 0.03495 2.88964 D52 -1.26936 0.00165 0.00000 0.04273 0.04271 -1.22665 D53 2.93277 -0.00010 0.00000 0.01895 0.01902 2.95179 D54 -1.29713 -0.00071 0.00000 0.01849 0.01837 -1.27877 D55 0.86200 -0.00029 0.00000 0.02619 0.02612 0.88813 D56 -1.32041 0.00110 0.00000 0.03793 0.03807 -1.28234 D57 0.73287 0.00050 0.00000 0.03747 0.03741 0.77028 D58 2.89200 0.00091 0.00000 0.04517 0.04517 2.93718 D59 2.90183 -0.00130 0.00000 -0.05578 -0.05579 2.84604 D60 0.78233 -0.00249 0.00000 -0.06675 -0.06664 0.71569 D61 -1.16945 -0.00255 0.00000 -0.07867 -0.07862 -1.24807 D62 -1.33897 0.00102 0.00000 -0.04354 -0.04358 -1.38255 D63 2.82472 -0.00018 0.00000 -0.05451 -0.05443 2.77029 D64 0.87294 -0.00024 0.00000 -0.06643 -0.06642 0.80653 D65 0.80851 0.00105 0.00000 -0.03789 -0.03782 0.77069 D66 -1.31099 -0.00015 0.00000 -0.04886 -0.04867 -1.35966 D67 3.02042 -0.00021 0.00000 -0.06078 -0.06065 2.95976 D68 -1.52671 -0.00075 0.00000 -0.01475 -0.01472 -1.54143 D69 0.45052 0.00007 0.00000 0.00127 0.00114 0.45166 D70 2.54127 0.00052 0.00000 0.00896 0.00896 2.55023 D71 2.67728 -0.00178 0.00000 -0.01894 -0.01889 2.65839 D72 -1.62868 -0.00096 0.00000 -0.00291 -0.00304 -1.63171 D73 0.46207 -0.00051 0.00000 0.00478 0.00479 0.46686 D74 0.50942 -0.00132 0.00000 -0.01635 -0.01636 0.49306 D75 2.48665 -0.00050 0.00000 -0.00032 -0.00051 2.48614 D76 -1.70578 -0.00005 0.00000 0.00737 0.00731 -1.69847 D77 -0.84803 0.00027 0.00000 0.03896 0.03900 -0.80902 D78 -2.89023 0.00118 0.00000 0.03534 0.03551 -2.85472 D79 1.30065 0.00032 0.00000 0.02772 0.02776 1.32840 D80 1.31562 -0.00025 0.00000 0.03772 0.03793 1.35355 D81 -0.72659 0.00067 0.00000 0.03411 0.03444 -0.69215 D82 -2.81889 -0.00019 0.00000 0.02649 0.02669 -2.79221 D83 -3.03915 0.00064 0.00000 0.05546 0.05543 -2.98373 D84 1.20183 0.00155 0.00000 0.05184 0.05193 1.25376 D85 -0.89048 0.00069 0.00000 0.04422 0.04418 -0.84630 D86 -0.02836 -0.00012 0.00000 -0.00114 -0.00118 -0.02954 D87 3.07726 0.00024 0.00000 0.00574 0.00566 3.08292 D88 -3.13736 -0.00127 0.00000 -0.02794 -0.02767 3.11815 D89 -0.03174 -0.00091 0.00000 -0.02105 -0.02083 -0.05258 D90 -0.10188 0.00144 0.00000 0.03570 0.03566 -0.06621 D91 3.08421 0.00100 0.00000 0.02732 0.02731 3.11152 D92 3.05175 0.00105 0.00000 0.02313 0.02306 3.07481 D93 -0.04535 0.00061 0.00000 0.01475 0.01471 -0.03065 Item Value Threshold Converged? Maximum Force 0.008718 0.002500 NO RMS Force 0.001824 0.001667 NO Maximum Displacement 0.450769 0.010000 NO RMS Displacement 0.105931 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.646948 0.000000 3 O 4.843560 2.715320 0.000000 4 O 2.682841 3.614819 3.104831 0.000000 5 O 7.331352 7.126463 8.806355 6.412812 0.000000 6 N 3.830120 7.198719 7.643363 4.719704 4.610434 7 N 4.521913 3.214076 4.289278 2.321515 4.603045 8 N 3.263472 5.004597 5.653539 2.795768 4.087995 9 N 5.375502 6.779349 7.913886 5.133509 2.302270 10 N 6.460185 4.535577 6.303261 4.552915 3.071395 11 C 1.421274 4.587029 3.768977 2.416168 7.613194 12 C 3.975504 2.495643 2.870410 1.422851 6.006247 13 C 2.395251 3.666266 2.457655 1.445525 7.592015 14 C 4.251968 1.400246 2.379281 2.339918 6.662491 15 C 3.788556 2.447770 1.417574 2.389913 7.938621 16 C 4.095632 6.266134 7.043699 4.154066 3.479694 17 C 4.257063 4.262616 5.343155 2.828081 3.596696 18 C 6.122286 6.278733 7.758462 5.247307 1.218066 19 C 5.576013 4.943002 6.444925 4.157681 2.386027 20 C 5.914240 3.463328 5.079339 3.660631 4.281078 21 H 0.969630 6.346760 5.637098 3.608595 7.649838 22 H 6.060095 0.970560 3.662373 4.045836 6.487816 23 H 5.022890 3.591388 0.969259 3.699669 9.668626 24 H 3.022570 7.144949 7.251804 4.377323 5.511499 25 H 4.736924 8.137951 8.645573 5.697721 4.686657 26 H 2.345728 5.009232 5.156000 2.164496 5.068989 27 H 2.092002 5.141260 3.965916 3.353814 8.677985 28 H 2.085820 4.253447 4.092815 2.779582 7.076678 29 H 4.753992 2.679516 2.670236 2.084543 6.644033 30 H 2.735136 4.416701 2.532151 2.068650 8.443634 31 H 3.969854 2.081026 3.317694 2.638580 6.156691 32 H 4.065886 2.882319 2.081326 3.300260 8.524885 33 H 6.588942 3.248817 4.895997 4.115601 5.202869 6 7 8 9 10 6 N 0.000000 7 N 4.788050 0.000000 8 N 2.322600 2.484266 0.000000 9 N 2.308192 4.087050 2.393634 0.000000 10 N 5.452823 2.255996 3.581265 3.771964 0.000000 11 C 4.736294 4.281702 3.646471 5.906329 6.332872 12 C 5.402417 1.448230 3.153646 5.222690 3.628452 13 C 5.435432 3.538966 3.796948 6.185094 5.764296 14 C 6.007282 2.523237 3.875940 5.907669 4.356808 15 C 6.489850 3.684825 4.602852 6.872660 5.752930 16 C 1.368493 3.659615 1.396269 1.295128 4.092200 17 C 3.554396 1.374723 1.377428 2.728903 2.261630 18 C 3.636943 3.606944 2.871851 1.424127 2.593796 19 C 4.092935 2.217346 2.430774 2.425369 1.385652 20 C 5.737045 1.399867 3.552657 4.500904 1.306283 21 H 3.752540 5.287648 3.713580 5.568006 7.093361 22 H 7.085508 3.075069 4.899770 6.388027 3.934458 23 H 8.169409 5.170623 6.322862 8.646113 7.239993 24 H 1.005447 4.934944 2.514299 3.223920 5.973987 25 H 1.006434 5.639101 3.229760 2.488877 6.038483 26 H 2.558888 2.741180 1.014899 3.285547 4.310419 27 H 5.628020 5.303721 4.729513 6.941630 7.377058 28 H 4.488310 4.091289 3.365338 5.459978 5.931937 29 H 6.323165 2.081738 4.090377 6.057315 3.992574 30 H 6.094017 4.307628 4.603677 6.990709 6.563128 31 H 5.348487 2.650855 3.378543 5.285344 4.268178 32 H 6.887346 4.548109 5.190195 7.398194 6.503128 33 H 6.775313 2.161959 4.542540 5.577833 2.132771 11 12 13 14 15 11 C 0.000000 12 C 3.442957 0.000000 13 C 1.526537 2.352530 0.000000 14 C 3.254523 1.544856 2.387056 0.000000 15 C 2.583179 2.361192 1.552706 1.531549 0.000000 16 C 4.718927 4.520882 5.102972 5.203181 5.954420 17 C 4.322919 2.543403 4.034895 3.405628 4.481068 18 C 6.420005 4.956317 6.415313 5.657450 6.850366 19 C 5.656037 3.627091 5.374454 4.392994 5.656518 20 C 5.619473 2.527860 4.816918 3.323559 4.677788 21 H 1.947215 4.836628 3.233705 4.970146 4.506580 22 H 5.097981 2.811270 4.318812 1.934413 3.265263 23 H 3.934163 3.729712 2.768912 3.228260 1.957212 24 H 4.087864 5.285804 4.911676 5.855863 6.102813 25 H 5.701586 6.351845 6.433938 6.980077 7.494933 26 H 2.885545 2.958014 3.062928 3.729012 4.127974 27 H 1.102024 4.332597 2.146156 3.931232 2.921383 28 H 1.101366 3.464115 2.163321 2.989543 2.717312 29 H 4.230326 1.096801 2.891804 2.178786 2.736616 30 H 2.161361 3.059703 1.096127 3.278226 2.186531 31 H 3.008267 2.139881 2.678061 1.101592 2.145679 32 H 2.679200 3.345031 2.217967 2.197684 1.097720 33 H 6.155395 2.808964 5.152716 3.474998 4.776862 16 17 18 19 20 16 C 0.000000 17 C 2.330548 0.000000 18 C 2.383795 2.460942 0.000000 19 C 2.725841 1.379138 1.468513 0.000000 20 C 4.458210 2.197033 3.585238 2.140365 0.000000 21 H 4.289399 4.857275 6.470941 6.102862 6.655706 22 H 6.045379 4.011606 5.747452 4.448607 3.022969 23 H 7.696307 6.153797 8.588981 7.315589 6.025716 24 H 2.083625 3.872242 4.461498 4.677261 6.054981 25 H 2.031333 4.346359 3.908754 4.657904 6.476473 26 H 2.118264 2.058957 3.852356 3.306670 4.023391 27 H 5.741266 5.413097 7.492481 6.737116 6.612328 28 H 4.369635 4.002737 5.930114 5.228153 5.333955 29 H 5.422680 3.356433 5.668207 4.271422 2.746760 30 H 5.869505 4.869540 7.259247 6.214173 5.556967 31 H 4.588905 3.100430 5.147532 4.059243 3.504352 32 H 6.461634 5.199109 7.450482 6.345936 5.507052 33 H 5.519861 3.224827 4.613411 3.196759 1.081394 21 22 23 24 25 21 H 0.000000 22 H 6.717193 0.000000 23 H 5.757768 4.553381 0.000000 24 H 2.860061 7.165393 7.679506 0.000000 25 H 4.564437 7.971726 9.172713 1.736940 0.000000 26 H 2.917295 5.100255 5.722203 2.340945 3.535761 27 H 2.302824 5.750224 3.873394 4.898070 6.552451 28 H 2.353414 4.613039 4.398975 3.999772 5.444013 29 H 5.672043 3.100290 3.538329 6.193935 7.249815 30 H 3.572782 5.162257 2.542583 5.471047 7.064802 31 H 4.534068 2.237238 4.053006 5.250806 6.298883 32 H 4.598650 3.657704 2.268812 6.461513 7.879669 33 H 7.387264 2.847724 5.854369 7.036422 7.536070 26 27 28 29 30 26 H 0.000000 27 H 3.959870 0.000000 28 H 2.870561 1.779441 0.000000 29 H 3.856749 5.009079 4.408591 0.000000 30 H 3.758746 2.418014 3.064492 3.282014 0.000000 31 H 3.365703 3.747757 2.398503 3.052264 3.732425 32 H 4.735800 2.686299 2.634408 3.802436 2.805568 33 H 4.897288 7.070534 5.932773 2.645640 5.795749 31 32 33 31 H 0.000000 32 H 2.442028 0.000000 33 H 3.911905 5.630123 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.348965 3.069723 -0.220397 2 8 0 -2.397527 -2.316044 1.114538 3 8 0 -4.171779 -0.864399 -0.340700 4 8 0 -1.446885 0.491232 -0.954857 5 8 0 4.598995 -1.173043 0.387412 6 7 0 2.461321 2.903855 0.131783 7 7 0 0.097911 -1.199705 -0.575687 8 7 0 1.162686 0.990436 -0.084653 9 7 0 3.528932 0.860963 0.252397 10 7 0 1.913763 -2.505659 -0.281270 11 6 0 -2.209215 2.230796 0.538675 12 6 0 -1.315107 -0.885460 -0.620406 13 6 0 -2.625962 1.046199 -0.329292 14 6 0 -2.052745 -1.014279 0.730843 15 6 0 -3.269577 -0.123516 0.463438 16 6 0 2.436374 1.536341 0.086448 17 6 0 1.148267 -0.377876 -0.242201 18 6 0 3.561754 -0.561899 0.202160 19 6 0 2.260466 -1.178329 -0.086280 20 6 0 0.635208 -2.492071 -0.548642 21 1 0 -1.163409 3.857784 0.313186 22 1 0 -1.602016 -2.744738 1.468616 23 1 0 -5.003223 -0.371159 -0.410531 24 1 0 1.644152 3.458063 -0.057989 25 1 0 3.367705 3.341228 0.122767 26 1 0 0.395700 1.523623 -0.481470 27 1 0 -3.118534 2.767726 0.853798 28 1 0 -1.702957 1.867144 1.446677 29 1 0 -1.798153 -1.520511 -1.372968 30 1 0 -3.305748 1.383770 -1.120133 31 1 0 -1.423314 -0.514703 1.484332 32 1 0 -3.752496 0.212973 1.390019 33 1 0 0.022495 -3.349621 -0.790723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5597775 0.2637532 0.1905362 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1682.9640318181 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71082306 A.U. after 14 cycles Convg = 0.3604D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003879938 RMS 0.000919158 Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00285 0.00330 0.00621 0.01244 0.01338 Eigenvalues --- 0.01359 0.01461 0.01917 0.02271 0.02325 Eigenvalues --- 0.02362 0.02392 0.02442 0.02712 0.02825 Eigenvalues --- 0.02917 0.03059 0.03118 0.03351 0.03426 Eigenvalues --- 0.03685 0.04094 0.04645 0.05118 0.05271 Eigenvalues --- 0.05377 0.05556 0.05743 0.05928 0.05981 Eigenvalues --- 0.06240 0.07134 0.07802 0.08527 0.09682 Eigenvalues --- 0.11119 0.12697 0.13730 0.14178 0.15616 Eigenvalues --- 0.15954 0.15994 0.16001 0.16003 0.16013 Eigenvalues --- 0.16263 0.16807 0.19300 0.19952 0.22067 Eigenvalues --- 0.23558 0.23675 0.24801 0.24894 0.24933 Eigenvalues --- 0.25087 0.25196 0.25419 0.26397 0.27293 Eigenvalues --- 0.27416 0.28674 0.33923 0.34096 0.34289 Eigenvalues --- 0.34366 0.34510 0.34617 0.38465 0.39260 Eigenvalues --- 0.39611 0.40562 0.40776 0.41452 0.41817 Eigenvalues --- 0.44264 0.46051 0.49982 0.51312 0.51346 Eigenvalues --- 0.51438 0.51748 0.53228 0.55266 0.56328 Eigenvalues --- 0.58895 0.60573 0.60958 0.61085 0.63392 Eigenvalues --- 0.69219 0.74845 0.985251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.31585 -0.31585 Cosine: 0.941 > 0.500 Length: 1.063 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.12226616 RMS(Int)= 0.00310888 Iteration 2 RMS(Cart)= 0.00690475 RMS(Int)= 0.00058525 Iteration 3 RMS(Cart)= 0.00001565 RMS(Int)= 0.00058516 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68582 0.00270 0.00311 0.01135 0.01446 2.70027 R2 1.83233 0.00001 0.00047 0.00077 0.00124 1.83357 R3 2.64608 0.00019 0.00253 0.00130 0.00383 2.64992 R4 1.83409 -0.00010 0.00038 0.00005 0.00043 1.83452 R5 2.67883 -0.00038 0.00222 0.00098 0.00320 2.68203 R6 1.83163 -0.00017 0.00048 0.00003 0.00051 1.83214 R7 2.68880 -0.00159 -0.00029 -0.00045 -0.00095 2.68785 R8 2.73165 -0.00077 -0.00139 -0.00347 -0.00514 2.72651 R9 2.30181 0.00110 0.00211 0.00220 0.00430 2.30611 R10 2.58608 0.00025 -0.00426 -0.00363 -0.00789 2.57819 R11 1.90002 0.00137 -0.00250 -0.00086 -0.00336 1.89666 R12 1.90188 0.00122 -0.00293 -0.00137 -0.00430 1.89759 R13 2.73676 -0.00090 0.00185 -0.00080 0.00105 2.73781 R14 2.59785 -0.00250 -0.00091 -0.00692 -0.00782 2.59003 R15 2.64537 -0.00112 -0.00357 -0.00557 -0.00914 2.63622 R16 2.63857 -0.00172 -0.00413 -0.00671 -0.01075 2.62782 R17 2.60296 -0.00102 -0.00094 -0.00443 -0.00525 2.59771 R18 1.91788 0.00208 -0.00266 0.00129 -0.00137 1.91651 R19 2.44744 0.00099 0.00180 0.00217 0.00394 2.45138 R20 2.69121 -0.00388 -0.00585 -0.01021 -0.01619 2.67502 R21 2.61850 -0.00050 -0.00346 -0.00334 -0.00680 2.61171 R22 2.46852 -0.00071 0.00242 0.00201 0.00441 2.47293 R23 2.88474 0.00103 0.00459 0.00824 0.01283 2.89756 R24 2.08252 -0.00059 -0.00098 -0.00291 -0.00389 2.07863 R25 2.08128 -0.00018 -0.00154 -0.00236 -0.00390 2.07738 R26 2.91935 -0.00105 0.00010 -0.00104 -0.00081 2.91855 R27 2.07265 -0.00013 -0.00060 -0.00100 -0.00161 2.07105 R28 2.93419 -0.00138 -0.00396 -0.01254 -0.01647 2.91772 R29 2.07138 -0.00006 -0.00046 -0.00144 -0.00190 2.06948 R30 2.89421 0.00017 0.00028 -0.00193 -0.00135 2.89286 R31 2.08171 -0.00028 -0.00067 -0.00122 -0.00189 2.07981 R32 2.07439 0.00082 -0.00029 0.00181 0.00152 2.07591 R33 2.60619 -0.00165 0.00245 -0.00126 0.00124 2.60744 R34 2.77509 0.00090 -0.00409 -0.00264 -0.00681 2.76827 R35 2.04354 0.00073 -0.00285 -0.00136 -0.00421 2.03933 A1 1.87723 -0.00054 -0.00408 -0.00735 -0.01143 1.86580 A2 1.88470 -0.00067 -0.00187 -0.00527 -0.00714 1.87756 A3 1.89743 -0.00055 -0.00237 -0.00483 -0.00720 1.89023 A4 1.92334 -0.00036 0.00533 0.00798 0.00833 1.93167 A5 2.12909 -0.00082 -0.00522 -0.01660 -0.02285 2.10624 A6 2.03799 0.00010 0.00368 -0.00012 0.00253 2.04052 A7 2.08371 0.00031 0.00031 -0.00184 -0.00263 2.08107 A8 2.24368 -0.00377 0.00147 -0.01481 -0.01357 2.23011 A9 2.18390 0.00387 -0.00096 0.01782 0.01681 2.20071 A10 1.82757 0.00006 0.00125 0.00235 0.00336 1.83093 A11 1.99539 -0.00107 0.00500 0.00080 0.00532 2.00071 A12 2.13163 -0.00067 -0.00255 -0.00262 -0.00647 2.12516 A13 2.05924 0.00237 0.00563 0.02196 0.02686 2.08610 A14 2.13641 -0.00005 -0.00047 -0.00092 -0.00148 2.13493 A15 1.83769 -0.00034 -0.00000 0.00001 -0.00014 1.83755 A16 1.89612 0.00065 0.00140 0.00478 0.00620 1.90232 A17 1.94395 -0.00050 -0.00661 -0.01036 -0.01699 1.92696 A18 1.93584 -0.00052 -0.00292 -0.00633 -0.00933 1.92651 A19 1.89168 -0.00028 0.00324 0.00123 0.00445 1.89613 A20 1.91562 0.00064 0.00316 0.00864 0.01176 1.92738 A21 1.88012 0.00002 0.00208 0.00239 0.00426 1.88438 A22 1.88343 -0.00076 0.00194 -0.01052 -0.00758 1.87585 A23 1.81528 0.00005 0.00359 0.01281 0.01417 1.82945 A24 1.93708 0.00092 -0.00746 0.01308 0.00603 1.94311 A25 2.00509 -0.00017 -0.00164 -0.01084 -0.01169 1.99340 A26 1.90208 -0.00003 0.00097 -0.00416 -0.00361 1.89847 A27 1.91940 0.00003 0.00219 0.00103 0.00348 1.92288 A28 1.89790 0.00124 0.00145 0.01872 0.02088 1.91878 A29 1.84401 0.00090 -0.00127 0.00194 -0.00126 1.84275 A30 1.88795 -0.00116 -0.00120 -0.01598 -0.01657 1.87138 A31 1.99047 -0.00208 0.00066 -0.00987 -0.00821 1.98227 A32 1.91830 0.00061 -0.00285 -0.00386 -0.00711 1.91119 A33 1.92121 0.00051 0.00317 0.00887 0.01214 1.93335 A34 2.02058 -0.00083 -0.00304 -0.01131 -0.01340 2.00718 A35 1.97460 0.00023 0.00204 -0.00378 -0.00103 1.97357 A36 1.95505 0.00002 -0.00584 -0.00574 -0.01187 1.94318 A37 1.74990 0.00031 0.00362 0.01107 0.01291 1.76281 A38 1.86256 0.00061 0.00332 0.01130 0.01449 1.87705 A39 1.88560 -0.00028 0.00124 0.00127 0.00261 1.88821 A40 1.94757 0.00010 -0.00193 -0.00211 -0.00404 1.94353 A41 1.87625 0.00044 0.00279 0.00046 0.00356 1.87981 A42 1.93804 0.00018 -0.00424 0.00837 0.00382 1.94186 A43 1.77007 -0.00121 0.00491 -0.01057 -0.00709 1.76298 A44 1.96317 0.00039 -0.00027 0.00450 0.00492 1.96809 A45 1.96106 -0.00002 -0.00026 -0.00254 -0.00222 1.95884 A46 1.99477 -0.00085 0.00134 -0.00263 -0.00140 1.99337 A47 2.09610 0.00006 0.00138 0.00221 0.00349 2.09959 A48 2.19118 0.00080 -0.00285 0.00104 -0.00166 2.18952 A49 2.25184 -0.00149 0.00516 -0.00293 0.00194 2.25378 A50 1.87195 0.00068 -0.00111 0.00169 0.00021 1.87216 A51 2.15938 0.00082 -0.00389 0.00138 -0.00246 2.15692 A52 2.11244 0.00071 -0.00067 0.00160 0.00099 2.11344 A53 2.18198 -0.00057 -0.00334 -0.00442 -0.00770 2.17429 A54 1.98876 -0.00014 0.00403 0.00282 0.00670 1.99546 A55 1.91589 -0.00029 0.00019 -0.00114 -0.00105 1.91484 A56 2.28030 0.00055 0.00120 0.00322 0.00443 2.28473 A57 2.08654 -0.00027 -0.00131 -0.00233 -0.00358 2.08296 A58 1.97059 -0.00006 -0.00015 -0.00108 -0.00137 1.96922 A59 2.10634 -0.00009 0.00415 0.00343 0.00760 2.11394 A60 2.20451 0.00021 -0.00397 -0.00149 -0.00546 2.19905 D1 3.04750 -0.00088 -0.00366 -0.05948 -0.06313 2.98437 D2 0.96516 -0.00064 -0.00455 -0.05777 -0.06222 0.90294 D3 -1.12876 0.00002 -0.00065 -0.04963 -0.05040 -1.17915 D4 1.37138 -0.00007 -0.00685 -0.00185 -0.00809 1.36329 D5 -2.90601 -0.00008 -0.00272 0.00202 -0.00127 -2.90728 D6 -0.76956 -0.00026 -0.00400 -0.00353 -0.00756 -0.77712 D7 -1.36192 -0.00044 0.00710 -0.00189 0.00444 -1.35748 D8 2.99504 0.00070 0.00074 0.01134 0.01283 3.00787 D9 0.84343 0.00031 0.00185 0.00892 0.01079 0.85422 D10 -2.58791 0.00093 0.01961 0.12823 0.14793 -2.43999 D11 -0.45095 0.00037 0.02057 0.11727 0.13812 -0.31283 D12 1.61227 0.00089 0.02160 0.13217 0.15353 1.76580 D13 2.14262 -0.00209 -0.01224 -0.12450 -0.13689 2.00573 D14 -0.00091 -0.00082 -0.01309 -0.12421 -0.13797 -0.13889 D15 -2.05784 -0.00131 -0.01553 -0.12768 -0.14331 -2.20114 D16 -0.12598 -0.00153 -0.01081 -0.06224 -0.07284 -0.19882 D17 3.06395 -0.00183 -0.00765 -0.07544 -0.08297 2.98098 D18 -2.99498 0.00012 -0.00569 0.01427 0.00845 -2.98654 D19 0.19495 -0.00018 -0.00254 0.00107 -0.00168 0.19327 D20 0.52921 -0.00037 0.02707 0.01263 0.03889 0.56810 D21 -1.48646 0.00018 0.02225 0.00998 0.03302 -1.45344 D22 2.63428 0.00028 0.01978 0.01978 0.03963 2.67391 D23 -2.90405 0.00052 0.03580 0.04061 0.07557 -2.82848 D24 1.36347 0.00107 0.03099 0.03796 0.06970 1.43317 D25 -0.79897 0.00117 0.02851 0.04775 0.07631 -0.72267 D26 -0.21016 0.00072 0.01366 0.01217 0.02572 -0.18444 D27 2.93796 0.00040 0.00493 -0.01241 -0.00784 2.93012 D28 -3.10615 -0.00070 0.00665 -0.01418 -0.00737 -3.11352 D29 0.04197 -0.00103 -0.00207 -0.03876 -0.04094 0.00104 D30 -2.95001 0.00115 -0.00301 0.01144 0.00813 -2.94188 D31 0.25111 0.00015 -0.00333 -0.00317 -0.00677 0.24434 D32 -0.04306 0.00114 0.00415 0.03074 0.03497 -0.00808 D33 -3.12512 0.00014 0.00383 0.01614 0.02007 -3.10505 D34 3.05177 0.00039 0.00951 0.00831 0.01772 3.06949 D35 -0.14123 0.00069 0.00628 0.02237 0.02862 -0.11261 D36 0.37900 -0.00166 -0.00938 -0.04328 -0.05222 0.32678 D37 -2.81400 -0.00137 -0.01261 -0.02922 -0.04132 -2.85532 D38 -3.00217 -0.00106 -0.00849 -0.04782 -0.05661 -3.05878 D39 0.13193 -0.00069 0.00162 -0.01960 -0.01812 0.11381 D40 -0.30871 0.00008 0.00693 -0.00525 0.00227 -0.30645 D41 2.82538 0.00045 0.01704 0.02297 0.04076 2.86614 D42 -3.13087 0.00002 -0.01210 0.00554 -0.00632 -3.13719 D43 0.06488 -0.00027 -0.00868 -0.00914 -0.01769 0.04719 D44 -3.11658 -0.00031 -0.00123 -0.00288 -0.00415 -3.12073 D45 0.02555 -0.00007 0.00255 -0.00707 -0.00455 0.02100 D46 0.00307 0.00002 0.00291 -0.01651 -0.01358 -0.01050 D47 -3.10512 0.00014 0.00050 -0.00727 -0.00685 -3.11196 D48 0.02501 -0.00073 -0.00437 -0.00917 -0.01355 0.01146 D49 3.10307 0.00032 -0.00368 0.00662 0.00276 3.10583 D50 0.83702 -0.00003 0.01125 -0.00428 0.00771 0.84473 D51 2.88964 0.00067 0.01104 0.00483 0.01523 2.90487 D52 -1.22665 0.00029 0.01349 0.00621 0.01965 -1.20699 D53 2.95179 -0.00041 0.00601 -0.01325 -0.00655 2.94524 D54 -1.27877 0.00028 0.00580 -0.00414 0.00097 -1.27780 D55 0.88813 -0.00010 0.00825 -0.00276 0.00539 0.89352 D56 -1.28234 -0.00019 0.01202 -0.00482 0.00795 -1.27440 D57 0.77028 0.00050 0.01182 0.00429 0.01547 0.78575 D58 2.93718 0.00012 0.01427 0.00567 0.01989 2.95706 D59 2.84604 0.00038 -0.01762 -0.06278 -0.08062 2.76542 D60 0.71569 0.00031 -0.02105 -0.05987 -0.08115 0.63454 D61 -1.24807 0.00030 -0.02483 -0.06930 -0.09420 -1.34226 D62 -1.38255 -0.00061 -0.01377 -0.07293 -0.08684 -1.46939 D63 2.77029 -0.00067 -0.01719 -0.07002 -0.08737 2.68291 D64 0.80653 -0.00069 -0.02098 -0.07945 -0.10041 0.70611 D65 0.77069 -0.00075 -0.01195 -0.08567 -0.09745 0.67323 D66 -1.35966 -0.00081 -0.01537 -0.08276 -0.09799 -1.45765 D67 2.95976 -0.00082 -0.01916 -0.09219 -0.11103 2.84873 D68 -1.54143 0.00069 -0.00465 0.08418 0.07975 -1.46168 D69 0.45166 0.00060 0.00036 0.07833 0.07855 0.53021 D70 2.55023 0.00005 0.00283 0.07116 0.07401 2.62423 D71 2.65839 -0.00026 -0.00597 0.06541 0.05953 2.71792 D72 -1.63171 -0.00034 -0.00096 0.05955 0.05833 -1.57338 D73 0.46686 -0.00089 0.00151 0.05238 0.05379 0.52065 D74 0.49306 0.00008 -0.00517 0.07087 0.06557 0.55862 D75 2.48614 -0.00001 -0.00016 0.06502 0.06436 2.55050 D76 -1.69847 -0.00056 0.00231 0.05785 0.05982 -1.63865 D77 -0.80902 0.00011 0.01232 -0.01034 0.00197 -0.80706 D78 -2.85472 0.00038 0.01121 -0.00331 0.00836 -2.84637 D79 1.32840 0.00064 0.00877 -0.00114 0.00780 1.33620 D80 1.35355 -0.00057 0.01198 -0.01877 -0.00641 1.34713 D81 -0.69215 -0.00031 0.01088 -0.01174 -0.00003 -0.69218 D82 -2.79221 -0.00005 0.00843 -0.00957 -0.00059 -2.79280 D83 -2.98373 0.00014 0.01751 -0.00127 0.01601 -2.96772 D84 1.25376 0.00041 0.01640 0.00576 0.02239 1.27615 D85 -0.84630 0.00067 0.01395 0.00793 0.02183 -0.82446 D86 -0.02954 0.00066 -0.00037 0.03571 0.03532 0.00578 D87 3.08292 0.00058 0.00179 0.02777 0.02966 3.11258 D88 3.11815 0.00037 -0.00874 0.01277 0.00405 3.12220 D89 -0.05258 0.00029 -0.00658 0.00483 -0.00161 -0.05419 D90 -0.06621 0.00018 0.01126 -0.00538 0.00593 -0.06028 D91 3.11152 0.00031 0.00863 0.00459 0.01314 3.12465 D92 3.07481 -0.00007 0.00728 -0.00099 0.00635 3.08116 D93 -0.03065 0.00006 0.00465 0.00897 0.01356 -0.01708 Item Value Threshold Converged? Maximum Force 0.003880 0.002500 NO RMS Force 0.000919 0.001667 YES Maximum Displacement 0.569206 0.010000 NO RMS Displacement 0.125361 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.625280 0.000000 3 O 4.854061 2.718507 0.000000 4 O 2.726517 3.607082 3.045192 0.000000 5 O 6.972817 7.151894 8.782677 6.391686 0.000000 6 N 3.395347 7.127407 7.465226 4.700662 4.605828 7 N 4.386824 3.237451 4.310967 2.315144 4.594592 8 N 2.938085 4.978283 5.544540 2.782350 4.080794 9 N 4.981435 6.759632 7.820227 5.116516 2.297212 10 N 6.236808 4.614010 6.367099 4.538278 3.063342 11 C 1.428924 4.542154 3.776208 2.437532 7.272677 12 C 3.953739 2.486439 2.883062 1.422347 5.992732 13 C 2.412295 3.653061 2.448317 1.442806 7.441785 14 C 4.226610 1.402275 2.383125 2.352039 6.612158 15 C 3.793227 2.447994 1.419270 2.379569 7.843740 16 C 3.693464 6.226091 6.917097 4.137349 3.476849 17 C 4.006774 4.275490 5.306220 2.812610 3.592006 18 C 5.765824 6.291631 7.716077 5.225567 1.220343 19 C 5.294907 4.977791 6.441539 4.143347 2.379977 20 C 5.764437 3.551512 5.168234 3.646819 4.275340 21 H 0.970284 6.322409 5.638780 3.662964 7.241051 22 H 6.022615 0.970786 3.664891 4.048413 6.534149 23 H 5.035407 3.597873 0.969528 3.630840 9.614158 24 H 2.595861 7.064050 7.044552 4.338697 5.491874 25 H 4.299508 8.068844 8.468421 5.676759 4.685881 26 H 2.024885 4.972916 5.028244 2.167016 5.068992 27 H 2.085144 5.099578 3.996553 3.368764 8.301384 28 H 2.084318 4.199196 4.107090 2.808598 6.666356 29 H 4.799092 2.637175 2.754134 2.087654 6.639063 30 H 2.736272 4.431325 2.549311 2.053437 8.326255 31 H 3.951559 2.073818 3.320181 2.712186 6.046239 32 H 4.078500 2.884284 2.086084 3.310313 8.383746 33 H 6.495293 3.377235 5.053014 4.107882 5.192272 6 7 8 9 10 6 N 0.000000 7 N 4.778687 0.000000 8 N 2.313266 2.479172 0.000000 9 N 2.308647 4.081244 2.389345 0.000000 10 N 5.442556 2.252799 3.574441 3.763686 0.000000 11 C 4.323931 4.133818 3.319416 5.526778 6.123443 12 C 5.371406 1.448785 3.133248 5.203653 3.631771 13 C 5.199229 3.490521 3.615457 5.994652 5.701010 14 C 5.893322 2.513885 3.804859 5.826477 4.364366 15 C 6.280384 3.670596 4.464018 6.724579 5.750486 16 C 1.364318 3.654401 1.390582 1.297215 4.086000 17 C 3.546412 1.370586 1.374650 2.725804 2.258390 18 C 3.627318 3.599627 2.861850 1.415562 2.589878 19 C 4.086297 2.214721 2.427305 2.420440 1.382055 20 C 5.726274 1.395029 3.545758 4.494552 1.308617 21 H 3.240080 5.151459 3.391982 5.120621 6.849478 22 H 7.058611 3.092411 4.907112 6.400968 4.012389 23 H 7.936135 5.180605 6.178611 8.511230 7.290175 24 H 1.003671 4.904801 2.488692 3.211471 5.942596 25 H 1.004159 5.632242 3.219030 2.490969 6.031184 26 H 2.535659 2.761252 1.014172 3.282355 4.322618 27 H 5.129297 5.168437 4.383288 6.510061 7.173901 28 H 4.069777 3.890877 3.009726 5.025780 5.652660 29 H 6.323036 2.078973 4.087378 6.058829 3.987049 30 H 5.832475 4.309883 4.429684 6.811709 6.555077 31 H 5.233034 2.615360 3.309333 5.167659 4.213720 32 H 6.621384 4.520205 5.023690 7.198828 6.477799 33 H 6.764089 2.160287 4.535827 5.569012 2.130043 11 12 13 14 15 11 C 0.000000 12 C 3.399333 0.000000 13 C 1.533324 2.356688 0.000000 14 C 3.200726 1.544429 2.372820 0.000000 15 C 2.574633 2.372990 1.543990 1.530835 0.000000 16 C 4.332251 4.497881 4.896249 5.111235 5.785722 17 C 4.067515 2.531848 3.912207 3.367074 4.404138 18 C 6.077815 4.940926 6.257177 5.599693 6.744041 19 C 5.382364 3.621346 5.259982 4.362181 5.594223 20 C 5.479222 2.535000 4.793127 3.354435 4.711356 21 H 1.946660 4.816977 3.241475 4.942217 4.502225 22 H 5.034786 2.792125 4.301322 1.931573 3.262604 23 H 3.953243 3.739214 2.753256 3.229201 1.954107 24 H 3.707030 5.236901 4.666940 5.742038 5.887192 25 H 5.283632 6.323099 6.195501 6.864853 7.282054 26 H 2.565864 2.956417 2.873161 3.660855 3.979978 27 H 1.099963 4.303331 2.153873 3.877900 2.915314 28 H 1.099301 3.389842 2.176313 2.925323 2.725259 29 H 4.261259 1.095951 2.971441 2.180318 2.805597 30 H 2.161387 3.107331 1.095121 3.288037 2.186907 31 H 2.948798 2.149764 2.678710 1.100589 2.146264 32 H 2.683182 3.354544 2.214312 2.196089 1.098522 33 H 6.080532 2.828432 5.181663 3.545416 4.871139 16 17 18 19 20 16 C 0.000000 17 C 2.327406 0.000000 18 C 2.377024 2.455789 0.000000 19 C 2.723312 1.379796 1.464907 0.000000 20 C 4.452121 2.192759 3.581792 2.139172 0.000000 21 H 3.844341 4.603835 6.071944 5.798741 6.496235 22 H 6.042540 4.043823 5.784502 4.498205 3.096710 23 H 7.525644 6.093022 8.514427 7.288877 6.106230 24 H 2.065442 3.843729 4.435518 4.651300 6.021696 25 H 2.027298 4.339377 3.902410 4.653498 6.468817 26 H 2.108795 2.071776 3.850140 3.318073 4.037907 27 H 5.303858 5.154494 7.118119 6.453783 6.491273 28 H 3.944715 3.695936 5.520611 4.886482 5.132499 29 H 5.424298 3.351487 5.664898 4.269452 2.733934 30 H 5.663208 4.779373 7.130580 6.140443 5.592434 31 H 4.479945 3.039467 5.037683 3.977808 3.482143 32 H 6.245469 5.100436 7.300196 6.252352 5.527426 33 H 5.512723 3.219906 4.606632 3.192071 1.079165 21 22 23 24 25 21 H 0.000000 22 H 6.678681 0.000000 23 H 5.758947 4.558861 0.000000 24 H 2.366880 7.132262 7.415215 0.000000 25 H 4.034755 7.947660 8.936571 1.732107 0.000000 26 H 2.631592 5.098151 5.554909 2.290882 3.512830 27 H 2.264162 5.686226 3.923152 4.426998 6.033822 28 H 2.361717 4.531684 4.433587 3.661896 5.017294 29 H 5.713979 3.022597 3.631185 6.171116 7.254879 30 H 3.552340 5.173189 2.537363 5.175774 6.799120 31 H 4.512276 2.224255 4.051453 5.164780 6.174958 32 H 4.599144 3.656400 2.271699 6.205197 7.603031 33 H 7.284465 2.937206 6.011219 7.002667 7.527730 26 27 28 29 30 26 H 0.000000 27 H 3.625455 0.000000 28 H 2.562817 1.778867 0.000000 29 H 3.883415 5.072339 4.386874 0.000000 30 H 3.566604 2.422452 3.070531 3.438538 0.000000 31 H 3.317454 3.668886 2.319961 3.050891 3.740273 32 H 4.561396 2.677920 2.676803 3.862681 2.787948 33 H 4.914223 7.028548 5.797318 2.634144 5.894008 31 32 33 31 H 0.000000 32 H 2.434667 0.000000 33 H 3.922202 5.718357 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.002076 2.995497 -0.262469 2 8 0 -2.512871 -2.240566 1.132133 3 8 0 -4.210326 -0.647161 -0.271430 4 8 0 -1.472833 0.430373 -1.057717 5 8 0 4.527228 -1.196198 0.427942 6 7 0 2.365783 2.861268 0.147274 7 7 0 0.046376 -1.251850 -0.586524 8 7 0 1.098556 0.945697 -0.128270 9 7 0 3.449856 0.827274 0.279570 10 7 0 1.868459 -2.541414 -0.282974 11 6 0 -1.892014 2.220221 0.542999 12 6 0 -1.363899 -0.923834 -0.636611 13 6 0 -2.508037 1.111872 -0.319069 14 6 0 -2.073947 -0.969608 0.734154 15 6 0 -3.221920 0.016049 0.501571 16 6 0 2.355677 1.498140 0.091213 17 6 0 1.091073 -0.421051 -0.275261 18 6 0 3.489471 -0.586715 0.225884 19 6 0 2.203437 -1.215146 -0.085796 20 6 0 0.591264 -2.535928 -0.567968 21 1 0 -0.742892 3.766906 0.265929 22 1 0 -1.740308 -2.727850 1.460960 23 1 0 -4.991983 -0.075743 -0.321220 24 1 0 1.560063 3.391223 -0.130787 25 1 0 3.264525 3.308750 0.166201 26 1 0 0.333493 1.493280 -0.506922 27 1 0 -2.702554 2.851694 0.935662 28 1 0 -1.354830 1.786981 1.398685 29 1 0 -1.858855 -1.601567 -1.341455 30 1 0 -3.190728 1.555274 -1.051611 31 1 0 -1.390102 -0.531395 1.476867 32 1 0 -3.641149 0.395571 1.443357 33 1 0 -0.007507 -3.399498 -0.813566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5658780 0.2733368 0.1971278 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1697.3672353731 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71134376 A.U. after 13 cycles Convg = 0.7769D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016484468 RMS 0.002658551 Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.66D-01 RLast= 5.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00259 0.00471 0.00715 0.00922 0.01335 Eigenvalues --- 0.01346 0.01455 0.01814 0.02216 0.02289 Eigenvalues --- 0.02354 0.02393 0.02440 0.02548 0.02756 Eigenvalues --- 0.02905 0.03091 0.03147 0.03374 0.03492 Eigenvalues --- 0.03789 0.04146 0.04751 0.05121 0.05320 Eigenvalues --- 0.05537 0.05617 0.05784 0.05865 0.05961 Eigenvalues --- 0.06953 0.07144 0.07843 0.08444 0.09934 Eigenvalues --- 0.11217 0.12507 0.13777 0.14307 0.15624 Eigenvalues --- 0.15959 0.15982 0.16001 0.16003 0.16011 Eigenvalues --- 0.16320 0.17212 0.19256 0.19948 0.22061 Eigenvalues --- 0.23655 0.23896 0.24807 0.24905 0.24934 Eigenvalues --- 0.25083 0.25211 0.25340 0.27222 0.27432 Eigenvalues --- 0.28536 0.33921 0.34090 0.34252 0.34365 Eigenvalues --- 0.34497 0.34606 0.34965 0.39037 0.39393 Eigenvalues --- 0.39727 0.40572 0.41410 0.41666 0.44242 Eigenvalues --- 0.45808 0.46044 0.51310 0.51344 0.51437 Eigenvalues --- 0.51537 0.53113 0.55112 0.55295 0.58490 Eigenvalues --- 0.59535 0.60763 0.61067 0.61998 0.63928 Eigenvalues --- 0.69237 0.75294 0.984851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.637 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09567699 RMS(Int)= 0.00212073 Iteration 2 RMS(Cart)= 0.00355514 RMS(Int)= 0.00020690 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00020683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70027 0.00013 0.00000 0.00731 0.00731 2.70759 R2 1.83357 -0.00021 0.00000 0.00043 0.00043 1.83400 R3 2.64992 0.00051 0.00000 0.00227 0.00227 2.65219 R4 1.83452 -0.00017 0.00000 0.00014 0.00014 1.83466 R5 2.68203 -0.00161 0.00000 -0.00287 -0.00287 2.67917 R6 1.83214 -0.00027 0.00000 0.00002 0.00002 1.83216 R7 2.68785 0.00527 0.00000 0.00027 0.00028 2.68813 R8 2.72651 0.00490 0.00000 0.00277 0.00274 2.72925 R9 2.30611 0.00008 0.00000 0.00210 0.00210 2.30821 R10 2.57819 0.00540 0.00000 0.00001 0.00001 2.57819 R11 1.89666 0.00265 0.00000 0.00178 0.00178 1.89844 R12 1.89759 0.00355 0.00000 0.00214 0.00214 1.89973 R13 2.73781 0.00660 0.00000 0.00311 0.00311 2.74091 R14 2.59003 0.00662 0.00000 -0.00158 -0.00162 2.58841 R15 2.63622 0.00225 0.00000 -0.00320 -0.00315 2.63307 R16 2.62782 0.00208 0.00000 -0.00552 -0.00542 2.62240 R17 2.59771 -0.00005 0.00000 -0.00355 -0.00353 2.59418 R18 1.91651 0.00210 0.00000 0.00245 0.00245 1.91895 R19 2.45138 -0.00127 0.00000 0.00147 0.00153 2.45291 R20 2.67502 -0.00160 0.00000 -0.01365 -0.01368 2.66135 R21 2.61171 -0.00041 0.00000 -0.00301 -0.00301 2.60869 R22 2.47293 -0.00435 0.00000 -0.00299 -0.00292 2.47001 R23 2.89756 -0.00194 0.00000 0.00100 0.00100 2.89856 R24 2.07863 -0.00018 0.00000 -0.00254 -0.00254 2.07609 R25 2.07738 0.00016 0.00000 -0.00104 -0.00104 2.07634 R26 2.91855 0.00125 0.00000 -0.00451 -0.00448 2.91407 R27 2.07105 0.00003 0.00000 -0.00022 -0.00022 2.07083 R28 2.91772 -0.00179 0.00000 -0.00672 -0.00675 2.91096 R29 2.06948 0.00028 0.00000 0.00023 0.00023 2.06971 R30 2.89286 -0.00055 0.00000 0.00240 0.00242 2.89528 R31 2.07981 -0.00001 0.00000 -0.00123 -0.00123 2.07858 R32 2.07591 0.00035 0.00000 0.00307 0.00307 2.07898 R33 2.60744 0.00144 0.00000 -0.00117 -0.00130 2.60613 R34 2.76827 0.00337 0.00000 0.00214 0.00205 2.77032 R35 2.03933 0.00233 0.00000 0.00152 0.00152 2.04084 A1 1.86580 0.00020 0.00000 -0.00449 -0.00449 1.86131 A2 1.87756 0.00074 0.00000 -0.00439 -0.00439 1.87318 A3 1.89023 0.00045 0.00000 -0.00489 -0.00489 1.88534 A4 1.93167 0.00009 0.00000 -0.00978 -0.00974 1.92194 A5 2.10624 0.00010 0.00000 -0.01214 -0.01288 2.09337 A6 2.04052 -0.00108 0.00000 -0.00597 -0.00671 2.03381 A7 2.08107 -0.00001 0.00000 -0.00412 -0.00494 2.07614 A8 2.23011 0.01648 0.00000 0.01247 0.01230 2.24242 A9 2.20071 -0.01318 0.00000 -0.00067 -0.00095 2.19976 A10 1.83093 -0.00319 0.00000 -0.00295 -0.00344 1.82750 A11 2.00071 0.00031 0.00000 0.00222 0.00155 2.00226 A12 2.12516 -0.00205 0.00000 -0.00727 -0.00833 2.11682 A13 2.08610 0.00184 0.00000 0.03022 0.02969 2.11579 A14 2.13493 -0.00081 0.00000 -0.00116 -0.00118 2.13374 A15 1.83755 0.00010 0.00000 -0.00164 -0.00181 1.83574 A16 1.90232 -0.00001 0.00000 0.00445 0.00438 1.90670 A17 1.92696 -0.00067 0.00000 -0.01393 -0.01395 1.91300 A18 1.92651 0.00099 0.00000 0.00218 0.00208 1.92858 A19 1.89613 -0.00131 0.00000 -0.00730 -0.00731 1.88883 A20 1.92738 0.00088 0.00000 0.01313 0.01308 1.94047 A21 1.88438 0.00009 0.00000 0.00124 0.00126 1.88563 A22 1.87585 0.00943 0.00000 0.03680 0.03678 1.91263 A23 1.82945 -0.00198 0.00000 0.00194 0.00186 1.83131 A24 1.94311 -0.00152 0.00000 0.00674 0.00687 1.94999 A25 1.99340 -0.00150 0.00000 -0.00083 -0.00129 1.99211 A26 1.89847 -0.00431 0.00000 -0.02589 -0.02612 1.87235 A27 1.92288 0.00022 0.00000 -0.01561 -0.01587 1.90701 A28 1.91878 0.00497 0.00000 0.03526 0.03545 1.95423 A29 1.84275 -0.00117 0.00000 0.01075 0.01079 1.85354 A30 1.87138 -0.00031 0.00000 -0.01416 -0.01409 1.85729 A31 1.98227 -0.00277 0.00000 -0.01766 -0.01802 1.96424 A32 1.91119 -0.00147 0.00000 -0.01062 -0.01073 1.90046 A33 1.93335 0.00101 0.00000 -0.00205 -0.00223 1.93112 A34 2.00718 -0.00037 0.00000 -0.01329 -0.01337 1.99381 A35 1.97357 -0.00308 0.00000 -0.00705 -0.00709 1.96647 A36 1.94318 0.00038 0.00000 -0.00319 -0.00308 1.94010 A37 1.76281 0.00110 0.00000 0.00320 0.00324 1.76605 A38 1.87705 0.00008 0.00000 0.01526 0.01520 1.89225 A39 1.88821 0.00219 0.00000 0.00752 0.00736 1.89556 A40 1.94353 0.00002 0.00000 0.00092 0.00095 1.94449 A41 1.87981 -0.00270 0.00000 0.00348 0.00357 1.88338 A42 1.94186 0.00077 0.00000 0.00840 0.00840 1.95025 A43 1.76298 0.00220 0.00000 -0.00750 -0.00758 1.75540 A44 1.96809 -0.00097 0.00000 0.00043 0.00037 1.96846 A45 1.95884 0.00066 0.00000 -0.00722 -0.00728 1.95156 A46 1.99337 0.00049 0.00000 0.00119 0.00106 1.99443 A47 2.09959 -0.00270 0.00000 -0.00374 -0.00386 2.09573 A48 2.18952 0.00223 0.00000 0.00327 0.00333 2.19285 A49 2.25378 0.00449 0.00000 0.00190 0.00210 2.25588 A50 1.87216 -0.00125 0.00000 0.00122 0.00100 1.87316 A51 2.15692 -0.00322 0.00000 -0.00314 -0.00312 2.15380 A52 2.11344 0.00074 0.00000 0.00412 0.00421 2.11765 A53 2.17429 0.00033 0.00000 -0.00447 -0.00438 2.16991 A54 1.99546 -0.00107 0.00000 0.00035 0.00017 1.99563 A55 1.91484 0.00111 0.00000 -0.00019 -0.00032 1.91451 A56 2.28473 -0.00368 0.00000 -0.00226 -0.00202 2.28270 A57 2.08296 0.00259 0.00000 0.00256 0.00246 2.08542 A58 1.96922 0.00325 0.00000 0.00377 0.00350 1.97273 A59 2.11394 -0.00223 0.00000 -0.00176 -0.00191 2.11204 A60 2.19905 -0.00101 0.00000 -0.00054 -0.00068 2.19837 D1 2.98437 -0.00178 0.00000 -0.05299 -0.05299 2.93139 D2 0.90294 0.00024 0.00000 -0.03840 -0.03841 0.86453 D3 -1.17915 -0.00008 0.00000 -0.03248 -0.03248 -1.21163 D4 1.36329 0.00034 0.00000 -0.01194 -0.01203 1.35126 D5 -2.90728 -0.00070 0.00000 -0.02203 -0.02191 -2.92919 D6 -0.77712 0.00021 0.00000 -0.01971 -0.01974 -0.79686 D7 -1.35748 0.00080 0.00000 0.01884 0.01882 -1.33866 D8 3.00787 -0.00036 0.00000 0.02537 0.02538 3.03325 D9 0.85422 0.00014 0.00000 0.02666 0.02666 0.88088 D10 -2.43999 -0.00242 0.00000 -0.02413 -0.02419 -2.46418 D11 -0.31283 -0.00045 0.00000 -0.00538 -0.00525 -0.31809 D12 1.76580 -0.00214 0.00000 -0.01934 -0.01953 1.74627 D13 2.00573 0.00004 0.00000 0.00870 0.00906 2.01479 D14 -0.13889 0.00128 0.00000 0.00342 0.00329 -0.13559 D15 -2.20114 0.00086 0.00000 0.00723 0.00734 -2.19381 D16 -0.19882 -0.00234 0.00000 -0.06871 -0.06852 -0.26735 D17 2.98098 -0.00273 0.00000 -0.08812 -0.08801 2.89297 D18 -2.98654 0.00072 0.00000 0.00049 0.00038 -2.98616 D19 0.19327 0.00033 0.00000 -0.01892 -0.01910 0.17416 D20 0.56810 0.00003 0.00000 -0.00380 -0.00361 0.56448 D21 -1.45344 -0.00282 0.00000 -0.02973 -0.02980 -1.48324 D22 2.67391 0.00125 0.00000 0.01100 0.01073 2.68464 D23 -2.82848 0.00024 0.00000 0.04772 0.04801 -2.78047 D24 1.43317 -0.00261 0.00000 0.02179 0.02182 1.45499 D25 -0.72267 0.00145 0.00000 0.06252 0.06235 -0.66032 D26 -0.18444 -0.00273 0.00000 -0.00196 -0.00176 -0.18619 D27 2.93012 -0.00220 0.00000 -0.00274 -0.00260 2.92751 D28 -3.11352 -0.00102 0.00000 -0.04467 -0.04461 3.12506 D29 0.00104 -0.00048 0.00000 -0.04545 -0.04546 -0.04442 D30 -2.94188 -0.00208 0.00000 0.00280 0.00310 -2.93878 D31 0.24434 -0.00218 0.00000 -0.03097 -0.03077 0.21357 D32 -0.00808 0.00096 0.00000 0.04667 0.04670 0.03862 D33 -3.10505 0.00086 0.00000 0.01291 0.01283 -3.09221 D34 3.06949 -0.00046 0.00000 0.00923 0.00911 3.07860 D35 -0.11261 -0.00018 0.00000 0.02961 0.02967 -0.08294 D36 0.32678 -0.00120 0.00000 -0.06505 -0.06454 0.26223 D37 -2.85532 -0.00091 0.00000 -0.04466 -0.04398 -2.89930 D38 -3.05878 -0.00005 0.00000 -0.04818 -0.04833 -3.10711 D39 0.11381 -0.00072 0.00000 -0.04737 -0.04744 0.06637 D40 -0.30645 -0.00029 0.00000 0.01524 0.01591 -0.29053 D41 2.86614 -0.00096 0.00000 0.01605 0.01681 2.88295 D42 -3.13719 0.00069 0.00000 0.02302 0.02332 -3.11386 D43 0.04719 0.00031 0.00000 0.00137 0.00155 0.04874 D44 -3.12073 -0.00029 0.00000 -0.01538 -0.01547 -3.13620 D45 0.02100 -0.00005 0.00000 -0.01604 -0.01613 0.00487 D46 -0.01050 0.00068 0.00000 -0.00311 -0.00319 -0.01370 D47 -3.11196 0.00014 0.00000 -0.00673 -0.00689 -3.11886 D48 0.01146 -0.00100 0.00000 -0.02718 -0.02720 -0.01574 D49 3.10583 -0.00093 0.00000 0.00852 0.00863 3.11446 D50 0.84473 0.00268 0.00000 0.06664 0.06668 0.91140 D51 2.90487 0.00283 0.00000 0.09314 0.09305 2.99793 D52 -1.20699 0.00100 0.00000 0.06940 0.06951 -1.13748 D53 2.94524 0.00107 0.00000 0.04803 0.04805 2.99330 D54 -1.27780 0.00123 0.00000 0.07453 0.07443 -1.20337 D55 0.89352 -0.00060 0.00000 0.05079 0.05089 0.94441 D56 -1.27440 0.00091 0.00000 0.05277 0.05276 -1.22164 D57 0.78575 0.00106 0.00000 0.07928 0.07914 0.86488 D58 2.95706 -0.00077 0.00000 0.05554 0.05560 3.01266 D59 2.76542 -0.00354 0.00000 -0.00761 -0.00759 2.75784 D60 0.63454 -0.00032 0.00000 0.00579 0.00576 0.64029 D61 -1.34226 -0.00325 0.00000 -0.00919 -0.00926 -1.35152 D62 -1.46939 0.00587 0.00000 0.03803 0.03801 -1.43138 D63 2.68291 0.00909 0.00000 0.05143 0.05135 2.73426 D64 0.70611 0.00617 0.00000 0.03645 0.03634 0.74245 D65 0.67323 -0.00072 0.00000 -0.00865 -0.00861 0.66462 D66 -1.45765 0.00250 0.00000 0.00475 0.00473 -1.45292 D67 2.84873 -0.00042 0.00000 -0.01023 -0.01028 2.83845 D68 -1.46168 0.00107 0.00000 -0.00296 -0.00295 -1.46463 D69 0.53021 -0.00087 0.00000 -0.00249 -0.00241 0.52780 D70 2.62423 0.00078 0.00000 -0.01529 -0.01529 2.60894 D71 2.71792 -0.00267 0.00000 -0.04350 -0.04344 2.67448 D72 -1.57338 -0.00461 0.00000 -0.04303 -0.04291 -1.61629 D73 0.52065 -0.00297 0.00000 -0.05583 -0.05579 0.46486 D74 0.55862 0.00055 0.00000 -0.01467 -0.01467 0.54395 D75 2.55050 -0.00138 0.00000 -0.01420 -0.01413 2.53637 D76 -1.63865 0.00026 0.00000 -0.02700 -0.02702 -1.66567 D77 -0.80706 0.00053 0.00000 0.01685 0.01684 -0.79022 D78 -2.84637 0.00053 0.00000 0.01792 0.01789 -2.82848 D79 1.33620 0.00006 0.00000 0.02518 0.02516 1.36136 D80 1.34713 -0.00080 0.00000 -0.00072 -0.00073 1.34640 D81 -0.69218 -0.00080 0.00000 0.00036 0.00032 -0.69186 D82 -2.79280 -0.00127 0.00000 0.00761 0.00759 -2.78521 D83 -2.96772 0.00054 0.00000 0.02023 0.02026 -2.94746 D84 1.27615 0.00054 0.00000 0.02130 0.02131 1.29746 D85 -0.82446 0.00007 0.00000 0.02856 0.02858 -0.79589 D86 0.00578 -0.00011 0.00000 0.03179 0.03190 0.03768 D87 3.11258 0.00020 0.00000 0.03480 0.03501 -3.13560 D88 3.12220 0.00053 0.00000 0.03115 0.03121 -3.12978 D89 -0.05419 0.00084 0.00000 0.03417 0.03432 -0.01987 D90 -0.06028 0.00034 0.00000 0.00225 0.00226 -0.05802 D91 3.12465 -0.00020 0.00000 -0.00159 -0.00168 3.12297 D92 3.08116 0.00010 0.00000 0.00293 0.00295 3.08411 D93 -0.01708 -0.00044 0.00000 -0.00091 -0.00099 -0.01807 Item Value Threshold Converged? Maximum Force 0.016484 0.002500 NO RMS Force 0.002659 0.001667 NO Maximum Displacement 0.708465 0.010000 NO RMS Displacement 0.096098 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.680089 0.000000 3 O 4.845036 2.708058 0.000000 4 O 2.808588 3.600344 3.055116 0.000000 5 O 7.322221 7.093781 8.791625 6.456278 0.000000 6 N 3.771086 7.137204 7.569872 4.778869 4.601123 7 N 4.578746 3.204745 4.311742 2.347445 4.593316 8 N 3.276204 4.994131 5.624733 2.853950 4.080081 9 N 5.353216 6.727275 7.872429 5.194559 2.294416 10 N 6.495322 4.567169 6.347128 4.574972 3.057402 11 C 1.432793 4.544229 3.753601 2.469022 7.466547 12 C 4.046868 2.474785 2.888032 1.422495 5.994834 13 C 2.419588 3.640229 2.444873 1.444256 7.525080 14 C 4.283552 1.403477 2.386078 2.351908 6.608375 15 C 3.795547 2.444323 1.417753 2.387492 7.881680 16 C 4.068550 6.216064 6.991395 4.214505 3.474322 17 C 4.287679 4.260317 5.340855 2.871206 3.592962 18 C 6.110958 6.248285 7.740233 5.293305 1.221455 19 C 5.595602 4.939267 6.452560 4.198037 2.379199 20 C 5.965522 3.519209 5.141790 3.665634 4.268533 21 H 0.970512 6.379698 5.606655 3.747045 7.694731 22 H 6.099998 0.970861 3.653485 4.035014 6.444456 23 H 4.978385 3.596200 0.969538 3.626609 9.632572 24 H 2.982615 7.115020 7.186190 4.411858 5.475631 25 H 4.672847 8.067870 8.573652 5.761650 4.669577 26 H 2.342951 5.020031 5.146893 2.261986 5.074974 27 H 2.077567 5.049772 3.923814 3.390103 8.499242 28 H 2.088727 4.241109 4.123841 2.830414 6.829510 29 H 4.881435 2.602458 2.744730 2.092463 6.615637 30 H 2.701740 4.411184 2.539936 2.044367 8.409447 31 H 4.039806 2.072219 3.323330 2.728321 6.074197 32 H 4.047838 2.886200 2.091852 3.315126 8.423284 33 H 6.654507 3.340167 4.996046 4.107644 5.185490 6 7 8 9 10 6 N 0.000000 7 N 4.778066 0.000000 8 N 2.311642 2.477944 0.000000 9 N 2.306787 4.081255 2.389533 0.000000 10 N 5.433584 2.252731 3.569561 3.756192 0.000000 11 C 4.572580 4.223031 3.539873 5.747341 6.252751 12 C 5.387003 1.450429 3.148345 5.212737 3.632209 13 C 5.344618 3.518626 3.736801 6.107752 5.739564 14 C 5.928124 2.512186 3.847753 5.836190 4.366063 15 C 6.390402 3.685251 4.560850 6.793288 5.764175 16 C 1.364320 3.652082 1.387714 1.298026 4.077120 17 C 3.544171 1.369728 1.372782 2.726618 2.256265 18 C 3.618672 3.601154 2.859509 1.408325 2.588231 19 C 4.078621 2.214293 2.423020 2.415458 1.380461 20 C 5.717866 1.393360 3.539810 4.487147 1.307073 21 H 3.762714 5.373040 3.793330 5.605332 7.169660 22 H 7.030740 3.040819 4.892343 6.332029 3.946873 23 H 8.057497 5.178861 6.264915 8.575486 7.271695 24 H 1.004611 4.900151 2.483725 3.201026 5.923239 25 H 1.005293 5.630835 3.215590 2.480165 6.014903 26 H 2.518946 2.786454 1.015466 3.283247 4.336646 27 H 5.445342 5.230621 4.614147 6.755826 7.276767 28 H 4.225884 3.976919 3.183306 5.189192 5.786290 29 H 6.340417 2.061248 4.094050 6.056778 3.949500 30 H 6.002980 4.325440 4.548483 6.936064 6.575650 31 H 5.276783 2.639976 3.376550 5.197404 4.256838 32 H 6.740948 4.532397 5.127117 7.269420 6.495054 33 H 6.756900 2.158311 4.530558 5.562638 2.128965 11 12 13 14 15 11 C 0.000000 12 C 3.424428 0.000000 13 C 1.533851 2.350041 0.000000 14 C 3.205599 1.542057 2.363623 0.000000 15 C 2.556801 2.375309 1.540416 1.532117 0.000000 16 C 4.563248 4.508609 5.021172 5.133613 5.872203 17 C 4.229816 2.540151 3.989187 3.386860 4.458450 18 C 6.273021 4.947288 6.346333 5.604143 6.792462 19 C 5.547067 3.625189 5.328037 4.368832 5.631785 20 C 5.571212 2.534383 4.809257 3.361238 4.716032 21 H 1.947157 4.918157 3.241579 5.001328 4.489534 22 H 5.049134 2.770754 4.288249 1.929730 3.260665 23 H 3.906807 3.735652 2.738051 3.230947 1.949500 24 H 3.993223 5.258190 4.838919 5.810517 6.037898 25 H 5.533056 6.339416 6.345205 6.893667 7.390538 26 H 2.781591 2.999111 3.019640 3.725496 4.102344 27 H 1.098619 4.298874 2.147911 3.840411 2.852576 28 H 1.098750 3.423396 2.185815 2.959390 2.745909 29 H 4.276007 1.095837 2.960176 2.166519 2.794135 30 H 2.154053 3.091393 1.095242 3.275973 2.182229 31 H 2.977931 2.158607 2.686695 1.099938 2.152376 32 H 2.644298 3.353476 2.212639 2.193285 1.100146 33 H 6.137338 2.822691 5.169214 3.544256 4.850730 16 17 18 19 20 16 C 0.000000 17 C 2.324575 0.000000 18 C 2.370534 2.457910 0.000000 19 C 2.715747 1.379106 1.465990 0.000000 20 C 4.442828 2.187857 3.578754 2.135202 0.000000 21 H 4.328623 4.937170 6.513897 6.171494 6.740001 22 H 5.996771 4.001975 5.708867 4.432431 3.055050 23 H 7.611806 6.129789 8.547059 7.304227 6.077819 24 H 2.058832 3.834690 4.416732 4.633937 6.005051 25 H 2.024150 4.334427 3.883640 4.639086 6.455667 26 H 2.102494 2.088312 3.855114 3.328646 4.054686 27 H 5.567174 5.305873 7.317996 6.606720 6.549174 28 H 4.108486 3.837760 5.682374 5.036182 5.240026 29 H 5.429930 3.341542 5.650365 4.246881 2.690606 30 H 5.800868 4.847103 7.220070 6.199385 5.585501 31 H 4.518857 3.090244 5.071433 4.020114 3.528994 32 H 6.336610 5.156170 7.350117 6.292233 5.536903 33 H 5.504564 3.215610 4.604468 3.189058 1.079968 21 22 23 24 25 21 H 0.000000 22 H 6.770043 0.000000 23 H 5.670230 4.556321 0.000000 24 H 2.928482 7.145487 7.576517 0.000000 25 H 4.559538 7.905493 9.061657 1.731383 0.000000 26 H 2.966829 5.113740 5.676108 2.265438 3.500562 27 H 2.238463 5.653223 3.828258 4.804805 6.360175 28 H 2.375398 4.583257 4.433313 3.851092 5.168311 29 H 5.799314 2.977925 3.615693 6.192345 7.273581 30 H 3.506298 5.151583 2.515042 5.370676 6.980771 31 H 4.612240 2.224586 4.053927 5.247756 6.210174 32 H 4.545411 3.661515 2.282880 6.380294 7.719614 33 H 7.478698 2.905539 5.950174 6.987034 7.516314 26 27 28 29 30 26 H 0.000000 27 H 3.855288 0.000000 28 H 2.697490 1.778146 0.000000 29 H 3.930596 5.051596 4.413962 0.000000 30 H 3.714709 2.424157 3.074456 3.415829 0.000000 31 H 3.387646 3.658533 2.373431 3.047530 3.746865 32 H 4.682446 2.586095 2.680272 3.850576 2.794818 33 H 4.932746 7.041156 5.882319 2.577921 5.852317 31 32 33 31 H 0.000000 32 H 2.427548 0.000000 33 H 3.959965 5.704261 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.351691 3.103671 -0.256577 2 8 0 -2.385066 -2.306419 1.131398 3 8 0 -4.180648 -0.829696 -0.257398 4 8 0 -1.507477 0.415634 -1.055550 5 8 0 4.577567 -1.135064 0.444816 6 7 0 2.392669 2.903026 0.144172 7 7 0 0.100728 -1.226627 -0.578944 8 7 0 1.143336 0.982453 -0.162837 9 7 0 3.483715 0.877157 0.307697 10 7 0 1.944459 -2.492907 -0.310637 11 6 0 -2.105891 2.191999 0.551466 12 6 0 -1.317574 -0.926364 -0.623728 13 6 0 -2.589928 1.025879 -0.319495 14 6 0 -2.022724 -1.006654 0.745307 15 6 0 -3.235754 -0.101207 0.508436 16 6 0 2.387525 1.539539 0.096775 17 6 0 1.141518 -0.384453 -0.289711 18 6 0 3.537855 -0.528386 0.237714 19 6 0 2.261134 -1.166324 -0.097168 20 6 0 0.670677 -2.497845 -0.603716 21 1 0 -1.230884 3.908824 0.271654 22 1 0 -1.580538 -2.749381 1.446185 23 1 0 -4.987540 -0.296375 -0.324454 24 1 0 1.613866 3.420454 -0.223221 25 1 0 3.293233 3.347268 0.191575 26 1 0 0.377850 1.545407 -0.521008 27 1 0 -2.987485 2.704374 0.960397 28 1 0 -1.499581 1.832870 1.394475 29 1 0 -1.780441 -1.643111 -1.311395 30 1 0 -3.294191 1.409108 -1.065622 31 1 0 -1.374396 -0.534981 1.498340 32 1 0 -3.668089 0.258735 1.453872 33 1 0 0.081326 -3.367026 -0.855746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5567382 0.2664914 0.1926829 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1685.6962427741 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71174404 A.U. after 13 cycles Convg = 0.9907D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006837458 RMS 0.001682104 Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D-01 RLast= 3.47D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00276 0.00514 0.00716 0.01062 0.01338 Eigenvalues --- 0.01355 0.01459 0.01823 0.02200 0.02319 Eigenvalues --- 0.02356 0.02394 0.02448 0.02499 0.02743 Eigenvalues --- 0.02907 0.03086 0.03102 0.03386 0.03510 Eigenvalues --- 0.03847 0.04314 0.04798 0.05217 0.05303 Eigenvalues --- 0.05573 0.05606 0.05832 0.05886 0.06071 Eigenvalues --- 0.06948 0.07378 0.07775 0.08317 0.09984 Eigenvalues --- 0.11372 0.12732 0.13754 0.14888 0.15723 Eigenvalues --- 0.15967 0.15998 0.16003 0.16010 0.16028 Eigenvalues --- 0.16362 0.17695 0.19417 0.20172 0.22165 Eigenvalues --- 0.23637 0.23744 0.24847 0.24909 0.24941 Eigenvalues --- 0.25089 0.25291 0.25430 0.27260 0.27477 Eigenvalues --- 0.28355 0.33917 0.34096 0.34278 0.34360 Eigenvalues --- 0.34490 0.34613 0.35710 0.38829 0.39365 Eigenvalues --- 0.39860 0.40670 0.41369 0.41776 0.44245 Eigenvalues --- 0.45405 0.47655 0.51312 0.51338 0.51435 Eigenvalues --- 0.51595 0.52482 0.55167 0.56177 0.58275 Eigenvalues --- 0.60278 0.60888 0.61017 0.62434 0.63340 Eigenvalues --- 0.69502 0.75206 0.984031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.862 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.63506 0.36494 Cosine: 0.862 > 0.500 Length: 1.160 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03788231 RMS(Int)= 0.00067884 Iteration 2 RMS(Cart)= 0.00099777 RMS(Int)= 0.00007886 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00007886 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70759 -0.00131 -0.00267 -0.00494 -0.00761 2.69998 R2 1.83400 -0.00077 -0.00016 -0.00124 -0.00139 1.83261 R3 2.65219 0.00118 -0.00083 0.00048 -0.00035 2.65184 R4 1.83466 -0.00002 -0.00005 -0.00017 -0.00022 1.83444 R5 2.67917 -0.00089 0.00105 -0.00461 -0.00356 2.67560 R6 1.83216 -0.00017 -0.00001 -0.00041 -0.00041 1.83175 R7 2.68813 -0.00277 -0.00010 -0.00144 -0.00157 2.68656 R8 2.72925 -0.00223 -0.00100 0.00187 0.00090 2.73015 R9 2.30821 -0.00090 -0.00077 -0.00271 -0.00347 2.30474 R10 2.57819 0.00684 -0.00000 0.01042 0.01042 2.58861 R11 1.89844 0.00352 -0.00065 0.00549 0.00485 1.90329 R12 1.89973 0.00275 -0.00078 0.00555 0.00477 1.90450 R13 2.74091 -0.00186 -0.00113 0.00252 0.00138 2.74230 R14 2.58841 0.00075 0.00059 0.00610 0.00662 2.59503 R15 2.63307 0.00232 0.00115 0.00641 0.00754 2.64061 R16 2.62240 0.00275 0.00198 0.00582 0.00778 2.63017 R17 2.59418 0.00189 0.00129 0.00217 0.00346 2.59764 R18 1.91895 0.00046 -0.00089 0.00171 0.00082 1.91977 R19 2.45291 0.00052 -0.00056 -0.00209 -0.00266 2.45025 R20 2.66135 0.00488 0.00499 0.00753 0.01252 2.67387 R21 2.60869 0.00398 0.00110 0.00575 0.00692 2.61561 R22 2.47001 0.00045 0.00106 -0.00398 -0.00286 2.46715 R23 2.89856 -0.00473 -0.00036 -0.01409 -0.01445 2.88410 R24 2.07609 0.00089 0.00093 0.00178 0.00270 2.07879 R25 2.07634 0.00079 0.00038 0.00242 0.00280 2.07914 R26 2.91407 -0.00004 0.00164 0.00116 0.00274 2.91681 R27 2.07083 0.00047 0.00008 0.00129 0.00136 2.07220 R28 2.91096 0.00383 0.00246 0.01101 0.01352 2.92449 R29 2.06971 0.00033 -0.00008 0.00122 0.00114 2.07084 R30 2.89528 0.00098 -0.00088 0.00255 0.00167 2.89695 R31 2.07858 0.00029 0.00045 0.00074 0.00119 2.07977 R32 2.07898 -0.00080 -0.00112 -0.00100 -0.00212 2.07685 R33 2.60613 -0.00114 0.00048 -0.00254 -0.00206 2.60407 R34 2.77032 0.00383 -0.00075 0.00883 0.00810 2.77843 R35 2.04084 0.00182 -0.00055 0.00501 0.00446 2.04530 A1 1.86131 0.00238 0.00164 0.01126 0.01290 1.87421 A2 1.87318 0.00155 0.00160 0.00852 0.01012 1.88330 A3 1.88534 0.00111 0.00179 0.00650 0.00829 1.89362 A4 1.92194 -0.00003 0.00355 -0.00188 0.00157 1.92351 A5 2.09337 0.00217 0.00470 0.00599 0.01087 2.10424 A6 2.03381 -0.00190 0.00245 -0.01648 -0.01385 2.01997 A7 2.07614 -0.00100 0.00180 -0.00925 -0.00725 2.06889 A8 2.24242 -0.00539 -0.00449 0.00966 0.00527 2.24769 A9 2.19976 0.00432 0.00035 -0.00839 -0.00784 2.19192 A10 1.82750 0.00098 0.00125 -0.00280 -0.00182 1.82568 A11 2.00226 0.00002 -0.00057 -0.00105 -0.00147 2.00079 A12 2.11682 0.00183 0.00304 0.00544 0.00870 2.12552 A13 2.11579 -0.00175 -0.01084 -0.00470 -0.01541 2.10038 A14 2.13374 0.00093 0.00043 0.00172 0.00214 2.13589 A15 1.83574 0.00101 0.00066 0.00161 0.00214 1.83788 A16 1.90670 -0.00368 -0.00160 -0.01037 -0.01199 1.89471 A17 1.91300 0.00399 0.00509 0.02244 0.02754 1.94055 A18 1.92858 0.00057 -0.00076 0.00061 -0.00029 1.92830 A19 1.88883 -0.00049 0.00267 -0.00677 -0.00406 1.88476 A20 1.94047 -0.00029 -0.00478 -0.00541 -0.01025 1.93021 A21 1.88563 0.00004 -0.00046 0.00003 -0.00054 1.88509 A22 1.91263 -0.00492 -0.01342 0.00834 -0.00502 1.90761 A23 1.83131 0.00209 -0.00068 0.00186 0.00116 1.83247 A24 1.94999 0.00018 -0.00251 -0.00863 -0.01119 1.93880 A25 1.99211 0.00079 0.00047 0.00500 0.00562 1.99772 A26 1.87235 0.00265 0.00953 0.00129 0.01087 1.88322 A27 1.90701 -0.00087 0.00579 -0.00831 -0.00246 1.90455 A28 1.95423 -0.00404 -0.01294 -0.01429 -0.02725 1.92698 A29 1.85354 0.00015 -0.00394 -0.00190 -0.00594 1.84759 A30 1.85729 0.00090 0.00514 0.00752 0.01267 1.86996 A31 1.96424 0.00261 0.00658 0.00034 0.00684 1.97109 A32 1.90046 0.00047 0.00391 0.00277 0.00670 1.90717 A33 1.93112 -0.00023 0.00081 0.00592 0.00674 1.93786 A34 1.99381 0.00128 0.00488 0.00469 0.00962 2.00343 A35 1.96647 0.00123 0.00259 0.00070 0.00336 1.96983 A36 1.94010 0.00016 0.00112 0.00727 0.00838 1.94849 A37 1.76605 -0.00110 -0.00118 -0.00663 -0.00788 1.75817 A38 1.89225 -0.00084 -0.00555 -0.00480 -0.01041 1.88184 A39 1.89556 -0.00097 -0.00268 -0.00296 -0.00570 1.88987 A40 1.94449 0.00089 -0.00035 0.00819 0.00784 1.95232 A41 1.88338 0.00068 -0.00130 -0.00493 -0.00624 1.87714 A42 1.95025 -0.00041 -0.00306 -0.00024 -0.00330 1.94695 A43 1.75540 -0.00088 0.00276 0.00112 0.00390 1.75931 A44 1.96846 0.00026 -0.00013 -0.00352 -0.00362 1.96483 A45 1.95156 -0.00054 0.00266 -0.00058 0.00207 1.95363 A46 1.99443 0.00064 -0.00039 0.00198 0.00156 1.99599 A47 2.09573 0.00045 0.00141 -0.00300 -0.00162 2.09411 A48 2.19285 -0.00110 -0.00122 0.00077 -0.00053 2.19232 A49 2.25588 -0.00240 -0.00077 -0.00202 -0.00283 2.25304 A50 1.87316 0.00068 -0.00037 0.00271 0.00186 1.87502 A51 2.15380 0.00174 0.00114 0.00017 0.00130 2.15510 A52 2.11765 0.00037 -0.00154 0.00138 -0.00019 2.11746 A53 2.16991 0.00069 0.00160 0.00422 0.00578 2.17569 A54 1.99563 -0.00105 -0.00006 -0.00559 -0.00564 1.98999 A55 1.91451 -0.00086 0.00012 -0.00074 -0.00092 1.91359 A56 2.28270 0.00143 0.00074 -0.00172 -0.00105 2.28165 A57 2.08542 -0.00054 -0.00090 0.00340 0.00250 2.08793 A58 1.97273 -0.00172 -0.00128 0.00123 -0.00023 1.97250 A59 2.11204 0.00018 0.00070 -0.00716 -0.00639 2.10564 A60 2.19837 0.00153 0.00025 0.00582 0.00614 2.20450 D1 2.93139 0.00081 0.01934 0.00714 0.02644 2.95783 D2 0.86453 0.00124 0.01402 0.00828 0.02240 0.88693 D3 -1.21163 -0.00164 0.01185 -0.00614 0.00565 -1.20598 D4 1.35126 -0.00014 0.00439 0.00435 0.00878 1.36004 D5 -2.92919 0.00015 0.00800 -0.00054 0.00743 -2.92176 D6 -0.79686 -0.00011 0.00720 0.00147 0.00866 -0.78820 D7 -1.33866 -0.00012 -0.00687 0.01128 0.00440 -1.33426 D8 3.03325 0.00012 -0.00926 0.00863 -0.00063 3.03263 D9 0.88088 0.00061 -0.00973 0.01291 0.00317 0.88405 D10 -2.46418 0.00062 0.00883 -0.03683 -0.02799 -2.49216 D11 -0.31809 0.00012 0.00192 -0.02518 -0.02335 -0.34143 D12 1.74627 0.00041 0.00713 -0.03846 -0.03132 1.71495 D13 2.01479 0.00052 -0.00331 0.01176 0.00851 2.02330 D14 -0.13559 -0.00035 -0.00120 0.02136 0.02012 -0.11548 D15 -2.19381 -0.00060 -0.00268 0.01183 0.00912 -2.18469 D16 -0.26735 -0.00145 0.02501 -0.03867 -0.01371 -0.28105 D17 2.89297 -0.00082 0.03212 -0.02488 0.00721 2.90018 D18 -2.98616 0.00066 -0.00014 0.01325 0.01315 -2.97301 D19 0.17416 0.00128 0.00697 0.02705 0.03406 0.20823 D20 0.56448 0.00058 0.00132 -0.00259 -0.00133 0.56316 D21 -1.48324 0.00082 0.01087 -0.01384 -0.00287 -1.48610 D22 2.68464 -0.00046 -0.00391 -0.00740 -0.01123 2.67340 D23 -2.78047 0.00007 -0.01752 -0.01433 -0.03199 -2.81246 D24 1.45499 0.00031 -0.00796 -0.02558 -0.03353 1.42146 D25 -0.66032 -0.00097 -0.02275 -0.01914 -0.04190 -0.70222 D26 -0.18619 0.00104 0.00064 -0.00598 -0.00543 -0.19163 D27 2.92751 0.00191 0.00095 0.02881 0.02961 2.95713 D28 3.12506 0.00097 0.01628 0.00470 0.02104 -3.13708 D29 -0.04442 0.00183 0.01659 0.03949 0.05609 0.01167 D30 -2.93878 -0.00073 -0.00113 -0.01826 -0.01957 -2.95836 D31 0.21357 0.00030 0.01123 -0.00819 0.00284 0.21641 D32 0.03862 -0.00189 -0.01704 -0.02630 -0.04329 -0.00467 D33 -3.09221 -0.00087 -0.00468 -0.01623 -0.02088 -3.11309 D34 3.07860 0.00053 -0.00332 0.00419 0.00087 3.07947 D35 -0.08294 -0.00012 -0.01083 -0.01055 -0.02143 -0.10436 D36 0.26223 0.00060 0.02355 0.00619 0.02969 0.29192 D37 -2.89930 -0.00005 0.01605 -0.00855 0.00739 -2.89191 D38 -3.10711 0.00105 0.01764 0.03568 0.05327 -3.05383 D39 0.06637 0.00009 0.01731 -0.00413 0.01319 0.07957 D40 -0.29053 0.00170 -0.00581 0.03575 0.02980 -0.26074 D41 2.88295 0.00075 -0.00613 -0.00406 -0.01028 2.87266 D42 -3.11386 -0.00057 -0.00851 -0.00580 -0.01435 -3.12822 D43 0.04874 0.00011 -0.00056 0.00967 0.00906 0.05780 D44 -3.13620 0.00013 0.00564 -0.00476 0.00091 -3.13528 D45 0.00487 0.00002 0.00589 0.00510 0.01100 0.01587 D46 -0.01370 0.00022 0.00117 0.02429 0.02549 0.01180 D47 -3.11886 -0.00060 0.00252 -0.00694 -0.00433 -3.12318 D48 -0.01574 0.00105 0.00993 0.00149 0.01145 -0.00429 D49 3.11446 -0.00004 -0.00315 -0.00927 -0.01258 3.10189 D50 0.91140 -0.00208 -0.02433 -0.02482 -0.04915 0.86225 D51 2.99793 -0.00291 -0.03396 -0.03712 -0.07101 2.92691 D52 -1.13748 -0.00109 -0.02537 -0.02734 -0.05268 -1.19016 D53 2.99330 0.00032 -0.01754 -0.00769 -0.02527 2.96802 D54 -1.20337 -0.00050 -0.02716 -0.01999 -0.04714 -1.25050 D55 0.94441 0.00131 -0.01857 -0.01021 -0.02880 0.91561 D56 -1.22164 -0.00011 -0.01925 -0.01501 -0.03431 -1.25595 D57 0.86488 -0.00094 -0.02888 -0.02732 -0.05618 0.80871 D58 3.01266 0.00088 -0.02029 -0.01753 -0.03784 2.97482 D59 2.75784 0.00146 0.00277 0.01746 0.02020 2.77803 D60 0.64029 0.00004 -0.00210 0.01853 0.01641 0.65671 D61 -1.35152 0.00193 0.00338 0.02659 0.02993 -1.32159 D62 -1.43138 -0.00275 -0.01387 0.03182 0.01797 -1.41341 D63 2.73426 -0.00417 -0.01874 0.03289 0.01418 2.74845 D64 0.74245 -0.00229 -0.01326 0.04095 0.02770 0.77015 D65 0.66462 0.00053 0.00314 0.03079 0.03392 0.69854 D66 -1.45292 -0.00089 -0.00173 0.03187 0.03014 -1.42278 D67 2.83845 0.00100 0.00375 0.03993 0.04366 2.88211 D68 -1.46463 -0.00059 0.00108 -0.00639 -0.00532 -1.46994 D69 0.52780 0.00007 0.00088 -0.00832 -0.00741 0.52038 D70 2.60894 -0.00096 0.00558 -0.00992 -0.00433 2.60461 D71 2.67448 0.00273 0.01585 0.01248 0.02834 2.70282 D72 -1.61629 0.00339 0.01566 0.01055 0.02624 -1.59004 D73 0.46486 0.00235 0.02036 0.00895 0.02932 0.49418 D74 0.54395 0.00045 0.00535 0.00436 0.00969 0.55364 D75 2.53637 0.00111 0.00516 0.00243 0.00759 2.54397 D76 -1.66567 0.00007 0.00986 0.00083 0.01068 -1.65499 D77 -0.79022 0.00047 -0.00615 0.00168 -0.00446 -0.79468 D78 -2.82848 -0.00037 -0.00653 -0.00612 -0.01264 -2.84111 D79 1.36136 0.00006 -0.00918 -0.00240 -0.01157 1.34979 D80 1.34640 0.00193 0.00027 0.00351 0.00379 1.35019 D81 -0.69186 0.00109 -0.00012 -0.00429 -0.00438 -0.69624 D82 -2.78521 0.00153 -0.00277 -0.00056 -0.00331 -2.78852 D83 -2.94746 0.00013 -0.00739 -0.00596 -0.01335 -2.96082 D84 1.29746 -0.00071 -0.00778 -0.01376 -0.02152 1.27594 D85 -0.79589 -0.00027 -0.01043 -0.01004 -0.02046 -0.81634 D86 0.03768 -0.00138 -0.01164 -0.04093 -0.05261 -0.01493 D87 -3.13560 -0.00061 -0.01277 -0.01387 -0.02669 3.12090 D88 -3.12978 -0.00066 -0.01139 -0.00871 -0.02008 3.13332 D89 -0.01987 0.00011 -0.01252 0.01835 0.00584 -0.01403 D90 -0.05802 0.00062 -0.00083 0.02566 0.02484 -0.03318 D91 3.12297 -0.00027 0.00061 -0.00804 -0.00740 3.11557 D92 3.08411 0.00073 -0.00108 0.01547 0.01436 3.09848 D93 -0.01807 -0.00016 0.00036 -0.01823 -0.01788 -0.03595 Item Value Threshold Converged? Maximum Force 0.006837 0.002500 NO RMS Force 0.001682 0.001667 NO Maximum Displacement 0.189590 0.010000 NO RMS Displacement 0.037892 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.630299 0.000000 3 O 4.846261 2.706442 0.000000 4 O 2.730387 3.609363 3.064172 0.000000 5 O 7.252332 7.137548 8.811765 6.457405 0.000000 6 N 3.735874 7.174577 7.611899 4.784047 4.607931 7 N 4.487108 3.210647 4.300566 2.343209 4.602748 8 N 3.193286 5.005270 5.642641 2.856256 4.084778 9 N 5.289471 6.768887 7.900963 5.192488 2.298636 10 N 6.406342 4.565353 6.329611 4.573311 3.067489 11 C 1.428768 4.538335 3.764650 2.440139 7.502463 12 C 3.969237 2.483522 2.877059 1.421665 6.009994 13 C 2.399739 3.653281 2.455885 1.444735 7.563819 14 C 4.231464 1.403292 2.379897 2.353485 6.657372 15 C 3.783551 2.447644 1.415869 2.388353 7.929831 16 C 4.006988 6.250594 7.022579 4.214595 3.477354 17 C 4.199190 4.267806 5.345116 2.872644 3.597006 18 C 6.041389 6.286128 7.760708 5.295612 1.219617 19 C 5.510358 4.961499 6.456673 4.195371 2.385091 20 C 5.876805 3.499868 5.113953 3.667870 4.277293 21 H 0.969775 6.339249 5.628420 3.670686 7.597696 22 H 6.041324 0.970746 3.653218 4.049800 6.500050 23 H 5.012109 3.595212 0.969318 3.638219 9.660366 24 H 2.957557 7.152239 7.232605 4.426435 5.491047 25 H 4.650768 8.110271 8.615535 5.759902 4.665684 26 H 2.251452 5.006666 5.146404 2.246422 5.079101 27 H 2.094628 5.070923 3.956165 3.366682 8.548555 28 H 2.086161 4.201866 4.100205 2.805745 6.909193 29 H 4.798219 2.623052 2.708833 2.084521 6.629693 30 H 2.711382 4.432318 2.564669 2.054587 8.434729 31 H 3.960502 2.078356 3.317217 2.707018 6.146022 32 H 4.055674 2.885698 2.087047 3.312830 8.496976 33 H 6.564208 3.296013 4.944833 4.107108 5.199281 6 7 8 9 10 6 N 0.000000 7 N 4.788608 0.000000 8 N 2.320895 2.481092 0.000000 9 N 2.309315 4.087558 2.391658 0.000000 10 N 5.446842 2.254692 3.573650 3.765339 0.000000 11 C 4.619441 4.209326 3.549973 5.787253 6.249275 12 C 5.404020 1.451161 3.156615 5.225827 3.633243 13 C 5.389375 3.526110 3.765691 6.147779 5.751827 14 C 5.972303 2.518582 3.866444 5.884421 4.372147 15 C 6.444896 3.686940 4.587217 6.844710 5.767819 16 C 1.369835 3.657783 1.391828 1.296617 4.084464 17 C 3.554035 1.373231 1.374614 2.729480 2.257631 18 C 3.629430 3.609654 2.866227 1.414951 2.594836 19 C 4.087661 2.217745 2.424515 2.420194 1.384121 20 C 5.732175 1.397348 3.545716 4.495663 1.305562 21 H 3.675836 5.273433 3.678749 5.507162 7.064443 22 H 7.069574 3.061025 4.906240 6.381081 3.958337 23 H 8.113671 5.170486 6.292889 8.614652 7.257282 24 H 1.007175 4.921294 2.505853 3.210246 5.948670 25 H 1.007817 5.633331 3.220735 2.473771 6.019183 26 H 2.539443 2.771601 1.015899 3.288420 4.331515 27 H 5.486047 5.228949 4.624678 6.801969 7.286638 28 H 4.329905 3.971659 3.226573 5.283215 5.797265 29 H 6.348897 2.070394 4.101543 6.063920 3.961819 30 H 6.037276 4.332302 4.574278 6.962140 6.585072 31 H 5.318152 2.648059 3.385358 5.259717 4.277742 32 H 6.814855 4.539994 5.161883 7.345513 6.508705 33 H 6.772074 2.160041 4.536770 5.573814 2.132923 11 12 13 14 15 11 C 0.000000 12 C 3.403809 0.000000 13 C 1.526202 2.351048 0.000000 14 C 3.198049 1.543509 2.373655 0.000000 15 C 2.562241 2.369399 1.547573 1.533001 0.000000 16 C 4.601088 4.521459 5.061347 5.175744 5.920686 17 C 4.230883 2.547173 4.010993 3.401549 4.475396 18 C 6.307104 4.961909 6.385118 5.649328 6.838106 19 C 5.559582 3.632515 5.352706 4.397351 5.657877 20 C 5.554886 2.533489 4.813487 3.349678 4.703851 21 H 1.951872 4.842790 3.231347 4.958188 4.495650 22 H 5.043244 2.791511 4.305874 1.936282 3.267001 23 H 3.934480 3.725846 2.752699 3.229533 1.953219 24 H 4.033911 5.282770 4.883462 5.852925 6.089702 25 H 5.591313 6.350634 6.390816 6.942693 7.450595 26 H 2.769909 2.984888 3.026957 3.715993 4.103056 27 H 1.100050 4.291514 2.139255 3.855257 2.878017 28 H 1.100232 3.397878 2.172793 2.926212 2.719671 29 H 4.242506 1.096559 2.940041 2.166516 2.769537 30 H 2.152724 3.096498 1.095844 3.290115 2.193875 31 H 2.950826 2.152547 2.679720 1.100568 2.149376 32 H 2.658829 3.349326 2.215579 2.194688 1.099022 33 H 6.107698 2.813714 5.159328 3.511483 4.816072 16 17 18 19 20 16 C 0.000000 17 C 2.328492 0.000000 18 C 2.376590 2.462511 0.000000 19 C 2.719115 1.378014 1.470279 0.000000 20 C 4.451167 2.192251 3.585839 2.138718 0.000000 21 H 4.228043 4.828343 6.416559 6.065262 6.640258 22 H 6.035565 4.016636 5.756601 4.466878 3.048646 23 H 7.654625 6.140760 8.575835 7.314066 6.051937 24 H 2.072190 3.857420 4.436943 4.653972 6.032318 25 H 2.022636 4.336919 3.884010 4.638786 6.461193 26 H 2.111570 2.081474 3.860974 3.323320 4.048120 27 H 5.605715 5.314761 7.362758 6.630808 6.545633 28 H 4.199894 3.860108 5.759317 5.078284 5.225413 29 H 5.435963 3.352935 5.663003 4.256922 2.708678 30 H 5.829602 4.866451 7.246924 6.216081 5.592398 31 H 4.565355 3.103806 5.135063 4.063543 3.526085 32 H 6.405032 5.181184 7.418189 6.334170 5.528083 33 H 5.514202 3.221023 4.615089 3.195962 1.082328 21 22 23 24 25 21 H 0.000000 22 H 6.714585 0.000000 23 H 5.730407 4.556452 0.000000 24 H 2.836568 7.183775 7.636107 0.000000 25 H 4.494419 7.950289 9.119115 1.732046 0.000000 26 H 2.849628 5.103532 5.687045 2.301210 3.518035 27 H 2.277449 5.672848 3.876826 4.829393 6.416173 28 H 2.379699 4.547822 4.424997 3.943626 5.290497 29 H 5.720327 3.018960 3.573964 6.208424 7.272300 30 H 3.523036 5.176204 2.541440 5.407454 7.011950 31 H 4.537897 2.238110 4.053908 5.277826 6.264163 32 H 4.577818 3.663300 2.285376 6.444173 7.806966 33 H 7.381042 2.876381 5.898389 7.014584 7.523037 26 27 28 29 30 26 H 0.000000 27 H 3.839754 0.000000 28 H 2.715169 1.780154 0.000000 29 H 3.914755 5.028175 4.378180 0.000000 30 H 3.725250 2.410019 3.067103 3.396147 0.000000 31 H 3.359468 3.656754 2.324309 3.047163 3.742790 32 H 4.688016 2.626518 2.657223 3.828587 2.798811 33 H 4.924412 7.023965 5.846052 2.593398 5.848118 31 32 33 31 H 0.000000 32 H 2.431159 0.000000 33 H 3.939363 5.668751 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.267358 3.054316 -0.236424 2 8 0 -2.428102 -2.283625 1.127144 3 8 0 -4.190704 -0.810365 -0.303788 4 8 0 -1.496266 0.453025 -1.033857 5 8 0 4.585584 -1.181554 0.393494 6 7 0 2.444545 2.891702 0.153564 7 7 0 0.083238 -1.212291 -0.562137 8 7 0 1.157242 0.979650 -0.117473 9 7 0 3.512397 0.847858 0.277375 10 7 0 1.906305 -2.510428 -0.288455 11 6 0 -2.106560 2.206329 0.549728 12 6 0 -1.332008 -0.896125 -0.616789 13 6 0 -2.601530 1.061851 -0.330310 14 6 0 -2.059803 -0.985628 0.741417 15 6 0 -3.266507 -0.077226 0.479190 16 6 0 2.420765 1.523331 0.094914 17 6 0 1.137468 -0.388024 -0.254006 18 6 0 3.548944 -0.565120 0.212234 19 6 0 2.251923 -1.183591 -0.099134 20 6 0 0.629739 -2.498339 -0.561813 21 1 0 -1.099982 3.856974 0.281444 22 1 0 -1.635526 -2.730707 1.465210 23 1 0 -5.000832 -0.285948 -0.394663 24 1 0 1.665482 3.432475 -0.185596 25 1 0 3.359689 3.313845 0.154366 26 1 0 0.384298 1.541124 -0.462952 27 1 0 -2.985484 2.752438 0.923048 28 1 0 -1.554571 1.816147 1.417816 29 1 0 -1.804867 -1.588008 -1.323997 30 1 0 -3.287286 1.458356 -1.087539 31 1 0 -1.422248 -0.503018 1.497634 32 1 0 -3.722462 0.279571 1.413347 33 1 0 0.017886 -3.357823 -0.803384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5624115 0.2649312 0.1919993 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1685.4552092527 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71282708 A.U. after 13 cycles Convg = 0.3258D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005038139 RMS 0.000856358 Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 2.55D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00286 0.00474 0.00591 0.00973 0.01332 Eigenvalues --- 0.01357 0.01477 0.01652 0.01983 0.02334 Eigenvalues --- 0.02347 0.02386 0.02403 0.02588 0.02739 Eigenvalues --- 0.02894 0.02962 0.03216 0.03393 0.03441 Eigenvalues --- 0.03816 0.04288 0.04790 0.05308 0.05420 Eigenvalues --- 0.05578 0.05664 0.05885 0.05952 0.06127 Eigenvalues --- 0.07051 0.07411 0.07810 0.08381 0.09949 Eigenvalues --- 0.11513 0.12661 0.13926 0.14728 0.15645 Eigenvalues --- 0.15963 0.15993 0.15999 0.16008 0.16115 Eigenvalues --- 0.16358 0.17514 0.19338 0.20129 0.22315 Eigenvalues --- 0.23386 0.23706 0.24886 0.24896 0.25027 Eigenvalues --- 0.25141 0.25291 0.25455 0.27279 0.27707 Eigenvalues --- 0.29204 0.33916 0.34095 0.34292 0.34362 Eigenvalues --- 0.34499 0.34616 0.35700 0.38594 0.39373 Eigenvalues --- 0.39918 0.40489 0.41471 0.41776 0.44250 Eigenvalues --- 0.45503 0.47012 0.51314 0.51342 0.51416 Eigenvalues --- 0.51527 0.52560 0.55227 0.55886 0.58548 Eigenvalues --- 0.60324 0.60797 0.61122 0.62531 0.67170 Eigenvalues --- 0.69627 0.71987 0.981731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.317 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.82118 0.04574 0.13308 Cosine: 0.967 > 0.840 Length: 1.019 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04292118 RMS(Int)= 0.00197787 Iteration 2 RMS(Cart)= 0.00182879 RMS(Int)= 0.00090725 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00090723 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00090723 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69998 -0.00036 0.00039 0.00280 0.00319 2.70317 R2 1.83261 0.00001 0.00019 -0.00051 -0.00032 1.83229 R3 2.65184 -0.00064 -0.00024 0.00193 0.00169 2.65353 R4 1.83444 -0.00014 0.00002 -0.00019 -0.00017 1.83427 R5 2.67560 -0.00021 0.00102 -0.00582 -0.00480 2.67080 R6 1.83175 -0.00003 0.00007 -0.00015 -0.00008 1.83166 R7 2.68656 -0.00200 0.00024 -0.00376 -0.00357 2.68299 R8 2.73015 -0.00094 -0.00053 0.00047 -0.00012 2.73003 R9 2.30474 0.00004 0.00034 -0.00027 0.00007 2.30481 R10 2.58861 0.00221 -0.00186 0.01254 0.01067 2.59929 R11 1.90329 0.00093 -0.00110 0.00667 0.00557 1.90885 R12 1.90450 0.00076 -0.00114 0.00641 0.00527 1.90977 R13 2.74230 -0.00283 -0.00066 0.00133 0.00067 2.74297 R14 2.59503 -0.00210 -0.00097 0.00129 0.00035 2.59538 R15 2.64061 0.00027 -0.00093 0.00277 0.00185 2.64245 R16 2.63017 -0.00063 -0.00067 -0.00202 -0.00257 2.62760 R17 2.59764 0.00023 -0.00015 -0.00146 -0.00152 2.59613 R18 1.91977 0.00112 -0.00047 0.00340 0.00293 1.92270 R19 2.45025 0.00045 0.00027 0.00011 0.00040 2.45065 R20 2.67387 0.00100 -0.00042 -0.00302 -0.00354 2.67033 R21 2.61561 0.00104 -0.00084 0.00363 0.00277 2.61838 R22 2.46715 0.00040 0.00090 -0.00344 -0.00257 2.46459 R23 2.88410 0.00116 0.00245 -0.00440 -0.00195 2.88216 R24 2.07879 0.00013 -0.00015 -0.00056 -0.00070 2.07809 R25 2.07914 -0.00008 -0.00036 -0.00020 -0.00056 2.07857 R26 2.91681 -0.00054 0.00011 -0.00020 -0.00007 2.91674 R27 2.07220 0.00004 -0.00022 0.00065 0.00043 2.07263 R28 2.92449 0.00032 -0.00152 0.00081 -0.00070 2.92379 R29 2.07084 -0.00008 -0.00023 0.00014 -0.00009 2.07075 R30 2.89695 0.00034 -0.00062 0.00452 0.00397 2.90093 R31 2.07977 -0.00001 -0.00005 -0.00067 -0.00072 2.07905 R32 2.07685 0.00012 -0.00003 0.00073 0.00071 2.07756 R33 2.60407 -0.00060 0.00054 -0.00236 -0.00181 2.60225 R34 2.77843 0.00046 -0.00172 0.00860 0.00676 2.78519 R35 2.04530 0.00014 -0.00100 0.00434 0.00334 2.04864 A1 1.87421 0.00014 -0.00171 0.00623 0.00453 1.87873 A2 1.88330 -0.00051 -0.00123 0.00220 0.00097 1.88427 A3 1.89362 0.00006 -0.00083 0.00353 0.00269 1.89632 A4 1.92351 -0.00031 0.00101 -0.00087 -0.00075 1.92276 A5 2.10424 -0.00022 -0.00023 -0.02455 -0.03076 2.07348 A6 2.01997 -0.00046 0.00337 -0.03684 -0.03961 1.98036 A7 2.06889 -0.00036 0.00195 -0.03029 -0.03598 2.03291 A8 2.24769 -0.00504 -0.00258 0.00468 0.00198 2.24967 A9 2.19192 0.00393 0.00153 0.00130 0.00271 2.19463 A10 1.82568 0.00111 0.00078 -0.00135 -0.00056 1.82511 A11 2.00079 -0.00061 0.00006 0.00175 0.00118 2.00197 A12 2.12552 0.00069 -0.00045 0.00355 0.00186 2.12738 A13 2.10038 0.00015 -0.00120 0.02218 0.01996 2.12034 A14 2.13589 0.00040 -0.00023 0.00199 0.00179 2.13768 A15 1.83788 -0.00023 -0.00014 0.00042 0.00029 1.83817 A16 1.89471 0.00005 0.00156 -0.00627 -0.00471 1.89000 A17 1.94055 -0.00020 -0.00307 0.00627 0.00321 1.94376 A18 1.92830 -0.00021 -0.00023 -0.00440 -0.00460 1.92370 A19 1.88476 0.00068 0.00170 -0.00209 -0.00039 1.88437 A20 1.93021 -0.00010 0.00009 0.00603 0.00612 1.93634 A21 1.88509 -0.00020 -0.00007 0.00069 0.00063 1.88572 A22 1.90761 -0.00327 -0.00400 0.00577 0.00195 1.90957 A23 1.83247 0.00077 -0.00045 0.01199 0.01121 1.84368 A24 1.93880 0.00088 0.00109 0.00007 0.00123 1.94003 A25 1.99772 0.00071 -0.00083 -0.00132 -0.00201 1.99572 A26 1.88322 0.00113 0.00153 -0.00560 -0.00416 1.87906 A27 1.90455 -0.00023 0.00255 -0.01051 -0.00793 1.89662 A28 1.92698 -0.00101 0.00016 0.00707 0.00736 1.93434 A29 1.84759 0.00047 -0.00037 -0.00066 -0.00136 1.84623 A30 1.86996 -0.00015 -0.00039 -0.00655 -0.00685 1.86311 A31 1.97109 0.00045 0.00117 -0.00728 -0.00596 1.96513 A32 1.90717 0.00046 0.00023 -0.00500 -0.00483 1.90234 A33 1.93786 -0.00028 -0.00091 0.01272 0.01188 1.94973 A34 2.00343 -0.00003 0.00006 -0.00731 -0.00711 1.99632 A35 1.96983 0.00083 0.00034 -0.00237 -0.00190 1.96793 A36 1.94849 -0.00010 -0.00109 -0.00110 -0.00223 1.94626 A37 1.75817 -0.00036 0.00098 0.00143 0.00212 1.76029 A38 1.88184 0.00017 -0.00016 0.00930 0.00916 1.89099 A39 1.88987 -0.00059 0.00004 0.00103 0.00107 1.89094 A40 1.95232 0.00016 -0.00153 0.00738 0.00589 1.95821 A41 1.87714 0.00080 0.00064 -0.00116 -0.00043 1.87670 A42 1.94695 -0.00015 -0.00053 0.00371 0.00313 1.95008 A43 1.75931 -0.00088 0.00031 -0.00399 -0.00396 1.75534 A44 1.96483 0.00015 0.00060 -0.00397 -0.00328 1.96156 A45 1.95363 -0.00010 0.00060 -0.00266 -0.00198 1.95165 A46 1.99599 -0.00009 -0.00042 0.00307 0.00253 1.99852 A47 2.09411 0.00027 0.00080 -0.00399 -0.00330 2.09081 A48 2.19232 -0.00018 -0.00035 0.00062 0.00051 2.19283 A49 2.25304 -0.00162 0.00023 -0.00117 -0.00106 2.25198 A50 1.87502 0.00007 -0.00047 0.00119 0.00074 1.87576 A51 2.15510 0.00156 0.00018 -0.00013 0.00020 2.15530 A52 2.11746 0.00018 -0.00053 0.00374 0.00327 2.12073 A53 2.17569 0.00008 -0.00045 -0.00028 -0.00067 2.17502 A54 1.98999 -0.00025 0.00099 -0.00353 -0.00267 1.98732 A55 1.91359 -0.00001 0.00021 -0.00077 -0.00053 1.91306 A56 2.28165 0.00090 0.00046 -0.00017 0.00025 2.28190 A57 2.08793 -0.00090 -0.00078 0.00109 0.00022 2.08815 A58 1.97250 -0.00093 -0.00042 0.00053 0.00013 1.97263 A59 2.10564 0.00040 0.00140 -0.00478 -0.00341 2.10223 A60 2.20450 0.00054 -0.00101 0.00454 0.00351 2.20802 D1 2.95783 0.00028 0.00232 -0.05118 -0.04886 2.90896 D2 0.88693 -0.00047 0.00111 -0.04843 -0.04734 0.83959 D3 -1.20598 0.00005 0.00331 -0.05050 -0.04717 -1.25315 D4 1.36004 -0.00004 0.00003 -0.00532 -0.00521 1.35483 D5 -2.92176 0.00006 0.00159 -0.01008 -0.00858 -2.93034 D6 -0.78820 -0.00017 0.00108 -0.01130 -0.01023 -0.79843 D7 -1.33426 -0.00005 -0.00329 0.04355 0.04012 -1.29415 D8 3.03263 0.00049 -0.00327 0.04533 0.04220 3.07483 D9 0.88405 0.00017 -0.00412 0.04708 0.04298 0.92703 D10 -2.49216 0.00047 0.00822 0.04644 0.05467 -2.43749 D11 -0.34143 -0.00002 0.00487 0.05516 0.06010 -0.28133 D12 1.71495 0.00060 0.00820 0.04965 0.05782 1.77278 D13 2.02330 -0.00020 -0.00273 -0.06184 -0.06455 1.95875 D14 -0.11548 -0.00046 -0.00404 -0.05667 -0.06070 -0.17618 D15 -2.18469 -0.00030 -0.00261 -0.06782 -0.07037 -2.25506 D16 -0.28105 -0.00175 0.01157 -0.17882 -0.16513 -0.44618 D17 2.90018 -0.00170 0.01042 -0.17118 -0.15870 2.74148 D18 -2.97301 0.00078 -0.00240 0.04424 0.03978 -2.93323 D19 0.20823 0.00083 -0.00355 0.05188 0.04621 0.25444 D20 0.56316 -0.00033 0.00072 0.00321 0.00375 0.56691 D21 -1.48610 0.00052 0.00448 -0.01516 -0.01057 -1.49667 D22 2.67340 -0.00049 0.00058 0.00330 0.00388 2.67728 D23 -2.81246 -0.00011 -0.00067 0.03296 0.03216 -2.78030 D24 1.42146 0.00074 0.00309 0.01460 0.01784 1.43931 D25 -0.70222 -0.00027 -0.00081 0.03305 0.03229 -0.66993 D26 -0.19163 0.00067 0.00121 0.00624 0.00744 -0.18419 D27 2.95713 0.00047 -0.00495 0.02314 0.01813 2.97526 D28 -3.13708 -0.00001 0.00217 -0.01881 -0.01663 3.12947 D29 0.01167 -0.00021 -0.00398 -0.00192 -0.00594 0.00573 D30 -2.95836 0.00054 0.00309 -0.02205 -0.01897 -2.97733 D31 0.21641 0.00038 0.00359 -0.03099 -0.02740 0.18901 D32 -0.00467 -0.00011 0.00153 0.00246 0.00401 -0.00066 D33 -3.11309 -0.00027 0.00203 -0.00648 -0.00443 -3.11752 D34 3.07947 0.00033 -0.00137 0.02786 0.02645 3.10592 D35 -0.10436 0.00029 -0.00012 0.01959 0.01949 -0.08488 D36 0.29192 -0.00038 0.00328 -0.05956 -0.05605 0.23587 D37 -2.89191 -0.00042 0.00453 -0.06782 -0.06301 -2.95492 D38 -3.05383 -0.00044 -0.00309 -0.02111 -0.02432 -3.07816 D39 0.07957 -0.00022 0.00395 -0.04043 -0.03655 0.04302 D40 -0.26074 0.00039 -0.00745 0.06090 0.05383 -0.20690 D41 2.87266 0.00061 -0.00040 0.04158 0.04161 2.91427 D42 -3.12822 -0.00010 -0.00054 -0.00608 -0.00648 -3.13470 D43 0.05780 -0.00005 -0.00183 0.00244 0.00068 0.05848 D44 -3.13528 0.00003 0.00190 -0.01279 -0.01091 3.13699 D45 0.01587 -0.00012 0.00018 -0.00533 -0.00518 0.01069 D46 0.01180 -0.00052 -0.00413 0.00059 -0.00356 0.00823 D47 -3.12318 -0.00025 0.00169 -0.02528 -0.02369 3.13631 D48 -0.00429 0.00039 0.00157 -0.00189 -0.00033 -0.00461 D49 3.10189 0.00055 0.00110 0.00743 0.00856 3.11045 D50 0.86225 -0.00056 -0.00008 0.01465 0.01469 0.87695 D51 2.92691 -0.00036 0.00031 0.01389 0.01408 2.94099 D52 -1.19016 -0.00006 0.00017 0.02148 0.02164 -1.16852 D53 2.96802 -0.00038 -0.00188 0.01736 0.01561 2.98363 D54 -1.25050 -0.00017 -0.00148 0.01660 0.01500 -1.23551 D55 0.91561 0.00013 -0.00162 0.02419 0.02256 0.93817 D56 -1.25595 -0.00027 -0.00089 0.02038 0.01963 -1.23632 D57 0.80871 -0.00006 -0.00049 0.01962 0.01901 0.82772 D58 2.97482 0.00024 -0.00063 0.02721 0.02658 3.00140 D59 2.77803 0.00118 -0.00260 -0.03755 -0.04023 2.73780 D60 0.65671 0.00042 -0.00370 -0.03192 -0.03574 0.62096 D61 -1.32159 0.00117 -0.00412 -0.03688 -0.04106 -1.36265 D62 -1.41341 -0.00193 -0.00827 -0.02302 -0.03131 -1.44472 D63 2.74845 -0.00269 -0.00937 -0.01740 -0.02682 2.72163 D64 0.77015 -0.00195 -0.00979 -0.02236 -0.03214 0.73801 D65 0.69854 -0.00016 -0.00492 -0.03892 -0.04379 0.65476 D66 -1.42278 -0.00092 -0.00602 -0.03329 -0.03929 -1.46208 D67 2.88211 -0.00017 -0.00644 -0.03825 -0.04462 2.83749 D68 -1.46994 -0.00008 0.00134 0.03307 0.03446 -1.43548 D69 0.52038 0.00043 0.00165 0.03251 0.03416 0.55454 D70 2.60461 -0.00014 0.00281 0.02526 0.02807 2.63268 D71 2.70282 0.00059 0.00071 0.02905 0.02977 2.73259 D72 -1.59004 0.00110 0.00102 0.02848 0.02947 -1.56058 D73 0.49418 0.00053 0.00218 0.02123 0.02338 0.51757 D74 0.55364 -0.00014 0.00022 0.03134 0.03156 0.58520 D75 2.54397 0.00037 0.00052 0.03078 0.03125 2.57521 D76 -1.65499 -0.00020 0.00169 0.02353 0.02517 -1.62983 D77 -0.79468 -0.00006 -0.00144 0.01657 0.01513 -0.77955 D78 -2.84111 -0.00013 -0.00012 0.01060 0.01053 -2.83058 D79 1.34979 0.00024 -0.00128 0.01873 0.01749 1.36728 D80 1.35019 0.00011 -0.00058 0.00756 0.00702 1.35721 D81 -0.69624 0.00003 0.00074 0.00159 0.00242 -0.69382 D82 -2.78852 0.00040 -0.00042 0.00972 0.00938 -2.77914 D83 -2.96082 -0.00006 -0.00031 0.01885 0.01850 -2.94231 D84 1.27594 -0.00014 0.00101 0.01288 0.01390 1.28984 D85 -0.81634 0.00023 -0.00014 0.02101 0.02086 -0.79548 D86 -0.01493 0.00046 0.00516 0.00091 0.00611 -0.00883 D87 3.12090 0.00023 0.00011 0.02345 0.02365 -3.13864 D88 3.13332 0.00029 -0.00056 0.01663 0.01607 -3.13379 D89 -0.01403 0.00006 -0.00561 0.03918 0.03361 0.01958 D90 -0.03318 -0.00032 -0.00474 0.02133 0.01662 -0.01657 D91 3.11557 -0.00003 0.00155 -0.00669 -0.00519 3.11038 D92 3.09848 -0.00017 -0.00296 0.01361 0.01071 3.10919 D93 -0.03595 0.00012 0.00333 -0.01441 -0.01110 -0.04705 Item Value Threshold Converged? Maximum Force 0.005038 0.002500 NO RMS Force 0.000856 0.001667 YES Maximum Displacement 0.199500 0.010000 NO RMS Displacement 0.042888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.616730 0.000000 3 O 4.846342 2.698134 0.000000 4 O 2.740678 3.605549 3.045522 0.000000 5 O 7.141346 7.172977 8.820438 6.463742 0.000000 6 N 3.616590 7.188089 7.584099 4.802208 4.611262 7 N 4.428909 3.219598 4.310249 2.343590 4.605468 8 N 3.088001 5.026492 5.627695 2.864062 4.086171 9 N 5.168801 6.789619 7.888101 5.200776 2.299092 10 N 6.326491 4.602292 6.354351 4.570995 3.071499 11 C 1.430455 4.515494 3.766965 2.445445 7.396967 12 C 3.947402 2.478582 2.883948 1.419777 6.013835 13 C 2.396171 3.649600 2.458373 1.444671 7.527879 14 C 4.216090 1.404185 2.379249 2.362049 6.663943 15 C 3.779524 2.448618 1.413328 2.386779 7.921904 16 C 3.885932 6.267367 7.002094 4.223648 3.478304 17 C 4.111628 4.289619 5.345429 2.877701 3.598807 18 C 5.931192 6.318205 7.764931 5.303392 1.219654 19 C 5.414628 4.995406 6.466820 4.196836 2.387954 20 C 5.816867 3.525952 5.142813 3.665129 4.279941 21 H 0.969605 6.335257 5.626735 3.687416 7.485816 22 H 6.027288 0.970655 3.645363 4.052700 6.548210 23 H 5.000694 3.601076 0.969275 3.596506 9.651571 24 H 2.903015 7.208546 7.237916 4.452854 5.465576 25 H 4.548107 8.118036 8.586467 5.768981 4.632333 26 H 2.133266 5.008097 5.116463 2.263664 5.090067 27 H 2.098056 5.038814 3.961716 3.370817 8.428496 28 H 2.084143 4.175981 4.105772 2.807607 6.772625 29 H 4.802444 2.593998 2.738405 2.083910 6.628368 30 H 2.692341 4.444647 2.590477 2.049443 8.402600 31 H 3.954346 2.077296 3.314824 2.744738 6.145422 32 H 4.050828 2.892875 2.087288 3.316390 8.476940 33 H 6.517290 3.308602 4.980483 4.099721 5.205648 6 7 8 9 10 6 N 0.000000 7 N 4.795175 0.000000 8 N 2.326375 2.479908 0.000000 9 N 2.312223 4.087731 2.390931 0.000000 10 N 5.453097 2.254502 3.573204 3.766384 0.000000 11 C 4.512335 4.143664 3.453818 5.672757 6.171965 12 C 5.409300 1.451515 3.157039 5.225980 3.635398 13 C 5.337152 3.507742 3.721020 6.099017 5.733245 14 C 5.969189 2.517217 3.872227 5.881641 4.384521 15 C 6.411756 3.684092 4.569073 6.820198 5.775995 16 C 1.375483 3.657223 1.390467 1.296826 4.084531 17 C 3.559972 1.373417 1.373811 2.728932 2.257624 18 C 3.632395 3.613256 2.867333 1.413078 2.599583 19 C 4.092126 2.217725 2.423093 2.419565 1.385586 20 C 5.738989 1.398325 3.545234 4.496062 1.304202 21 H 3.542823 5.223692 3.586850 5.383841 6.990961 22 H 7.103444 3.069450 4.944099 6.419060 3.998548 23 H 8.056517 5.165387 6.254209 8.578818 7.269864 24 H 1.010121 4.925041 2.512366 3.188676 5.935490 25 H 1.010608 5.619433 3.209308 2.444184 5.994142 26 H 2.540240 2.784338 1.017447 3.293652 4.344652 27 H 5.351402 5.165006 4.521793 6.669181 7.207816 28 H 4.220162 3.874647 3.117467 5.145018 5.685836 29 H 6.361689 2.067820 4.102699 6.065222 3.951831 30 H 5.961106 4.333906 4.519650 6.906395 6.584159 31 H 5.328086 2.643270 3.408860 5.259404 4.279451 32 H 6.764500 4.530490 5.136560 7.306389 6.511386 33 H 6.780248 2.160331 4.536538 5.576716 2.135094 11 12 13 14 15 11 C 0.000000 12 C 3.373194 0.000000 13 C 1.525172 2.348840 0.000000 14 C 3.169875 1.543471 2.371088 0.000000 15 C 2.556013 2.373064 1.547204 1.535104 0.000000 16 C 4.490122 4.520859 5.009873 5.173113 5.893003 17 C 4.142506 2.548865 3.977990 3.406029 4.465828 18 C 6.202020 4.966248 6.347758 5.655048 6.827618 19 C 5.467674 3.634448 5.322012 4.406739 5.654784 20 C 5.493431 2.536435 4.804209 3.359164 4.715672 21 H 1.956298 4.828132 3.226127 4.950695 4.493123 22 H 5.017344 2.784100 4.303570 1.937651 3.269565 23 H 3.938464 3.719330 2.739161 3.232001 1.952739 24 H 4.016582 5.300448 4.874336 5.898441 6.110096 25 H 5.498165 6.343088 6.341243 6.934937 7.419190 26 H 2.656410 2.991023 2.969107 3.706321 4.065206 27 H 1.099678 4.263703 2.137790 3.817564 2.863061 28 H 1.099933 3.347606 2.176080 2.891430 2.724747 29 H 4.240535 1.096787 2.965599 2.160785 2.789480 30 H 2.148235 3.115645 1.095794 3.301269 2.202042 31 H 2.922565 2.159092 2.685382 1.100186 2.151731 32 H 2.653412 3.350457 2.213212 2.195424 1.099396 33 H 6.057977 2.813187 5.157701 3.514571 4.831004 16 17 18 19 20 16 C 0.000000 17 C 2.327548 0.000000 18 C 2.376275 2.464980 0.000000 19 C 2.717695 1.377054 1.473859 0.000000 20 C 4.450972 2.192697 3.589666 2.139077 0.000000 21 H 4.107239 4.750705 6.307023 5.975909 6.587155 22 H 6.070838 4.049035 5.802534 4.511827 3.068587 23 H 7.608898 6.122271 8.561018 7.307357 6.070051 24 H 2.061814 3.855866 4.414942 4.638835 6.027726 25 H 2.005083 4.319526 3.851670 4.612106 6.441517 26 H 2.112669 2.093482 3.871785 3.334047 4.062173 27 H 5.478042 5.223472 7.244675 6.533435 6.486487 28 H 4.073437 3.742951 5.623749 4.955065 5.129646 29 H 5.438478 3.352209 5.664071 4.251872 2.699372 30 H 5.765043 4.840023 7.211743 6.193568 5.607280 31 H 4.573338 3.112149 5.136939 4.069858 3.522813 32 H 6.364416 5.163706 7.395531 6.323314 5.534761 33 H 5.515461 3.222288 4.622006 3.198950 1.084096 21 22 23 24 25 21 H 0.000000 22 H 6.713125 0.000000 23 H 5.716920 4.561539 0.000000 24 H 2.791819 7.258611 7.612415 0.000000 25 H 4.384359 7.976175 9.063062 1.718119 0.000000 26 H 2.747138 5.121182 5.628597 2.309584 3.513762 27 H 2.270355 5.635678 3.893269 4.794938 6.298386 28 H 2.398385 4.514384 4.443708 3.955664 5.194976 29 H 5.727773 2.975609 3.592102 6.222088 7.269050 30 H 3.490856 5.188417 2.536739 5.353857 6.938192 31 H 4.541540 2.240621 4.056799 5.359688 6.271483 32 H 4.573901 3.671685 2.301944 6.469709 7.763352 33 H 7.339709 2.869193 5.927757 7.011820 7.505932 26 27 28 29 30 26 H 0.000000 27 H 3.721181 0.000000 28 H 2.595013 1.780016 0.000000 29 H 3.932647 5.035857 4.348004 0.000000 30 H 3.657597 2.412304 3.067964 3.458655 0.000000 31 H 3.363933 3.606896 2.285079 3.043369 3.752412 32 H 4.635753 2.601338 2.677421 3.845138 2.795544 33 H 4.938368 6.979216 5.761264 2.578342 5.878632 31 32 33 31 H 0.000000 32 H 2.425746 0.000000 33 H 3.925856 5.679619 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.147724 3.027011 -0.230806 2 8 0 -2.494539 -2.257617 1.113238 3 8 0 -4.213540 -0.725839 -0.293396 4 8 0 -1.508332 0.441290 -1.064667 5 8 0 4.565954 -1.209684 0.404104 6 7 0 2.444469 2.877358 0.160952 7 7 0 0.060374 -1.221986 -0.549801 8 7 0 1.151259 0.967301 -0.141227 9 7 0 3.499070 0.823526 0.287330 10 7 0 1.880018 -2.527597 -0.290849 11 6 0 -1.997871 2.196958 0.565726 12 6 0 -1.352639 -0.896317 -0.614852 13 6 0 -2.562978 1.095758 -0.325432 14 6 0 -2.084985 -0.966815 0.741983 15 6 0 -3.265840 -0.020825 0.482695 16 6 0 2.412903 1.504060 0.090163 17 6 0 1.121903 -0.401343 -0.256587 18 6 0 3.533152 -0.587545 0.220207 19 6 0 2.233103 -1.200587 -0.105846 20 6 0 0.602538 -2.510924 -0.552980 21 1 0 -0.965079 3.833010 0.276284 22 1 0 -1.716691 -2.734941 1.443822 23 1 0 -4.993686 -0.163804 -0.415802 24 1 0 1.729139 3.405914 -0.317876 25 1 0 3.379469 3.260162 0.137207 26 1 0 0.369753 1.543160 -0.445915 27 1 0 -2.843123 2.767292 0.977502 28 1 0 -1.432507 1.770341 1.407282 29 1 0 -1.825763 -1.604071 -1.306357 30 1 0 -3.235058 1.545208 -1.065072 31 1 0 -1.439158 -0.512504 1.508089 32 1 0 -3.703689 0.352536 1.419476 33 1 0 -0.020208 -3.368321 -0.781721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5656189 0.2665558 0.1933293 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1688.5565850748 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71372099 A.U. after 12 cycles Convg = 0.9099D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002750208 RMS 0.000597625 Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 3.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00300 0.00332 0.00547 0.00900 0.01326 Eigenvalues --- 0.01407 0.01472 0.01479 0.01923 0.02309 Eigenvalues --- 0.02348 0.02386 0.02460 0.02598 0.02714 Eigenvalues --- 0.02878 0.02953 0.03236 0.03447 0.03504 Eigenvalues --- 0.03811 0.04322 0.04824 0.05340 0.05452 Eigenvalues --- 0.05605 0.05689 0.05861 0.05950 0.06166 Eigenvalues --- 0.07039 0.07415 0.07756 0.08328 0.09884 Eigenvalues --- 0.11565 0.12609 0.14022 0.15123 0.15878 Eigenvalues --- 0.15964 0.15986 0.15999 0.16020 0.16336 Eigenvalues --- 0.16886 0.17603 0.19320 0.20287 0.22451 Eigenvalues --- 0.23674 0.23950 0.24891 0.24985 0.25057 Eigenvalues --- 0.25167 0.25289 0.25841 0.27284 0.27757 Eigenvalues --- 0.30687 0.33935 0.34103 0.34305 0.34365 Eigenvalues --- 0.34523 0.34617 0.35480 0.38755 0.39418 Eigenvalues --- 0.39999 0.40366 0.41736 0.41866 0.44287 Eigenvalues --- 0.46385 0.47700 0.51315 0.51375 0.51431 Eigenvalues --- 0.51775 0.52624 0.55481 0.55830 0.58932 Eigenvalues --- 0.60377 0.60833 0.61175 0.62372 0.64725 Eigenvalues --- 0.70992 0.71435 0.983581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.133 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04367367 RMS(Int)= 0.00297483 Iteration 2 RMS(Cart)= 0.00270127 RMS(Int)= 0.00148412 Iteration 3 RMS(Cart)= 0.00002297 RMS(Int)= 0.00148398 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00148398 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70317 -0.00100 0.00000 -0.00130 -0.00130 2.70186 R2 1.83229 0.00018 0.00000 -0.00048 -0.00048 1.83181 R3 2.65353 -0.00089 0.00000 -0.00026 -0.00026 2.65327 R4 1.83427 -0.00005 0.00000 -0.00038 -0.00038 1.83389 R5 2.67080 0.00050 0.00000 -0.00441 -0.00441 2.66639 R6 1.83166 0.00009 0.00000 -0.00014 -0.00014 1.83152 R7 2.68299 -0.00077 0.00000 -0.00382 -0.00384 2.67916 R8 2.73003 -0.00035 0.00000 0.00077 0.00075 2.73078 R9 2.30481 -0.00026 0.00000 -0.00111 -0.00111 2.30370 R10 2.59929 0.00275 0.00000 0.01956 0.01956 2.61884 R11 1.90885 0.00008 0.00000 0.00812 0.00812 1.91697 R12 1.90977 -0.00006 0.00000 0.00756 0.00756 1.91733 R13 2.74297 -0.00127 0.00000 0.00096 0.00096 2.74393 R14 2.59538 -0.00091 0.00000 0.00277 0.00280 2.59818 R15 2.64245 -0.00032 0.00000 0.00357 0.00356 2.64601 R16 2.62760 -0.00170 0.00000 -0.00324 -0.00311 2.62450 R17 2.59613 0.00032 0.00000 0.00033 0.00047 2.59660 R18 1.92270 -0.00003 0.00000 0.00352 0.00352 1.92622 R19 2.45065 -0.00038 0.00000 -0.00143 -0.00143 2.44921 R20 2.67033 0.00186 0.00000 0.00348 0.00334 2.67367 R21 2.61838 -0.00047 0.00000 0.00319 0.00317 2.62155 R22 2.46459 0.00103 0.00000 -0.00238 -0.00242 2.46217 R23 2.88216 0.00195 0.00000 0.00035 0.00035 2.88251 R24 2.07809 0.00008 0.00000 0.00027 0.00027 2.07836 R25 2.07857 -0.00016 0.00000 -0.00007 -0.00007 2.07850 R26 2.91674 0.00028 0.00000 0.00265 0.00266 2.91940 R27 2.07263 -0.00010 0.00000 0.00042 0.00042 2.07305 R28 2.92379 -0.00044 0.00000 -0.00013 -0.00013 2.92367 R29 2.07075 -0.00012 0.00000 0.00005 0.00005 2.07080 R30 2.90093 0.00002 0.00000 0.00393 0.00395 2.90488 R31 2.07905 -0.00002 0.00000 -0.00050 -0.00050 2.07855 R32 2.07756 0.00013 0.00000 0.00080 0.00080 2.07835 R33 2.60225 0.00086 0.00000 0.00086 0.00089 2.60315 R34 2.78519 -0.00172 0.00000 0.00573 0.00560 2.79079 R35 2.04864 -0.00102 0.00000 0.00262 0.00262 2.05126 A1 1.87873 -0.00009 0.00000 0.00804 0.00804 1.88677 A2 1.88427 -0.00069 0.00000 -0.00020 -0.00020 1.88406 A3 1.89632 -0.00035 0.00000 0.00214 0.00214 1.89846 A4 1.92276 0.00019 0.00000 0.00199 0.00170 1.92446 A5 2.07348 -0.00116 0.00000 -0.04873 -0.05679 2.01669 A6 1.98036 0.00018 0.00000 -0.05462 -0.06323 1.91713 A7 2.03291 -0.00049 0.00000 -0.05663 -0.06996 1.96295 A8 2.24967 -0.00190 0.00000 0.00547 0.00541 2.25507 A9 2.19463 0.00127 0.00000 -0.00200 -0.00208 2.19255 A10 1.82511 0.00062 0.00000 -0.00096 -0.00093 1.82419 A11 2.00197 0.00032 0.00000 0.00268 0.00198 2.00395 A12 2.12738 0.00007 0.00000 0.00293 0.00146 2.12884 A13 2.12034 -0.00030 0.00000 0.01599 0.01466 2.13500 A14 2.13768 -0.00005 0.00000 0.00098 0.00103 2.13870 A15 1.83817 -0.00039 0.00000 -0.00110 -0.00109 1.83708 A16 1.89000 0.00040 0.00000 -0.00645 -0.00646 1.88355 A17 1.94376 -0.00081 0.00000 0.00420 0.00421 1.94797 A18 1.92370 -0.00003 0.00000 -0.00346 -0.00347 1.92022 A19 1.88437 0.00118 0.00000 0.00785 0.00785 1.89222 A20 1.93634 -0.00050 0.00000 0.00007 0.00005 1.93639 A21 1.88572 -0.00024 0.00000 -0.00189 -0.00189 1.88383 A22 1.90957 -0.00141 0.00000 -0.00255 -0.00250 1.90707 A23 1.84368 -0.00024 0.00000 0.00460 0.00448 1.84816 A24 1.94003 0.00040 0.00000 -0.00029 -0.00026 1.93977 A25 1.99572 0.00070 0.00000 0.00080 0.00085 1.99657 A26 1.87906 0.00047 0.00000 0.00105 0.00103 1.88008 A27 1.89662 0.00009 0.00000 -0.00365 -0.00363 1.89299 A28 1.93434 -0.00116 0.00000 -0.00446 -0.00444 1.92990 A29 1.84623 0.00021 0.00000 -0.00192 -0.00201 1.84422 A30 1.86311 0.00025 0.00000 -0.00171 -0.00167 1.86144 A31 1.96513 0.00106 0.00000 0.00274 0.00278 1.96792 A32 1.90234 0.00019 0.00000 -0.00166 -0.00171 1.90063 A33 1.94973 -0.00063 0.00000 0.00668 0.00669 1.95642 A34 1.99632 0.00000 0.00000 -0.00215 -0.00210 1.99422 A35 1.96793 0.00032 0.00000 -0.00198 -0.00194 1.96599 A36 1.94626 -0.00011 0.00000 -0.00157 -0.00159 1.94466 A37 1.76029 0.00007 0.00000 0.00196 0.00185 1.76214 A38 1.89099 0.00002 0.00000 0.00436 0.00437 1.89537 A39 1.89094 -0.00032 0.00000 -0.00003 -0.00002 1.89092 A40 1.95821 -0.00016 0.00000 0.00428 0.00429 1.96250 A41 1.87670 0.00057 0.00000 -0.00068 -0.00067 1.87604 A42 1.95008 -0.00008 0.00000 0.00254 0.00253 1.95261 A43 1.75534 -0.00032 0.00000 -0.00186 -0.00194 1.75340 A44 1.96156 0.00005 0.00000 -0.00424 -0.00422 1.95734 A45 1.95165 -0.00006 0.00000 -0.00037 -0.00034 1.95131 A46 1.99852 -0.00056 0.00000 -0.00037 -0.00054 1.99798 A47 2.09081 0.00071 0.00000 -0.00089 -0.00105 2.08975 A48 2.19283 -0.00015 0.00000 0.00084 0.00114 2.19396 A49 2.25198 0.00016 0.00000 0.00229 0.00206 2.25404 A50 1.87576 -0.00041 0.00000 -0.00100 -0.00106 1.87470 A51 2.15530 0.00025 0.00000 -0.00146 -0.00122 2.15408 A52 2.12073 -0.00050 0.00000 0.00056 0.00061 2.12134 A53 2.17502 0.00027 0.00000 0.00233 0.00238 2.17739 A54 1.98732 0.00024 0.00000 -0.00273 -0.00288 1.98445 A55 1.91306 0.00036 0.00000 0.00130 0.00132 1.91438 A56 2.28190 0.00024 0.00000 -0.00202 -0.00211 2.27980 A57 2.08815 -0.00060 0.00000 0.00054 0.00050 2.08865 A58 1.97263 -0.00018 0.00000 0.00174 0.00173 1.97436 A59 2.10223 0.00040 0.00000 -0.00398 -0.00400 2.09823 A60 2.20802 -0.00021 0.00000 0.00251 0.00249 2.21051 D1 2.90896 0.00095 0.00000 0.00171 0.00170 2.91066 D2 0.83959 -0.00027 0.00000 -0.00634 -0.00635 0.83324 D3 -1.25315 0.00057 0.00000 -0.00441 -0.00440 -1.25755 D4 1.35483 -0.00007 0.00000 0.00045 0.00048 1.35532 D5 -2.93034 0.00024 0.00000 0.00017 0.00013 -2.93021 D6 -0.79843 -0.00002 0.00000 -0.00248 -0.00248 -0.80091 D7 -1.29415 0.00015 0.00000 0.05223 0.05218 -1.24196 D8 3.07483 0.00029 0.00000 0.05274 0.05278 3.12761 D9 0.92703 0.00002 0.00000 0.05204 0.05205 0.97908 D10 -2.43749 0.00010 0.00000 0.03237 0.03238 -2.40511 D11 -0.28133 -0.00001 0.00000 0.03467 0.03470 -0.24663 D12 1.77278 0.00017 0.00000 0.03286 0.03286 1.80563 D13 1.95875 0.00068 0.00000 -0.03379 -0.03380 1.92495 D14 -0.17618 -0.00007 0.00000 -0.03335 -0.03338 -0.20956 D15 -2.25506 0.00043 0.00000 -0.03926 -0.03926 -2.29432 D16 -0.44618 -0.00159 0.00000 -0.20509 -0.20027 -0.64645 D17 2.74148 -0.00159 0.00000 -0.19566 -0.19091 2.55057 D18 -2.93323 0.00071 0.00000 0.04837 0.04362 -2.88961 D19 0.25444 0.00071 0.00000 0.05780 0.05298 0.30741 D20 0.56691 -0.00048 0.00000 -0.01693 -0.01699 0.54992 D21 -1.49667 0.00037 0.00000 -0.02151 -0.02148 -1.51815 D22 2.67728 -0.00053 0.00000 -0.01813 -0.01814 2.65914 D23 -2.78030 -0.00046 0.00000 0.00156 0.00153 -2.77877 D24 1.43931 0.00038 0.00000 -0.00302 -0.00296 1.43635 D25 -0.66993 -0.00052 0.00000 0.00036 0.00038 -0.66955 D26 -0.18419 0.00014 0.00000 0.00351 0.00356 -0.18063 D27 2.97526 -0.00014 0.00000 0.01422 0.01424 2.98950 D28 3.12947 -0.00000 0.00000 -0.01169 -0.01168 3.11779 D29 0.00573 -0.00028 0.00000 -0.00098 -0.00100 0.00473 D30 -2.97733 0.00043 0.00000 -0.01207 -0.01201 -2.98933 D31 0.18901 0.00024 0.00000 -0.02301 -0.02295 0.16605 D32 -0.00066 0.00016 0.00000 0.00346 0.00348 0.00282 D33 -3.11752 -0.00003 0.00000 -0.00748 -0.00747 -3.12498 D34 3.10592 0.00012 0.00000 0.02869 0.02867 3.13459 D35 -0.08488 0.00015 0.00000 0.01857 0.01859 -0.06629 D36 0.23587 -0.00020 0.00000 -0.05945 -0.05923 0.17664 D37 -2.95492 -0.00018 0.00000 -0.06957 -0.06931 -3.02423 D38 -3.07816 -0.00023 0.00000 -0.01593 -0.01604 -3.09420 D39 0.04302 0.00008 0.00000 -0.02817 -0.02824 0.01477 D40 -0.20690 0.00016 0.00000 0.06958 0.06992 -0.13698 D41 2.91427 0.00047 0.00000 0.05735 0.05772 2.97200 D42 -3.13470 -0.00015 0.00000 -0.01352 -0.01339 3.13509 D43 0.05848 -0.00015 0.00000 -0.00292 -0.00284 0.05564 D44 3.13699 0.00037 0.00000 0.00747 0.00743 -3.13876 D45 0.01069 -0.00003 0.00000 -0.00426 -0.00429 0.00639 D46 0.00823 -0.00021 0.00000 0.00363 0.00361 0.01185 D47 3.13631 0.00013 0.00000 -0.01260 -0.01267 3.12365 D48 -0.00461 0.00003 0.00000 -0.00438 -0.00437 -0.00899 D49 3.11045 0.00024 0.00000 0.00725 0.00731 3.11775 D50 0.87695 -0.00032 0.00000 -0.02244 -0.02239 0.85456 D51 2.94099 -0.00014 0.00000 -0.02609 -0.02612 2.91487 D52 -1.16852 -0.00006 0.00000 -0.01676 -0.01677 -1.18528 D53 2.98363 -0.00038 0.00000 -0.01657 -0.01653 2.96710 D54 -1.23551 -0.00020 0.00000 -0.02022 -0.02026 -1.25577 D55 0.93817 -0.00012 0.00000 -0.01089 -0.01091 0.92726 D56 -1.23632 -0.00024 0.00000 -0.01405 -0.01401 -1.25033 D57 0.82772 -0.00006 0.00000 -0.01770 -0.01773 0.80999 D58 3.00140 0.00002 0.00000 -0.00837 -0.00838 2.99301 D59 2.73780 0.00051 0.00000 -0.02455 -0.02457 2.71323 D60 0.62096 0.00008 0.00000 -0.02236 -0.02238 0.59858 D61 -1.36265 0.00039 0.00000 -0.02474 -0.02475 -1.38741 D62 -1.44472 -0.00100 0.00000 -0.02409 -0.02409 -1.46881 D63 2.72163 -0.00143 0.00000 -0.02190 -0.02190 2.69973 D64 0.73801 -0.00112 0.00000 -0.02428 -0.02428 0.71374 D65 0.65476 0.00012 0.00000 -0.02486 -0.02484 0.62991 D66 -1.46208 -0.00031 0.00000 -0.02266 -0.02265 -1.48473 D67 2.83749 0.00000 0.00000 -0.02505 -0.02503 2.81246 D68 -1.43548 -0.00035 0.00000 0.01728 0.01728 -1.41820 D69 0.55454 0.00008 0.00000 0.01717 0.01714 0.57168 D70 2.63268 -0.00015 0.00000 0.01379 0.01378 2.64646 D71 2.73259 0.00032 0.00000 0.02242 0.02244 2.75503 D72 -1.56058 0.00075 0.00000 0.02231 0.02230 -1.53828 D73 0.51757 0.00052 0.00000 0.01894 0.01894 0.53651 D74 0.58520 -0.00025 0.00000 0.01752 0.01750 0.60270 D75 2.57521 0.00017 0.00000 0.01741 0.01736 2.59257 D76 -1.62983 -0.00005 0.00000 0.01403 0.01400 -1.61582 D77 -0.77955 -0.00035 0.00000 0.00932 0.00932 -0.77023 D78 -2.83058 -0.00024 0.00000 0.00566 0.00568 -2.82491 D79 1.36728 -0.00009 0.00000 0.01181 0.01182 1.37910 D80 1.35721 -0.00014 0.00000 0.00700 0.00701 1.36422 D81 -0.69382 -0.00003 0.00000 0.00333 0.00336 -0.69046 D82 -2.77914 0.00012 0.00000 0.00948 0.00950 -2.76964 D83 -2.94231 -0.00020 0.00000 0.01271 0.01269 -2.92962 D84 1.28984 -0.00009 0.00000 0.00904 0.00904 1.29888 D85 -0.79548 0.00006 0.00000 0.01519 0.01519 -0.78029 D86 -0.00883 0.00031 0.00000 -0.00158 -0.00155 -0.01038 D87 -3.13864 0.00001 0.00000 0.01259 0.01269 -3.12595 D88 -3.13379 0.00005 0.00000 0.00835 0.00833 -3.12546 D89 0.01958 -0.00025 0.00000 0.02252 0.02257 0.04215 D90 -0.01657 -0.00053 0.00000 0.00040 0.00041 -0.01616 D91 3.11038 -0.00016 0.00000 -0.01719 -0.01723 3.09315 D92 3.10919 -0.00012 0.00000 0.01253 0.01255 3.12174 D93 -0.04705 0.00025 0.00000 -0.00505 -0.00509 -0.05214 Item Value Threshold Converged? Maximum Force 0.002750 0.002500 NO RMS Force 0.000598 0.001667 YES Maximum Displacement 0.235225 0.010000 NO RMS Displacement 0.043469 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.587782 0.000000 3 O 4.845099 2.691800 0.000000 4 O 2.716715 3.601853 3.035745 0.000000 5 O 7.017539 7.210745 8.833375 6.466545 0.000000 6 N 3.507447 7.226709 7.581869 4.815190 4.620383 7 N 4.342524 3.232513 4.319884 2.340285 4.609467 8 N 2.969170 5.067041 5.632569 2.866887 4.087166 9 N 5.043950 6.828806 7.892089 5.203747 2.300555 10 N 6.222593 4.628343 6.372760 4.568988 3.075468 11 C 1.429765 4.505395 3.773233 2.442178 7.326555 12 C 3.900473 2.477999 2.891241 1.417748 6.020034 13 C 2.390183 3.647487 2.459946 1.445068 7.508623 14 C 4.186030 1.404049 2.378554 2.365618 6.678696 15 C 3.773739 2.448707 1.410993 2.385223 7.924739 16 C 3.763757 6.305340 7.002834 4.227774 3.479146 17 C 4.000520 4.320554 5.352977 2.876294 3.601943 18 C 5.809529 6.359017 7.777237 5.306405 1.219066 19 C 5.298799 5.030999 6.479353 4.194526 2.391607 20 C 5.728702 3.540539 5.162697 3.662952 4.282216 21 H 0.969351 6.314136 5.636029 3.666078 7.327519 22 H 5.991743 0.970452 3.639770 4.053816 6.597893 23 H 4.990145 3.609414 0.969201 3.557294 9.644201 24 H 2.910796 7.301210 7.291709 4.489509 5.417802 25 H 4.463137 8.142472 8.578147 5.766637 4.586936 26 H 2.001622 5.025665 5.106748 2.277073 5.100025 27 H 2.100500 5.048020 3.990514 3.371545 8.350694 28 H 2.081052 4.156739 4.101915 2.810237 6.705602 29 H 4.772297 2.581723 2.760795 2.082136 6.631642 30 H 2.692227 4.451290 2.605749 2.048563 8.382229 31 H 3.927984 2.075868 3.312431 2.764714 6.157434 32 H 4.052199 2.898093 2.087327 3.316582 8.473007 33 H 6.440196 3.298511 4.999168 4.095423 5.210871 6 7 8 9 10 6 N 0.000000 7 N 4.806509 0.000000 8 N 2.333274 2.482688 0.000000 9 N 2.319910 4.090292 2.389481 0.000000 10 N 5.466000 2.256329 3.575695 3.769592 0.000000 11 C 4.456159 4.094697 3.400373 5.604920 6.114729 12 C 5.424507 1.452023 3.166931 5.232735 3.637190 13 C 5.316306 3.495289 3.703204 6.076047 5.721342 14 C 5.994950 2.519528 3.901780 5.901751 4.391551 15 C 6.412517 3.684137 4.577479 6.821330 5.781096 16 C 1.385831 3.659469 1.388824 1.296067 4.086904 17 C 3.569663 1.374898 1.374062 2.729972 2.260435 18 C 3.643227 3.617249 2.869058 1.414845 2.602552 19 C 4.102841 2.218437 2.422936 2.421266 1.387266 20 C 5.750893 1.400208 3.547762 4.497782 1.302922 21 H 3.381098 5.130147 3.451061 5.221307 6.869143 22 H 7.158306 3.085084 4.998175 6.473667 4.028991 23 H 8.022138 5.155725 6.230960 8.556717 7.272938 24 H 1.014417 4.930774 2.518396 3.145891 5.912381 25 H 1.014609 5.596743 3.187636 2.400285 5.958192 26 H 2.540655 2.797722 1.019309 3.297259 4.359534 27 H 5.263605 5.127100 4.461765 6.586479 7.158784 28 H 4.201257 3.818464 3.091215 5.095135 5.619558 29 H 6.375019 2.069176 4.106665 6.068182 3.950751 30 H 5.916000 4.332427 4.487229 6.871924 6.582828 31 H 5.371179 2.641621 3.458189 5.288755 4.276816 32 H 6.759239 4.525911 5.144291 7.302681 6.511440 33 H 6.793037 2.160748 4.539373 5.580326 2.136455 11 12 13 14 15 11 C 0.000000 12 C 3.352188 0.000000 13 C 1.525359 2.348904 0.000000 14 C 3.156523 1.544880 2.370724 0.000000 15 C 2.558484 2.377577 1.547138 1.537195 0.000000 16 C 4.428776 4.528642 4.987721 5.196349 5.895075 17 C 4.082503 2.553939 3.959531 3.422513 4.468555 18 C 6.136175 4.973598 6.329820 5.674600 6.833075 19 C 5.404978 3.637864 5.304611 4.422333 5.659447 20 C 5.445029 2.537203 4.796764 3.359839 4.720519 21 H 1.960920 4.782557 3.224928 4.926590 4.497264 22 H 5.003367 2.783103 4.302388 1.937247 3.270011 23 H 3.939546 3.708289 2.718800 3.233541 1.952046 24 H 4.087614 5.335769 4.925336 5.987737 6.189844 25 H 5.458620 6.335164 6.321256 6.949174 7.418688 26 H 2.581972 3.004871 2.939297 3.716651 4.052895 27 H 1.099819 4.257215 2.143900 3.819577 2.882474 28 H 1.099895 3.319749 2.176251 2.869176 2.721167 29 H 4.235802 1.097010 2.980630 2.159483 2.804052 30 H 2.147160 3.127769 1.095820 3.308353 2.206774 31 H 2.909310 2.163392 2.689899 1.099922 2.153352 32 H 2.657899 3.353208 2.210472 2.197354 1.099817 33 H 6.013642 2.808219 5.151852 3.499327 4.829972 16 17 18 19 20 16 C 0.000000 17 C 2.327845 0.000000 18 C 2.377855 2.468330 0.000000 19 C 2.718014 1.377527 1.476820 0.000000 20 C 4.452583 2.194574 3.591523 2.138546 0.000000 21 H 3.949408 4.625205 6.153937 5.838728 6.487574 22 H 6.124097 4.090674 5.856661 4.558763 3.080714 23 H 7.581146 6.106561 8.551149 7.299378 6.075920 24 H 2.040128 3.849832 4.374624 4.611374 6.018774 25 H 1.975993 4.291483 3.808462 4.574111 6.410941 26 H 2.113543 2.103557 3.882118 3.344674 4.077394 27 H 5.400097 5.166482 7.172396 6.472797 6.451190 28 H 4.039071 3.687910 5.565130 4.893645 5.067652 29 H 5.442043 3.353881 5.667197 4.250919 2.700008 30 H 5.726491 4.821277 7.190046 6.177815 5.615518 31 H 4.612500 3.134261 5.158816 4.085469 3.510993 32 H 6.363295 5.162698 7.396057 6.324106 5.534319 33 H 5.518207 3.224521 4.626127 3.200577 1.085481 21 22 23 24 25 21 H 0.000000 22 H 6.682680 0.000000 23 H 5.722661 4.568725 0.000000 24 H 2.782163 7.360662 7.636947 0.000000 25 H 4.261224 8.013317 9.026870 1.686767 0.000000 26 H 2.604233 5.150764 5.586611 2.338865 3.504254 27 H 2.278160 5.638405 3.924381 4.846150 6.233944 28 H 2.402455 4.490936 4.443218 4.085814 5.190905 29 H 5.698660 2.956608 3.595575 6.238675 7.254378 30 H 3.491898 5.195427 2.516262 5.364253 6.895570 31 H 4.518185 2.239437 4.059551 5.489157 6.307060 32 H 4.588257 3.675577 2.321069 6.570533 7.765305 33 H 7.253363 2.844348 5.937747 7.006453 7.477745 26 27 28 29 30 26 H 0.000000 27 H 3.635740 0.000000 28 H 2.547836 1.778876 0.000000 29 H 3.949519 5.050656 4.329858 0.000000 30 H 3.615867 2.414176 3.066791 3.494484 0.000000 31 H 3.386165 3.600505 2.262045 3.042000 3.758788 32 H 4.613910 2.622634 2.677301 3.858340 2.792366 33 H 4.953726 6.951584 5.696851 2.576295 5.895786 31 32 33 31 H 0.000000 32 H 2.422743 0.000000 33 H 3.894465 5.672222 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.018140 2.978320 -0.202862 2 8 0 -2.569915 -2.232880 1.085042 3 8 0 -4.238772 -0.640063 -0.301911 4 8 0 -1.512545 0.451880 -1.070736 5 8 0 4.543398 -1.255520 0.421428 6 7 0 2.468591 2.864549 0.160378 7 7 0 0.035281 -1.221045 -0.539236 8 7 0 1.159846 0.960652 -0.166014 9 7 0 3.500486 0.790417 0.283483 10 7 0 1.841754 -2.547611 -0.278659 11 6 0 -1.916406 2.197192 0.589088 12 6 0 -1.374962 -0.883794 -0.615703 13 6 0 -2.536271 1.135515 -0.313868 14 6 0 -2.120873 -0.949293 0.735586 15 6 0 -3.275757 0.032457 0.479895 16 6 0 2.424070 1.481978 0.076451 17 6 0 1.109058 -0.409307 -0.259178 18 6 0 3.520875 -0.622882 0.220585 19 6 0 2.211562 -1.221375 -0.108813 20 6 0 0.564858 -2.517239 -0.535993 21 1 0 -0.785175 3.772839 0.301230 22 1 0 -1.808877 -2.736286 1.415467 23 1 0 -4.982924 -0.040604 -0.463887 24 1 0 1.854381 3.361465 -0.475910 25 1 0 3.430106 3.182549 0.098773 26 1 0 0.371126 1.553922 -0.420852 27 1 0 -2.725937 2.812151 1.008715 28 1 0 -1.374413 1.733572 1.426386 29 1 0 -1.849783 -1.588888 -1.309113 30 1 0 -3.190079 1.627343 -1.042881 31 1 0 -1.471821 -0.524619 1.515465 32 1 0 -3.703543 0.413332 1.418793 33 1 0 -0.073903 -3.368925 -0.747852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5703853 0.2670598 0.1940223 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1690.7689642040 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71416730 A.U. after 12 cycles Convg = 0.9501D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003989876 RMS 0.000825774 Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.13D-01 RLast= 3.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00304 0.00536 0.00584 0.00824 0.01264 Eigenvalues --- 0.01359 0.01473 0.01502 0.01896 0.02283 Eigenvalues --- 0.02348 0.02393 0.02512 0.02562 0.02706 Eigenvalues --- 0.02875 0.02983 0.03245 0.03397 0.03734 Eigenvalues --- 0.04257 0.04292 0.04828 0.05336 0.05500 Eigenvalues --- 0.05612 0.05701 0.05841 0.05926 0.06150 Eigenvalues --- 0.06999 0.07455 0.07806 0.08330 0.09900 Eigenvalues --- 0.11515 0.12609 0.13919 0.15443 0.15908 Eigenvalues --- 0.15947 0.15995 0.16003 0.16085 0.16372 Eigenvalues --- 0.16752 0.17509 0.19300 0.20229 0.22465 Eigenvalues --- 0.23690 0.23966 0.24881 0.24996 0.25031 Eigenvalues --- 0.25154 0.25291 0.25728 0.27292 0.27807 Eigenvalues --- 0.30084 0.33932 0.34102 0.34300 0.34365 Eigenvalues --- 0.34521 0.34618 0.35812 0.38784 0.39435 Eigenvalues --- 0.40048 0.40415 0.41639 0.41818 0.44272 Eigenvalues --- 0.46115 0.48227 0.51315 0.51376 0.51436 Eigenvalues --- 0.51751 0.52652 0.55272 0.56342 0.58771 Eigenvalues --- 0.60210 0.61060 0.61332 0.62825 0.64266 Eigenvalues --- 0.71387 0.72777 0.983531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.221 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01410015 RMS(Int)= 0.00017573 Iteration 2 RMS(Cart)= 0.00025748 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70186 -0.00092 0.00000 -0.00283 -0.00283 2.69904 R2 1.83181 0.00054 0.00000 0.00043 0.00043 1.83224 R3 2.65327 -0.00054 0.00000 -0.00081 -0.00081 2.65246 R4 1.83389 0.00013 0.00000 0.00008 0.00008 1.83397 R5 2.66639 0.00130 0.00000 0.00183 0.00183 2.66822 R6 1.83152 0.00028 0.00000 0.00026 0.00026 1.83179 R7 2.67916 0.00118 0.00000 0.00085 0.00085 2.68001 R8 2.73078 0.00045 0.00000 -0.00001 -0.00003 2.73076 R9 2.30370 -0.00017 0.00000 -0.00040 -0.00040 2.30330 R10 2.61884 0.00390 0.00000 0.00650 0.00650 2.62534 R11 1.91697 -0.00025 0.00000 0.00134 0.00134 1.91831 R12 1.91733 -0.00055 0.00000 0.00073 0.00073 1.91806 R13 2.74393 0.00037 0.00000 -0.00145 -0.00145 2.74248 R14 2.59818 -0.00056 0.00000 -0.00096 -0.00096 2.59722 R15 2.64601 -0.00154 0.00000 -0.00092 -0.00092 2.64508 R16 2.62450 -0.00308 0.00000 -0.00268 -0.00268 2.62182 R17 2.59660 -0.00117 0.00000 -0.00084 -0.00084 2.59576 R18 1.92622 -0.00071 0.00000 -0.00014 -0.00014 1.92608 R19 2.44921 -0.00113 0.00000 -0.00114 -0.00114 2.44807 R20 2.67367 0.00123 0.00000 0.00381 0.00381 2.67748 R21 2.62155 -0.00234 0.00000 -0.00127 -0.00127 2.62028 R22 2.46217 0.00137 0.00000 0.00180 0.00180 2.46397 R23 2.88251 0.00251 0.00000 0.00340 0.00340 2.88592 R24 2.07836 -0.00022 0.00000 0.00022 0.00022 2.07858 R25 2.07850 -0.00011 0.00000 0.00041 0.00041 2.07891 R26 2.91940 0.00048 0.00000 0.00076 0.00077 2.92017 R27 2.07305 -0.00024 0.00000 -0.00018 -0.00018 2.07287 R28 2.92367 -0.00148 0.00000 -0.00120 -0.00121 2.92246 R29 2.07080 -0.00012 0.00000 0.00003 0.00003 2.07083 R30 2.90488 -0.00080 0.00000 -0.00196 -0.00195 2.90292 R31 2.07855 0.00003 0.00000 0.00031 0.00031 2.07886 R32 2.07835 0.00014 0.00000 0.00005 0.00005 2.07840 R33 2.60315 0.00135 0.00000 0.00120 0.00121 2.60435 R34 2.79079 -0.00399 0.00000 -0.00408 -0.00408 2.78671 R35 2.05126 -0.00188 0.00000 -0.00203 -0.00203 2.04923 A1 1.88677 -0.00072 0.00000 -0.00001 -0.00001 1.88676 A2 1.88406 -0.00052 0.00000 -0.00095 -0.00095 1.88311 A3 1.89846 -0.00062 0.00000 -0.00154 -0.00154 1.89692 A4 1.92446 0.00013 0.00000 0.00145 0.00133 1.92579 A5 2.01669 -0.00114 0.00000 -0.00216 -0.00216 2.01453 A6 1.91713 0.00235 0.00000 0.00827 0.00827 1.92540 A7 1.96295 -0.00020 0.00000 -0.00273 -0.00274 1.96022 A8 2.25507 0.00165 0.00000 -0.00199 -0.00200 2.25308 A9 2.19255 -0.00177 0.00000 -0.00009 -0.00010 2.19245 A10 1.82419 0.00011 0.00000 0.00102 0.00101 1.82520 A11 2.00395 0.00113 0.00000 0.00211 0.00210 2.00605 A12 2.12884 -0.00086 0.00000 0.00096 0.00096 2.12980 A13 2.13500 -0.00025 0.00000 -0.00200 -0.00200 2.13300 A14 2.13870 -0.00075 0.00000 -0.00107 -0.00108 2.13763 A15 1.83708 -0.00039 0.00000 -0.00018 -0.00020 1.83688 A16 1.88355 0.00143 0.00000 0.00193 0.00193 1.88548 A17 1.94797 -0.00180 0.00000 -0.00402 -0.00402 1.94395 A18 1.92022 0.00023 0.00000 0.00338 0.00338 1.92360 A19 1.89222 0.00086 0.00000 0.00450 0.00450 1.89672 A20 1.93639 -0.00070 0.00000 -0.00443 -0.00443 1.93196 A21 1.88383 -0.00005 0.00000 -0.00146 -0.00145 1.88238 A22 1.90707 0.00124 0.00000 -0.00715 -0.00715 1.89992 A23 1.84816 -0.00091 0.00000 -0.00438 -0.00444 1.84372 A24 1.93977 -0.00011 0.00000 0.00340 0.00342 1.94319 A25 1.99657 -0.00012 0.00000 -0.00086 -0.00089 1.99568 A26 1.88008 -0.00059 0.00000 0.00387 0.00386 1.88394 A27 1.89299 0.00049 0.00000 0.00527 0.00527 1.89826 A28 1.92990 0.00012 0.00000 -0.00536 -0.00533 1.92457 A29 1.84422 -0.00006 0.00000 0.00095 0.00090 1.84512 A30 1.86144 0.00026 0.00000 0.00303 0.00305 1.86448 A31 1.96792 0.00032 0.00000 0.00470 0.00473 1.97264 A32 1.90063 -0.00003 0.00000 0.00296 0.00296 1.90359 A33 1.95642 -0.00061 0.00000 -0.00661 -0.00660 1.94982 A34 1.99422 -0.00012 0.00000 0.00307 0.00308 1.99730 A35 1.96599 -0.00029 0.00000 0.00045 0.00046 1.96645 A36 1.94466 -0.00012 0.00000 -0.00011 -0.00011 1.94455 A37 1.76214 0.00028 0.00000 -0.00033 -0.00036 1.76178 A38 1.89537 0.00006 0.00000 -0.00327 -0.00327 1.89210 A39 1.89092 0.00024 0.00000 -0.00004 -0.00004 1.89088 A40 1.96250 -0.00049 0.00000 -0.00244 -0.00244 1.96007 A41 1.87604 -0.00006 0.00000 0.00096 0.00098 1.87701 A42 1.95261 0.00007 0.00000 -0.00150 -0.00151 1.95110 A43 1.75340 0.00063 0.00000 0.00221 0.00216 1.75556 A44 1.95734 -0.00011 0.00000 0.00078 0.00079 1.95813 A45 1.95131 0.00002 0.00000 0.00041 0.00042 1.95174 A46 1.99798 -0.00098 0.00000 -0.00259 -0.00258 1.99540 A47 2.08975 0.00092 0.00000 0.00336 0.00337 2.09312 A48 2.19396 0.00007 0.00000 -0.00070 -0.00071 2.19325 A49 2.25404 0.00142 0.00000 0.00158 0.00158 2.25562 A50 1.87470 -0.00044 0.00000 -0.00065 -0.00065 1.87405 A51 2.15408 -0.00097 0.00000 -0.00079 -0.00080 2.15328 A52 2.12134 -0.00082 0.00000 -0.00236 -0.00238 2.11896 A53 2.17739 0.00021 0.00000 0.00115 0.00113 2.17852 A54 1.98445 0.00060 0.00000 0.00116 0.00114 1.98559 A55 1.91438 0.00039 0.00000 0.00048 0.00046 1.91483 A56 2.27980 -0.00031 0.00000 0.00041 0.00039 2.28018 A57 2.08865 -0.00007 0.00000 -0.00060 -0.00061 2.08804 A58 1.97436 0.00033 0.00000 -0.00054 -0.00055 1.97381 A59 2.09823 0.00047 0.00000 0.00199 0.00199 2.10022 A60 2.21051 -0.00079 0.00000 -0.00152 -0.00152 2.20898 D1 2.91066 0.00113 0.00000 0.05289 0.05288 2.96355 D2 0.83324 0.00023 0.00000 0.04852 0.04852 0.88176 D3 -1.25755 0.00130 0.00000 0.05070 0.05070 -1.20685 D4 1.35532 0.00007 0.00000 0.00352 0.00353 1.35885 D5 -2.93021 0.00015 0.00000 0.00544 0.00543 -2.92478 D6 -0.80091 0.00017 0.00000 0.00563 0.00562 -0.79528 D7 -1.24196 0.00036 0.00000 0.00749 0.00747 -1.23450 D8 3.12761 -0.00012 0.00000 0.00553 0.00555 3.13316 D9 0.97908 -0.00014 0.00000 0.00531 0.00531 0.98439 D10 -2.40511 -0.00025 0.00000 -0.01455 -0.01457 -2.41968 D11 -0.24663 -0.00023 0.00000 -0.02237 -0.02235 -0.26898 D12 1.80563 -0.00023 0.00000 -0.01687 -0.01688 1.78875 D13 1.92495 0.00089 0.00000 0.02649 0.02650 1.95145 D14 -0.20956 0.00048 0.00000 0.02326 0.02326 -0.18630 D15 -2.29432 0.00108 0.00000 0.02892 0.02893 -2.26539 D16 -0.64645 -0.00014 0.00000 -0.01412 -0.01412 -0.66057 D17 2.55057 -0.00031 0.00000 -0.01545 -0.01545 2.53512 D18 -2.88961 -0.00101 0.00000 -0.01593 -0.01593 -2.90554 D19 0.30741 -0.00117 0.00000 -0.01726 -0.01726 0.29016 D20 0.54992 -0.00050 0.00000 -0.02059 -0.02060 0.52932 D21 -1.51815 -0.00014 0.00000 -0.00941 -0.00940 -1.52756 D22 2.65914 -0.00026 0.00000 -0.01832 -0.01833 2.64081 D23 -2.77877 -0.00062 0.00000 -0.02909 -0.02909 -2.80786 D24 1.43635 -0.00026 0.00000 -0.01791 -0.01790 1.41845 D25 -0.66955 -0.00038 0.00000 -0.02682 -0.02682 -0.69637 D26 -0.18063 -0.00045 0.00000 -0.00432 -0.00431 -0.18493 D27 2.98950 -0.00080 0.00000 -0.00986 -0.00985 2.97965 D28 3.11779 -0.00014 0.00000 0.00283 0.00284 3.12063 D29 0.00473 -0.00050 0.00000 -0.00271 -0.00270 0.00203 D30 -2.98933 0.00019 0.00000 0.00214 0.00215 -2.98718 D31 0.16605 0.00015 0.00000 0.00713 0.00714 0.17320 D32 0.00282 0.00029 0.00000 -0.00490 -0.00490 -0.00208 D33 -3.12498 0.00025 0.00000 0.00009 0.00009 -3.12489 D34 3.13459 -0.00023 0.00000 -0.00249 -0.00248 3.13210 D35 -0.06629 -0.00003 0.00000 -0.00092 -0.00092 -0.06721 D36 0.17664 -0.00034 0.00000 -0.00862 -0.00862 0.16803 D37 -3.02423 -0.00014 0.00000 -0.00705 -0.00705 -3.03129 D38 -3.09420 -0.00009 0.00000 0.00248 0.00248 -3.09172 D39 0.01477 0.00034 0.00000 0.00882 0.00883 0.02360 D40 -0.13698 -0.00005 0.00000 0.00898 0.00898 -0.12800 D41 2.97200 0.00038 0.00000 0.01532 0.01532 2.98732 D42 3.13509 -0.00019 0.00000 -0.00764 -0.00763 3.12746 D43 0.05564 -0.00035 0.00000 -0.00909 -0.00908 0.04656 D44 -3.13876 -0.00003 0.00000 -0.00161 -0.00159 -3.14036 D45 0.00639 0.00039 0.00000 0.01038 0.01038 0.01677 D46 0.01185 -0.00036 0.00000 -0.01169 -0.01169 0.00015 D47 3.12365 0.00014 0.00000 0.00038 0.00039 3.12404 D48 -0.00899 0.00003 0.00000 0.01019 0.01019 0.00121 D49 3.11775 0.00009 0.00000 0.00485 0.00486 3.12261 D50 0.85456 0.00077 0.00000 0.01700 0.01702 0.87157 D51 2.91487 0.00098 0.00000 0.01763 0.01760 2.93247 D52 -1.18528 0.00040 0.00000 0.01463 0.01464 -1.17065 D53 2.96710 -0.00006 0.00000 0.01589 0.01592 2.98302 D54 -1.25577 0.00015 0.00000 0.01652 0.01650 -1.23927 D55 0.92726 -0.00043 0.00000 0.01353 0.01354 0.94080 D56 -1.25033 -0.00000 0.00000 0.01429 0.01431 -1.23602 D57 0.80999 0.00020 0.00000 0.01492 0.01489 0.82488 D58 2.99301 -0.00038 0.00000 0.01193 0.01193 3.00494 D59 2.71323 -0.00031 0.00000 0.01443 0.01441 2.72764 D60 0.59858 -0.00008 0.00000 0.01257 0.01255 0.61113 D61 -1.38741 -0.00050 0.00000 0.01395 0.01393 -1.37347 D62 -1.46881 0.00054 0.00000 0.00194 0.00194 -1.46687 D63 2.69973 0.00077 0.00000 0.00009 0.00008 2.69980 D64 0.71374 0.00035 0.00000 0.00146 0.00146 0.71520 D65 0.62991 0.00006 0.00000 0.01011 0.01011 0.64003 D66 -1.48473 0.00029 0.00000 0.00825 0.00825 -1.47648 D67 2.81246 -0.00013 0.00000 0.00963 0.00963 2.82210 D68 -1.41820 -0.00030 0.00000 -0.01495 -0.01494 -1.43314 D69 0.57168 -0.00022 0.00000 -0.01362 -0.01361 0.55806 D70 2.64646 0.00011 0.00000 -0.01155 -0.01155 2.63492 D71 2.75503 -0.00058 0.00000 -0.01171 -0.01171 2.74332 D72 -1.53828 -0.00051 0.00000 -0.01038 -0.01038 -1.54866 D73 0.53651 -0.00018 0.00000 -0.00831 -0.00832 0.52819 D74 0.60270 -0.00033 0.00000 -0.01414 -0.01413 0.58856 D75 2.59257 -0.00025 0.00000 -0.01280 -0.01280 2.57977 D76 -1.61582 0.00008 0.00000 -0.01073 -0.01074 -1.62656 D77 -0.77023 -0.00041 0.00000 -0.00514 -0.00514 -0.77537 D78 -2.82491 -0.00012 0.00000 -0.00378 -0.00377 -2.82868 D79 1.37910 -0.00035 0.00000 -0.00610 -0.00609 1.37301 D80 1.36422 -0.00052 0.00000 -0.00147 -0.00146 1.36276 D81 -0.69046 -0.00023 0.00000 -0.00011 -0.00010 -0.69056 D82 -2.76964 -0.00046 0.00000 -0.00243 -0.00242 -2.77205 D83 -2.92962 -0.00024 0.00000 -0.00527 -0.00528 -2.93490 D84 1.29888 0.00005 0.00000 -0.00391 -0.00391 1.29497 D85 -0.78029 -0.00018 0.00000 -0.00623 -0.00623 -0.78652 D86 -0.01038 0.00054 0.00000 0.00895 0.00895 -0.00143 D87 -3.12595 0.00011 0.00000 -0.00162 -0.00162 -3.12757 D88 -3.12546 0.00016 0.00000 0.00375 0.00376 -3.12170 D89 0.04215 -0.00027 0.00000 -0.00682 -0.00681 0.03535 D90 -0.01616 -0.00018 0.00000 -0.00341 -0.00340 -0.01956 D91 3.09315 0.00036 0.00000 0.00970 0.00971 3.10286 D92 3.12174 -0.00061 0.00000 -0.01585 -0.01585 3.10588 D93 -0.05214 -0.00007 0.00000 -0.00275 -0.00275 -0.05489 Item Value Threshold Converged? Maximum Force 0.003990 0.002500 NO RMS Force 0.000826 0.001667 YES Maximum Displacement 0.060976 0.010000 NO RMS Displacement 0.013991 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.607524 0.000000 3 O 4.843951 2.695053 0.000000 4 O 2.722568 3.603462 3.043439 0.000000 5 O 7.051187 7.206631 8.828606 6.449548 0.000000 6 N 3.529853 7.237548 7.578384 4.787232 4.625225 7 N 4.377063 3.232935 4.318584 2.334072 4.607763 8 N 3.009186 5.075411 5.632179 2.843904 4.084386 9 N 5.077224 6.834106 7.889680 5.181448 2.300650 10 N 6.259036 4.621809 6.370418 4.562980 3.074315 11 C 1.428268 4.516702 3.774548 2.439151 7.333350 12 C 3.924737 2.480454 2.890710 1.418199 6.016581 13 C 2.392152 3.648358 2.458193 1.445054 7.503251 14 C 4.206893 1.403621 2.379313 2.362338 6.673043 15 C 3.778642 2.447854 1.411962 2.385502 7.917044 16 C 3.798271 6.313236 7.001037 4.203614 3.478477 17 C 4.037943 4.323340 5.350699 2.859267 3.600855 18 C 5.844103 6.354606 7.771419 5.287786 1.218855 19 C 5.336220 5.026447 6.475719 4.181958 2.390164 20 C 5.762643 3.530195 5.159125 3.661439 4.281693 21 H 0.969581 6.319571 5.640241 3.663023 7.325115 22 H 6.015670 0.970496 3.643130 4.053324 6.594276 23 H 4.975776 3.613325 0.969340 3.561522 9.636293 24 H 2.946114 7.316349 7.293022 4.466694 5.418246 25 H 4.484795 8.155480 8.577891 5.746248 4.601014 26 H 2.044342 5.031841 5.103848 2.251211 5.097985 27 H 2.096482 5.050983 3.988493 3.373022 8.355618 28 H 2.082317 4.172777 4.109289 2.796340 6.702485 29 H 4.785873 2.593630 2.758395 2.084834 6.633501 30 H 2.690213 4.444431 2.592287 2.050818 8.376874 31 H 3.951530 2.075547 3.313785 2.751582 6.147228 32 H 4.055103 2.894941 2.087149 3.314763 8.465403 33 H 6.472300 3.283702 4.997208 4.101206 5.208785 6 7 8 9 10 6 N 0.000000 7 N 4.806798 0.000000 8 N 2.333031 2.482759 0.000000 9 N 2.324664 4.089571 2.387238 0.000000 10 N 5.469117 2.256289 3.575132 3.769723 0.000000 11 C 4.466700 4.109922 3.418897 5.616138 6.125826 12 C 5.421194 1.451257 3.165448 5.229983 3.636451 13 C 5.311478 3.496458 3.703563 6.072642 5.720145 14 C 6.003638 2.518522 3.909358 5.904852 4.384468 15 C 6.414779 3.682162 4.580702 6.820181 5.774677 16 C 1.389270 3.658998 1.387405 1.295462 4.087002 17 C 3.571168 1.374392 1.373617 2.729789 2.260767 18 C 3.649021 3.614535 2.866477 1.416862 2.600202 19 C 4.107103 2.218011 2.422586 2.422021 1.386592 20 C 5.752812 1.399718 3.547620 4.498102 1.303875 21 H 3.381619 5.140443 3.461798 5.222156 6.874419 22 H 7.171733 3.087093 5.008019 6.480762 4.022196 23 H 8.012040 5.152095 6.225787 8.549632 7.269115 24 H 1.015128 4.930321 2.520342 3.146477 5.912212 25 H 1.014994 5.604653 3.193002 2.412691 5.970565 26 H 2.538421 2.796282 1.019236 3.295761 4.358579 27 H 5.282464 5.138690 4.482313 6.600028 7.165180 28 H 4.208081 3.828819 3.103722 5.098774 5.622944 29 H 6.364274 2.071269 4.100049 6.064146 3.959247 30 H 5.910839 4.327831 4.485664 6.868282 6.578422 31 H 5.385044 2.637920 3.468237 5.292117 4.263841 32 H 6.770029 4.524953 5.153246 7.305996 6.503397 33 H 6.793995 2.160624 4.538980 5.579461 2.135578 11 12 13 14 15 11 C 0.000000 12 C 3.364899 0.000000 13 C 1.527160 2.350348 0.000000 14 C 3.169727 1.545290 2.371565 0.000000 15 C 2.563460 2.376744 1.546500 1.536161 0.000000 16 C 4.442917 4.526058 4.985576 5.202616 5.896635 17 C 4.097146 2.551578 3.958232 3.423684 4.466685 18 C 6.143698 4.968994 6.324258 5.668859 6.825292 19 C 5.415579 3.635744 5.302093 4.416784 5.653109 20 C 5.455799 2.536021 4.795817 3.349701 4.712737 21 H 1.959760 4.791877 3.231439 4.933418 4.501843 22 H 5.015074 2.786794 4.302797 1.936266 3.268179 23 H 3.932498 3.705356 2.712330 3.233445 1.951981 24 H 4.113102 5.334080 4.929853 6.002669 6.200992 25 H 5.467308 6.338114 6.319360 6.959703 7.422191 26 H 2.601978 3.001251 2.939173 3.722992 4.055508 27 H 1.099938 4.266472 2.148901 3.826120 2.883998 28 H 1.100114 3.329964 2.174808 2.885397 2.729657 29 H 4.241889 1.096914 2.976411 2.163689 2.802366 30 H 2.150925 3.120918 1.095834 3.303047 2.201509 31 H 2.923492 2.161436 2.688867 1.100086 2.152536 32 H 2.662649 3.353168 2.210489 2.196760 1.099841 33 H 6.024150 2.809077 5.152753 3.487229 4.822292 16 17 18 19 20 16 C 0.000000 17 C 2.327833 0.000000 18 C 2.378423 2.466553 0.000000 19 C 2.718992 1.378165 1.474663 0.000000 20 C 4.452757 2.194647 3.589618 2.138584 0.000000 21 H 3.954607 4.632991 6.153687 5.843052 6.494773 22 H 6.133813 4.095217 5.852855 4.554444 3.069817 23 H 7.574176 6.100760 8.542019 7.293143 6.071540 24 H 2.042414 3.850319 4.376981 4.613451 6.018639 25 H 1.984822 4.300633 3.824146 4.587598 6.421848 26 H 2.112731 2.101962 3.880401 3.344478 4.076169 27 H 5.418457 5.179535 7.178773 6.480555 6.456550 28 H 4.046733 3.696177 5.562671 4.894918 5.071881 29 H 5.434977 3.351604 5.666185 4.253979 2.710055 30 H 5.723898 4.816821 7.184630 6.174000 5.610067 31 H 4.621248 3.134167 5.149196 4.074803 3.495320 32 H 6.371050 5.163571 7.389182 6.317670 5.524395 33 H 5.517553 3.223972 4.622801 3.199246 1.084406 21 22 23 24 25 21 H 0.000000 22 H 6.686597 0.000000 23 H 5.721077 4.572419 0.000000 24 H 2.811370 7.377468 7.632163 0.000000 25 H 4.258384 8.028971 9.019468 1.686132 0.000000 26 H 2.622105 5.158074 5.578610 2.342276 3.507491 27 H 2.288511 5.640989 3.915591 4.884250 6.249159 28 H 2.385050 4.506023 4.444154 4.108412 5.193291 29 H 5.702795 2.972636 3.589725 6.224726 7.251616 30 H 3.510740 5.189167 2.498209 5.367257 6.894492 31 H 4.521543 2.236534 4.059832 5.511990 6.320005 32 H 4.592416 3.670914 2.321313 6.593534 7.774593 33 H 7.261576 2.827212 5.936316 7.005558 7.487634 26 27 28 29 30 26 H 0.000000 27 H 3.659475 0.000000 28 H 2.560618 1.778211 0.000000 29 H 3.937782 5.053790 4.337750 0.000000 30 H 3.614320 2.427454 3.068272 3.476490 0.000000 31 H 3.396041 3.608039 2.280136 3.044514 3.755907 32 H 4.623265 2.622211 2.688420 3.857706 2.791721 33 H 4.952526 6.955685 5.701445 2.593153 5.891374 31 32 33 31 H 0.000000 32 H 2.424128 0.000000 33 H 3.876617 5.660528 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.047612 3.002319 -0.185109 2 8 0 -2.567695 -2.247361 1.069695 3 8 0 -4.234349 -0.643512 -0.313506 4 8 0 -1.496245 0.460828 -1.052248 5 8 0 4.541488 -1.251828 0.434112 6 7 0 2.464758 2.870482 0.140066 7 7 0 0.039002 -1.222439 -0.544782 8 7 0 1.162847 0.960509 -0.176268 9 7 0 3.500797 0.793940 0.276666 10 7 0 1.844689 -2.547678 -0.272612 11 6 0 -1.926830 2.199283 0.603599 12 6 0 -1.370282 -0.884654 -0.622016 13 6 0 -2.534517 1.132214 -0.304309 14 6 0 -2.118800 -0.962193 0.727661 15 6 0 -3.272445 0.020999 0.478203 16 6 0 2.424908 1.483809 0.065089 17 6 0 1.110996 -0.409292 -0.264473 18 6 0 3.517971 -0.622068 0.230582 19 6 0 2.211964 -1.221798 -0.100026 20 6 0 0.567007 -2.518677 -0.531025 21 1 0 -0.787935 3.772741 0.343196 22 1 0 -1.806967 -2.750475 1.401407 23 1 0 -4.974893 -0.039205 -0.474833 24 1 0 1.858549 3.359717 -0.510812 25 1 0 3.424187 3.198487 0.094021 26 1 0 0.371910 1.551545 -0.429124 27 1 0 -2.740996 2.800524 1.034304 28 1 0 -1.374936 1.734670 1.434141 29 1 0 -1.845184 -1.575873 -1.329055 30 1 0 -3.190410 1.616429 -1.036561 31 1 0 -1.469148 -0.542261 1.509837 32 1 0 -3.704109 0.392158 1.419244 33 1 0 -0.069247 -3.371455 -0.740518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680386 0.2673399 0.1937708 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1690.1625395053 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71459626 A.U. after 11 cycles Convg = 0.8596D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002810348 RMS 0.000497232 Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00300 0.00334 0.00565 0.00768 0.01042 Eigenvalues --- 0.01342 0.01473 0.01518 0.01884 0.02255 Eigenvalues --- 0.02348 0.02377 0.02514 0.02700 0.02851 Eigenvalues --- 0.02949 0.03021 0.03222 0.03343 0.03792 Eigenvalues --- 0.04039 0.04331 0.04825 0.05328 0.05513 Eigenvalues --- 0.05616 0.05716 0.05863 0.05948 0.06158 Eigenvalues --- 0.06981 0.07480 0.07849 0.08365 0.09940 Eigenvalues --- 0.11619 0.12741 0.13885 0.15363 0.15610 Eigenvalues --- 0.15949 0.15989 0.16008 0.16148 0.16381 Eigenvalues --- 0.16438 0.17591 0.19315 0.20176 0.22536 Eigenvalues --- 0.23357 0.23779 0.24780 0.24961 0.25036 Eigenvalues --- 0.25156 0.25313 0.25440 0.27313 0.27705 Eigenvalues --- 0.30046 0.33923 0.34101 0.34297 0.34365 Eigenvalues --- 0.34518 0.34618 0.35885 0.38950 0.39517 Eigenvalues --- 0.40180 0.40607 0.41240 0.41849 0.44333 Eigenvalues --- 0.45361 0.47263 0.51314 0.51338 0.51429 Eigenvalues --- 0.51683 0.52936 0.54348 0.55939 0.57922 Eigenvalues --- 0.59758 0.60660 0.61149 0.62633 0.64370 Eigenvalues --- 0.69592 0.72781 0.982871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.193 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.02549 -1.02549 Cosine: 0.989 > 0.970 Length: 1.012 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07745531 RMS(Int)= 0.00460611 Iteration 2 RMS(Cart)= 0.00497571 RMS(Int)= 0.00054588 Iteration 3 RMS(Cart)= 0.00003856 RMS(Int)= 0.00054447 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00054447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69904 -0.00047 -0.00290 -0.00477 -0.00767 2.69137 R2 1.83224 0.00040 0.00045 0.00126 0.00171 1.83395 R3 2.65246 -0.00023 -0.00083 -0.00048 -0.00131 2.65115 R4 1.83397 0.00007 0.00009 -0.00006 0.00002 1.83399 R5 2.66822 0.00100 0.00188 0.00313 0.00501 2.67323 R6 1.83179 0.00017 0.00027 0.00057 0.00084 1.83263 R7 2.68001 0.00033 0.00087 -0.00008 0.00081 2.68082 R8 2.73076 -0.00014 -0.00003 -0.00030 -0.00037 2.73039 R9 2.30330 0.00013 -0.00041 -0.00021 -0.00062 2.30268 R10 2.62534 0.00112 0.00666 0.02490 0.03156 2.65690 R11 1.91831 -0.00073 0.00138 0.00671 0.00808 1.92640 R12 1.91806 -0.00103 0.00075 0.00442 0.00517 1.92323 R13 2.74248 0.00062 -0.00149 0.00370 0.00222 2.74470 R14 2.59722 -0.00058 -0.00098 0.00021 -0.00073 2.59650 R15 2.64508 -0.00142 -0.00095 -0.00290 -0.00388 2.64120 R16 2.62182 -0.00217 -0.00275 -0.01043 -0.01300 2.60882 R17 2.59576 -0.00081 -0.00086 -0.00309 -0.00373 2.59203 R18 1.92608 -0.00083 -0.00014 0.00093 0.00079 1.92687 R19 2.44807 -0.00082 -0.00117 -0.00404 -0.00524 2.44283 R20 2.67748 0.00070 0.00391 0.00873 0.01242 2.68990 R21 2.62028 -0.00176 -0.00131 -0.00403 -0.00534 2.61494 R22 2.46397 0.00089 0.00185 0.00208 0.00386 2.46783 R23 2.88592 0.00088 0.00349 0.00494 0.00843 2.89434 R24 2.07858 -0.00010 0.00023 0.00018 0.00041 2.07899 R25 2.07891 -0.00010 0.00043 0.00019 0.00061 2.07953 R26 2.92017 0.00021 0.00079 0.00319 0.00403 2.92420 R27 2.07287 -0.00020 -0.00019 -0.00093 -0.00112 2.07175 R28 2.92246 -0.00107 -0.00124 -0.00804 -0.00933 2.91313 R29 2.07083 -0.00005 0.00003 0.00004 0.00007 2.07089 R30 2.90292 -0.00048 -0.00200 -0.00280 -0.00478 2.89814 R31 2.07886 0.00002 0.00032 0.00022 0.00053 2.07940 R32 2.07840 0.00007 0.00005 0.00072 0.00077 2.07917 R33 2.60435 0.00094 0.00124 0.00581 0.00714 2.61149 R34 2.78671 -0.00281 -0.00418 -0.00831 -0.01267 2.77403 R35 2.04923 -0.00117 -0.00208 -0.00300 -0.00509 2.04414 A1 1.88676 -0.00091 -0.00001 -0.00444 -0.00445 1.88231 A2 1.88311 -0.00027 -0.00098 -0.00130 -0.00228 1.88084 A3 1.89692 -0.00047 -0.00158 -0.00375 -0.00533 1.89160 A4 1.92579 0.00005 0.00136 0.00313 0.00430 1.93009 A5 2.01453 -0.00089 -0.00222 -0.05171 -0.05628 1.95824 A6 1.92540 0.00084 0.00848 -0.03205 -0.02606 1.89934 A7 1.96022 0.00029 -0.00281 -0.05228 -0.05973 1.90049 A8 2.25308 0.00008 -0.00205 0.00281 0.00068 2.25376 A9 2.19245 -0.00025 -0.00010 -0.00496 -0.00514 2.18731 A10 1.82520 0.00015 0.00104 0.00093 0.00199 1.82720 A11 2.00605 0.00056 0.00215 0.00631 0.00760 2.01365 A12 2.12980 -0.00036 0.00098 0.00005 -0.00083 2.12897 A13 2.13300 -0.00016 -0.00205 0.00868 0.00479 2.13779 A14 2.13763 -0.00059 -0.00110 -0.00515 -0.00627 2.13136 A15 1.83688 -0.00018 -0.00020 -0.00143 -0.00164 1.83524 A16 1.88548 0.00038 0.00198 -0.00347 -0.00150 1.88397 A17 1.94395 -0.00059 -0.00413 -0.00403 -0.00818 1.93577 A18 1.92360 0.00007 0.00347 0.00359 0.00704 1.93064 A19 1.89672 0.00048 0.00462 0.01295 0.01760 1.91432 A20 1.93196 -0.00038 -0.00454 -0.00861 -0.01313 1.91883 A21 1.88238 0.00003 -0.00149 -0.00042 -0.00184 1.88054 A22 1.89992 0.00052 -0.00733 -0.00151 -0.00892 1.89100 A23 1.84372 -0.00052 -0.00456 -0.00369 -0.00837 1.83535 A24 1.94319 -0.00006 0.00351 0.00038 0.00394 1.94713 A25 1.99568 -0.00007 -0.00091 -0.00322 -0.00425 1.99144 A26 1.88394 -0.00015 0.00396 0.00254 0.00650 1.89044 A27 1.89826 0.00028 0.00541 0.00541 0.01082 1.90908 A28 1.92457 -0.00023 -0.00547 -0.01003 -0.01539 1.90917 A29 1.84512 0.00021 0.00092 -0.00003 0.00080 1.84592 A30 1.86448 0.00003 0.00313 0.00281 0.00598 1.87046 A31 1.97264 0.00001 0.00485 0.00613 0.01101 1.98365 A32 1.90359 0.00021 0.00303 0.00550 0.00855 1.91213 A33 1.94982 -0.00025 -0.00677 -0.00504 -0.01182 1.93800 A34 1.99730 -0.00011 0.00316 0.00305 0.00622 2.00352 A35 1.96645 -0.00005 0.00047 -0.00043 0.00003 1.96648 A36 1.94455 -0.00002 -0.00011 -0.00149 -0.00159 1.94297 A37 1.76178 0.00025 -0.00037 0.00284 0.00245 1.76422 A38 1.89210 -0.00003 -0.00335 -0.00403 -0.00739 1.88471 A39 1.89088 -0.00002 -0.00004 0.00021 0.00016 1.89103 A40 1.96007 -0.00035 -0.00250 -0.00493 -0.00742 1.95265 A41 1.87701 0.00014 0.00100 0.00006 0.00113 1.87814 A42 1.95110 0.00001 -0.00155 -0.00066 -0.00223 1.94887 A43 1.75556 0.00012 0.00221 0.00240 0.00449 1.76005 A44 1.95813 0.00012 0.00081 0.00274 0.00358 1.96171 A45 1.95174 -0.00004 0.00043 0.00058 0.00102 1.95275 A46 1.99540 -0.00082 -0.00265 -0.00896 -0.01180 1.98359 A47 2.09312 0.00055 0.00345 0.00608 0.00935 2.10247 A48 2.19325 0.00028 -0.00073 0.00301 0.00265 2.19590 A49 2.25562 0.00092 0.00162 0.00947 0.01074 2.26636 A50 1.87405 -0.00027 -0.00067 -0.00289 -0.00369 1.87036 A51 2.15328 -0.00064 -0.00082 -0.00643 -0.00686 2.14642 A52 2.11896 -0.00048 -0.00244 -0.00450 -0.00692 2.11204 A53 2.17852 0.00012 0.00116 0.00336 0.00454 2.18306 A54 1.98559 0.00037 0.00117 0.00159 0.00249 1.98808 A55 1.91483 0.00012 0.00047 0.00173 0.00218 1.91702 A56 2.28018 -0.00014 0.00040 -0.00342 -0.00317 2.27701 A57 2.08804 0.00003 -0.00062 0.00177 0.00112 2.08916 A58 1.97381 0.00018 -0.00056 0.00169 0.00110 1.97491 A59 2.10022 0.00039 0.00204 0.00348 0.00552 2.10574 A60 2.20898 -0.00056 -0.00156 -0.00495 -0.00652 2.20247 D1 2.96355 0.00100 0.05423 0.16201 0.21624 -3.10340 D2 0.88176 0.00053 0.04976 0.15071 0.20048 1.08224 D3 -1.20685 0.00082 0.05199 0.15147 0.20346 -1.00339 D4 1.35885 0.00000 0.00362 0.01823 0.02184 1.38068 D5 -2.92478 0.00022 0.00557 0.02361 0.02919 -2.89559 D6 -0.79528 0.00015 0.00577 0.02248 0.02824 -0.76704 D7 -1.23450 0.00006 0.00766 0.04359 0.05118 -1.18332 D8 3.13316 0.00000 0.00569 0.04310 0.04883 -3.10119 D9 0.98439 -0.00006 0.00545 0.04275 0.04822 1.03261 D10 -2.41968 0.00015 -0.01494 0.01344 -0.00156 -2.42124 D11 -0.26898 0.00005 -0.02292 0.00656 -0.01630 -0.28528 D12 1.78875 0.00004 -0.01731 0.01104 -0.00627 1.78248 D13 1.95145 0.00013 0.02717 -0.00090 0.02632 1.97777 D14 -0.18630 0.00011 0.02386 -0.00259 0.02128 -0.16502 D15 -2.26539 0.00028 0.02967 0.00186 0.03160 -2.23379 D16 -0.66057 -0.00028 -0.01448 -0.17719 -0.18980 -0.85038 D17 2.53512 -0.00042 -0.01584 -0.17960 -0.19362 2.34150 D18 -2.90554 -0.00068 -0.01633 -0.03097 -0.04913 -2.95467 D19 0.29016 -0.00082 -0.01769 -0.03338 -0.05295 0.23721 D20 0.52932 -0.00038 -0.02112 -0.05486 -0.07597 0.45335 D21 -1.52756 -0.00004 -0.00964 -0.04713 -0.05680 -1.58435 D22 2.64081 -0.00024 -0.01880 -0.05377 -0.07259 2.56822 D23 -2.80786 -0.00046 -0.02983 -0.06433 -0.09413 -2.90199 D24 1.41845 -0.00012 -0.01835 -0.05660 -0.07496 1.34349 D25 -0.69637 -0.00032 -0.02751 -0.06324 -0.09075 -0.78713 D26 -0.18493 -0.00020 -0.00442 -0.01025 -0.01461 -0.19954 D27 2.97965 -0.00040 -0.01010 -0.01769 -0.02784 2.95181 D28 3.12063 -0.00010 0.00291 -0.00172 0.00131 3.12194 D29 0.00203 -0.00030 -0.00277 -0.00916 -0.01192 -0.00990 D30 -2.98718 0.00051 0.00221 0.02331 0.02556 -2.96162 D31 0.17320 0.00025 0.00733 0.01184 0.01916 0.19236 D32 -0.00208 0.00046 -0.00502 0.01609 0.01111 0.00903 D33 -3.12489 0.00019 0.00010 0.00462 0.00471 -3.12017 D34 3.13210 -0.00012 -0.00255 0.01275 0.01023 -3.14086 D35 -0.06721 0.00003 -0.00095 0.01540 0.01449 -0.05272 D36 0.16803 -0.00032 -0.00884 -0.08032 -0.08903 0.07900 D37 -3.03129 -0.00017 -0.00723 -0.07767 -0.08477 -3.11605 D38 -3.09172 -0.00006 0.00255 -0.00829 -0.00581 -3.09753 D39 0.02360 0.00018 0.00905 0.00030 0.00935 0.03295 D40 -0.12800 0.00012 0.00920 0.08400 0.09337 -0.03463 D41 2.98732 0.00037 0.01571 0.09259 0.10853 3.09585 D42 3.12746 -0.00002 -0.00782 -0.01689 -0.02460 3.10286 D43 0.04656 -0.00014 -0.00931 -0.01922 -0.02848 0.01808 D44 -3.14036 0.00041 -0.00164 0.03687 0.03515 -3.10520 D45 0.01677 0.00004 0.01064 0.00639 0.01703 0.03380 D46 0.00015 0.00020 -0.01199 0.00937 -0.00262 -0.00247 D47 3.12404 0.00036 0.00040 0.01455 0.01491 3.13895 D48 0.00121 -0.00040 0.01045 -0.01578 -0.00534 -0.00413 D49 3.12261 -0.00011 0.00498 -0.00333 0.00164 3.12425 D50 0.87157 -0.00002 0.01745 -0.04841 -0.03091 0.84067 D51 2.93247 0.00010 0.01805 -0.05130 -0.03335 2.89912 D52 -1.17065 -0.00005 0.01501 -0.04929 -0.03424 -1.20489 D53 2.98302 -0.00023 0.01633 -0.04778 -0.03138 2.95164 D54 -1.23927 -0.00010 0.01692 -0.05067 -0.03382 -1.27308 D55 0.94080 -0.00026 0.01388 -0.04865 -0.03471 0.90609 D56 -1.23602 -0.00012 0.01468 -0.04543 -0.03073 -1.26674 D57 0.82488 0.00000 0.01527 -0.04832 -0.03317 0.79171 D58 3.00494 -0.00015 0.01223 -0.04630 -0.03406 2.97089 D59 2.72764 -0.00012 0.01478 -0.00502 0.00973 2.73738 D60 0.61113 -0.00017 0.01287 -0.00788 0.00494 0.61607 D61 -1.37347 -0.00025 0.01429 -0.00794 0.00631 -1.36716 D62 -1.46687 0.00014 0.00199 -0.01128 -0.00927 -1.47614 D63 2.69980 0.00008 0.00008 -0.01413 -0.01407 2.68574 D64 0.71520 0.00000 0.00150 -0.01420 -0.01269 0.70250 D65 0.64003 0.00010 0.01037 -0.00622 0.00418 0.64420 D66 -1.47648 0.00005 0.00846 -0.00908 -0.00062 -1.47710 D67 2.82210 -0.00003 0.00988 -0.00914 0.00075 2.82285 D68 -1.43314 -0.00020 -0.01532 -0.00095 -0.01624 -1.44938 D69 0.55806 -0.00011 -0.01396 -0.00152 -0.01545 0.54261 D70 2.63492 -0.00003 -0.01184 0.00173 -0.01009 2.62483 D71 2.74332 -0.00007 -0.01201 0.00787 -0.00416 2.73916 D72 -1.54866 0.00003 -0.01065 0.00730 -0.00337 -1.55204 D73 0.52819 0.00011 -0.00853 0.01055 0.00199 0.53018 D74 0.58856 -0.00017 -0.01449 -0.00017 -0.01464 0.57393 D75 2.57977 -0.00007 -0.01313 -0.00074 -0.01385 2.56592 D76 -1.62656 0.00001 -0.01101 0.00251 -0.00849 -1.63505 D77 -0.77537 -0.00028 -0.00527 -0.00571 -0.01099 -0.78635 D78 -2.82868 0.00000 -0.00387 -0.00133 -0.00519 -2.83387 D79 1.37301 -0.00019 -0.00625 -0.00612 -0.01236 1.36065 D80 1.36276 -0.00027 -0.00150 -0.00054 -0.00203 1.36073 D81 -0.69056 0.00001 -0.00010 0.00384 0.00377 -0.68678 D82 -2.77205 -0.00019 -0.00248 -0.00095 -0.00340 -2.77545 D83 -2.93490 -0.00020 -0.00541 -0.00368 -0.00909 -2.94399 D84 1.29497 0.00008 -0.00401 0.00071 -0.00330 1.29168 D85 -0.78652 -0.00011 -0.00639 -0.00409 -0.01046 -0.79699 D86 -0.00143 0.00008 0.00917 0.00030 0.00947 0.00804 D87 -3.12757 -0.00006 -0.00166 -0.00416 -0.00583 -3.13340 D88 -3.12170 -0.00013 0.00386 -0.00686 -0.00292 -3.12462 D89 0.03535 -0.00028 -0.00698 -0.01131 -0.01822 0.01712 D90 -0.01956 -0.00039 -0.00349 -0.02914 -0.03265 -0.05221 D91 3.10286 -0.00020 0.00995 -0.02355 -0.01366 3.08920 D92 3.10588 -0.00001 -0.01626 0.00247 -0.01379 3.09209 D93 -0.05489 0.00018 -0.00282 0.00806 0.00520 -0.04969 Item Value Threshold Converged? Maximum Force 0.002810 0.002500 NO RMS Force 0.000497 0.001667 YES Maximum Displacement 0.439022 0.010000 NO RMS Displacement 0.077523 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.594021 0.000000 3 O 4.836984 2.699887 0.000000 4 O 2.689369 3.603772 3.045038 0.000000 5 O 6.969531 7.207252 8.820499 6.426525 0.000000 6 N 3.479400 7.315811 7.586044 4.742974 4.644212 7 N 4.335245 3.241482 4.323150 2.327911 4.603833 8 N 2.965858 5.146224 5.652392 2.812311 4.075572 9 N 5.014017 6.888026 7.899059 5.151054 2.301785 10 N 6.195206 4.593111 6.366985 4.560769 3.067251 11 C 1.424211 4.528641 3.778928 2.429548 7.291678 12 C 3.901366 2.486657 2.893676 1.418627 6.011829 13 C 2.391299 3.646125 2.450063 1.444858 7.479933 14 C 4.193757 1.402930 2.380298 2.356904 6.659737 15 C 3.774480 2.445167 1.414613 2.382060 7.893140 16 C 3.747889 6.377373 7.012868 4.168634 3.474779 17 C 3.979437 4.358459 5.355214 2.831957 3.600762 18 C 5.770927 6.372043 7.767859 5.260948 1.218527 19 C 5.269836 5.033365 6.475071 4.166194 2.386583 20 C 5.709971 3.492203 5.155873 3.664029 4.276588 21 H 0.970484 6.241727 5.649735 3.585237 7.043370 22 H 5.996157 0.970508 3.649957 4.057917 6.603467 23 H 4.945697 3.627525 0.969784 3.533193 9.605998 24 H 3.100974 7.457439 7.384763 4.486108 5.364746 25 H 4.455281 8.219963 8.588739 5.717041 4.600904 26 H 2.004844 5.085929 5.115012 2.224317 5.094031 27 H 2.087393 5.094974 4.023107 3.372894 8.310296 28 H 2.084010 4.173416 4.098927 2.789107 6.675880 29 H 4.759193 2.614033 2.770625 2.087485 6.637889 30 H 2.713600 4.430531 2.564449 2.055086 8.359654 31 H 3.936437 2.074067 3.316206 2.736754 6.114797 32 H 4.063984 2.887800 2.088235 3.311496 8.434376 33 H 6.429489 3.211230 4.997420 4.118517 5.197856 6 7 8 9 10 6 N 0.000000 7 N 4.812406 0.000000 8 N 2.332368 2.486912 0.000000 9 N 2.343210 4.090803 2.380232 0.000000 10 N 5.480035 2.257048 3.572632 3.768125 0.000000 11 C 4.496923 4.106867 3.456429 5.616883 6.090841 12 C 5.427263 1.452431 3.177872 5.234813 3.635052 13 C 5.312891 3.495082 3.719343 6.069654 5.704600 14 C 6.069763 2.517855 3.974354 5.943559 4.348421 15 C 6.451552 3.679257 4.622087 6.837224 5.745038 16 C 1.405972 3.658430 1.380526 1.292689 4.082731 17 C 3.577632 1.374008 1.371643 2.732103 2.263276 18 C 3.670442 3.608481 2.858705 1.423436 2.589626 19 C 4.121260 2.217738 2.419683 2.423788 1.383764 20 C 5.759756 1.397665 3.547118 4.497325 1.305920 21 H 3.183630 4.978103 3.268202 4.973487 6.644540 22 H 7.267790 3.106631 5.093000 6.550575 3.994005 23 H 7.979631 5.136965 6.212709 8.528073 7.252245 24 H 1.019405 4.937895 2.532592 3.095638 5.884799 25 H 1.017728 5.607096 3.186959 2.407000 5.970317 26 H 2.521730 2.806743 1.019654 3.290286 4.365235 27 H 5.299796 5.148025 4.517537 6.596334 7.137486 28 H 4.324001 3.834516 3.207414 5.149477 5.582233 29 H 6.339078 2.076585 4.085211 6.054215 3.983851 30 H 5.886819 4.324384 4.481452 6.855899 6.573533 31 H 5.487464 2.624289 3.560305 5.342466 4.193376 32 H 6.840992 4.521395 5.218203 7.338754 6.457827 33 H 6.799289 2.159873 4.539221 5.575408 2.131625 11 12 13 14 15 11 C 0.000000 12 C 3.373838 0.000000 13 C 1.531620 2.354042 0.000000 14 C 3.183365 1.547422 2.370226 0.000000 15 C 2.572344 2.378842 1.541565 1.533631 0.000000 16 C 4.465936 4.531244 4.990921 5.256070 5.926988 17 C 4.093983 2.552711 3.952622 3.447178 4.473034 18 C 6.118568 4.964534 6.307842 5.671929 6.814860 19 C 5.391171 3.635421 5.289303 4.410957 5.639812 20 C 5.429191 2.531898 4.783498 3.306936 4.683906 21 H 1.953842 4.695736 3.237019 4.856576 4.492065 22 H 5.021662 2.801738 4.300910 1.934143 3.261698 23 H 3.913640 3.689003 2.676728 3.231654 1.951097 24 H 4.327913 5.377279 5.051847 6.149771 6.350525 25 H 5.497050 6.345521 6.329047 7.014461 7.455657 26 H 2.637274 3.015579 2.953472 3.775775 4.088002 27 H 1.100155 4.292550 2.165934 3.867993 2.926196 28 H 1.100439 3.341387 2.169441 2.890641 2.718304 29 H 4.249138 1.096323 2.979179 2.173123 2.812492 30 H 2.161134 3.116355 1.095869 3.292946 2.188680 31 H 2.938036 2.157981 2.687160 1.100369 2.150651 32 H 2.678226 3.356567 2.208961 2.195554 1.100247 33 H 5.998999 2.807736 5.145561 3.425900 4.788288 16 17 18 19 20 16 C 0.000000 17 C 2.325967 0.000000 18 C 2.377772 2.464723 0.000000 19 C 2.717211 1.381942 1.467956 0.000000 20 C 4.449085 2.194402 3.580807 2.136553 0.000000 21 H 3.733431 4.424605 5.890199 5.602175 6.303545 22 H 6.213383 4.145763 5.882488 4.571510 3.031455 23 H 7.552281 6.078833 8.513918 7.271189 6.057331 24 H 2.024595 3.844428 4.333339 4.586983 6.006649 25 H 1.983918 4.300584 3.827846 4.589287 6.422156 26 H 2.106332 2.103205 3.877530 3.348574 4.084149 27 H 5.435912 5.182388 7.152684 6.460093 6.442169 28 H 4.135660 3.724579 5.563245 4.884335 5.036341 29 H 5.415987 3.343685 5.661589 4.260753 2.737585 30 H 5.713217 4.804220 7.168734 6.164593 5.606616 31 H 4.699319 3.159656 5.144188 4.051410 3.421175 32 H 6.425797 5.177876 7.380470 6.300497 5.481134 33 H 5.512466 3.222485 4.609260 3.193270 1.081713 21 22 23 24 25 21 H 0.000000 22 H 6.575630 0.000000 23 H 5.742094 4.585792 0.000000 24 H 2.910631 7.523300 7.692399 0.000000 25 H 4.084367 8.106917 8.993457 1.657325 0.000000 26 H 2.459882 5.222476 5.553553 2.397523 3.502322 27 H 2.342812 5.675353 3.930054 5.099364 6.264440 28 H 2.310853 4.501930 4.416370 4.409730 5.290604 29 H 5.621382 3.006015 3.580936 6.209455 7.232130 30 H 3.592244 5.178976 2.432647 5.454719 6.888952 31 H 4.415751 2.224240 4.060629 5.715157 6.400639 32 H 4.608184 3.654118 2.334531 6.806497 7.836189 33 H 7.093110 2.740043 5.933657 6.996288 7.486923 26 27 28 29 30 26 H 0.000000 27 H 3.683430 0.000000 28 H 2.657495 1.777457 0.000000 29 H 3.926634 5.081135 4.347393 0.000000 30 H 3.610108 2.442976 3.067879 3.465676 0.000000 31 H 3.470246 3.650558 2.289177 3.047588 3.751001 32 H 4.675383 2.679792 2.674922 3.868615 2.785119 33 H 4.963436 6.945455 5.655466 2.640834 5.897451 31 32 33 31 H 0.000000 32 H 2.426400 0.000000 33 H 3.780479 5.604284 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.965011 2.981452 -0.062319 2 8 0 -2.633400 -2.255324 0.979661 3 8 0 -4.248483 -0.557707 -0.361606 4 8 0 -1.474058 0.516653 -1.010125 5 8 0 4.496307 -1.310196 0.512239 6 7 0 2.510643 2.862200 0.046458 7 7 0 0.020405 -1.210765 -0.560930 8 7 0 1.195659 0.957884 -0.243952 9 7 0 3.517510 0.755137 0.239168 10 7 0 1.792096 -2.564450 -0.210338 11 6 0 -1.891009 2.202576 0.688850 12 6 0 -1.384342 -0.852546 -0.649919 13 6 0 -2.517440 1.172961 -0.256317 14 6 0 -2.152407 -0.970039 0.688283 15 6 0 -3.279039 0.047753 0.471897 16 6 0 2.458607 1.457874 0.002671 17 6 0 1.104252 -0.409823 -0.293228 18 6 0 3.494485 -0.668072 0.249869 19 6 0 2.183626 -1.244317 -0.073376 20 6 0 0.519512 -2.514821 -0.499288 21 1 0 -0.543460 3.610041 0.545144 22 1 0 -1.890788 -2.779250 1.320122 23 1 0 -4.949157 0.089708 -0.535934 24 1 0 2.042575 3.290040 -0.751696 25 1 0 3.485424 3.154666 0.052410 26 1 0 0.403454 1.567326 -0.445659 27 1 0 -2.679216 2.837509 1.120048 28 1 0 -1.382168 1.689444 1.518755 29 1 0 -1.857700 -1.498089 -1.399006 30 1 0 -3.165343 1.683648 -0.977669 31 1 0 -1.497512 -0.596643 1.489844 32 1 0 -3.715516 0.384952 1.423910 33 1 0 -0.125104 -3.361706 -0.692573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5702438 0.2678174 0.1939499 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1691.4394269612 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71511508 A.U. after 13 cycles Convg = 0.4499D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002924251 RMS 0.000617209 Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.76D-01 RLast= 5.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00307 0.00375 0.00562 0.00755 0.01017 Eigenvalues --- 0.01339 0.01491 0.01555 0.01890 0.02276 Eigenvalues --- 0.02349 0.02376 0.02510 0.02693 0.02865 Eigenvalues --- 0.02964 0.03004 0.03241 0.03374 0.03797 Eigenvalues --- 0.04122 0.04498 0.04920 0.05322 0.05513 Eigenvalues --- 0.05617 0.05728 0.05869 0.05997 0.06237 Eigenvalues --- 0.07089 0.07471 0.07917 0.08402 0.10016 Eigenvalues --- 0.11610 0.12764 0.14037 0.15580 0.15753 Eigenvalues --- 0.15947 0.16005 0.16043 0.16310 0.16374 Eigenvalues --- 0.16569 0.17626 0.19556 0.20228 0.22515 Eigenvalues --- 0.23401 0.23772 0.24776 0.24946 0.25063 Eigenvalues --- 0.25154 0.25317 0.25519 0.27322 0.27733 Eigenvalues --- 0.30062 0.33921 0.34101 0.34300 0.34367 Eigenvalues --- 0.34514 0.34618 0.35944 0.38810 0.39488 Eigenvalues --- 0.40181 0.40593 0.41546 0.41849 0.44361 Eigenvalues --- 0.45668 0.47373 0.51309 0.51329 0.51428 Eigenvalues --- 0.51738 0.52858 0.54204 0.55917 0.58145 Eigenvalues --- 0.59938 0.60667 0.61149 0.62690 0.64551 Eigenvalues --- 0.70294 0.73451 0.982861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.439 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02272964 RMS(Int)= 0.00032024 Iteration 2 RMS(Cart)= 0.00034420 RMS(Int)= 0.00015451 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69137 0.00183 0.00000 0.00362 0.00362 2.69499 R2 1.83395 0.00035 0.00000 0.00093 0.00093 1.83488 R3 2.65115 0.00050 0.00000 0.00065 0.00065 2.65180 R4 1.83399 -0.00002 0.00000 0.00009 0.00009 1.83409 R5 2.67323 0.00024 0.00000 0.00256 0.00256 2.67580 R6 1.83263 -0.00006 0.00000 0.00005 0.00005 1.83268 R7 2.68082 -0.00063 0.00000 0.00081 0.00081 2.68162 R8 2.73039 -0.00075 0.00000 -0.00123 -0.00123 2.72915 R9 2.30268 0.00049 0.00000 0.00113 0.00113 2.30381 R10 2.65690 -0.00292 0.00000 -0.00834 -0.00834 2.64856 R11 1.92640 -0.00116 0.00000 -0.00425 -0.00425 1.92214 R12 1.92323 -0.00130 0.00000 -0.00427 -0.00427 1.91896 R13 2.74470 0.00081 0.00000 0.00160 0.00160 2.74630 R14 2.59650 -0.00129 0.00000 -0.00291 -0.00290 2.59360 R15 2.64120 -0.00057 0.00000 -0.00278 -0.00278 2.63842 R16 2.60882 0.00031 0.00000 -0.00043 -0.00043 2.60838 R17 2.59203 -0.00109 0.00000 -0.00195 -0.00195 2.59008 R18 1.92687 0.00019 0.00000 -0.00100 -0.00100 1.92587 R19 2.44283 0.00069 0.00000 0.00121 0.00121 2.44404 R20 2.68990 -0.00043 0.00000 -0.00204 -0.00204 2.68787 R21 2.61494 0.00014 0.00000 -0.00209 -0.00210 2.61284 R22 2.46783 -0.00001 0.00000 0.00137 0.00137 2.46920 R23 2.89434 -0.00061 0.00000 0.00031 0.00031 2.89465 R24 2.07899 0.00000 0.00000 -0.00028 -0.00028 2.07871 R25 2.07953 -0.00008 0.00000 -0.00054 -0.00054 2.07899 R26 2.92420 -0.00059 0.00000 -0.00132 -0.00132 2.92288 R27 2.07175 0.00007 0.00000 -0.00022 -0.00022 2.07153 R28 2.91313 0.00113 0.00000 0.00064 0.00064 2.91378 R29 2.07089 0.00007 0.00000 -0.00003 -0.00003 2.07086 R30 2.89814 0.00022 0.00000 -0.00151 -0.00151 2.89663 R31 2.07940 -0.00007 0.00000 -0.00009 -0.00009 2.07931 R32 2.07917 -0.00017 0.00000 -0.00037 -0.00037 2.07880 R33 2.61149 -0.00090 0.00000 -0.00044 -0.00044 2.61105 R34 2.77403 0.00052 0.00000 -0.00273 -0.00273 2.77131 R35 2.04414 0.00072 0.00000 -0.00061 -0.00061 2.04353 A1 1.88231 0.00106 0.00000 0.00094 0.00094 1.88325 A2 1.88084 0.00039 0.00000 0.00019 0.00019 1.88103 A3 1.89160 0.00013 0.00000 -0.00139 -0.00139 1.89020 A4 1.93009 0.00010 0.00000 -0.00070 -0.00070 1.92939 A5 1.95824 0.00193 0.00000 0.02724 0.02644 1.98469 A6 1.89934 -0.00066 0.00000 0.02170 0.02086 1.92020 A7 1.90049 0.00165 0.00000 0.03691 0.03550 1.93598 A8 2.25376 -0.00237 0.00000 -0.00665 -0.00666 2.24709 A9 2.18731 0.00216 0.00000 0.00418 0.00414 2.19145 A10 1.82720 0.00016 0.00000 0.00044 0.00044 1.82763 A11 2.01365 -0.00043 0.00000 -0.00065 -0.00066 2.01299 A12 2.12897 0.00049 0.00000 0.00181 0.00181 2.13077 A13 2.13779 -0.00002 0.00000 -0.00158 -0.00159 2.13620 A14 2.13136 -0.00024 0.00000 -0.00123 -0.00123 2.13013 A15 1.83524 0.00023 0.00000 0.00079 0.00079 1.83603 A16 1.88397 0.00021 0.00000 0.00357 0.00356 1.88753 A17 1.93577 0.00062 0.00000 -0.00146 -0.00146 1.93431 A18 1.93064 -0.00033 0.00000 0.00070 0.00069 1.93133 A19 1.91432 -0.00127 0.00000 -0.00751 -0.00750 1.90682 A20 1.91883 0.00050 0.00000 0.00290 0.00289 1.92172 A21 1.88054 0.00025 0.00000 0.00170 0.00170 1.88224 A22 1.89100 -0.00022 0.00000 0.00203 0.00203 1.89303 A23 1.83535 0.00069 0.00000 0.00055 0.00055 1.83590 A24 1.94713 -0.00047 0.00000 -0.00296 -0.00296 1.94417 A25 1.99144 -0.00078 0.00000 -0.00275 -0.00275 1.98869 A26 1.89044 0.00055 0.00000 0.00026 0.00026 1.89071 A27 1.90908 0.00019 0.00000 0.00270 0.00270 1.91178 A28 1.90917 0.00047 0.00000 0.00601 0.00601 1.91519 A29 1.84592 -0.00029 0.00000 0.00012 0.00012 1.84603 A30 1.87046 -0.00022 0.00000 -0.00278 -0.00278 1.86769 A31 1.98365 -0.00014 0.00000 -0.00089 -0.00090 1.98276 A32 1.91213 -0.00018 0.00000 -0.00140 -0.00140 1.91073 A33 1.93800 0.00036 0.00000 -0.00096 -0.00097 1.93703 A34 2.00352 0.00010 0.00000 -0.00039 -0.00039 2.00313 A35 1.96648 0.00037 0.00000 0.00149 0.00149 1.96797 A36 1.94297 -0.00001 0.00000 0.00017 0.00017 1.94313 A37 1.76422 -0.00039 0.00000 0.00023 0.00023 1.76445 A38 1.88471 -0.00004 0.00000 -0.00110 -0.00110 1.88361 A39 1.89103 -0.00008 0.00000 -0.00048 -0.00049 1.89055 A40 1.95265 0.00017 0.00000 -0.00083 -0.00083 1.95182 A41 1.87814 -0.00029 0.00000 -0.00143 -0.00143 1.87671 A42 1.94887 -0.00004 0.00000 -0.00075 -0.00075 1.94812 A43 1.76005 -0.00003 0.00000 -0.00022 -0.00022 1.75982 A44 1.96171 0.00015 0.00000 0.00328 0.00328 1.96499 A45 1.95275 0.00001 0.00000 -0.00020 -0.00020 1.95255 A46 1.98359 -0.00053 0.00000 -0.00173 -0.00174 1.98186 A47 2.10247 0.00034 0.00000 0.00163 0.00163 2.10410 A48 2.19590 0.00019 0.00000 0.00028 0.00028 2.19618 A49 2.26636 -0.00133 0.00000 -0.00175 -0.00177 2.26459 A50 1.87036 0.00070 0.00000 0.00131 0.00131 1.87167 A51 2.14642 0.00063 0.00000 0.00051 0.00050 2.14692 A52 2.11204 0.00040 0.00000 0.00036 0.00034 2.11238 A53 2.18306 -0.00014 0.00000 -0.00146 -0.00148 2.18159 A54 1.98808 -0.00026 0.00000 0.00113 0.00112 1.98919 A55 1.91702 -0.00065 0.00000 -0.00155 -0.00156 1.91546 A56 2.27701 0.00055 0.00000 0.00178 0.00178 2.27879 A57 2.08916 0.00011 0.00000 -0.00023 -0.00022 2.08893 A58 1.97491 -0.00044 0.00000 -0.00097 -0.00097 1.97393 A59 2.10574 0.00012 0.00000 0.00233 0.00232 2.10805 A60 2.20247 0.00031 0.00000 -0.00145 -0.00146 2.20100 D1 -3.10340 0.00001 0.00000 0.03144 0.03144 -3.07196 D2 1.08224 0.00106 0.00000 0.03926 0.03926 1.12150 D3 -1.00339 0.00055 0.00000 0.03763 0.03763 -0.96576 D4 1.38068 0.00020 0.00000 0.00723 0.00723 1.38791 D5 -2.89559 0.00002 0.00000 0.00831 0.00831 -2.88728 D6 -0.76704 0.00018 0.00000 0.00887 0.00887 -0.75817 D7 -1.18332 -0.00028 0.00000 -0.01968 -0.01968 -1.20300 D8 -3.10119 -0.00018 0.00000 -0.01825 -0.01825 -3.11944 D9 1.03261 0.00003 0.00000 -0.01654 -0.01654 1.01607 D10 -2.42124 0.00087 0.00000 0.00356 0.00356 -2.41768 D11 -0.28528 0.00021 0.00000 0.00171 0.00171 -0.28357 D12 1.78248 0.00061 0.00000 0.00372 0.00372 1.78620 D13 1.97777 -0.00034 0.00000 0.00062 0.00063 1.97839 D14 -0.16502 -0.00027 0.00000 -0.00177 -0.00177 -0.16679 D15 -2.23379 -0.00043 0.00000 0.00065 0.00065 -2.23315 D16 -0.85038 0.00105 0.00000 0.04643 0.04697 -0.80341 D17 2.34150 0.00114 0.00000 0.04278 0.04331 2.38482 D18 -2.95467 -0.00180 0.00000 -0.03185 -0.03238 -2.98704 D19 0.23721 -0.00172 0.00000 -0.03550 -0.03603 0.20118 D20 0.45335 0.00082 0.00000 0.02150 0.02150 0.47485 D21 -1.58435 0.00058 0.00000 0.02110 0.02109 -1.56326 D22 2.56822 0.00045 0.00000 0.01928 0.01927 2.58749 D23 -2.90199 0.00051 0.00000 0.00729 0.00730 -2.89469 D24 1.34349 0.00026 0.00000 0.00689 0.00689 1.35038 D25 -0.78713 0.00013 0.00000 0.00507 0.00507 -0.78205 D26 -0.19954 0.00045 0.00000 -0.00257 -0.00254 -0.20208 D27 2.95181 0.00041 0.00000 -0.01017 -0.01013 2.94168 D28 3.12194 0.00045 0.00000 0.00882 0.00881 3.13075 D29 -0.00990 0.00040 0.00000 0.00121 0.00121 -0.00868 D30 -2.96162 0.00006 0.00000 0.00927 0.00932 -2.95230 D31 0.19236 0.00049 0.00000 0.01690 0.01694 0.20930 D32 0.00903 -0.00053 0.00000 -0.00298 -0.00298 0.00605 D33 -3.12017 -0.00011 0.00000 0.00465 0.00464 -3.11553 D34 -3.14086 0.00015 0.00000 -0.00547 -0.00547 3.13686 D35 -0.05272 0.00006 0.00000 -0.00155 -0.00155 -0.05426 D36 0.07900 -0.00042 0.00000 0.00058 0.00059 0.07959 D37 -3.11605 -0.00051 0.00000 0.00450 0.00451 -3.11154 D38 -3.09753 -0.00003 0.00000 -0.00195 -0.00194 -3.09947 D39 0.03295 0.00001 0.00000 0.00671 0.00671 0.03966 D40 -0.03463 0.00057 0.00000 -0.00787 -0.00785 -0.04248 D41 3.09585 0.00061 0.00000 0.00079 0.00080 3.09664 D42 3.10286 -0.00032 0.00000 -0.00095 -0.00094 3.10192 D43 0.01808 -0.00020 0.00000 -0.00502 -0.00502 0.01306 D44 -3.10520 -0.00022 0.00000 -0.00452 -0.00454 -3.10974 D45 0.03380 0.00023 0.00000 0.00611 0.00611 0.03992 D46 -0.00247 -0.00013 0.00000 -0.00248 -0.00249 -0.00495 D47 3.13895 -0.00043 0.00000 -0.00350 -0.00350 3.13545 D48 -0.00413 0.00041 0.00000 0.00338 0.00339 -0.00075 D49 3.12425 -0.00004 0.00000 -0.00472 -0.00469 3.11957 D50 0.84067 0.00002 0.00000 0.00938 0.00938 0.85005 D51 2.89912 -0.00011 0.00000 0.01308 0.01308 2.91220 D52 -1.20489 0.00013 0.00000 0.01006 0.01006 -1.19482 D53 2.95164 0.00016 0.00000 0.00534 0.00534 2.95698 D54 -1.27308 0.00002 0.00000 0.00903 0.00903 -1.26405 D55 0.90609 0.00026 0.00000 0.00601 0.00602 0.91211 D56 -1.26674 -0.00000 0.00000 0.00462 0.00461 -1.26213 D57 0.79171 -0.00014 0.00000 0.00831 0.00831 0.80002 D58 2.97089 0.00010 0.00000 0.00529 0.00529 2.97618 D59 2.73738 0.00009 0.00000 0.00109 0.00109 2.73846 D60 0.61607 -0.00016 0.00000 -0.00067 -0.00067 0.61540 D61 -1.36716 0.00012 0.00000 0.00016 0.00016 -1.36701 D62 -1.47614 -0.00016 0.00000 0.00242 0.00242 -1.47372 D63 2.68574 -0.00041 0.00000 0.00066 0.00066 2.68640 D64 0.70250 -0.00014 0.00000 0.00149 0.00149 0.70400 D65 0.64420 0.00015 0.00000 0.00287 0.00287 0.64708 D66 -1.47710 -0.00009 0.00000 0.00111 0.00111 -1.47599 D67 2.82285 0.00018 0.00000 0.00194 0.00194 2.82479 D68 -1.44938 0.00036 0.00000 0.00325 0.00325 -1.44613 D69 0.54261 0.00009 0.00000 0.00117 0.00117 0.54379 D70 2.62483 0.00016 0.00000 0.00229 0.00229 2.62712 D71 2.73916 0.00006 0.00000 -0.00375 -0.00375 2.73541 D72 -1.55204 -0.00021 0.00000 -0.00582 -0.00582 -1.55786 D73 0.53018 -0.00015 0.00000 -0.00471 -0.00471 0.52548 D74 0.57393 0.00012 0.00000 -0.00045 -0.00045 0.57347 D75 2.56592 -0.00016 0.00000 -0.00253 -0.00253 2.56339 D76 -1.63505 -0.00009 0.00000 -0.00141 -0.00141 -1.63646 D77 -0.78635 0.00027 0.00000 -0.00212 -0.00212 -0.78847 D78 -2.83387 0.00020 0.00000 -0.00055 -0.00055 -2.83442 D79 1.36065 0.00003 0.00000 -0.00417 -0.00417 1.35648 D80 1.36073 0.00033 0.00000 -0.00169 -0.00169 1.35904 D81 -0.68678 0.00026 0.00000 -0.00012 -0.00012 -0.68691 D82 -2.77545 0.00009 0.00000 -0.00374 -0.00374 -2.77919 D83 -2.94399 0.00009 0.00000 -0.00299 -0.00299 -2.94698 D84 1.29168 0.00001 0.00000 -0.00142 -0.00142 1.29026 D85 -0.79699 -0.00015 0.00000 -0.00504 -0.00504 -0.80202 D86 0.00804 -0.00019 0.00000 0.00072 0.00073 0.00877 D87 -3.13340 0.00007 0.00000 0.00161 0.00161 -3.13179 D88 -3.12462 -0.00021 0.00000 -0.00622 -0.00622 -3.13084 D89 0.01712 0.00005 0.00000 -0.00533 -0.00533 0.01179 D90 -0.05221 0.00062 0.00000 0.01108 0.01108 -0.04113 D91 3.08920 0.00030 0.00000 0.00999 0.00998 3.09918 D92 3.09209 0.00015 0.00000 -0.00006 -0.00006 3.09203 D93 -0.04969 -0.00017 0.00000 -0.00115 -0.00116 -0.05085 Item Value Threshold Converged? Maximum Force 0.002924 0.002500 NO RMS Force 0.000617 0.001667 YES Maximum Displacement 0.116868 0.010000 NO RMS Displacement 0.022809 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.607451 0.000000 3 O 4.841461 2.700869 0.000000 4 O 2.705948 3.604376 3.043261 0.000000 5 O 6.981321 7.186584 8.808529 6.425102 0.000000 6 N 3.460378 7.274116 7.554945 4.731321 4.641804 7 N 4.359372 3.237644 4.321026 2.330652 4.601873 8 N 2.974569 5.116136 5.632202 2.808258 4.075149 9 N 5.016797 6.858354 7.880579 5.147895 2.301548 10 N 6.215989 4.587816 6.364463 4.561655 3.065579 11 C 1.426128 4.531449 3.778842 2.434314 7.279700 12 C 3.919450 2.486028 2.891221 1.419054 6.007910 13 C 2.396042 3.646786 2.450768 1.444207 7.467899 14 C 4.207138 1.403272 2.379472 2.357164 6.641738 15 C 3.779891 2.445977 1.415970 2.381931 7.875768 16 C 3.746006 6.344090 6.990591 4.163446 3.474749 17 C 3.998854 4.340491 5.344846 2.832293 3.599477 18 C 5.780704 6.347510 7.753418 5.258827 1.219126 19 C 5.287750 5.017344 6.466883 4.167112 2.384882 20 C 5.733334 3.494347 5.156461 3.665523 4.275815 21 H 0.970977 6.243032 5.653688 3.592227 7.027687 22 H 6.011023 0.970557 3.651510 4.060484 6.581242 23 H 4.953617 3.624330 0.969812 3.541608 9.600012 24 H 3.031508 7.409711 7.340103 4.464253 5.386749 25 H 4.425392 8.181140 8.560090 5.712453 4.616155 26 H 2.010998 5.054107 5.091007 2.216335 5.093109 27 H 2.087922 5.087840 4.011300 3.372874 8.298227 28 H 2.085941 4.182115 4.104788 2.794708 6.654143 29 H 4.774312 2.616612 2.768595 2.085712 6.640226 30 H 2.712514 4.430123 2.563423 2.052466 8.351927 31 H 3.949339 2.074444 3.315934 2.736033 6.087730 32 H 4.068374 2.886572 2.088746 3.313019 8.411409 33 H 6.455923 3.232821 5.007626 4.121931 5.195860 6 7 8 9 10 6 N 0.000000 7 N 4.803798 0.000000 8 N 2.327147 2.483557 0.000000 9 N 2.340964 4.088613 2.380762 0.000000 10 N 5.472652 2.255675 3.569693 3.766145 0.000000 11 C 4.451244 4.113258 3.432125 5.592342 6.092599 12 C 5.410361 1.453279 3.167230 5.227428 3.635622 13 C 5.280259 3.495152 3.698610 6.050437 5.701731 14 C 6.028499 2.515724 3.943529 5.915477 4.344468 15 C 6.409254 3.678018 4.593310 6.809977 5.741351 16 C 1.401557 3.655080 1.380297 1.293330 4.080017 17 C 3.571188 1.372472 1.370609 2.731266 2.260941 18 C 3.665903 3.606281 2.857449 1.422357 2.588366 19 C 4.115442 2.217386 2.418897 2.422550 1.382655 20 C 5.751747 1.396194 3.543791 4.495932 1.306644 21 H 3.134822 4.983356 3.250944 4.947058 6.642445 22 H 7.224577 3.105471 5.062299 6.518721 3.990727 23 H 7.957127 5.141868 6.201667 8.517176 7.254888 24 H 1.017153 4.935742 2.532188 3.115685 5.895447 25 H 1.015470 5.611988 3.192247 2.420847 5.981003 26 H 2.518562 2.801320 1.019125 3.291001 4.360658 27 H 5.258877 5.150017 4.495581 6.573433 7.136130 28 H 4.255149 3.841526 3.165918 5.107837 5.582923 29 H 6.330891 2.077423 4.082450 6.055136 3.987663 30 H 5.865400 4.323856 4.469848 6.844435 6.571033 31 H 5.431551 2.620410 3.516523 5.300797 4.185720 32 H 6.788629 4.520232 5.183748 7.303419 6.452617 33 H 6.791171 2.159671 4.536096 5.573482 2.131222 11 12 13 14 15 11 C 0.000000 12 C 3.378193 0.000000 13 C 1.531782 2.353287 0.000000 14 C 3.186167 1.546723 2.369655 0.000000 15 C 2.572012 2.377908 1.541905 1.532833 0.000000 16 C 4.434340 4.520932 4.967298 5.223149 5.894726 17 C 4.088137 2.548050 3.943587 3.430025 4.458699 18 C 6.102528 4.959105 6.293176 5.649536 6.793752 19 C 5.385503 3.633514 5.281479 4.396883 5.627537 20 C 5.436454 2.534058 4.784462 3.309927 4.685984 21 H 1.956519 4.700418 3.240871 4.858057 4.493917 22 H 5.023462 2.804600 4.301154 1.934607 3.261360 23 H 3.916569 3.693577 2.685271 3.230635 1.951384 24 H 4.243043 5.358054 4.995974 6.097645 6.289116 25 H 5.441694 6.338487 6.295522 6.975151 7.411731 26 H 2.606198 3.001153 2.927408 3.742077 4.054933 27 H 1.100007 4.289914 2.160455 3.862079 2.915169 28 H 1.100152 3.348849 2.171479 2.899127 2.723474 29 H 4.252141 1.096204 2.978225 2.174407 2.812863 30 H 2.160240 3.113970 1.095852 3.291266 2.188273 31 H 2.940514 2.156511 2.685279 1.100324 2.149558 32 H 2.679536 3.355978 2.211444 2.194555 1.100054 33 H 6.014417 2.814786 5.153758 3.443938 4.802708 16 17 18 19 20 16 C 0.000000 17 C 2.324417 0.000000 18 C 2.376562 2.463104 0.000000 19 C 2.715862 1.381710 1.466513 0.000000 20 C 4.446347 2.192390 3.580075 2.136870 0.000000 21 H 3.702111 4.420541 5.872063 5.594812 6.307389 22 H 6.178461 4.127783 5.856140 4.554851 3.038467 23 H 7.538404 6.076475 8.506213 7.269683 6.062850 24 H 2.036084 3.848054 4.352104 4.599616 6.011226 25 H 1.992485 4.308064 3.841269 4.600561 6.430715 26 H 2.106705 2.100928 3.875755 3.346713 4.078471 27 H 5.407245 5.175149 7.136481 6.452859 6.444855 28 H 4.083837 3.711318 5.535324 4.871766 5.046134 29 H 5.414416 3.344077 5.663575 4.264314 2.740058 30 H 5.699100 4.799145 7.159590 6.160106 5.605918 31 H 4.651675 3.134469 5.110621 4.029212 3.423384 32 H 6.385126 5.160897 7.353013 6.284523 5.483382 33 H 5.509580 3.220709 4.607746 3.192782 1.081392 21 22 23 24 25 21 H 0.000000 22 H 6.574578 0.000000 23 H 5.752879 4.583288 0.000000 24 H 2.802616 7.477964 7.654304 0.000000 25 H 4.017325 8.067045 8.971534 1.674372 0.000000 26 H 2.443912 5.191051 5.539744 2.385899 3.504815 27 H 2.358355 5.667724 3.918649 5.014971 6.208687 28 H 2.301074 4.508193 4.422241 4.305088 5.210163 29 H 5.625792 3.013911 3.586693 6.204230 7.237803 30 H 3.599186 5.178767 2.443718 5.410674 6.867255 31 H 4.413902 2.222259 4.059109 5.645000 6.342173 32 H 4.611234 3.650169 2.328236 6.729155 7.776115 33 H 7.102699 2.771557 5.946832 6.999596 7.495170 26 27 28 29 30 26 H 0.000000 27 H 3.657679 0.000000 28 H 2.609357 1.778209 0.000000 29 H 3.919424 5.075963 4.354573 0.000000 30 H 3.595441 2.437108 3.068799 3.462034 0.000000 31 H 3.425673 3.647393 2.297207 3.047948 3.748836 32 H 4.637657 2.670069 2.681860 3.868676 2.787387 33 H 4.957992 6.955811 5.677339 2.644514 5.901218 31 32 33 31 H 0.000000 32 H 2.426483 0.000000 33 H 3.799729 5.621011 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.980105 2.995517 -0.096844 2 8 0 -2.605138 -2.257509 1.002470 3 8 0 -4.240353 -0.575648 -0.336227 4 8 0 -1.478744 0.502576 -1.023535 5 8 0 4.498642 -1.289037 0.507124 6 7 0 2.474046 2.864392 0.063971 7 7 0 0.025885 -1.219375 -0.573072 8 7 0 1.179129 0.954442 -0.237506 9 7 0 3.502588 0.769523 0.247642 10 7 0 1.805856 -2.559771 -0.222202 11 6 0 -1.886172 2.204096 0.669012 12 6 0 -1.380936 -0.863596 -0.652423 13 6 0 -2.513579 1.161874 -0.261843 14 6 0 -2.132888 -0.972399 0.694826 15 6 0 -3.264104 0.040238 0.483891 16 6 0 2.436785 1.464193 0.014832 17 6 0 1.101877 -0.412599 -0.299149 18 6 0 3.490263 -0.652771 0.252947 19 6 0 2.187290 -1.238579 -0.078341 20 6 0 0.532627 -2.518974 -0.512961 21 1 0 -0.537591 3.612467 0.508425 22 1 0 -1.857980 -2.773580 1.345118 23 1 0 -4.952817 0.063212 -0.493666 24 1 0 1.973859 3.313952 -0.699120 25 1 0 3.436584 3.185291 0.105493 26 1 0 0.381721 1.556044 -0.439571 27 1 0 -2.681183 2.828783 1.102301 28 1 0 -1.361098 1.704581 1.496730 29 1 0 -1.859872 -1.514430 -1.393165 30 1 0 -3.171090 1.663086 -0.981118 31 1 0 -1.469267 -0.590047 1.484843 32 1 0 -3.692646 0.380637 1.438144 33 1 0 -0.102547 -3.370554 -0.714883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5684440 0.2692628 0.1946871 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1692.6578476063 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71543196 A.U. after 11 cycles Convg = 0.7385D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002911926 RMS 0.000424772 Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00244 0.00317 0.00561 0.00879 0.00931 Eigenvalues --- 0.01330 0.01480 0.01556 0.01885 0.02275 Eigenvalues --- 0.02336 0.02416 0.02550 0.02688 0.02864 Eigenvalues --- 0.02981 0.03047 0.03263 0.03380 0.03758 Eigenvalues --- 0.04160 0.04352 0.04875 0.05312 0.05559 Eigenvalues --- 0.05611 0.05811 0.05872 0.06091 0.06189 Eigenvalues --- 0.07065 0.07508 0.07910 0.08497 0.10013 Eigenvalues --- 0.11635 0.12736 0.13946 0.15577 0.15829 Eigenvalues --- 0.15956 0.16001 0.16013 0.16336 0.16424 Eigenvalues --- 0.16985 0.17419 0.19810 0.20130 0.22494 Eigenvalues --- 0.23534 0.23844 0.24842 0.25042 0.25100 Eigenvalues --- 0.25151 0.25441 0.25569 0.27329 0.27782 Eigenvalues --- 0.30244 0.33923 0.34102 0.34300 0.34366 Eigenvalues --- 0.34517 0.34620 0.35813 0.39173 0.39480 Eigenvalues --- 0.40071 0.40604 0.41403 0.41858 0.44302 Eigenvalues --- 0.45898 0.47600 0.51310 0.51344 0.51436 Eigenvalues --- 0.51718 0.52912 0.54918 0.56249 0.58240 Eigenvalues --- 0.60361 0.60680 0.61157 0.62703 0.64208 Eigenvalues --- 0.70382 0.72643 0.982881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.943 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.13643 -0.13643 Cosine: 0.943 > 0.500 Length: 1.062 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.05055051 RMS(Int)= 0.00167089 Iteration 2 RMS(Cart)= 0.00184526 RMS(Int)= 0.00007485 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00007472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007472 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69499 0.00038 0.00049 0.00164 0.00213 2.69712 R2 1.83488 -0.00001 0.00013 0.00133 0.00146 1.83634 R3 2.65180 0.00017 0.00009 0.00027 0.00036 2.65216 R4 1.83409 -0.00009 0.00001 -0.00017 -0.00015 1.83393 R5 2.67580 -0.00041 0.00035 0.00183 0.00218 2.67797 R6 1.83268 -0.00008 0.00001 0.00020 0.00020 1.83288 R7 2.68162 -0.00064 0.00011 -0.00064 -0.00054 2.68108 R8 2.72915 -0.00004 -0.00017 -0.00015 -0.00034 2.72881 R9 2.30381 -0.00002 0.00015 0.00038 0.00054 2.30435 R10 2.64856 -0.00291 -0.00114 0.00374 0.00260 2.65116 R11 1.92214 -0.00088 -0.00058 -0.00084 -0.00142 1.92072 R12 1.91896 -0.00062 -0.00058 -0.00131 -0.00189 1.91707 R13 2.74630 0.00055 0.00022 0.00526 0.00548 2.75178 R14 2.59360 0.00020 -0.00040 -0.00079 -0.00116 2.59244 R15 2.63842 0.00053 -0.00038 -0.00160 -0.00197 2.63646 R16 2.60838 0.00114 -0.00006 -0.00336 -0.00336 2.60502 R17 2.59008 0.00021 -0.00027 -0.00241 -0.00261 2.58746 R18 1.92587 0.00038 -0.00014 0.00098 0.00085 1.92671 R19 2.44404 0.00033 0.00017 -0.00060 -0.00044 2.44360 R20 2.68787 0.00000 -0.00028 0.00310 0.00276 2.69063 R21 2.61284 0.00107 -0.00029 -0.00125 -0.00157 2.61127 R22 2.46920 -0.00050 0.00019 0.00094 0.00111 2.47030 R23 2.89465 -0.00082 0.00004 0.00312 0.00316 2.89781 R24 2.07871 0.00013 -0.00004 0.00001 -0.00003 2.07869 R25 2.07899 -0.00008 -0.00007 -0.00089 -0.00096 2.07802 R26 2.92288 -0.00024 -0.00018 0.00039 0.00023 2.92311 R27 2.07153 0.00004 -0.00003 -0.00053 -0.00056 2.07096 R28 2.91378 0.00069 0.00009 -0.00134 -0.00126 2.91252 R29 2.07086 0.00007 -0.00000 -0.00003 -0.00003 2.07083 R30 2.89663 0.00050 -0.00021 0.00015 -0.00003 2.89660 R31 2.07931 -0.00002 -0.00001 -0.00020 -0.00021 2.07910 R32 2.07880 -0.00018 -0.00005 -0.00048 -0.00053 2.07827 R33 2.61105 -0.00064 -0.00006 0.00108 0.00103 2.61209 R34 2.77131 0.00157 -0.00037 -0.00229 -0.00271 2.76860 R35 2.04353 0.00089 -0.00008 0.00020 0.00011 2.04365 A1 1.88325 0.00002 0.00013 0.00047 0.00060 1.88386 A2 1.88103 0.00030 0.00003 0.00109 0.00112 1.88215 A3 1.89020 0.00034 -0.00019 -0.00007 -0.00026 1.88994 A4 1.92939 0.00007 -0.00009 0.00268 0.00232 1.93171 A5 1.98469 0.00045 0.00361 -0.00926 -0.00580 1.97889 A6 1.92020 -0.00131 0.00285 -0.01282 -0.01013 1.91007 A7 1.93598 0.00062 0.00484 -0.00383 0.00075 1.93673 A8 2.24709 -0.00089 -0.00091 -0.00358 -0.00463 2.24246 A9 2.19145 0.00080 0.00056 -0.00109 -0.00069 2.19076 A10 1.82763 0.00006 0.00006 0.00025 0.00027 1.82790 A11 2.01299 -0.00030 -0.00009 0.00181 0.00149 2.01448 A12 2.13077 0.00011 0.00025 -0.00188 -0.00214 2.12863 A13 2.13620 0.00021 -0.00022 0.00413 0.00341 2.13961 A14 2.13013 0.00015 -0.00017 -0.00264 -0.00281 2.12733 A15 1.83603 0.00026 0.00011 0.00057 0.00067 1.83670 A16 1.88753 0.00009 0.00049 0.00432 0.00480 1.89234 A17 1.93431 0.00068 -0.00020 -0.00151 -0.00170 1.93261 A18 1.93133 -0.00053 0.00009 -0.00205 -0.00197 1.92936 A19 1.90682 -0.00072 -0.00102 -0.00349 -0.00450 1.90232 A20 1.92172 0.00039 0.00039 0.00242 0.00281 1.92453 A21 1.88224 0.00009 0.00023 0.00025 0.00048 1.88272 A22 1.89303 -0.00044 0.00028 0.00293 0.00325 1.89628 A23 1.83590 0.00035 0.00008 0.00217 0.00215 1.83805 A24 1.94417 0.00014 -0.00040 -0.00276 -0.00313 1.94104 A25 1.98869 -0.00009 -0.00037 -0.00434 -0.00467 1.98402 A26 1.89071 0.00030 0.00004 0.00110 0.00111 1.89182 A27 1.91178 -0.00026 0.00037 0.00078 0.00116 1.91294 A28 1.91519 0.00069 0.00082 0.00775 0.00860 1.92379 A29 1.84603 -0.00009 0.00002 -0.00429 -0.00437 1.84167 A30 1.86769 -0.00032 -0.00038 -0.00170 -0.00204 1.86564 A31 1.98276 -0.00098 -0.00012 -0.00436 -0.00442 1.97834 A32 1.91073 0.00015 -0.00019 0.00022 -0.00000 1.91073 A33 1.93703 0.00059 -0.00013 0.00253 0.00240 1.93944 A34 2.00313 -0.00006 -0.00005 -0.00037 -0.00039 2.00274 A35 1.96797 0.00019 0.00020 0.00173 0.00196 1.96993 A36 1.94313 0.00003 0.00002 -0.00106 -0.00106 1.94208 A37 1.76445 -0.00010 0.00003 0.00128 0.00123 1.76567 A38 1.88361 0.00001 -0.00015 -0.00161 -0.00175 1.88186 A39 1.89055 -0.00009 -0.00007 0.00015 0.00011 1.89066 A40 1.95182 0.00028 -0.00011 -0.00009 -0.00019 1.95163 A41 1.87671 -0.00001 -0.00019 -0.00147 -0.00165 1.87506 A42 1.94812 -0.00008 -0.00010 -0.00119 -0.00131 1.94680 A43 1.75982 -0.00031 -0.00003 -0.00064 -0.00075 1.75907 A44 1.96499 0.00003 0.00045 0.00236 0.00285 1.96784 A45 1.95255 0.00008 -0.00003 0.00096 0.00097 1.95352 A46 1.98186 0.00037 -0.00024 -0.00408 -0.00437 1.97748 A47 2.10410 -0.00036 0.00022 0.00267 0.00284 2.10694 A48 2.19618 -0.00001 0.00004 0.00144 0.00159 2.19777 A49 2.26459 -0.00064 -0.00024 0.00133 0.00099 2.26558 A50 1.87167 0.00023 0.00018 0.00036 0.00054 1.87221 A51 2.14692 0.00041 0.00007 -0.00169 -0.00153 2.14539 A52 2.11238 0.00027 0.00005 -0.00102 -0.00098 2.11140 A53 2.18159 -0.00001 -0.00020 0.00078 0.00057 2.18216 A54 1.98919 -0.00026 0.00015 0.00013 0.00019 1.98938 A55 1.91546 -0.00028 -0.00021 -0.00093 -0.00115 1.91431 A56 2.27879 0.00026 0.00024 0.00034 0.00056 2.27935 A57 2.08893 0.00002 -0.00003 0.00058 0.00056 2.08949 A58 1.97393 -0.00027 -0.00013 -0.00025 -0.00037 1.97356 A59 2.10805 -0.00013 0.00032 0.00140 0.00168 2.10973 A60 2.20100 0.00040 -0.00020 -0.00132 -0.00155 2.19945 D1 -3.07196 0.00011 0.00429 0.11929 0.12358 -2.94838 D2 1.12150 0.00054 0.00536 0.12175 0.12711 1.24861 D3 -0.96576 0.00033 0.00513 0.12376 0.12889 -0.83687 D4 1.38791 0.00009 0.00099 0.02319 0.02421 1.41212 D5 -2.88728 0.00005 0.00113 0.02581 0.02691 -2.86037 D6 -0.75817 0.00010 0.00121 0.02648 0.02769 -0.73047 D7 -1.20300 -0.00025 -0.00269 -0.00087 -0.00360 -1.20660 D8 -3.11944 -0.00001 -0.00249 0.00072 -0.00173 -3.12117 D9 1.01607 -0.00005 -0.00226 0.00127 -0.00099 1.01507 D10 -2.41768 0.00028 0.00049 0.03398 0.03447 -2.38321 D11 -0.28357 0.00014 0.00023 0.03164 0.03191 -0.25166 D12 1.78620 0.00011 0.00051 0.03242 0.03293 1.81913 D13 1.97839 -0.00116 0.00009 -0.03597 -0.03589 1.94250 D14 -0.16679 -0.00031 -0.00024 -0.03251 -0.03277 -0.19955 D15 -2.23315 -0.00079 0.00009 -0.03246 -0.03238 -2.26552 D16 -0.80341 -0.00017 0.00641 -0.06944 -0.06292 -0.86633 D17 2.38482 -0.00016 0.00591 -0.07036 -0.06436 2.32046 D18 -2.98704 -0.00030 -0.00442 -0.04721 -0.05172 -3.03876 D19 0.20118 -0.00029 -0.00492 -0.04813 -0.05316 0.14802 D20 0.47485 -0.00008 0.00293 -0.01857 -0.01570 0.45915 D21 -1.56326 -0.00017 0.00288 -0.02064 -0.01774 -1.58100 D22 2.58749 0.00000 0.00263 -0.01953 -0.01692 2.57057 D23 -2.89469 -0.00029 0.00100 -0.04782 -0.04685 -2.94154 D24 1.35038 -0.00038 0.00094 -0.04989 -0.04889 1.30149 D25 -0.78205 -0.00021 0.00069 -0.04878 -0.04807 -0.83012 D26 -0.20208 -0.00019 -0.00035 -0.02328 -0.02359 -0.22567 D27 2.94168 0.00006 -0.00138 -0.02331 -0.02466 2.91702 D28 3.13075 -0.00012 0.00120 0.00129 0.00250 3.13324 D29 -0.00868 0.00012 0.00017 0.00127 0.00143 -0.00726 D30 -2.95230 0.00020 0.00127 0.01790 0.01923 -2.93307 D31 0.20930 0.00023 0.00231 0.02669 0.02905 0.23835 D32 0.00605 -0.00010 -0.00041 -0.00601 -0.00642 -0.00037 D33 -3.11553 -0.00007 0.00063 0.00278 0.00341 -3.11213 D34 3.13686 0.00004 -0.00075 0.00434 0.00358 3.14045 D35 -0.05426 0.00002 -0.00021 0.00535 0.00514 -0.04912 D36 0.07959 -0.00021 0.00008 -0.04891 -0.04875 0.03084 D37 -3.11154 -0.00023 0.00062 -0.04790 -0.04719 3.12445 D38 -3.09947 0.00003 -0.00026 -0.00490 -0.00518 -3.10465 D39 0.03966 -0.00026 0.00092 -0.00487 -0.00396 0.03570 D40 -0.04248 0.00027 -0.00107 0.04821 0.04723 0.00474 D41 3.09664 -0.00002 0.00011 0.04824 0.04845 -3.13809 D42 3.10192 0.00014 -0.00013 -0.00992 -0.01000 3.09192 D43 0.01306 0.00014 -0.00068 -0.01082 -0.01148 0.00158 D44 -3.10974 -0.00006 -0.00062 0.00053 -0.00010 -3.10984 D45 0.03992 -0.00007 0.00083 0.01403 0.01485 0.05477 D46 -0.00495 0.00005 -0.00034 -0.00697 -0.00732 -0.01228 D47 3.13545 -0.00019 -0.00048 -0.01412 -0.01462 3.12084 D48 -0.00075 0.00003 0.00046 0.00803 0.00850 0.00775 D49 3.11957 -0.00001 -0.00064 -0.00128 -0.00188 3.11769 D50 0.85005 -0.00024 0.00128 0.01241 0.01374 0.86379 D51 2.91220 -0.00051 0.00178 0.00952 0.01127 2.92347 D52 -1.19482 -0.00034 0.00137 0.00982 0.01120 -1.18363 D53 2.95698 0.00021 0.00073 0.01113 0.01190 2.96889 D54 -1.26405 -0.00006 0.00123 0.00824 0.00943 -1.25462 D55 0.91211 0.00011 0.00082 0.00854 0.00936 0.92146 D56 -1.26213 0.00012 0.00063 0.01076 0.01143 -1.25070 D57 0.80002 -0.00015 0.00113 0.00788 0.00896 0.80898 D58 2.97618 0.00002 0.00072 0.00818 0.00889 2.98506 D59 2.73846 0.00019 0.00015 -0.01538 -0.01524 2.72322 D60 0.61540 0.00006 -0.00009 -0.01814 -0.01824 0.59716 D61 -1.36701 0.00020 0.00002 -0.01830 -0.01827 -1.38528 D62 -1.47372 -0.00017 0.00033 -0.01276 -0.01244 -1.48616 D63 2.68640 -0.00030 0.00009 -0.01552 -0.01543 2.67097 D64 0.70400 -0.00016 0.00020 -0.01568 -0.01547 0.68853 D65 0.64708 -0.00003 0.00039 -0.01376 -0.01336 0.63372 D66 -1.47599 -0.00017 0.00015 -0.01651 -0.01635 -1.49234 D67 2.82479 -0.00003 0.00027 -0.01668 -0.01639 2.80840 D68 -1.44613 0.00025 0.00044 0.02153 0.02198 -1.42415 D69 0.54379 0.00018 0.00016 0.01948 0.01962 0.56341 D70 2.62712 0.00011 0.00031 0.02131 0.02162 2.64874 D71 2.73541 0.00004 -0.00051 0.01736 0.01686 2.75227 D72 -1.55786 -0.00003 -0.00079 0.01531 0.01449 -1.54336 D73 0.52548 -0.00010 -0.00064 0.01714 0.01649 0.54197 D74 0.57347 0.00011 -0.00006 0.01838 0.01831 0.59179 D75 2.56339 0.00004 -0.00034 0.01633 0.01595 2.57934 D76 -1.63646 -0.00003 -0.00019 0.01816 0.01795 -1.61851 D77 -0.78847 0.00020 -0.00029 -0.00390 -0.00419 -0.79267 D78 -2.83442 0.00003 -0.00008 -0.00296 -0.00301 -2.83744 D79 1.35648 0.00014 -0.00057 -0.00579 -0.00635 1.35014 D80 1.35904 0.00016 -0.00023 -0.00267 -0.00289 1.35615 D81 -0.68691 -0.00000 -0.00002 -0.00173 -0.00171 -0.68862 D82 -2.77919 0.00010 -0.00051 -0.00455 -0.00504 -2.78423 D83 -2.94698 0.00009 -0.00041 -0.00383 -0.00425 -2.95123 D84 1.29026 -0.00007 -0.00019 -0.00289 -0.00307 1.28719 D85 -0.80202 0.00003 -0.00069 -0.00571 -0.00640 -0.80843 D86 0.00877 -0.00012 0.00010 0.00345 0.00356 0.01233 D87 -3.13179 0.00009 0.00022 0.00970 0.00994 -3.12185 D88 -3.13084 0.00011 -0.00085 0.00343 0.00258 -3.12826 D89 0.01179 0.00032 -0.00073 0.00967 0.00896 0.02075 D90 -0.04113 0.00009 0.00151 0.00849 0.01001 -0.03112 D91 3.09918 -0.00017 0.00136 0.00076 0.00210 3.10128 D92 3.09203 0.00010 -0.00001 -0.00565 -0.00566 3.08637 D93 -0.05085 -0.00016 -0.00016 -0.01338 -0.01357 -0.06441 Item Value Threshold Converged? Maximum Force 0.002912 0.002500 NO RMS Force 0.000425 0.001667 YES Maximum Displacement 0.255449 0.010000 NO RMS Displacement 0.050338 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.608337 0.000000 3 O 4.848164 2.703625 0.000000 4 O 2.730353 3.602743 3.025825 0.000000 5 O 6.902772 7.179114 8.793410 6.423552 0.000000 6 N 3.390465 7.298348 7.528663 4.712833 4.645395 7 N 4.346479 3.241815 4.322996 2.335516 4.601405 8 N 2.933447 5.141699 5.620760 2.799289 4.073582 9 N 4.942686 6.872238 7.864661 5.142440 2.302458 10 N 6.171938 4.571933 6.363079 4.566560 3.064787 11 C 1.427256 4.519171 3.781495 2.442890 7.189561 12 C 3.925594 2.485983 2.889739 1.418768 6.005472 13 C 2.402475 3.647135 2.450980 1.444026 7.426603 14 C 4.207793 1.403462 2.378927 2.358971 6.619825 15 C 3.783284 2.447702 1.417123 2.377317 7.843065 16 C 3.681344 6.364597 6.973095 4.153748 3.474281 17 C 3.961269 4.352453 5.337646 2.830086 3.599648 18 C 5.707883 6.345527 7.738031 5.256031 1.219410 19 C 5.234374 5.016815 6.459739 4.168315 2.384173 20 C 5.708266 3.472553 5.159174 3.672783 4.275591 21 H 0.971749 6.188587 5.656030 3.574428 6.806607 22 H 6.008692 0.970476 3.656233 4.070285 6.584255 23 H 4.963067 3.626485 0.969920 3.524967 9.580064 24 H 3.074176 7.469062 7.361786 4.487177 5.369870 25 H 4.354130 8.190727 8.531150 5.701308 4.608036 26 H 1.984218 5.073949 5.073111 2.207075 5.091892 27 H 2.087699 5.066010 4.011425 3.377856 8.195683 28 H 2.085143 4.165315 4.108735 2.801047 6.540504 29 H 4.791417 2.613432 2.778688 2.083054 6.648184 30 H 2.714137 4.437761 2.570819 2.050792 8.319145 31 H 3.944193 2.073790 3.316200 2.746012 6.043778 32 H 4.072593 2.886230 2.088622 3.314679 8.366662 33 H 6.443202 3.197398 5.019758 4.133929 5.194760 6 7 8 9 10 6 N 0.000000 7 N 4.799520 0.000000 8 N 2.323485 2.482325 0.000000 9 N 2.343870 4.088884 2.379927 0.000000 10 N 5.470385 2.255000 3.566783 3.765668 0.000000 11 C 4.413744 4.083910 3.401947 5.524260 6.026479 12 C 5.402147 1.456178 3.165481 5.225752 3.636226 13 C 5.241438 3.488264 3.675035 6.013140 5.679179 14 C 6.042746 2.514405 3.962262 5.915624 4.319197 15 C 6.397874 3.675881 4.592525 6.791263 5.719499 16 C 1.402935 3.653028 1.378518 1.293098 4.077033 17 C 3.568347 1.371860 1.369225 2.732094 2.259798 18 C 3.668344 3.605201 2.855493 1.423819 2.586642 19 C 4.114570 2.217777 2.417163 2.422704 1.381827 20 C 5.748319 1.395154 3.541483 4.496181 1.307229 21 H 2.981235 4.876543 3.110145 4.744963 6.473567 22 H 7.266642 3.122839 5.104380 6.548339 3.981067 23 H 7.920732 5.143770 6.184427 8.494210 7.253259 24 H 1.016402 4.945766 2.544298 3.099167 5.890307 25 H 1.014470 5.606519 3.186350 2.410925 5.973228 26 H 2.509393 2.803474 1.019573 3.289654 4.360929 27 H 5.218389 5.119071 4.465503 6.498383 7.062950 28 H 4.250032 3.795575 3.150135 5.037528 5.485376 29 H 6.312167 2.080521 4.070962 6.053093 4.002707 30 H 5.799098 4.327804 4.432977 6.800988 6.567516 31 H 5.466135 2.609803 3.550528 5.298961 4.131899 32 H 6.792799 4.517020 5.194774 7.285684 6.418074 33 H 6.787903 2.159789 4.534573 5.573618 2.130979 11 12 13 14 15 11 C 0.000000 12 C 3.368403 0.000000 13 C 1.533454 2.354791 0.000000 14 C 3.172806 1.546846 2.368390 0.000000 15 C 2.569125 2.379189 1.541239 1.532815 0.000000 16 C 4.385164 4.517196 4.933616 5.233018 5.883571 17 C 4.042081 2.547298 3.921344 3.432511 4.449839 18 C 6.021025 4.956124 6.254172 5.633529 6.765666 19 C 5.318296 3.633529 5.253192 4.383823 5.607736 20 C 5.386942 2.535282 4.771813 3.283363 4.669831 21 H 1.958477 4.642849 3.240456 4.804880 4.482488 22 H 5.003043 2.816267 4.301742 1.935465 3.260173 23 H 3.926078 3.693524 2.687099 3.230336 1.952304 24 H 4.306363 5.379449 5.024725 6.156989 6.337847 25 H 5.389120 6.330450 6.254434 6.975263 7.389674 26 H 2.590530 2.999602 2.903616 3.759180 4.052085 27 H 1.099994 4.277877 2.158588 3.840057 2.903550 28 H 1.099642 3.328964 2.174614 2.882171 2.725479 29 H 4.254785 1.095907 2.992350 2.175145 2.823824 30 H 2.161695 3.125166 1.095836 3.295207 2.189403 31 H 2.920515 2.155221 2.682339 1.100212 2.149543 32 H 2.681649 3.357976 2.212650 2.195018 1.099773 33 H 5.974950 2.819073 5.151696 3.413446 4.791441 16 17 18 19 20 16 C 0.000000 17 C 2.322842 0.000000 18 C 2.375815 2.462717 0.000000 19 C 2.713898 1.382257 1.465078 0.000000 20 C 4.443860 2.191308 3.579037 2.137203 0.000000 21 H 3.524197 4.273732 5.662439 5.414112 6.173780 22 H 6.215691 4.155356 5.866837 4.566740 3.021377 23 H 7.513548 6.066171 8.486003 7.259741 6.067204 24 H 2.033003 3.853389 4.339941 4.594465 6.014571 25 H 1.986125 4.302020 3.833601 4.592962 6.424515 26 H 2.104242 2.101951 3.874490 3.347336 4.079640 27 H 5.355119 5.127699 7.046076 6.380015 6.390351 28 H 4.046835 3.655389 5.434760 4.782158 4.966372 29 H 5.404403 3.341617 5.667571 4.271387 2.757307 30 H 5.651357 4.779658 7.126101 6.141701 5.614768 31 H 4.671614 3.133965 5.078319 3.998039 3.370764 32 H 6.382676 5.154156 7.317532 6.258241 5.455866 33 H 5.507409 3.220114 4.606243 3.192718 1.081452 21 22 23 24 25 21 H 0.000000 22 H 6.499345 0.000000 23 H 5.779316 4.585997 0.000000 24 H 2.813074 7.549078 7.671578 0.000000 25 H 3.856477 8.091493 8.933761 1.673360 0.000000 26 H 2.344756 5.225594 5.515793 2.419372 3.499759 27 H 2.405782 5.634130 3.928252 5.083710 6.149153 28 H 2.258783 4.477772 4.434672 4.398626 5.174955 29 H 5.586833 3.023197 3.599960 6.205336 7.225398 30 H 3.624253 5.187943 2.450195 5.407765 6.806726 31 H 4.341580 2.214339 4.059680 5.731474 6.351748 32 H 4.613407 3.640835 2.327531 6.804007 7.761192 33 H 6.988200 2.731624 5.962986 7.004815 7.489797 26 27 28 29 30 26 H 0.000000 27 H 3.641063 0.000000 28 H 2.618342 1.778098 0.000000 29 H 3.908227 5.079283 4.343000 0.000000 30 H 3.552426 2.437850 3.071507 3.492589 0.000000 31 H 3.461635 3.616250 2.272667 3.045466 3.747490 32 H 4.648147 2.657314 2.697095 3.877731 2.783641 33 H 4.960646 6.911086 5.604495 2.670542 5.926358 31 32 33 31 H 0.000000 32 H 2.429304 0.000000 33 H 3.741651 5.594671 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.898783 2.990752 -0.015852 2 8 0 -2.646727 -2.249205 0.954194 3 8 0 -4.246449 -0.500433 -0.346680 4 8 0 -1.482284 0.523619 -1.029560 5 8 0 4.461262 -1.320018 0.563324 6 7 0 2.488616 2.846863 -0.007170 7 7 0 0.008983 -1.220327 -0.594347 8 7 0 1.185083 0.944707 -0.292094 9 7 0 3.497073 0.745053 0.236008 10 7 0 1.767710 -2.572707 -0.190646 11 6 0 -1.812928 2.186671 0.729032 12 6 0 -1.396317 -0.847170 -0.673960 13 6 0 -2.480876 1.195701 -0.231856 14 6 0 -2.148289 -0.967854 0.672407 15 6 0 -3.256361 0.075078 0.488036 16 6 0 2.442224 1.444850 -0.027965 17 6 0 1.090555 -0.420879 -0.324005 18 6 0 3.464091 -0.677690 0.280436 19 6 0 2.163079 -1.254360 -0.067806 20 6 0 0.497250 -2.523434 -0.494539 21 1 0 -0.354955 3.489465 0.616471 22 1 0 -1.915591 -2.781992 1.305480 23 1 0 -4.945853 0.156778 -0.486867 24 1 0 2.054669 3.276905 -0.819467 25 1 0 3.450994 3.151358 0.094122 26 1 0 0.389834 1.554762 -0.479016 27 1 0 -2.588974 2.810687 1.196302 28 1 0 -1.287513 1.645852 1.529448 29 1 0 -1.880863 -1.482543 -1.423980 30 1 0 -3.129335 1.741155 -0.926721 31 1 0 -1.473134 -0.618380 1.467705 32 1 0 -3.678464 0.400310 1.450094 33 1 0 -0.143795 -3.372673 -0.687911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5694648 0.2709823 0.1959326 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1695.0979962975 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71563025 A.U. after 12 cycles Convg = 0.5365D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002347302 RMS 0.000453323 Step number 18 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00320 0.00582 0.00880 0.00890 Eigenvalues --- 0.01312 0.01464 0.01525 0.01886 0.02200 Eigenvalues --- 0.02334 0.02419 0.02537 0.02673 0.02873 Eigenvalues --- 0.03005 0.03182 0.03317 0.03487 0.03639 Eigenvalues --- 0.04239 0.04734 0.04851 0.05310 0.05585 Eigenvalues --- 0.05743 0.05831 0.05892 0.06077 0.06113 Eigenvalues --- 0.07043 0.07525 0.07921 0.08474 0.10005 Eigenvalues --- 0.11665 0.12752 0.13778 0.15364 0.15690 Eigenvalues --- 0.15941 0.15984 0.16029 0.16191 0.16411 Eigenvalues --- 0.17223 0.17609 0.19753 0.20166 0.23229 Eigenvalues --- 0.23709 0.23912 0.24814 0.25007 0.25089 Eigenvalues --- 0.25145 0.25396 0.25725 0.27329 0.27955 Eigenvalues --- 0.30580 0.33927 0.34103 0.34291 0.34364 Eigenvalues --- 0.34523 0.34627 0.35603 0.39322 0.39570 Eigenvalues --- 0.39845 0.40853 0.41436 0.41944 0.44284 Eigenvalues --- 0.45818 0.47574 0.51311 0.51363 0.51448 Eigenvalues --- 0.51661 0.53102 0.55277 0.56763 0.58134 Eigenvalues --- 0.59906 0.60790 0.61161 0.62703 0.64748 Eigenvalues --- 0.69770 0.71808 0.982961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.165 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88566 0.41850 -0.29065 -0.52570 0.50065 DIIS coeff's: 0.01154 Cosine: 0.749 > 0.500 Length: 1.168 GDIIS step was calculated using 6 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01982671 RMS(Int)= 0.00016050 Iteration 2 RMS(Cart)= 0.00022242 RMS(Int)= 0.00003563 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003563 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69712 -0.00014 0.00222 -0.00119 0.00103 2.69815 R2 1.83634 -0.00022 -0.00008 0.00017 0.00009 1.83643 R3 2.65216 0.00010 0.00056 -0.00049 0.00007 2.65223 R4 1.83393 -0.00016 0.00001 -0.00028 -0.00028 1.83366 R5 2.67797 -0.00099 -0.00029 -0.00157 -0.00186 2.67612 R6 1.83288 -0.00016 -0.00013 -0.00009 -0.00022 1.83266 R7 2.68108 -0.00056 -0.00007 -0.00125 -0.00134 2.67974 R8 2.72881 0.00010 -0.00034 0.00054 0.00022 2.72903 R9 2.30435 -0.00050 0.00049 -0.00083 -0.00034 2.30401 R10 2.65116 -0.00164 -0.00596 0.00155 -0.00441 2.64675 R11 1.92072 0.00012 -0.00180 0.00031 -0.00150 1.91922 R12 1.91707 0.00063 -0.00147 0.00095 -0.00052 1.91655 R13 2.75178 0.00023 0.00062 0.00084 0.00146 2.75324 R14 2.59244 0.00058 -0.00030 0.00036 0.00005 2.59249 R15 2.63646 0.00131 -0.00024 0.00189 0.00164 2.63810 R16 2.60502 0.00163 0.00149 0.00056 0.00201 2.60703 R17 2.58746 0.00064 0.00008 -0.00005 -0.00001 2.58745 R18 1.92671 0.00025 -0.00036 0.00090 0.00054 1.92725 R19 2.44360 0.00043 0.00095 -0.00012 0.00083 2.44443 R20 2.69063 -0.00002 -0.00276 0.00195 -0.00076 2.68987 R21 2.61127 0.00154 0.00009 0.00197 0.00207 2.61334 R22 2.47030 -0.00074 -0.00055 -0.00057 -0.00111 2.46919 R23 2.89781 -0.00149 -0.00190 -0.00140 -0.00330 2.89451 R24 2.07869 0.00024 -0.00019 0.00059 0.00040 2.07909 R25 2.07802 -0.00013 -0.00026 -0.00042 -0.00068 2.07734 R26 2.92311 0.00006 -0.00080 0.00095 0.00013 2.92324 R27 2.07096 0.00009 0.00007 0.00014 0.00021 2.07117 R28 2.91252 0.00089 0.00083 0.00255 0.00341 2.91593 R29 2.07083 -0.00004 -0.00002 -0.00010 -0.00012 2.07071 R30 2.89660 0.00052 0.00044 0.00178 0.00221 2.89881 R31 2.07910 -0.00011 -0.00015 -0.00025 -0.00040 2.07870 R32 2.07827 -0.00010 -0.00007 -0.00028 -0.00035 2.07792 R33 2.61209 -0.00063 -0.00078 -0.00108 -0.00187 2.61022 R34 2.76860 0.00235 0.00133 0.00269 0.00407 2.77266 R35 2.04365 0.00084 0.00074 0.00107 0.00182 2.04546 A1 1.88386 0.00112 0.00007 0.00648 0.00654 1.89040 A2 1.88215 0.00014 0.00039 0.00032 0.00071 1.88286 A3 1.88994 0.00033 0.00030 0.00153 0.00182 1.89177 A4 1.93171 0.00004 -0.00112 0.00045 -0.00073 1.93098 A5 1.97889 0.00089 0.00971 -0.00070 0.00893 1.98782 A6 1.91007 -0.00039 0.00364 -0.00493 -0.00137 1.90870 A7 1.93673 -0.00019 0.01211 -0.00529 0.00669 1.94342 A8 2.24246 -0.00021 -0.00053 -0.00189 -0.00239 2.24007 A9 2.19076 0.00045 0.00134 -0.00011 0.00125 2.19202 A10 1.82790 -0.00028 -0.00038 -0.00080 -0.00118 1.82672 A11 2.01448 -0.00008 -0.00137 0.00114 -0.00017 2.01431 A12 2.12863 0.00004 0.00028 -0.00121 -0.00072 2.12791 A13 2.13961 0.00006 0.00005 0.00107 0.00133 2.14094 A14 2.12733 0.00042 0.00040 0.00102 0.00148 2.12881 A15 1.83670 0.00004 0.00026 0.00002 0.00031 1.83700 A16 1.89234 -0.00157 -0.00040 -0.00229 -0.00270 1.88964 A17 1.93261 0.00096 0.00165 0.00234 0.00399 1.93660 A18 1.92936 0.00039 -0.00116 0.00036 -0.00082 1.92854 A19 1.90232 -0.00006 -0.00393 -0.00062 -0.00455 1.89777 A20 1.92453 0.00038 0.00265 0.00064 0.00328 1.92782 A21 1.88272 -0.00008 0.00120 -0.00039 0.00081 1.88353 A22 1.89628 -0.00025 0.00381 -0.00199 0.00190 1.89819 A23 1.83805 0.00046 0.00203 0.00244 0.00448 1.84252 A24 1.94104 -0.00017 -0.00224 0.00048 -0.00177 1.93927 A25 1.98402 -0.00016 0.00009 -0.00134 -0.00117 1.98285 A26 1.89182 0.00016 -0.00195 0.00041 -0.00156 1.89026 A27 1.91294 -0.00004 -0.00182 0.00003 -0.00180 1.91115 A28 1.92379 -0.00019 0.00342 0.00207 0.00548 1.92927 A29 1.84167 -0.00010 0.00011 0.00035 0.00045 1.84212 A30 1.86564 -0.00001 -0.00207 -0.00165 -0.00371 1.86193 A31 1.97834 0.00048 -0.00207 0.00105 -0.00103 1.97731 A32 1.91073 -0.00038 -0.00180 -0.00275 -0.00456 1.90617 A33 1.93944 0.00018 0.00258 0.00095 0.00353 1.94296 A34 2.00274 0.00008 -0.00155 -0.00080 -0.00232 2.00042 A35 1.96993 0.00010 0.00002 -0.00023 -0.00018 1.96975 A36 1.94208 0.00003 0.00022 -0.00023 -0.00003 1.94205 A37 1.76567 -0.00017 0.00012 0.00119 0.00126 1.76694 A38 1.88186 0.00003 0.00139 0.00092 0.00232 1.88418 A39 1.89066 -0.00009 -0.00014 -0.00071 -0.00084 1.88982 A40 1.95163 0.00010 0.00087 0.00129 0.00215 1.95378 A41 1.87506 -0.00001 -0.00072 -0.00012 -0.00086 1.87420 A42 1.94680 0.00001 0.00063 -0.00004 0.00059 1.94740 A43 1.75907 -0.00017 -0.00100 0.00048 -0.00052 1.75855 A44 1.96784 0.00004 0.00036 -0.00143 -0.00106 1.96678 A45 1.95352 0.00002 -0.00037 -0.00006 -0.00042 1.95310 A46 1.97748 0.00071 0.00114 0.00110 0.00227 1.97975 A47 2.10694 -0.00037 -0.00142 -0.00008 -0.00147 2.10547 A48 2.19777 -0.00035 0.00029 -0.00113 -0.00088 2.19688 A49 2.26558 -0.00064 -0.00134 -0.00207 -0.00335 2.26223 A50 1.87221 0.00027 0.00063 0.00107 0.00174 1.87395 A51 2.14539 0.00037 0.00066 0.00099 0.00160 2.14699 A52 2.11140 0.00020 0.00133 -0.00020 0.00101 2.11241 A53 2.18216 0.00004 -0.00106 0.00106 -0.00012 2.18203 A54 1.98938 -0.00021 -0.00020 -0.00043 -0.00063 1.98875 A55 1.91431 -0.00006 -0.00056 -0.00039 -0.00095 1.91336 A56 2.27935 0.00017 0.00026 0.00101 0.00124 2.28059 A57 2.08949 -0.00011 0.00019 -0.00070 -0.00050 2.08899 A58 1.97356 0.00004 0.00002 0.00014 0.00016 1.97372 A59 2.10973 -0.00037 -0.00039 -0.00158 -0.00197 2.10777 A60 2.19945 0.00034 0.00039 0.00149 0.00189 2.20134 D1 -2.94838 0.00004 -0.02875 0.05414 0.02540 -2.92298 D2 1.24861 0.00052 -0.02466 0.05494 0.03027 1.27889 D3 -0.83687 -0.00025 -0.02646 0.05369 0.02722 -0.80965 D4 1.41212 0.00014 -0.00209 0.01192 0.00986 1.42198 D5 -2.86037 0.00004 -0.00294 0.01275 0.00979 -2.85058 D6 -0.73047 0.00002 -0.00294 0.01149 0.00855 -0.72192 D7 -1.20660 -0.00019 -0.00931 -0.00114 -0.01045 -1.21705 D8 -3.12117 -0.00003 -0.00814 -0.00225 -0.01039 -3.13156 D9 1.01507 -0.00005 -0.00759 -0.00207 -0.00966 1.00541 D10 -2.38321 0.00021 0.00421 0.00835 0.01258 -2.37063 D11 -0.25166 0.00015 0.00770 0.00709 0.01478 -0.23687 D12 1.81913 0.00028 0.00555 0.00882 0.01436 1.83349 D13 1.94250 0.00022 -0.00853 -0.00117 -0.00970 1.93280 D14 -0.19955 -0.00019 -0.00803 -0.00382 -0.01186 -0.21141 D15 -2.26552 -0.00034 -0.01004 -0.00429 -0.01436 -2.27988 D16 -0.86633 0.00007 0.02846 -0.02823 0.00028 -0.86605 D17 2.32046 0.00020 0.02803 -0.02585 0.00223 2.32269 D18 -3.03876 -0.00003 0.00306 -0.01702 -0.01401 -3.05278 D19 0.14802 0.00010 0.00263 -0.01464 -0.01206 0.13596 D20 0.45915 0.00055 0.01805 -0.00156 0.01646 0.47561 D21 -1.58100 0.00025 0.01274 -0.00248 0.01031 -1.57069 D22 2.57057 0.00029 0.01641 -0.00191 0.01452 2.58509 D23 -2.94154 0.00035 0.02119 -0.01791 0.00322 -2.93832 D24 1.30149 0.00005 0.01588 -0.01883 -0.00292 1.29857 D25 -0.83012 0.00009 0.01955 -0.01827 0.00128 -0.82884 D26 -0.22567 0.00007 0.00389 -0.01550 -0.01159 -0.23726 D27 2.91702 0.00020 0.00424 -0.01118 -0.00691 2.91011 D28 3.13324 0.00015 0.00109 -0.00190 -0.00085 3.13239 D29 -0.00726 0.00028 0.00144 0.00241 0.00384 -0.00342 D30 -2.93307 0.00013 0.00002 0.01203 0.01206 -2.92101 D31 0.23835 0.00006 -0.00130 0.01044 0.00913 0.24748 D32 -0.00037 -0.00005 0.00245 -0.00132 0.00113 0.00076 D33 -3.11213 -0.00012 0.00112 -0.00292 -0.00181 -3.11393 D34 3.14045 0.00054 -0.00099 0.01592 0.01490 -3.12784 D35 -0.04912 0.00040 -0.00060 0.01343 0.01281 -0.03631 D36 0.03084 -0.00006 0.00965 -0.01865 -0.00898 0.02185 D37 3.12445 -0.00019 0.01004 -0.02114 -0.01107 3.11338 D38 -3.10465 -0.00034 -0.00116 -0.01374 -0.01491 -3.11955 D39 0.03570 -0.00050 -0.00158 -0.01865 -0.02024 0.01546 D40 0.00474 0.00026 -0.01193 0.02103 0.00913 0.01387 D41 -3.13809 0.00010 -0.01234 0.01612 0.00379 -3.13430 D42 3.09192 0.00004 0.00459 -0.00188 0.00269 3.09461 D43 0.00158 0.00016 0.00408 0.00075 0.00482 0.00640 D44 -3.10984 0.00058 -0.00016 0.01007 0.00988 -3.09996 D45 0.05477 -0.00061 -0.00487 -0.00945 -0.01433 0.04044 D46 -0.01228 0.00039 0.00599 0.00193 0.00790 -0.00438 D47 3.12084 -0.00001 0.00075 -0.00866 -0.00794 3.11290 D48 0.00775 -0.00021 -0.00518 -0.00036 -0.00555 0.00220 D49 3.11769 -0.00016 -0.00376 0.00127 -0.00251 3.11518 D50 0.86379 -0.00030 -0.00759 0.01885 0.01126 0.87505 D51 2.92347 -0.00024 -0.00647 0.02138 0.01493 2.93840 D52 -1.18363 0.00005 -0.00598 0.02128 0.01530 -1.16833 D53 2.96889 -0.00010 -0.00812 0.01995 0.01181 2.98070 D54 -1.25462 -0.00004 -0.00701 0.02248 0.01548 -1.23914 D55 0.92146 0.00024 -0.00652 0.02238 0.01585 0.93731 D56 -1.25070 -0.00001 -0.00749 0.01947 0.01198 -1.23873 D57 0.80898 0.00005 -0.00637 0.02201 0.01564 0.82462 D58 2.98506 0.00033 -0.00588 0.02190 0.01601 3.00108 D59 2.72322 -0.00002 -0.00489 -0.00738 -0.01228 2.71094 D60 0.59716 -0.00007 -0.00422 -0.00748 -0.01170 0.58547 D61 -1.38528 0.00009 -0.00463 -0.00754 -0.01215 -1.39743 D62 -1.48616 -0.00012 0.00132 -0.00897 -0.00767 -1.49383 D63 2.67097 -0.00017 0.00199 -0.00907 -0.00709 2.66388 D64 0.68853 -0.00001 0.00158 -0.00913 -0.00755 0.68098 D65 0.63372 -0.00005 -0.00244 -0.00935 -0.01179 0.62193 D66 -1.49234 -0.00010 -0.00176 -0.00944 -0.01121 -1.50354 D67 2.80840 0.00006 -0.00217 -0.00950 -0.01166 2.79674 D68 -1.42415 0.00010 0.00571 -0.00199 0.00371 -1.42044 D69 0.56341 0.00004 0.00468 -0.00139 0.00328 0.56669 D70 2.64874 -0.00003 0.00384 -0.00183 0.00200 2.65074 D71 2.75227 0.00012 0.00262 -0.00538 -0.00276 2.74951 D72 -1.54336 0.00005 0.00159 -0.00478 -0.00319 -1.54655 D73 0.54197 -0.00001 0.00075 -0.00522 -0.00447 0.53750 D74 0.59179 0.00013 0.00461 -0.00328 0.00132 0.59311 D75 2.57934 0.00006 0.00358 -0.00267 0.00089 2.58024 D76 -1.61851 -0.00000 0.00274 -0.00312 -0.00039 -1.61890 D77 -0.79267 0.00019 0.00221 0.00768 0.00990 -0.78277 D78 -2.83744 0.00015 0.00197 0.00608 0.00806 -2.82937 D79 1.35014 0.00020 0.00227 0.00751 0.00979 1.35993 D80 1.35615 0.00022 0.00046 0.00735 0.00782 1.36397 D81 -0.68862 0.00019 0.00022 0.00575 0.00598 -0.68264 D82 -2.78423 0.00023 0.00052 0.00718 0.00771 -2.77652 D83 -2.95123 0.00015 0.00201 0.00866 0.01066 -2.94057 D84 1.28719 0.00011 0.00177 0.00705 0.00883 1.29601 D85 -0.80843 0.00016 0.00207 0.00848 0.01055 -0.79787 D86 0.01233 -0.00043 -0.00462 -0.00278 -0.00739 0.00494 D87 -3.12185 -0.00008 -0.00004 0.00647 0.00643 -3.11541 D88 -3.12826 -0.00030 -0.00425 0.00118 -0.00308 -3.13134 D89 0.02075 0.00005 0.00033 0.01043 0.01074 0.03149 D90 -0.03112 -0.00032 0.00352 -0.00494 -0.00143 -0.03254 D91 3.10128 -0.00076 -0.00216 -0.01642 -0.01861 3.08268 D92 3.08637 0.00093 0.00842 0.01548 0.02393 3.11030 D93 -0.06441 0.00050 0.00273 0.00400 0.00675 -0.05767 Item Value Threshold Converged? Maximum Force 0.002347 0.002500 YES RMS Force 0.000453 0.001667 YES Maximum Displacement 0.079633 0.010000 NO RMS Displacement 0.019903 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.617250 0.000000 3 O 4.846395 2.698543 0.000000 4 O 2.737985 3.601729 3.026827 0.000000 5 O 6.894335 7.169607 8.788365 6.427479 0.000000 6 N 3.366454 7.279664 7.509884 4.715031 4.642738 7 N 4.350357 3.243393 4.329678 2.337170 4.603335 8 N 2.927141 5.135356 5.613060 2.800083 4.074704 9 N 4.927860 6.858373 7.853076 5.145150 2.302600 10 N 6.173205 4.569976 6.368045 4.569057 3.068738 11 C 1.427799 4.522100 3.780392 2.446180 7.157264 12 C 3.929830 2.484225 2.896103 1.418057 6.004709 13 C 2.399130 3.647692 2.453483 1.444140 7.409854 14 C 4.216717 1.403498 2.378365 2.362486 6.604447 15 C 3.783681 2.448581 1.416140 2.379277 7.824970 16 C 3.664790 6.351836 6.960482 4.155934 3.475185 17 C 3.961653 4.349601 5.338032 2.834102 3.599647 18 C 5.701726 6.340884 7.735375 5.260376 1.219230 19 C 5.233134 5.015612 6.461261 4.171412 2.385895 20 C 5.712803 3.475481 5.169354 3.675009 4.278372 21 H 0.971799 6.193634 5.656895 3.572256 6.763309 22 H 6.022379 0.970331 3.652549 4.074838 6.578324 23 H 4.963788 3.620329 0.969804 3.532113 9.576715 24 H 3.047769 7.466521 7.360358 4.502213 5.373958 25 H 4.328101 8.166442 8.510598 5.705076 4.601368 26 H 1.975712 5.064942 5.061868 2.206861 5.093042 27 H 2.091138 5.057337 3.999578 3.378827 8.156796 28 H 2.084758 4.176609 4.114825 2.801834 6.487453 29 H 4.796695 2.605670 2.792784 2.081290 6.652920 30 H 2.699102 4.439626 2.578387 2.048100 8.306819 31 H 3.963226 2.073639 3.314118 2.757798 6.018066 32 H 4.069841 2.891040 2.088032 3.316160 8.334153 33 H 6.448805 3.202396 5.033415 4.134235 5.199824 6 7 8 9 10 6 N 0.000000 7 N 4.798363 0.000000 8 N 2.324143 2.480388 0.000000 9 N 2.341217 4.089261 2.380732 0.000000 10 N 5.470593 2.255372 3.566971 3.768349 0.000000 11 C 4.366057 4.075704 3.375368 5.484265 6.011039 12 C 5.396297 1.456950 3.160798 5.222176 3.636630 13 C 5.214390 3.484661 3.657678 5.990788 5.672351 14 C 6.020503 2.514138 3.952268 5.896423 4.312846 15 C 6.367242 3.676313 4.577370 6.766854 5.714823 16 C 1.400602 3.653163 1.379580 1.293538 4.079520 17 C 3.567971 1.371885 1.369218 2.731946 2.259129 18 C 3.666098 3.607442 2.857056 1.423416 2.590335 19 C 4.113633 2.218418 2.417338 2.423685 1.382922 20 C 5.747979 1.396024 3.540734 4.497696 1.306641 21 H 2.912834 4.860049 3.073599 4.691770 6.448619 22 H 7.253329 3.130052 5.104457 6.539352 3.982861 23 H 7.904769 5.153600 6.180351 8.485011 7.260433 24 H 1.015609 4.958397 2.552219 3.101479 5.902955 25 H 1.014192 5.605364 3.186495 2.405127 5.972319 26 H 2.511154 2.801513 1.019858 3.290484 4.361159 27 H 5.168956 5.107110 4.439673 6.454296 7.042033 28 H 4.177595 3.779369 3.106005 4.973130 5.457641 29 H 6.314654 2.080137 4.069759 6.056598 4.003964 30 H 5.774308 4.326794 4.416640 6.782277 6.564937 31 H 5.439796 2.608635 3.541824 5.271979 4.118200 32 H 6.745255 4.513606 5.171341 7.245718 6.406350 33 H 6.788112 2.160193 4.533767 5.576463 2.132290 11 12 13 14 15 11 C 0.000000 12 C 3.365054 0.000000 13 C 1.531709 2.353710 0.000000 14 C 3.174421 1.546912 2.370169 0.000000 15 C 2.568311 2.381378 1.543045 1.533984 0.000000 16 C 4.344963 4.513046 4.910555 5.215468 5.859568 17 C 4.024144 2.546550 3.911539 3.425988 4.441988 18 C 5.993207 4.956220 6.239817 5.622952 6.751840 19 C 5.298645 3.633455 5.243108 4.377340 5.599965 20 C 5.379160 2.537558 4.770104 3.283118 4.672201 21 H 1.963391 4.634509 3.238097 4.807846 4.484732 22 H 5.006443 2.819211 4.303825 1.935867 3.260256 23 H 3.929189 3.703487 2.695726 3.230857 1.952572 24 H 4.267905 5.389188 5.010775 6.151032 6.323176 25 H 5.336059 6.324717 6.225706 6.947686 7.354331 26 H 2.561724 2.993596 2.883327 3.747926 4.034288 27 H 1.100205 4.269547 2.153853 3.830908 2.891143 28 H 1.099282 3.323036 2.175192 2.888534 2.732853 29 H 4.255556 1.096018 2.996724 2.173967 2.830899 30 H 2.156767 3.126907 1.095771 3.298596 2.193487 31 H 2.927631 2.156867 2.688056 1.100002 2.149787 32 H 2.678792 3.358229 2.213365 2.195613 1.099588 33 H 5.971333 2.821192 5.152825 3.415902 4.797974 16 17 18 19 20 16 C 0.000000 17 C 2.323607 0.000000 18 C 2.376811 2.463389 0.000000 19 C 2.715271 1.381269 1.467229 0.000000 20 C 4.445293 2.191023 3.581889 2.137880 0.000000 21 H 3.468513 4.246944 5.622463 5.383733 6.156635 22 H 6.208652 4.158008 5.867047 4.570824 3.028712 23 H 7.503753 6.069996 8.485434 7.263732 6.079582 24 H 2.036042 3.864637 4.343719 4.603010 6.028393 25 H 1.982949 4.300671 3.827554 4.590118 6.423704 26 H 2.105039 2.102925 3.876218 3.347888 4.078942 27 H 5.313398 5.107355 7.013696 6.356437 6.377453 28 H 3.982859 3.622219 5.387444 4.747206 4.950594 29 H 5.407001 3.343115 5.671782 4.273126 2.757972 30 H 5.630857 4.772607 7.114797 6.134521 5.616806 31 H 4.649634 3.125179 5.060564 3.986317 3.365293 32 H 6.344621 5.138937 7.291648 6.242127 5.454166 33 H 5.509493 3.220336 4.610749 3.194737 1.082413 21 22 23 24 25 21 H 0.000000 22 H 6.505867 0.000000 23 H 5.786012 4.580565 0.000000 24 H 2.737159 7.551765 7.673280 0.000000 25 H 3.785130 8.071432 8.916068 1.676314 0.000000 26 H 2.309775 5.223057 5.508800 2.430044 3.502014 27 H 2.425678 5.624791 3.920448 5.044707 6.091676 28 H 2.255454 4.487031 4.444081 4.338300 5.093413 29 H 5.580459 3.019042 3.618624 6.225157 7.230405 30 H 3.615978 5.191415 2.466520 5.395021 6.782486 31 H 4.353166 2.212373 4.058693 5.721310 6.316048 32 H 4.616673 3.640937 2.325110 6.772446 7.704999 33 H 6.975258 2.740228 5.978254 7.020070 7.490157 26 27 28 29 30 26 H 0.000000 27 H 3.615768 0.000000 28 H 2.574799 1.778498 0.000000 29 H 3.906406 5.076041 4.340887 0.000000 30 H 3.532762 2.433743 3.069938 3.502242 0.000000 31 H 3.454383 3.610616 2.283634 3.044394 3.753377 32 H 4.622830 2.640026 2.705753 3.883814 2.786930 33 H 4.959282 6.901877 5.596289 2.668824 5.931459 31 32 33 31 H 0.000000 32 H 2.425732 0.000000 33 H 3.738879 5.599472 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.891289 2.994153 -0.044660 2 8 0 -2.643840 -2.247886 0.956886 3 8 0 -4.249521 -0.489773 -0.313138 4 8 0 -1.489672 0.516039 -1.043383 5 8 0 4.454629 -1.314720 0.577144 6 7 0 2.471359 2.845098 0.013611 7 7 0 0.007121 -1.225109 -0.607061 8 7 0 1.178199 0.940699 -0.306771 9 7 0 3.484965 0.747907 0.249598 10 7 0 1.766041 -2.575769 -0.196423 11 6 0 -1.786541 2.185851 0.719397 12 6 0 -1.399219 -0.850996 -0.677431 13 6 0 -2.469688 1.196900 -0.230034 14 6 0 -2.140005 -0.968524 0.675477 15 6 0 -3.244271 0.082324 0.503948 16 6 0 2.430164 1.445562 -0.022272 17 6 0 1.088075 -0.425251 -0.335337 18 6 0 3.461106 -0.675050 0.276715 19 6 0 2.161956 -1.255799 -0.080637 20 6 0 0.497073 -2.528285 -0.504281 21 1 0 -0.316511 3.478873 0.571028 22 1 0 -1.915629 -2.784124 1.308593 23 1 0 -4.952090 0.166832 -0.438787 24 1 0 2.047779 3.289980 -0.795168 25 1 0 3.429933 3.150039 0.142966 26 1 0 0.380266 1.548957 -0.489628 27 1 0 -2.558821 2.802765 1.202563 28 1 0 -1.241525 1.647506 1.507789 29 1 0 -1.889098 -1.491609 -1.419651 30 1 0 -3.120806 1.748232 -0.917634 31 1 0 -1.457275 -0.625544 1.466835 32 1 0 -3.649209 0.413485 1.471135 33 1 0 -0.145147 -3.378061 -0.696770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5684600 0.2720096 0.1965218 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1695.9607604111 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71574902 A.U. after 12 cycles Convg = 0.3345D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001119821 RMS 0.000238223 Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.00D-01 RLast= 1.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00322 0.00580 0.00760 0.00901 Eigenvalues --- 0.01335 0.01520 0.01578 0.01871 0.02103 Eigenvalues --- 0.02336 0.02418 0.02510 0.02649 0.02888 Eigenvalues --- 0.03010 0.03257 0.03351 0.03613 0.04001 Eigenvalues --- 0.04306 0.04619 0.04951 0.05325 0.05582 Eigenvalues --- 0.05724 0.05843 0.05881 0.06101 0.06598 Eigenvalues --- 0.07169 0.07687 0.07909 0.08680 0.10011 Eigenvalues --- 0.11646 0.12728 0.13824 0.15338 0.15817 Eigenvalues --- 0.15938 0.16000 0.16039 0.16158 0.16577 Eigenvalues --- 0.17468 0.17626 0.20170 0.20794 0.23318 Eigenvalues --- 0.23557 0.23926 0.24791 0.25003 0.25103 Eigenvalues --- 0.25170 0.25554 0.25759 0.27339 0.27874 Eigenvalues --- 0.30268 0.33925 0.34103 0.34295 0.34369 Eigenvalues --- 0.34536 0.34619 0.35489 0.39173 0.39555 Eigenvalues --- 0.39856 0.41149 0.41354 0.42157 0.44461 Eigenvalues --- 0.45099 0.47182 0.51310 0.51358 0.51433 Eigenvalues --- 0.51665 0.53145 0.54966 0.56095 0.57762 Eigenvalues --- 0.59858 0.60792 0.61168 0.62710 0.65248 Eigenvalues --- 0.68753 0.72037 0.983041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.416 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.08396 0.11960 -0.32128 0.11771 Cosine: 0.623 > 0.500 Length: 1.648 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01672866 RMS(Int)= 0.00010057 Iteration 2 RMS(Cart)= 0.00015606 RMS(Int)= 0.00004145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69815 -0.00076 0.00009 -0.00079 -0.00070 2.69745 R2 1.83643 -0.00001 0.00020 0.00003 0.00023 1.83666 R3 2.65223 0.00008 0.00000 0.00017 0.00018 2.65240 R4 1.83366 -0.00007 -0.00007 -0.00017 -0.00024 1.83342 R5 2.67612 -0.00067 -0.00001 -0.00190 -0.00191 2.67420 R6 1.83266 -0.00008 0.00002 -0.00023 -0.00021 1.83245 R7 2.67974 -0.00030 -0.00032 -0.00067 -0.00099 2.67875 R8 2.72903 0.00038 0.00009 0.00080 0.00088 2.72991 R9 2.30401 -0.00047 -0.00005 -0.00060 -0.00066 2.30335 R10 2.64675 -0.00019 0.00114 -0.00208 -0.00093 2.64582 R11 1.91922 0.00054 0.00009 0.00023 0.00032 1.91954 R12 1.91655 0.00078 0.00007 0.00086 0.00093 1.91748 R13 2.75324 0.00017 0.00105 0.00120 0.00225 2.75549 R14 2.59249 0.00055 0.00011 0.00095 0.00107 2.59356 R15 2.63810 0.00088 0.00007 0.00189 0.00195 2.64006 R16 2.60703 0.00050 -0.00046 0.00154 0.00110 2.60813 R17 2.58745 0.00054 -0.00030 0.00071 0.00043 2.58788 R18 1.92725 0.00000 0.00034 -0.00013 0.00021 1.92746 R19 2.44443 0.00002 -0.00016 0.00027 0.00011 2.44454 R20 2.68987 0.00010 0.00074 -0.00027 0.00044 2.69031 R21 2.61334 0.00089 0.00010 0.00163 0.00173 2.61507 R22 2.46919 -0.00032 -0.00003 -0.00089 -0.00093 2.46827 R23 2.89451 -0.00029 0.00033 -0.00111 -0.00078 2.89373 R24 2.07909 0.00010 0.00006 0.00024 0.00030 2.07938 R25 2.07734 0.00002 -0.00019 -0.00020 -0.00039 2.07695 R26 2.92324 0.00019 0.00021 0.00072 0.00095 2.92419 R27 2.07117 0.00004 -0.00007 0.00016 0.00009 2.07127 R28 2.91593 -0.00021 -0.00005 0.00004 -0.00001 2.91592 R29 2.07071 -0.00001 -0.00001 -0.00015 -0.00017 2.07054 R30 2.89881 0.00023 0.00036 0.00129 0.00166 2.90047 R31 2.07870 -0.00002 -0.00007 -0.00022 -0.00029 2.07841 R32 2.07792 0.00001 -0.00009 -0.00002 -0.00011 2.07781 R33 2.61022 -0.00021 0.00011 -0.00096 -0.00085 2.60937 R34 2.77266 0.00112 0.00011 0.00295 0.00303 2.77570 R35 2.04546 0.00017 0.00025 0.00062 0.00086 2.04633 A1 1.89040 -0.00033 0.00056 0.00078 0.00134 1.89174 A2 1.88286 0.00001 0.00026 0.00010 0.00037 1.88323 A3 1.89177 0.00012 0.00026 0.00089 0.00116 1.89292 A4 1.93098 0.00003 0.00049 0.00000 0.00031 1.93129 A5 1.98782 -0.00009 -0.00354 0.00518 0.00172 1.98954 A6 1.90870 0.00030 -0.00463 0.00518 0.00064 1.90934 A7 1.94342 -0.00047 -0.00346 0.00234 -0.00097 1.94245 A8 2.24007 0.00036 -0.00036 0.00121 0.00078 2.24085 A9 2.19202 -0.00016 -0.00052 -0.00112 -0.00170 2.19031 A10 1.82672 -0.00021 -0.00010 -0.00165 -0.00176 1.82496 A11 2.01431 0.00006 0.00037 0.00019 0.00040 2.01471 A12 2.12791 -0.00000 -0.00071 0.00031 -0.00067 2.12724 A13 2.14094 -0.00005 0.00099 -0.00047 0.00026 2.14120 A14 2.12881 0.00022 -0.00030 0.00082 0.00053 2.12933 A15 1.83700 -0.00006 0.00007 -0.00059 -0.00052 1.83648 A16 1.88964 -0.00011 0.00033 -0.00109 -0.00076 1.88888 A17 1.93660 0.00010 0.00016 0.00019 0.00035 1.93695 A18 1.92854 0.00000 -0.00055 0.00079 0.00024 1.92878 A19 1.89777 0.00013 -0.00042 -0.00058 -0.00100 1.89677 A20 1.92782 -0.00008 0.00051 0.00070 0.00121 1.92903 A21 1.88353 -0.00004 -0.00003 -0.00000 -0.00004 1.88349 A22 1.89819 -0.00020 0.00058 0.00250 0.00311 1.90130 A23 1.84252 -0.00011 0.00075 0.00127 0.00195 1.84447 A24 1.93927 0.00028 -0.00044 -0.00113 -0.00155 1.93772 A25 1.98285 0.00033 -0.00072 0.00080 0.00010 1.98295 A26 1.89026 -0.00005 0.00006 -0.00152 -0.00147 1.88879 A27 1.91115 -0.00023 -0.00023 -0.00187 -0.00210 1.90905 A28 1.92927 0.00009 0.00150 0.00169 0.00321 1.93248 A29 1.84212 0.00003 -0.00086 -0.00108 -0.00200 1.84011 A30 1.86193 -0.00007 -0.00040 -0.00066 -0.00103 1.86090 A31 1.97731 -0.00028 -0.00088 0.00008 -0.00076 1.97655 A32 1.90617 0.00011 -0.00022 -0.00166 -0.00190 1.90427 A33 1.94296 0.00012 0.00090 0.00166 0.00257 1.94553 A34 2.00042 -0.00014 -0.00023 -0.00151 -0.00171 1.99870 A35 1.96975 -0.00001 0.00021 -0.00052 -0.00029 1.96946 A36 1.94205 0.00004 -0.00024 0.00026 0.00001 1.94206 A37 1.76694 0.00008 0.00033 -0.00004 0.00023 1.76717 A38 1.88418 0.00010 -0.00003 0.00221 0.00218 1.88636 A39 1.88982 -0.00007 0.00001 -0.00029 -0.00027 1.88956 A40 1.95378 0.00008 0.00024 0.00074 0.00098 1.95476 A41 1.87420 0.00020 -0.00024 0.00078 0.00055 1.87475 A42 1.94740 0.00003 -0.00013 0.00162 0.00148 1.94888 A43 1.75855 -0.00019 -0.00017 -0.00092 -0.00115 1.75740 A44 1.96678 -0.00009 0.00010 -0.00196 -0.00184 1.96495 A45 1.95310 -0.00005 0.00019 -0.00041 -0.00020 1.95291 A46 1.97975 0.00016 -0.00050 0.00058 0.00006 1.97981 A47 2.10547 -0.00000 0.00026 0.00007 0.00031 2.10578 A48 2.19688 -0.00016 0.00022 -0.00067 -0.00041 2.19648 A49 2.26223 -0.00018 0.00013 -0.00162 -0.00154 2.26069 A50 1.87395 0.00007 0.00010 0.00109 0.00120 1.87515 A51 2.14699 0.00010 -0.00023 0.00050 0.00030 2.14729 A52 2.11241 -0.00001 -0.00015 0.00021 0.00007 2.11248 A53 2.18203 0.00007 0.00028 0.00008 0.00038 2.18241 A54 1.98875 -0.00006 -0.00015 -0.00029 -0.00045 1.98829 A55 1.91336 0.00008 -0.00013 -0.00002 -0.00015 1.91321 A56 2.28059 0.00008 0.00001 0.00032 0.00030 2.28090 A57 2.08899 -0.00016 0.00010 -0.00044 -0.00037 2.08862 A58 1.97372 0.00012 0.00005 0.00118 0.00124 1.97496 A59 2.10777 -0.00020 -0.00010 -0.00183 -0.00193 2.10584 A60 2.20134 0.00009 0.00002 0.00064 0.00065 2.20199 D1 -2.92298 0.00005 0.02359 -0.00643 0.01716 -2.90582 D2 1.27889 -0.00010 0.02380 -0.00515 0.01865 1.29754 D3 -0.80965 -0.00012 0.02409 -0.00578 0.01831 -0.79133 D4 1.42198 0.00008 0.00490 0.00826 0.01318 1.43517 D5 -2.85058 0.00008 0.00532 0.00681 0.01211 -2.83847 D6 -0.72192 0.00002 0.00531 0.00625 0.01156 -0.71036 D7 -1.21705 -0.00007 0.00071 -0.00952 -0.00884 -1.22589 D8 -3.13156 0.00001 0.00092 -0.00921 -0.00826 -3.13982 D9 1.00541 -0.00009 0.00093 -0.01025 -0.00932 0.99609 D10 -2.37063 -0.00015 0.00765 0.00756 0.01522 -2.35541 D11 -0.23687 0.00007 0.00754 0.01061 0.01817 -0.21870 D12 1.83349 -0.00013 0.00747 0.00853 0.01600 1.84949 D13 1.93280 -0.00047 -0.00820 -0.01112 -0.01932 1.91348 D14 -0.21141 -0.00020 -0.00746 -0.01152 -0.01898 -0.23039 D15 -2.27988 -0.00032 -0.00787 -0.01258 -0.02045 -2.30033 D16 -0.86605 -0.00012 -0.01831 0.01387 -0.00450 -0.87055 D17 2.32269 -0.00015 -0.01801 0.01448 -0.00359 2.31910 D18 -3.05278 0.00033 -0.00789 0.00282 -0.00501 -3.05779 D19 0.13596 0.00031 -0.00759 0.00343 -0.00410 0.13186 D20 0.47561 -0.00033 -0.00434 0.00433 -0.00005 0.47556 D21 -1.57069 -0.00026 -0.00523 0.00058 -0.00463 -1.57531 D22 2.58509 -0.00014 -0.00449 0.00353 -0.00096 2.58413 D23 -2.93832 -0.00044 -0.01013 -0.00453 -0.01468 -2.95300 D24 1.29857 -0.00037 -0.01101 -0.00828 -0.01926 1.27931 D25 -0.82884 -0.00025 -0.01027 -0.00533 -0.01560 -0.84444 D26 -0.23726 -0.00041 -0.00548 -0.01074 -0.01623 -0.25349 D27 2.91011 -0.00021 -0.00441 -0.00586 -0.01029 2.89982 D28 3.13239 -0.00031 -0.00060 -0.00329 -0.00389 3.12851 D29 -0.00342 -0.00011 0.00047 0.00159 0.00205 -0.00137 D30 -2.92101 0.00011 0.00383 0.00492 0.00873 -2.91228 D31 0.24748 0.00001 0.00469 0.00535 0.01002 0.25750 D32 0.00076 0.00010 -0.00086 -0.00186 -0.00272 -0.00196 D33 -3.11393 0.00000 -0.00000 -0.00143 -0.00143 -3.11536 D34 -3.12784 0.00009 0.00262 0.00809 0.01070 -3.11714 D35 -0.03631 0.00012 0.00230 0.00747 0.00976 -0.02655 D36 0.02185 0.00005 -0.01075 0.00391 -0.00680 0.01505 D37 3.11338 0.00009 -0.01107 0.00328 -0.00774 3.10564 D38 -3.11955 -0.00007 -0.00208 -0.00600 -0.00810 -3.12765 D39 0.01546 -0.00029 -0.00329 -0.01155 -0.01485 0.00061 D40 0.01387 -0.00003 0.01130 -0.00178 0.00956 0.02343 D41 -3.13430 -0.00025 0.01009 -0.00733 0.00281 -3.13149 D42 3.09461 0.00003 -0.00170 -0.00150 -0.00318 3.09143 D43 0.00640 -0.00001 -0.00134 -0.00084 -0.00217 0.00423 D44 -3.09996 -0.00031 0.00134 -0.00836 -0.00702 -3.10698 D45 0.04044 0.00003 0.00110 -0.00198 -0.00088 0.03956 D46 -0.00438 -0.00002 -0.00053 -0.00023 -0.00077 -0.00514 D47 3.11290 -0.00009 -0.00323 -0.00669 -0.00993 3.10297 D48 0.00220 -0.00005 0.00087 0.00131 0.00217 0.00437 D49 3.11518 0.00005 -0.00004 0.00080 0.00075 3.11593 D50 0.87505 -0.00013 0.00264 -0.00040 0.00227 0.87732 D51 2.93840 -0.00020 0.00201 -0.00054 0.00144 2.93984 D52 -1.16833 -0.00016 0.00238 0.00041 0.00279 -1.16554 D53 2.98070 0.00001 0.00279 -0.00116 0.00166 2.98236 D54 -1.23914 -0.00007 0.00216 -0.00131 0.00082 -1.23831 D55 0.93731 -0.00003 0.00253 -0.00035 0.00218 0.93949 D56 -1.23873 -0.00001 0.00279 -0.00110 0.00172 -1.23701 D57 0.82462 -0.00009 0.00216 -0.00125 0.00088 0.82551 D58 3.00108 -0.00005 0.00253 -0.00030 0.00223 3.00331 D59 2.71094 0.00006 -0.00426 -0.00699 -0.01126 2.69968 D60 0.58547 0.00009 -0.00462 -0.00555 -0.01018 0.57529 D61 -1.39743 0.00010 -0.00476 -0.00601 -0.01077 -1.40820 D62 -1.49383 -0.00008 -0.00346 -0.00263 -0.00610 -1.49993 D63 2.66388 -0.00005 -0.00381 -0.00119 -0.00502 2.65886 D64 0.68098 -0.00004 -0.00396 -0.00165 -0.00561 0.67538 D65 0.62193 -0.00009 -0.00405 -0.00540 -0.00944 0.61250 D66 -1.50354 -0.00006 -0.00440 -0.00396 -0.00835 -1.51190 D67 2.79674 -0.00005 -0.00454 -0.00441 -0.00894 2.78780 D68 -1.42044 0.00002 0.00440 0.00657 0.01098 -1.40946 D69 0.56669 0.00018 0.00413 0.00727 0.01139 0.57808 D70 2.65074 -0.00002 0.00430 0.00536 0.00966 2.66039 D71 2.74951 0.00005 0.00364 0.00516 0.00880 2.75831 D72 -1.54655 0.00021 0.00337 0.00585 0.00921 -1.53734 D73 0.53750 0.00001 0.00354 0.00395 0.00748 0.54497 D74 0.59311 0.00002 0.00389 0.00601 0.00990 0.60300 D75 2.58024 0.00018 0.00362 0.00671 0.01030 2.59054 D76 -1.61890 -0.00002 0.00379 0.00480 0.00857 -1.61033 D77 -0.78277 0.00002 0.00023 0.00183 0.00206 -0.78071 D78 -2.82937 -0.00006 0.00013 0.00113 0.00127 -2.82810 D79 1.35993 0.00017 0.00002 0.00414 0.00416 1.36409 D80 1.36397 -0.00010 0.00027 -0.00027 -0.00000 1.36397 D81 -0.68264 -0.00018 0.00017 -0.00097 -0.00078 -0.68342 D82 -2.77652 0.00005 0.00006 0.00203 0.00210 -2.77442 D83 -2.94057 0.00002 0.00038 0.00206 0.00243 -2.93814 D84 1.29601 -0.00006 0.00028 0.00136 0.00165 1.29766 D85 -0.79787 0.00017 0.00018 0.00436 0.00454 -0.79334 D86 0.00494 0.00009 0.00002 -0.00090 -0.00088 0.00406 D87 -3.11541 0.00014 0.00237 0.00473 0.00711 -3.10831 D88 -3.13134 0.00027 0.00100 0.00359 0.00459 -3.12675 D89 0.03149 0.00032 0.00335 0.00922 0.01258 0.04407 D90 -0.03254 0.00025 0.00061 0.01163 0.01225 -0.02030 D91 3.08268 0.00018 -0.00231 0.00463 0.00232 3.08500 D92 3.11030 -0.00011 0.00086 0.00495 0.00582 3.11612 D93 -0.05767 -0.00018 -0.00206 -0.00204 -0.00411 -0.06177 Item Value Threshold Converged? Maximum Force 0.001120 0.002500 YES RMS Force 0.000238 0.001667 YES Maximum Displacement 0.071540 0.010000 NO RMS Displacement 0.016762 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.611664 0.000000 3 O 4.845550 2.698351 0.000000 4 O 2.741615 3.599914 3.018790 0.000000 5 O 6.860005 7.170639 8.786425 6.433859 0.000000 6 N 3.342717 7.290496 7.505887 4.718986 4.642592 7 N 4.334737 3.246511 4.332392 2.340325 4.605658 8 N 2.907894 5.149982 5.614990 2.804992 4.075216 9 N 4.895837 6.864149 7.850079 5.151291 2.302557 10 N 6.148684 4.565216 6.369015 4.574405 3.071337 11 C 1.427430 4.515610 3.780833 2.448932 7.122941 12 C 3.922647 2.483369 2.897226 1.417532 6.006225 13 C 2.397839 3.647128 2.453468 1.444605 7.397984 14 C 4.210800 1.403591 2.378767 2.364227 6.599746 15 C 3.782349 2.449167 1.415126 2.377827 7.817285 16 C 3.637694 6.362409 6.959064 4.161752 3.475449 17 C 3.940251 4.356848 5.339708 2.840072 3.600162 18 C 5.669482 6.343394 7.733728 5.267101 1.218883 19 C 5.206088 5.018170 6.461604 4.177084 2.387285 20 C 5.693523 3.468724 5.171980 3.679260 4.279905 21 H 0.971920 6.179835 5.655801 3.569495 6.698680 22 H 6.015526 0.970204 3.653261 4.079483 6.584671 23 H 4.970149 3.618500 0.969692 3.529036 9.575429 24 H 3.053131 7.486552 7.369048 4.517538 5.373562 25 H 4.303107 8.175104 8.506083 5.711302 4.601410 26 H 1.966580 5.081366 5.064031 2.210393 5.093482 27 H 2.091181 5.050044 4.001627 3.380643 8.116723 28 H 2.084450 4.167587 4.114462 2.805016 6.445203 29 H 4.795750 2.599438 2.798694 2.079791 6.656836 30 H 2.694799 4.443772 2.584386 2.047672 8.297402 31 H 3.957600 2.073608 3.313701 2.766801 6.008549 32 H 4.068086 2.893268 2.088130 3.316183 8.320292 33 H 6.432012 3.186322 5.035677 4.136563 5.202555 6 7 8 9 10 6 N 0.000000 7 N 4.798378 0.000000 8 N 2.324257 2.480211 0.000000 9 N 2.341036 4.090718 2.381056 0.000000 10 N 5.471897 2.256766 3.567657 3.770547 0.000000 11 C 4.353985 4.060243 3.367410 5.456795 5.983632 12 C 5.396888 1.458142 3.163001 5.223486 3.637488 13 C 5.206336 3.482164 3.655382 5.980027 5.665285 14 C 6.028137 2.515629 3.965193 5.897303 4.305069 15 C 6.368153 3.677449 4.584742 6.762613 5.708864 16 C 1.400109 3.654298 1.380160 1.293595 4.081491 17 C 3.568263 1.372453 1.369447 2.732556 2.259388 18 C 3.666186 3.609701 2.857720 1.423649 2.592807 19 C 4.114083 2.219491 2.417339 2.424876 1.383835 20 C 5.748172 1.397057 3.540627 4.498760 1.306151 21 H 2.872111 4.826723 3.037085 4.632191 6.398554 22 H 7.270707 3.140434 5.126285 6.551591 3.982531 23 H 7.901963 5.158825 6.184247 8.483070 7.263186 24 H 1.015778 4.964619 2.555272 3.101447 5.908070 25 H 1.014685 5.607128 3.187603 2.405512 5.975155 26 H 2.510878 2.800946 1.019969 3.290614 4.361832 27 H 5.152346 5.092455 4.430979 6.422000 7.012551 28 H 4.176850 3.757582 3.105308 4.944517 5.418464 29 H 6.313706 2.080135 4.068088 6.058582 4.007222 30 H 5.755270 4.329441 4.407554 6.768794 6.565638 31 H 5.456069 2.610125 3.564869 5.274250 4.103324 32 H 6.747613 4.513450 5.181371 7.238361 6.395051 33 H 6.788420 2.160346 4.533553 5.578175 2.132590 11 12 13 14 15 11 C 0.000000 12 C 3.357062 0.000000 13 C 1.531298 2.353919 0.000000 14 C 3.166696 1.547413 2.369712 0.000000 15 C 2.567321 2.382664 1.543041 1.534860 0.000000 16 C 4.327035 4.514935 4.903166 5.222379 5.860598 17 C 4.005733 2.548618 3.907036 3.430469 4.443482 18 C 5.961988 4.957940 6.229196 5.620247 6.745925 19 C 5.272057 3.634689 5.235243 4.375461 5.596467 20 C 5.356647 2.538427 4.765671 3.274842 4.667857 21 H 1.964051 4.615959 3.236037 4.793639 4.482224 22 H 4.996433 2.824363 4.303847 1.936104 3.259595 23 H 3.936398 3.707946 2.700679 3.231698 1.952367 24 H 4.281414 5.399267 5.020273 6.170674 6.339229 25 H 5.318966 6.326548 6.216575 6.952653 7.352546 26 H 2.568112 2.995695 2.885063 3.764835 4.045942 27 H 1.100361 4.262727 2.152868 3.822025 2.888873 28 H 1.099076 3.310505 2.175553 2.878120 2.733010 29 H 4.253902 1.096068 3.003117 2.172902 2.835260 30 H 2.154947 3.133186 1.095684 3.301899 2.195258 31 H 2.918228 2.158829 2.688169 1.099849 2.150243 32 H 2.677811 3.358944 2.212016 2.196203 1.099527 33 H 5.949775 2.820467 5.148928 3.402349 4.791336 16 17 18 19 20 16 C 0.000000 17 C 2.324588 0.000000 18 C 2.377413 2.464147 0.000000 19 C 2.716315 1.380822 1.468835 0.000000 20 C 4.446310 2.190799 3.583308 2.137808 0.000000 21 H 3.418075 4.204414 5.561169 5.330870 6.115422 22 H 6.226092 4.172343 5.875455 4.579806 3.026308 23 H 7.503728 6.073802 8.484867 7.265686 6.084459 24 H 2.036834 3.869834 4.345081 4.606220 6.034396 25 H 1.983318 4.302282 3.828246 4.591847 6.425563 26 H 2.105279 2.103371 3.876837 3.347977 4.078923 27 H 5.292199 5.088656 6.978002 6.327788 6.354375 28 H 3.969852 3.600091 5.349443 4.712758 4.916412 29 H 5.407642 3.343828 5.675291 4.275154 2.761779 30 H 5.617184 4.769143 7.105747 6.130163 5.621733 31 H 4.662799 3.132244 5.054945 3.981820 3.350203 32 H 6.345611 5.139381 7.280787 6.235037 5.445315 33 H 5.510779 3.220244 4.613048 3.195373 1.082870 21 22 23 24 25 21 H 0.000000 22 H 6.487112 0.000000 23 H 5.795129 4.578956 0.000000 24 H 2.735323 7.577312 7.684972 0.000000 25 H 3.740989 8.086297 8.912523 1.676306 0.000000 26 H 2.292459 5.245914 5.513363 2.435318 3.502813 27 H 2.433743 5.611783 3.929406 5.055317 6.068161 28 H 2.250855 4.472268 4.449866 4.362040 5.084268 29 H 5.568266 3.019136 3.629151 6.232347 7.232200 30 H 3.614582 5.196402 2.477754 5.392594 6.763942 31 H 4.337335 2.209417 4.058454 5.750682 6.326851 32 H 4.616738 3.638148 2.323095 6.791785 7.702196 33 H 6.937726 2.725485 5.982997 7.026727 7.492434 26 27 28 29 30 26 H 0.000000 27 H 3.620509 0.000000 28 H 2.594937 1.778435 0.000000 29 H 3.903533 5.076909 4.332151 0.000000 30 H 3.522624 2.431583 3.069096 3.518936 0.000000 31 H 3.484645 3.597329 2.271031 3.043690 3.754414 32 H 4.639557 2.635551 2.709005 3.887338 2.784188 33 H 4.958865 6.879847 5.561750 2.672379 5.939727 31 32 33 31 H 0.000000 32 H 2.424614 0.000000 33 H 3.717494 5.587570 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.857282 2.984128 -0.020732 2 8 0 -2.661759 -2.242050 0.939320 3 8 0 -4.254025 -0.459177 -0.312538 4 8 0 -1.496241 0.523945 -1.048196 5 8 0 4.442084 -1.328334 0.594942 6 7 0 2.482172 2.837358 -0.004563 7 7 0 -0.000329 -1.223178 -0.615840 8 7 0 1.184481 0.937367 -0.333497 9 7 0 3.483861 0.736991 0.251417 10 7 0 1.749406 -2.582205 -0.186344 11 6 0 -1.756718 2.177414 0.739388 12 6 0 -1.406389 -0.842927 -0.683523 13 6 0 -2.458856 1.210548 -0.218237 14 6 0 -2.147193 -0.964340 0.669605 15 6 0 -3.243582 0.097412 0.507095 16 6 0 2.435625 1.438378 -0.036061 17 6 0 1.085492 -0.428445 -0.345618 18 6 0 3.453097 -0.685882 0.286992 19 6 0 2.153194 -1.262853 -0.080206 20 6 0 0.482097 -2.528991 -0.497997 21 1 0 -0.260804 3.441901 0.595130 22 1 0 -1.941106 -2.784400 1.296827 23 1 0 -4.955063 0.200998 -0.426628 24 1 0 2.073898 3.282694 -0.821137 25 1 0 3.440025 3.139507 0.139694 26 1 0 0.390164 1.548825 -0.521951 27 1 0 -2.518535 2.797260 1.235594 28 1 0 -1.213140 1.622723 1.517082 29 1 0 -1.898650 -1.481218 -1.426241 30 1 0 -3.104989 1.781413 -0.894364 31 1 0 -1.462531 -0.633959 1.464434 32 1 0 -3.643150 0.425987 1.477324 33 1 0 -0.166089 -3.376045 -0.684975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5692781 0.2722847 0.1968908 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1696.5208167920 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71579150 A.U. after 12 cycles Convg = 0.5847D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000447424 RMS 0.000122462 Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 9.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00192 0.00325 0.00572 0.00870 0.00972 Eigenvalues --- 0.01345 0.01541 0.01608 0.01764 0.02050 Eigenvalues --- 0.02338 0.02419 0.02470 0.02651 0.02886 Eigenvalues --- 0.03004 0.03236 0.03395 0.03806 0.03991 Eigenvalues --- 0.04309 0.04877 0.04949 0.05327 0.05564 Eigenvalues --- 0.05713 0.05841 0.05879 0.06125 0.06489 Eigenvalues --- 0.07152 0.07614 0.07915 0.08697 0.09987 Eigenvalues --- 0.11651 0.12851 0.13997 0.15347 0.15937 Eigenvalues --- 0.15975 0.16019 0.16124 0.16404 0.16500 Eigenvalues --- 0.17419 0.17786 0.20184 0.21102 0.23141 Eigenvalues --- 0.23631 0.23925 0.24753 0.24993 0.25099 Eigenvalues --- 0.25126 0.25431 0.25784 0.27341 0.27821 Eigenvalues --- 0.30363 0.33918 0.34103 0.34314 0.34369 Eigenvalues --- 0.34511 0.34624 0.35467 0.38444 0.39515 Eigenvalues --- 0.40069 0.40617 0.41188 0.41811 0.44346 Eigenvalues --- 0.45124 0.47256 0.51309 0.51356 0.51427 Eigenvalues --- 0.51694 0.52796 0.54666 0.55877 0.57697 Eigenvalues --- 0.60403 0.60815 0.61200 0.62708 0.64431 Eigenvalues --- 0.69005 0.72076 0.982671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.191 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92245 0.26113 -0.17991 -0.21862 0.16875 DIIS coeff's: 0.19410 -0.14790 Cosine: 0.524 > 0.500 Length: 1.987 GDIIS step was calculated using 7 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00486758 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00002556 RMS(Int)= 0.00002958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69745 -0.00045 -0.00059 -0.00073 -0.00132 2.69613 R2 1.83666 -0.00001 -0.00021 0.00024 0.00003 1.83669 R3 2.65240 0.00015 -0.00020 0.00054 0.00034 2.65274 R4 1.83342 -0.00001 -0.00004 -0.00003 -0.00007 1.83335 R5 2.67420 -0.00030 -0.00070 -0.00069 -0.00138 2.67282 R6 1.83245 -0.00002 -0.00003 -0.00005 -0.00008 1.83237 R7 2.67875 0.00006 -0.00026 -0.00015 -0.00040 2.67835 R8 2.72991 0.00021 0.00025 0.00031 0.00055 2.73046 R9 2.30335 -0.00016 -0.00028 -0.00015 -0.00043 2.30292 R10 2.64582 0.00029 0.00057 0.00050 0.00107 2.64689 R11 1.91954 0.00043 0.00043 0.00070 0.00114 1.92068 R12 1.91748 0.00039 0.00061 0.00055 0.00116 1.91864 R13 2.75549 -0.00018 -0.00055 0.00035 -0.00020 2.75529 R14 2.59356 0.00006 0.00044 -0.00021 0.00023 2.59379 R15 2.64006 0.00033 0.00078 0.00037 0.00115 2.64121 R16 2.60813 -0.00014 0.00057 -0.00064 -0.00008 2.60804 R17 2.58788 -0.00007 0.00042 -0.00048 -0.00007 2.58781 R18 1.92746 -0.00006 0.00024 -0.00019 0.00005 1.92751 R19 2.44454 -0.00009 -0.00004 -0.00017 -0.00021 2.44433 R20 2.69031 -0.00002 0.00026 0.00001 0.00028 2.69059 R21 2.61507 0.00031 0.00075 0.00037 0.00113 2.61619 R22 2.46827 -0.00005 -0.00033 -0.00002 -0.00035 2.46792 R23 2.89373 0.00012 -0.00049 0.00010 -0.00038 2.89335 R24 2.07938 0.00003 0.00012 0.00006 0.00018 2.07956 R25 2.07695 0.00007 0.00005 0.00016 0.00021 2.07716 R26 2.92419 0.00006 0.00016 0.00028 0.00044 2.92463 R27 2.07127 0.00000 0.00010 0.00000 0.00011 2.07137 R28 2.91592 -0.00009 0.00074 -0.00082 -0.00009 2.91584 R29 2.07054 -0.00001 -0.00000 -0.00001 -0.00001 2.07053 R30 2.90047 -0.00003 0.00053 -0.00020 0.00033 2.90080 R31 2.07841 -0.00006 -0.00001 -0.00017 -0.00018 2.07823 R32 2.07781 0.00008 -0.00001 0.00022 0.00021 2.07802 R33 2.60937 -0.00009 -0.00033 -0.00026 -0.00060 2.60878 R34 2.77570 0.00014 0.00107 0.00018 0.00125 2.77695 R35 2.04633 -0.00012 0.00033 -0.00025 0.00008 2.04641 A1 1.89174 -0.00008 0.00110 -0.00106 0.00004 1.89178 A2 1.88323 -0.00001 0.00003 0.00015 0.00018 1.88340 A3 1.89292 0.00001 0.00056 -0.00018 0.00038 1.89330 A4 1.93129 -0.00002 -0.00000 -0.00022 -0.00020 1.93110 A5 1.98954 -0.00020 -0.00192 -0.00204 -0.00383 1.98572 A6 1.90934 0.00018 -0.00239 -0.00045 -0.00270 1.90664 A7 1.94245 -0.00035 -0.00397 -0.00316 -0.00688 1.93557 A8 2.24085 0.00021 0.00059 -0.00077 -0.00016 2.24069 A9 2.19031 -0.00022 -0.00031 -0.00007 -0.00033 2.18998 A10 1.82496 0.00000 -0.00011 -0.00031 -0.00042 1.82454 A11 2.01471 0.00004 0.00004 -0.00008 -0.00005 2.01466 A12 2.12724 0.00013 -0.00030 0.00107 0.00083 2.12806 A13 2.14120 -0.00017 0.00006 -0.00110 -0.00099 2.14021 A14 2.12933 0.00006 0.00062 -0.00003 0.00057 2.12990 A15 1.83648 -0.00001 -0.00002 0.00002 -0.00001 1.83647 A16 1.88888 -0.00010 -0.00083 -0.00017 -0.00100 1.88788 A17 1.93695 -0.00014 0.00080 -0.00073 0.00007 1.93701 A18 1.92878 0.00018 -0.00015 0.00116 0.00102 1.92980 A19 1.89677 0.00019 0.00069 0.00024 0.00094 1.89771 A20 1.92903 -0.00007 -0.00015 -0.00047 -0.00062 1.92841 A21 1.88349 -0.00005 -0.00034 -0.00006 -0.00041 1.88308 A22 1.90130 -0.00000 -0.00096 -0.00010 -0.00108 1.90022 A23 1.84447 0.00001 0.00029 0.00005 0.00034 1.84481 A24 1.93772 0.00000 0.00074 0.00011 0.00086 1.93857 A25 1.98295 0.00003 0.00042 -0.00018 0.00022 1.98317 A26 1.88879 -0.00006 0.00005 -0.00005 -0.00000 1.88879 A27 1.90905 0.00002 -0.00046 0.00018 -0.00028 1.90877 A28 1.93248 -0.00018 -0.00058 -0.00064 -0.00123 1.93125 A29 1.84011 -0.00007 0.00029 -0.00061 -0.00031 1.83980 A30 1.86090 0.00011 0.00016 -0.00015 0.00001 1.86092 A31 1.97655 0.00038 0.00024 0.00154 0.00178 1.97833 A32 1.90427 -0.00011 -0.00035 0.00000 -0.00034 1.90393 A33 1.94553 -0.00016 0.00023 -0.00027 -0.00003 1.94549 A34 1.99870 -0.00002 -0.00004 -0.00061 -0.00066 1.99805 A35 1.96946 0.00002 -0.00026 0.00016 -0.00010 1.96936 A36 1.94206 -0.00002 0.00001 0.00020 0.00022 1.94228 A37 1.76717 -0.00005 0.00000 -0.00044 -0.00043 1.76674 A38 1.88636 0.00005 0.00034 0.00076 0.00110 1.88746 A39 1.88956 0.00001 -0.00004 -0.00009 -0.00014 1.88942 A40 1.95476 -0.00004 0.00048 0.00002 0.00050 1.95526 A41 1.87475 0.00001 0.00019 0.00027 0.00047 1.87522 A42 1.94888 0.00005 0.00003 0.00097 0.00101 1.94989 A43 1.75740 0.00012 0.00015 -0.00034 -0.00019 1.75721 A44 1.96495 -0.00006 -0.00080 -0.00032 -0.00113 1.96382 A45 1.95291 -0.00007 0.00000 -0.00074 -0.00074 1.95217 A46 1.97981 0.00008 0.00093 -0.00076 0.00019 1.98000 A47 2.10578 -0.00004 -0.00057 0.00055 -0.00000 2.10577 A48 2.19648 -0.00004 -0.00041 0.00023 -0.00021 2.19626 A49 2.26069 -0.00010 -0.00038 -0.00089 -0.00124 2.25944 A50 1.87515 0.00003 0.00002 0.00051 0.00053 1.87568 A51 2.14729 0.00007 0.00036 0.00036 0.00068 2.14797 A52 2.11248 0.00001 0.00007 0.00004 0.00011 2.11258 A53 2.18241 0.00002 0.00023 0.00004 0.00027 2.18267 A54 1.98829 -0.00003 -0.00027 -0.00009 -0.00037 1.98793 A55 1.91321 0.00003 0.00013 -0.00027 -0.00015 1.91306 A56 2.28090 0.00007 0.00003 0.00042 0.00045 2.28134 A57 2.08862 -0.00010 -0.00016 -0.00024 -0.00043 2.08819 A58 1.97496 -0.00005 0.00001 0.00006 0.00006 1.97503 A59 2.10584 0.00001 -0.00066 0.00002 -0.00064 2.10520 A60 2.20199 0.00004 0.00068 -0.00007 0.00061 2.20261 D1 -2.90582 -0.00001 -0.00514 0.00489 -0.00025 -2.90607 D2 1.29754 -0.00009 -0.00595 0.00513 -0.00082 1.29672 D3 -0.79133 -0.00005 -0.00594 0.00492 -0.00102 -0.79236 D4 1.43517 0.00008 -0.00116 0.00763 0.00646 1.44162 D5 -2.83847 0.00003 -0.00137 0.00676 0.00539 -2.83308 D6 -0.71036 0.00005 -0.00161 0.00691 0.00531 -0.70505 D7 -1.22589 0.00004 0.00173 -0.00274 -0.00101 -1.22691 D8 -3.13982 -0.00008 0.00121 -0.00249 -0.00128 -3.14110 D9 0.99609 -0.00003 0.00106 -0.00237 -0.00131 0.99478 D10 -2.35541 -0.00008 -0.00159 0.00320 0.00161 -2.35380 D11 -0.21870 -0.00003 -0.00150 0.00296 0.00147 -0.21723 D12 1.84949 -0.00001 -0.00149 0.00327 0.00178 1.85127 D13 1.91348 0.00035 0.00215 -0.00300 -0.00084 1.91264 D14 -0.23039 0.00004 0.00201 -0.00412 -0.00210 -0.23249 D15 -2.30033 0.00020 0.00151 -0.00343 -0.00191 -2.30224 D16 -0.87055 -0.00009 -0.00325 -0.00321 -0.00655 -0.87710 D17 2.31910 -0.00008 -0.00220 -0.00370 -0.00599 2.31310 D18 -3.05779 0.00039 0.00450 0.00287 0.00746 -3.05032 D19 0.13186 0.00040 0.00555 0.00238 0.00802 0.13988 D20 0.47556 0.00009 -0.00119 0.00089 -0.00029 0.47528 D21 -1.57531 0.00005 -0.00111 0.00101 -0.00011 -1.57543 D22 2.58413 0.00005 -0.00082 0.00093 0.00011 2.58424 D23 -2.95300 0.00004 0.00003 -0.00511 -0.00507 -2.95807 D24 1.27931 0.00000 0.00011 -0.00499 -0.00489 1.27441 D25 -0.84444 0.00000 0.00040 -0.00507 -0.00467 -0.84911 D26 -0.25349 -0.00005 -0.00037 -0.00474 -0.00514 -0.25863 D27 2.89982 -0.00004 0.00145 -0.00322 -0.00180 2.89801 D28 3.12851 0.00003 -0.00138 0.00023 -0.00113 3.12737 D29 -0.00137 0.00004 0.00044 0.00175 0.00220 0.00083 D30 -2.91228 0.00001 -0.00126 0.00457 0.00328 -2.90900 D31 0.25750 -0.00001 -0.00246 0.00444 0.00195 0.25945 D32 -0.00196 0.00001 -0.00020 -0.00034 -0.00054 -0.00250 D33 -3.11536 -0.00001 -0.00141 -0.00047 -0.00187 -3.11723 D34 -3.11714 0.00017 0.00225 0.00625 0.00851 -3.10864 D35 -0.02655 0.00016 0.00114 0.00678 0.00792 -0.01863 D36 0.01505 -0.00008 0.00141 -0.00689 -0.00550 0.00955 D37 3.10564 -0.00009 0.00030 -0.00635 -0.00609 3.09956 D38 -3.12765 -0.00011 -0.00107 -0.00389 -0.00498 -3.13262 D39 0.00061 -0.00012 -0.00315 -0.00562 -0.00877 -0.00816 D40 0.02343 0.00015 -0.00019 0.00935 0.00913 0.03256 D41 -3.13149 0.00013 -0.00226 0.00762 0.00533 -3.12617 D42 3.09143 -0.00005 0.00091 -0.00310 -0.00219 3.08924 D43 0.00423 -0.00004 0.00206 -0.00363 -0.00157 0.00266 D44 -3.10698 0.00004 0.00147 -0.00347 -0.00198 -3.10896 D45 0.03956 -0.00012 -0.00307 -0.00079 -0.00386 0.03570 D46 -0.00514 0.00008 0.00041 0.00232 0.00274 -0.00241 D47 3.10297 0.00004 -0.00062 -0.00098 -0.00159 3.10138 D48 0.00437 -0.00006 -0.00013 -0.00120 -0.00134 0.00304 D49 3.11593 -0.00004 0.00113 -0.00106 0.00005 3.11598 D50 0.87732 0.00013 0.00387 0.00631 0.01018 0.88750 D51 2.93984 0.00017 0.00400 0.00611 0.01011 2.94995 D52 -1.16554 0.00016 0.00422 0.00687 0.01108 -1.15446 D53 2.98236 0.00001 0.00474 0.00548 0.01022 2.99258 D54 -1.23831 0.00005 0.00487 0.00528 0.01015 -1.22816 D55 0.93949 0.00004 0.00509 0.00603 0.01112 0.95062 D56 -1.23701 0.00001 0.00465 0.00528 0.00993 -1.22708 D57 0.82551 0.00005 0.00479 0.00507 0.00986 0.83537 D58 3.00331 0.00004 0.00500 0.00583 0.01083 3.01414 D59 2.69968 -0.00001 0.00001 -0.00107 -0.00106 2.69862 D60 0.57529 0.00001 0.00035 -0.00066 -0.00032 0.57497 D61 -1.40820 -0.00000 0.00027 -0.00064 -0.00037 -1.40857 D62 -1.49993 0.00002 -0.00079 -0.00126 -0.00204 -1.50197 D63 2.65886 0.00003 -0.00045 -0.00086 -0.00131 2.65756 D64 0.67538 0.00002 -0.00053 -0.00084 -0.00136 0.67401 D65 0.61250 -0.00002 -0.00080 -0.00132 -0.00211 0.61039 D66 -1.51190 -0.00001 -0.00046 -0.00091 -0.00137 -1.51327 D67 2.78780 -0.00002 -0.00054 -0.00089 -0.00143 2.78637 D68 -1.40946 -0.00005 -0.00225 0.00345 0.00120 -1.40826 D69 0.57808 0.00001 -0.00176 0.00359 0.00183 0.57990 D70 2.66039 -0.00003 -0.00204 0.00238 0.00034 2.66074 D71 2.75831 -0.00000 -0.00186 0.00375 0.00189 2.76020 D72 -1.53734 0.00005 -0.00137 0.00389 0.00252 -1.53483 D73 0.54497 0.00001 -0.00165 0.00268 0.00103 0.54600 D74 0.60300 -0.00003 -0.00177 0.00279 0.00102 0.60403 D75 2.59054 0.00002 -0.00129 0.00293 0.00165 2.59219 D76 -1.61033 -0.00002 -0.00156 0.00172 0.00016 -1.61016 D77 -0.78071 0.00001 0.00184 -0.00092 0.00093 -0.77978 D78 -2.82810 0.00000 0.00117 -0.00088 0.00028 -2.82782 D79 1.36409 0.00004 0.00202 0.00002 0.00204 1.36613 D80 1.36397 -0.00003 0.00166 -0.00184 -0.00018 1.36379 D81 -0.68342 -0.00004 0.00099 -0.00181 -0.00082 -0.68424 D82 -2.77442 -0.00001 0.00184 -0.00090 0.00093 -2.77349 D83 -2.93814 0.00001 0.00203 -0.00122 0.00081 -2.93732 D84 1.29766 0.00000 0.00136 -0.00119 0.00017 1.29783 D85 -0.79334 0.00003 0.00221 -0.00029 0.00192 -0.79142 D86 0.00406 -0.00008 -0.00055 -0.00258 -0.00313 0.00093 D87 -3.10831 -0.00005 0.00035 0.00028 0.00062 -3.10769 D88 -3.12675 -0.00007 0.00112 -0.00117 -0.00005 -3.12680 D89 0.04407 -0.00003 0.00201 0.00169 0.00371 0.04777 D90 -0.02030 0.00003 -0.00255 0.00804 0.00550 -0.01480 D91 3.08500 -0.00002 -0.00367 0.00447 0.00082 3.08581 D92 3.11612 0.00020 0.00223 0.00524 0.00746 3.12358 D93 -0.06177 0.00015 0.00111 0.00167 0.00278 -0.05899 Item Value Threshold Converged? Maximum Force 0.000447 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.032835 0.010000 NO RMS Displacement 0.004870 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.616043 0.000000 3 O 4.843401 2.698302 0.000000 4 O 2.743971 3.599752 3.017875 0.000000 5 O 6.862459 7.172819 8.785606 6.431832 0.000000 6 N 3.339455 7.288629 7.499250 4.715178 4.642990 7 N 4.339578 3.247459 4.332195 2.339161 4.606502 8 N 2.912838 5.152373 5.612600 2.801408 4.075405 9 N 4.896222 6.863859 7.846056 5.147805 2.302565 10 N 6.153008 4.563967 6.368510 4.573558 3.072967 11 C 1.426730 4.515789 3.781600 2.447963 7.112898 12 C 3.926590 2.483194 2.896924 1.417319 6.006435 13 C 2.396254 3.647135 2.453247 1.444898 7.393576 14 C 4.215106 1.403769 2.378740 2.364555 6.599319 15 C 3.782872 2.449383 1.414394 2.377738 7.815330 16 C 3.638348 6.362352 6.954663 4.158074 3.475567 17 C 3.945238 4.358325 5.338712 2.838352 3.600059 18 C 5.672364 6.345113 7.732416 5.265018 1.218652 19 C 5.210278 5.019489 6.460852 4.175317 2.387853 20 C 5.698308 3.467491 5.172389 3.679133 4.281132 21 H 0.971937 6.185207 5.655124 3.570129 6.697368 22 H 6.021621 0.970165 3.653582 4.081469 6.589744 23 H 4.966634 3.618251 0.969649 3.528881 9.574150 24 H 3.055786 7.488922 7.367784 4.518060 5.370674 25 H 4.300991 8.173661 8.500082 5.707457 4.599604 26 H 1.971419 5.080386 5.058673 2.205268 5.093567 27 H 2.090693 5.044484 4.001330 3.381230 8.102583 28 H 2.084647 4.169107 4.118325 2.798720 6.425436 29 H 4.799080 2.598140 2.799380 2.080246 6.658041 30 H 2.687598 4.444244 2.584800 2.047927 8.292929 31 H 3.964651 2.073840 3.313243 2.768154 6.007717 32 H 4.067699 2.893856 2.088277 3.315858 8.316654 33 H 6.436182 3.182234 5.036030 4.136662 5.204357 6 7 8 9 10 6 N 0.000000 7 N 4.798287 0.000000 8 N 2.324842 2.479559 0.000000 9 N 2.341438 4.090516 2.380787 0.000000 10 N 5.473368 2.257175 3.568047 3.771718 0.000000 11 C 4.340642 4.056097 3.361915 5.444647 5.975959 12 C 5.395097 1.458037 3.162025 5.222154 3.637306 13 C 5.198091 3.480768 3.651763 5.973360 5.662441 14 C 6.024793 2.515919 3.966636 5.894931 4.302589 15 C 6.361767 3.677092 4.584006 6.758117 5.706549 16 C 1.400676 3.653999 1.380115 1.293483 4.082554 17 C 3.568690 1.372573 1.369410 2.732052 2.259499 18 C 3.666974 3.610386 2.858093 1.423800 2.594218 19 C 4.115092 2.219760 2.417471 2.425273 1.384430 20 C 5.748970 1.397668 3.540645 4.499274 1.305965 21 H 2.863255 4.829398 3.039623 4.628323 6.399859 22 H 7.271373 3.145105 5.131788 6.554106 3.984109 23 H 7.894584 5.158835 6.181682 8.478559 7.262788 24 H 1.016380 4.966050 2.555318 3.098844 5.909497 25 H 1.015299 5.606159 3.187146 2.404027 5.975207 26 H 2.512130 2.798970 1.019996 3.290666 4.361327 27 H 5.138201 5.086470 4.425396 6.407239 7.001109 28 H 4.155310 3.745716 3.091538 4.922157 5.401186 29 H 6.312809 2.080082 4.066355 6.058229 4.008440 30 H 5.745355 4.328574 4.402153 6.761513 6.564184 31 H 5.453786 2.611146 3.569478 5.272226 4.099410 32 H 6.739144 4.512598 5.180798 7.232035 6.391012 33 H 6.789032 2.160545 4.533282 5.578857 2.132784 11 12 13 14 15 11 C 0.000000 12 C 3.355439 0.000000 13 C 1.531095 2.353829 0.000000 14 C 3.166203 1.547648 2.369624 0.000000 15 C 2.568615 2.382565 1.542995 1.535036 0.000000 16 C 4.316017 4.513509 4.896708 5.220660 5.856489 17 C 3.999523 2.548531 3.904348 3.430795 4.442573 18 C 5.952377 4.957951 6.224846 5.619732 6.743856 19 C 5.264263 3.634552 5.231958 4.374984 5.594997 20 C 5.351240 2.538654 4.764242 3.272970 4.666601 21 H 1.963473 4.618662 3.234788 4.798287 4.484151 22 H 4.995416 2.827162 4.304115 1.936353 3.259222 23 H 3.938355 3.708112 2.701240 3.231777 1.951943 24 H 4.276829 5.400885 5.018615 6.172409 6.339088 25 H 5.307088 6.324505 6.209120 6.949715 7.346998 26 H 2.561924 2.992734 2.879428 3.763407 4.042412 27 H 1.100457 4.259694 2.153456 3.816298 2.886363 28 H 1.099187 3.304040 2.175011 2.877596 2.738175 29 H 4.253548 1.096124 3.004379 2.172942 2.835714 30 H 2.154513 3.133725 1.095676 3.302239 2.195188 31 H 2.917476 2.159790 2.688017 1.099752 2.150223 32 H 2.679023 3.358589 2.211264 2.195918 1.099641 33 H 5.944653 2.820234 5.147662 3.398807 4.789296 16 17 18 19 20 16 C 0.000000 17 C 2.324481 0.000000 18 C 2.377824 2.464150 0.000000 19 C 2.716846 1.380504 1.469499 0.000000 20 C 4.446791 2.191024 3.584312 2.138132 0.000000 21 H 3.414694 4.206501 5.560359 5.331933 6.117719 22 H 6.228873 4.177047 5.880150 4.584390 3.028298 23 H 7.498883 6.072839 8.483199 7.264833 6.085120 24 H 2.035362 3.870764 4.343187 4.606156 6.036294 25 H 1.982445 4.301426 3.826929 4.591194 6.425207 26 H 2.105731 2.102809 3.877127 3.347624 4.077784 27 H 5.280042 5.080771 6.965068 6.317059 6.345803 28 H 3.949242 3.584261 5.329745 4.695081 4.902670 29 H 5.406746 3.343863 5.676108 4.275629 2.763298 30 H 5.609548 4.766382 7.101238 6.127175 5.621847 31 H 4.662409 3.133729 5.054463 3.981419 3.347156 32 H 6.340194 5.137752 7.277204 6.232410 5.442755 33 H 5.511180 3.220367 4.614366 3.195896 1.082911 21 22 23 24 25 21 H 0.000000 22 H 6.493594 0.000000 23 H 5.793494 4.578708 0.000000 24 H 2.732521 7.581903 7.683497 0.000000 25 H 3.734052 8.087235 8.905894 1.673354 0.000000 26 H 2.295090 5.247715 5.508047 2.439369 3.503848 27 H 2.432974 5.603509 3.931776 5.052659 6.055277 28 H 2.251522 4.470810 4.455849 4.349661 5.064432 29 H 5.570450 3.021533 3.630476 6.234187 7.230836 30 H 3.608592 5.197379 2.478949 5.388875 6.754742 31 H 4.344868 2.208405 4.058031 5.754063 6.325083 32 H 4.618603 3.636354 2.323176 6.790619 7.694861 33 H 6.939705 2.724022 5.983751 7.028933 7.492084 26 27 28 29 30 26 H 0.000000 27 H 3.615866 0.000000 28 H 2.581347 1.778338 0.000000 29 H 3.900173 5.076232 4.327311 0.000000 30 H 3.515270 2.435971 3.069045 3.521445 0.000000 31 H 3.486391 3.588815 2.270094 3.044109 3.754323 32 H 4.636183 2.630189 2.718096 3.887713 2.783343 33 H 4.957181 6.871314 5.549268 2.674059 5.940661 31 32 33 31 H 0.000000 32 H 2.423385 0.000000 33 H 3.712275 5.584044 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.858189 2.987998 -0.022562 2 8 0 -2.664306 -2.242471 0.936638 3 8 0 -4.253304 -0.454132 -0.311467 4 8 0 -1.494886 0.523750 -1.047976 5 8 0 4.441694 -1.327508 0.594681 6 7 0 2.477793 2.837406 -0.000255 7 7 0 -0.001136 -1.224236 -0.617940 8 7 0 1.184363 0.935896 -0.341120 9 7 0 3.481218 0.737099 0.253086 10 7 0 1.747138 -2.583914 -0.182453 11 6 0 -1.747377 2.174941 0.741532 12 6 0 -1.406966 -0.843314 -0.684382 13 6 0 -2.454808 1.211583 -0.215409 14 6 0 -2.147243 -0.965080 0.669271 15 6 0 -3.241868 0.098942 0.508055 16 6 0 2.433406 1.437911 -0.036829 17 6 0 1.085227 -0.429903 -0.348114 18 6 0 3.452479 -0.686022 0.286359 19 6 0 2.152462 -1.264002 -0.081503 20 6 0 0.480395 -2.530619 -0.495605 21 1 0 -0.257377 3.444644 0.589942 22 1 0 -1.946140 -2.785385 1.298166 23 1 0 -4.953644 0.207033 -0.423729 24 1 0 2.076606 3.281665 -0.821663 25 1 0 3.437026 3.138154 0.142066 26 1 0 0.388192 1.546007 -0.526236 27 1 0 -2.506062 2.789860 1.248758 28 1 0 -1.195465 1.616810 1.511009 29 1 0 -1.900133 -1.481130 -1.426989 30 1 0 -3.100016 1.785692 -0.889658 31 1 0 -1.462440 -0.637057 1.464821 32 1 0 -3.639393 0.427586 1.479228 33 1 0 -0.169096 -3.377357 -0.679708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5689641 0.2725432 0.1969945 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1696.7047133166 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1038.71581208 A.U. after 10 cycles Convg = 0.6392D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000398464 RMS 0.000074817 Step number 21 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 4.63D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00214 0.00352 0.00545 0.00837 0.00935 Eigenvalues --- 0.01246 0.01452 0.01584 0.01644 0.02025 Eigenvalues --- 0.02330 0.02353 0.02482 0.02708 0.02896 Eigenvalues --- 0.03028 0.03324 0.03426 0.03705 0.03999 Eigenvalues --- 0.04301 0.04683 0.04997 0.05329 0.05587 Eigenvalues --- 0.05749 0.05850 0.05906 0.06167 0.06526 Eigenvalues --- 0.07198 0.07615 0.07943 0.08770 0.10005 Eigenvalues --- 0.11643 0.12807 0.13838 0.15543 0.15706 Eigenvalues --- 0.15969 0.16000 0.16024 0.16230 0.16529 Eigenvalues --- 0.17327 0.17654 0.20125 0.21342 0.23448 Eigenvalues --- 0.23688 0.23885 0.24864 0.25028 0.25094 Eigenvalues --- 0.25163 0.25633 0.25781 0.27358 0.27838 Eigenvalues --- 0.30497 0.33933 0.34102 0.34293 0.34352 Eigenvalues --- 0.34505 0.34625 0.35510 0.38859 0.39732 Eigenvalues --- 0.39970 0.40771 0.41215 0.41682 0.44263 Eigenvalues --- 0.45686 0.47453 0.51310 0.51369 0.51437 Eigenvalues --- 0.51677 0.52879 0.54833 0.56005 0.58200 Eigenvalues --- 0.60321 0.60656 0.61192 0.62775 0.64362 Eigenvalues --- 0.70101 0.72038 0.983471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.379 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14266 -0.01431 -0.13226 -0.06580 0.03721 DIIS coeff's: 0.03250 Cosine: 0.619 > 0.500 Length: 1.440 GDIIS step was calculated using 6 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00361122 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00002077 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69613 -0.00009 -0.00055 -0.00031 -0.00086 2.69527 R2 1.83669 0.00003 -0.00010 0.00016 0.00006 1.83676 R3 2.65274 0.00007 0.00002 0.00035 0.00037 2.65311 R4 1.83335 -0.00001 -0.00003 -0.00004 -0.00008 1.83327 R5 2.67282 0.00002 -0.00067 0.00000 -0.00067 2.67215 R6 1.83237 0.00002 -0.00005 0.00002 -0.00003 1.83234 R7 2.67835 0.00008 -0.00017 0.00005 -0.00011 2.67823 R8 2.73046 0.00013 0.00025 0.00034 0.00060 2.73106 R9 2.30292 0.00005 -0.00022 0.00004 -0.00018 2.30274 R10 2.64689 0.00040 0.00014 0.00075 0.00089 2.64779 R11 1.92068 0.00020 0.00045 0.00042 0.00086 1.92154 R12 1.91864 0.00008 0.00056 0.00015 0.00071 1.91934 R13 2.75529 0.00001 -0.00018 0.00025 0.00007 2.75536 R14 2.59379 0.00008 0.00034 0.00003 0.00037 2.59416 R15 2.64121 -0.00005 0.00064 -0.00001 0.00062 2.64183 R16 2.60804 -0.00025 0.00037 -0.00058 -0.00022 2.60782 R17 2.58781 0.00010 0.00029 -0.00004 0.00024 2.58805 R18 1.92751 -0.00016 0.00001 -0.00019 -0.00019 1.92733 R19 2.44433 -0.00009 -0.00003 -0.00021 -0.00023 2.44410 R20 2.69059 -0.00004 -0.00003 0.00023 0.00021 2.69080 R21 2.61619 -0.00009 0.00055 -0.00003 0.00053 2.61672 R22 2.46792 0.00003 -0.00029 0.00005 -0.00023 2.46769 R23 2.89335 0.00010 -0.00037 0.00026 -0.00011 2.89324 R24 2.07956 0.00000 0.00007 0.00008 0.00016 2.07972 R25 2.07716 0.00002 0.00007 0.00012 0.00019 2.07735 R26 2.92463 0.00004 0.00021 0.00009 0.00030 2.92493 R27 2.07137 -0.00003 0.00007 -0.00011 -0.00003 2.07134 R28 2.91584 -0.00013 0.00004 -0.00026 -0.00022 2.91562 R29 2.07053 0.00001 -0.00002 0.00006 0.00004 2.07057 R30 2.90080 0.00001 0.00030 0.00003 0.00032 2.90112 R31 2.07823 -0.00006 -0.00004 -0.00022 -0.00026 2.07797 R32 2.07802 0.00004 0.00007 0.00011 0.00017 2.07819 R33 2.60878 0.00009 -0.00024 0.00009 -0.00016 2.60862 R34 2.77695 -0.00024 0.00083 -0.00042 0.00042 2.77737 R35 2.04641 -0.00015 0.00013 -0.00026 -0.00013 2.04627 A1 1.89178 -0.00001 0.00008 0.00014 0.00022 1.89200 A2 1.88340 -0.00003 -0.00001 0.00010 0.00008 1.88349 A3 1.89330 0.00000 0.00026 0.00014 0.00040 1.89370 A4 1.93110 -0.00001 -0.00012 0.00028 0.00020 1.93130 A5 1.98572 -0.00013 -0.00081 -0.00077 -0.00158 1.98414 A6 1.90664 0.00018 -0.00027 0.00042 0.00017 1.90681 A7 1.93557 -0.00007 -0.00234 -0.00061 -0.00292 1.93265 A8 2.24069 0.00020 0.00063 -0.00026 0.00039 2.24108 A9 2.18998 -0.00023 -0.00036 -0.00094 -0.00126 2.18872 A10 1.82454 0.00003 -0.00031 0.00007 -0.00023 1.82431 A11 2.01466 0.00005 -0.00004 0.00017 0.00014 2.01480 A12 2.12806 -0.00003 0.00013 0.00015 0.00034 2.12840 A13 2.14021 -0.00003 -0.00030 -0.00057 -0.00081 2.13940 A14 2.12990 -0.00001 0.00038 -0.00020 0.00017 2.13007 A15 1.83647 0.00001 -0.00014 0.00012 -0.00003 1.83644 A16 1.88788 -0.00007 -0.00068 -0.00023 -0.00091 1.88698 A17 1.93701 -0.00000 0.00020 0.00059 0.00079 1.93781 A18 1.92980 0.00002 0.00030 -0.00011 0.00019 1.92999 A19 1.89771 0.00012 0.00058 0.00055 0.00113 1.89884 A20 1.92841 -0.00003 -0.00024 -0.00052 -0.00075 1.92766 A21 1.88308 -0.00004 -0.00015 -0.00027 -0.00043 1.88265 A22 1.90022 0.00004 -0.00006 -0.00025 -0.00031 1.89991 A23 1.84481 -0.00004 0.00011 0.00019 0.00032 1.84513 A24 1.93857 -0.00000 0.00024 0.00005 0.00029 1.93886 A25 1.98317 0.00004 0.00046 -0.00020 0.00025 1.98342 A26 1.88879 -0.00002 -0.00027 0.00018 -0.00008 1.88871 A27 1.90877 -0.00001 -0.00047 0.00002 -0.00045 1.90832 A28 1.93125 -0.00015 -0.00058 -0.00104 -0.00163 1.92962 A29 1.83980 0.00001 -0.00000 0.00019 0.00020 1.84000 A30 1.86092 0.00005 0.00012 -0.00018 -0.00007 1.86085 A31 1.97833 0.00018 0.00050 0.00124 0.00173 1.98006 A32 1.90393 -0.00002 -0.00023 0.00007 -0.00015 1.90378 A33 1.94549 -0.00007 0.00017 -0.00039 -0.00022 1.94528 A34 1.99805 -0.00003 -0.00026 -0.00025 -0.00052 1.99753 A35 1.96936 0.00002 -0.00023 0.00036 0.00012 1.96948 A36 1.94228 -0.00001 0.00010 -0.00026 -0.00016 1.94212 A37 1.76674 0.00004 -0.00013 0.00044 0.00033 1.76707 A38 1.88746 -0.00001 0.00059 -0.00040 0.00019 1.88765 A39 1.88942 0.00000 -0.00004 0.00016 0.00011 1.88953 A40 1.95526 -0.00005 0.00023 -0.00028 -0.00005 1.95521 A41 1.87522 0.00002 0.00030 -0.00002 0.00028 1.87550 A42 1.94989 -0.00000 0.00045 -0.00029 0.00016 1.95005 A43 1.75721 0.00004 -0.00011 0.00087 0.00077 1.75798 A44 1.96382 0.00001 -0.00070 0.00017 -0.00054 1.96328 A45 1.95217 -0.00002 -0.00019 -0.00036 -0.00055 1.95161 A46 1.98000 -0.00006 0.00039 -0.00056 -0.00016 1.97984 A47 2.10577 0.00004 -0.00021 0.00039 0.00020 2.10597 A48 2.19626 0.00002 -0.00020 0.00020 -0.00002 2.19624 A49 2.25944 0.00019 -0.00037 0.00020 -0.00015 2.25930 A50 1.87568 -0.00008 0.00014 -0.00001 0.00012 1.87580 A51 2.14797 -0.00011 0.00022 -0.00019 0.00001 2.14797 A52 2.11258 -0.00005 0.00008 -0.00021 -0.00014 2.11244 A53 2.18267 -0.00001 0.00010 0.00006 0.00015 2.18283 A54 1.98793 0.00006 -0.00016 0.00016 -0.00001 1.98792 A55 1.91306 0.00004 0.00009 -0.00007 0.00002 1.91309 A56 2.28134 -0.00004 0.00000 0.00004 0.00005 2.28139 A57 2.08819 -0.00000 -0.00014 0.00007 -0.00008 2.08811 A58 1.97503 0.00001 0.00022 -0.00011 0.00011 1.97514 A59 2.10520 0.00005 -0.00052 0.00033 -0.00019 2.10501 A60 2.20261 -0.00005 0.00032 -0.00023 0.00010 2.20270 D1 -2.90607 0.00003 -0.00757 0.00861 0.00104 -2.90503 D2 1.29672 -0.00007 -0.00798 0.00773 -0.00024 1.29647 D3 -0.79236 -0.00004 -0.00811 0.00777 -0.00034 -0.79270 D4 1.44162 0.00002 0.00065 0.00586 0.00651 1.44814 D5 -2.83308 0.00005 0.00014 0.00652 0.00667 -2.82641 D6 -0.70505 0.00006 -0.00001 0.00679 0.00678 -0.69827 D7 -1.22691 0.00000 -0.00035 -0.00213 -0.00247 -1.22938 D8 -3.14110 -0.00004 -0.00049 -0.00301 -0.00351 3.13858 D9 0.99478 -0.00002 -0.00074 -0.00237 -0.00311 0.99167 D10 -2.35380 -0.00003 -0.00039 0.00020 -0.00019 -2.35399 D11 -0.21723 0.00001 0.00020 -0.00007 0.00013 -0.21711 D12 1.85127 -0.00003 -0.00017 0.00010 -0.00007 1.85120 D13 1.91264 0.00015 -0.00008 0.00259 0.00251 1.91515 D14 -0.23249 0.00002 -0.00035 0.00156 0.00121 -0.23128 D15 -2.30224 0.00007 -0.00061 0.00200 0.00140 -2.30085 D16 -0.87710 0.00010 0.00135 0.00036 0.00170 -0.87540 D17 2.31310 0.00008 0.00175 -0.00047 0.00128 2.31438 D18 -3.05032 0.00015 0.00513 0.00139 0.00653 -3.04379 D19 0.13988 0.00013 0.00554 0.00057 0.00612 0.14600 D20 0.47528 -0.00001 0.00029 -0.00102 -0.00072 0.47455 D21 -1.57543 -0.00001 -0.00010 -0.00097 -0.00107 -1.57649 D22 2.58424 -0.00000 0.00039 -0.00100 -0.00060 2.58363 D23 -2.95807 -0.00005 0.00041 -0.00682 -0.00640 -2.96447 D24 1.27441 -0.00005 0.00002 -0.00676 -0.00675 1.26766 D25 -0.84911 -0.00004 0.00051 -0.00679 -0.00629 -0.85539 D26 -0.25863 -0.00010 -0.00104 -0.00525 -0.00631 -0.26494 D27 2.89801 -0.00012 0.00050 -0.00552 -0.00504 2.89298 D28 3.12737 -0.00002 -0.00112 -0.00027 -0.00138 3.12600 D29 0.00083 -0.00005 0.00042 -0.00054 -0.00011 0.00072 D30 -2.90900 0.00002 -0.00010 0.00441 0.00428 -2.90472 D31 0.25945 0.00001 -0.00105 0.00472 0.00366 0.26312 D32 -0.00250 0.00003 0.00011 -0.00027 -0.00016 -0.00266 D33 -3.11723 0.00002 -0.00083 0.00005 -0.00078 -3.11801 D34 -3.10864 0.00008 0.00246 0.00498 0.00744 -3.10120 D35 -0.01863 0.00010 0.00202 0.00586 0.00789 -0.01074 D36 0.00955 -0.00006 0.00176 -0.00674 -0.00500 0.00455 D37 3.09956 -0.00004 0.00132 -0.00586 -0.00455 3.09500 D38 -3.13262 -0.00010 -0.00127 -0.00506 -0.00633 -3.13896 D39 -0.00816 -0.00007 -0.00302 -0.00475 -0.00778 -0.01594 D40 0.03256 0.00003 -0.00054 0.00674 0.00617 0.03873 D41 -3.12617 0.00006 -0.00230 0.00704 0.00473 -3.12144 D42 3.08924 0.00000 -0.00000 -0.00086 -0.00088 3.08836 D43 0.00266 -0.00002 0.00044 -0.00178 -0.00134 0.00132 D44 -3.10896 -0.00004 -0.00107 -0.00226 -0.00332 -3.11228 D45 0.03570 -0.00008 -0.00184 -0.00322 -0.00506 0.03064 D46 -0.00241 -0.00003 0.00085 -0.00127 -0.00041 -0.00282 D47 3.10138 0.00003 -0.00034 -0.00025 -0.00058 3.10080 D48 0.00304 -0.00000 -0.00059 0.00095 0.00035 0.00339 D49 3.11598 0.00001 0.00040 0.00062 0.00101 3.11699 D50 0.88750 -0.00005 0.00044 -0.00220 -0.00177 0.88573 D51 2.94995 -0.00003 0.00036 -0.00186 -0.00150 2.94845 D52 -1.15446 -0.00001 0.00077 -0.00142 -0.00065 -1.15511 D53 2.99258 -0.00003 0.00062 -0.00130 -0.00069 2.99189 D54 -1.22816 -0.00001 0.00054 -0.00096 -0.00042 -1.22858 D55 0.95062 0.00001 0.00096 -0.00052 0.00043 0.95105 D56 -1.22708 -0.00002 0.00064 -0.00160 -0.00097 -1.22805 D57 0.83537 0.00000 0.00056 -0.00127 -0.00070 0.83467 D58 3.01414 0.00002 0.00098 -0.00082 0.00015 3.01430 D59 2.69862 -0.00001 -0.00052 -0.00089 -0.00141 2.69721 D60 0.57497 -0.00004 -0.00001 -0.00149 -0.00150 0.57346 D61 -1.40857 -0.00006 -0.00012 -0.00172 -0.00184 -1.41042 D62 -1.50197 0.00004 -0.00026 -0.00119 -0.00144 -1.50342 D63 2.65756 0.00000 0.00025 -0.00179 -0.00153 2.65602 D64 0.67401 -0.00001 0.00015 -0.00202 -0.00187 0.67214 D65 0.61039 0.00002 -0.00063 -0.00107 -0.00170 0.60869 D66 -1.51327 -0.00001 -0.00012 -0.00167 -0.00179 -1.51506 D67 2.78637 -0.00002 -0.00023 -0.00190 -0.00213 2.78424 D68 -1.40826 -0.00006 -0.00007 -0.00265 -0.00273 -1.41098 D69 0.57990 -0.00003 0.00030 -0.00233 -0.00202 0.57788 D70 2.66074 -0.00003 -0.00030 -0.00217 -0.00247 2.65827 D71 2.76020 0.00001 0.00036 -0.00222 -0.00186 2.75833 D72 -1.53483 0.00004 0.00073 -0.00189 -0.00116 -1.53599 D73 0.54600 0.00005 0.00013 -0.00173 -0.00160 0.54440 D74 0.60403 -0.00004 0.00015 -0.00295 -0.00281 0.60122 D75 2.59219 -0.00001 0.00052 -0.00263 -0.00210 2.59009 D76 -1.61016 -0.00000 -0.00008 -0.00247 -0.00254 -1.61271 D77 -0.77978 -0.00001 0.00072 0.00205 0.00277 -0.77701 D78 -2.82782 0.00002 0.00040 0.00198 0.00238 -2.82544 D79 1.36613 -0.00001 0.00136 0.00145 0.00281 1.36894 D80 1.36379 -0.00002 0.00020 0.00222 0.00242 1.36621 D81 -0.68424 0.00001 -0.00012 0.00215 0.00203 -0.68221 D82 -2.77349 -0.00002 0.00085 0.00162 0.00246 -2.77102 D83 -2.93732 -0.00001 0.00078 0.00203 0.00282 -2.93451 D84 1.29783 0.00002 0.00046 0.00196 0.00242 1.30025 D85 -0.79142 -0.00001 0.00143 0.00143 0.00286 -0.78856 D86 0.00093 0.00005 -0.00080 0.00113 0.00032 0.00125 D87 -3.10769 0.00000 0.00023 0.00024 0.00047 -3.10722 D88 -3.12680 0.00002 0.00062 0.00088 0.00149 -3.12530 D89 0.04777 -0.00002 0.00165 -0.00001 0.00164 0.04941 D90 -0.01480 -0.00001 0.00130 0.00188 0.00318 -0.01162 D91 3.08581 0.00005 0.00002 0.00298 0.00300 3.08881 D92 3.12358 0.00004 0.00211 0.00289 0.00500 3.12858 D93 -0.05899 0.00010 0.00083 0.00399 0.00482 -0.05418 Item Value Threshold Converged? Maximum Force 0.000398 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.014821 0.010000 NO RMS Displacement 0.003614 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.617008 0.000000 3 O 4.841847 2.697606 0.000000 4 O 2.740067 3.599664 3.019523 0.000000 5 O 6.859657 7.172144 8.785793 6.431805 0.000000 6 N 3.337031 7.289702 7.498892 4.714919 4.643409 7 N 4.336638 3.248290 4.334455 2.338883 4.606953 8 N 2.912482 5.157514 5.615918 2.801433 4.075423 9 N 4.893240 6.863549 7.845795 5.147656 2.302492 10 N 6.149606 4.560324 6.368705 4.573672 3.073507 11 C 1.426274 4.519379 3.781773 2.446795 7.109678 12 C 3.923996 2.483079 2.899218 1.417259 6.006368 13 C 2.395059 3.647576 2.452819 1.445216 7.392450 14 C 4.215821 1.403965 2.378846 2.364922 6.597440 15 C 3.782528 2.449784 1.414040 2.378073 7.812716 16 C 3.636233 6.363940 6.955425 4.158066 3.475497 17 C 3.942826 4.360294 5.340810 2.838339 3.600132 18 C 5.669610 6.344785 7.732797 5.265033 1.218556 19 C 5.207224 5.018664 6.461568 4.175288 2.388063 20 C 5.694984 3.463966 5.173363 3.679310 4.281505 21 H 0.971970 6.187499 5.654256 3.565987 6.692013 22 H 6.023369 0.970126 3.653395 4.083595 6.591059 23 H 4.966408 3.617079 0.969631 3.532460 9.574834 24 H 3.055404 7.491765 7.370230 4.519741 5.370513 25 H 4.299134 8.175352 8.500156 5.707675 4.600763 26 H 1.971708 5.085030 5.061591 2.204663 5.093376 27 H 2.090915 5.049458 4.002621 3.381088 8.098066 28 H 2.084459 4.173803 4.118634 2.797153 6.420313 29 H 4.795836 2.596869 2.803105 2.080379 6.658901 30 H 2.686538 4.443430 2.583413 2.048164 8.292705 31 H 3.968735 2.073792 3.312908 2.769551 6.004114 32 H 4.067896 2.895126 2.088152 3.315554 8.310854 33 H 6.432533 3.175628 5.036536 4.136807 5.204775 6 7 8 9 10 6 N 0.000000 7 N 4.798566 0.000000 8 N 2.325020 2.479765 0.000000 9 N 2.341878 4.090727 2.380561 0.000000 10 N 5.474220 2.257438 3.568366 3.772300 0.000000 11 C 4.336655 4.055944 3.364691 5.440576 5.973162 12 C 5.395185 1.458076 3.163216 5.221989 3.636714 13 C 5.197311 3.481027 3.654495 5.972141 5.661075 14 C 6.025011 2.516294 3.971443 5.893520 4.298599 15 C 6.360169 3.677360 4.587366 6.755498 5.703347 16 C 1.401148 3.654241 1.379999 1.293360 4.083096 17 C 3.569028 1.372770 1.369538 2.732023 2.259677 18 C 3.667575 3.610757 2.858144 1.423912 2.594700 19 C 4.115719 2.219951 2.417514 2.425546 1.384709 20 C 5.749552 1.397997 3.540981 4.499614 1.305844 21 H 2.856042 4.825744 3.037700 4.621865 6.394802 22 H 7.274112 3.149556 5.139424 6.555703 3.982820 23 H 7.895090 5.162009 6.185996 8.479044 7.263733 24 H 1.016837 4.966871 2.553785 3.099082 5.910992 25 H 1.015673 5.607071 3.187468 2.405287 5.976918 26 H 2.512351 2.798384 1.019897 3.290430 4.361074 27 H 5.132310 5.086862 4.427901 6.401609 6.997963 28 H 4.149664 3.745280 3.095054 4.915802 5.396594 29 H 6.313108 2.080043 4.066077 6.058821 4.009366 30 H 5.745502 4.328522 4.403955 6.761406 6.563643 31 H 5.455106 2.611130 3.577088 5.270176 4.092551 32 H 6.735137 4.511763 5.183654 7.226333 6.385067 33 H 6.789519 2.160669 4.533513 5.579185 2.132665 11 12 13 14 15 11 C 0.000000 12 C 3.355826 0.000000 13 C 1.531038 2.354203 0.000000 14 C 3.169167 1.547806 2.370422 0.000000 15 C 2.569934 2.383143 1.542880 1.535208 0.000000 16 C 4.313703 4.513806 4.896708 5.221354 5.855784 17 C 3.999239 2.548979 3.905003 3.432062 4.443033 18 C 5.949408 4.957916 6.223976 5.618276 6.741643 19 C 5.261876 3.634336 5.231184 4.373217 5.593003 20 C 5.349439 2.538154 4.763322 3.269374 4.664313 21 H 1.963240 4.616000 3.233855 4.799722 4.484513 22 H 4.998664 2.829999 4.305160 1.936552 3.258769 23 H 3.938792 3.711478 2.702223 3.232013 1.951882 24 H 4.275863 5.402456 5.020760 6.174934 6.340581 25 H 5.303455 6.325156 6.208699 6.950401 7.345747 26 H 2.565816 2.993295 2.882624 3.768221 4.046117 27 H 1.100540 4.261072 2.154305 3.820186 2.889147 28 H 1.099285 3.304297 2.174487 2.880829 2.739089 29 H 4.253897 1.096106 3.004865 2.172737 2.836950 30 H 2.154366 3.133543 1.095699 3.302349 2.194947 31 H 2.922900 2.159966 2.690316 1.099612 2.150354 32 H 2.680056 3.358562 2.210853 2.195746 1.099733 33 H 5.942523 2.819364 5.146241 3.393473 4.786145 16 17 18 19 20 16 C 0.000000 17 C 2.324592 0.000000 18 C 2.377929 2.464214 0.000000 19 C 2.717106 1.380420 1.469719 0.000000 20 C 4.447196 2.191241 3.584619 2.138241 0.000000 21 H 3.409142 4.202583 5.554993 5.326873 6.113307 22 H 6.232471 4.181941 5.881976 4.586139 3.027818 23 H 7.500556 6.075844 8.484236 7.266323 6.086933 24 H 2.035127 3.871072 4.343391 4.606905 6.037763 25 H 1.983249 4.302301 3.828279 4.592575 6.426557 26 H 2.105732 2.102390 3.876970 3.347245 4.077459 27 H 5.276559 5.080456 6.960992 6.314168 6.344215 28 H 3.945425 3.583376 5.324872 4.691065 4.899637 29 H 5.407109 3.344046 5.676841 4.276224 2.764314 30 H 5.610187 4.766964 7.101224 6.127061 5.621390 31 H 4.663890 3.135333 5.051720 3.978094 3.341097 32 H 6.337316 5.136725 7.272077 6.227918 5.438451 33 H 5.511528 3.220492 4.614667 3.195987 1.082842 21 22 23 24 25 21 H 0.000000 22 H 6.496226 0.000000 23 H 5.793634 4.577570 0.000000 24 H 2.726908 7.586430 7.687426 0.000000 25 H 3.727798 8.090617 8.906704 1.672353 0.000000 26 H 2.294020 5.254436 5.512260 2.438766 3.504190 27 H 2.433322 5.607099 3.932825 5.050283 6.049393 28 H 2.251611 4.474638 4.455838 4.347243 5.059226 29 H 5.567190 3.024104 3.635544 6.235645 7.231739 30 H 3.607833 5.197551 2.479906 5.391943 6.755211 31 H 4.349697 2.206561 4.057754 5.758067 6.326697 32 H 4.619605 3.634589 2.322293 6.790404 7.690999 33 H 6.935195 2.720036 5.985119 7.030622 7.493388 26 27 28 29 30 26 H 0.000000 27 H 3.619442 0.000000 28 H 2.586040 1.778205 0.000000 29 H 3.899094 5.077975 4.327722 0.000000 30 H 3.517230 2.437001 3.068654 3.521151 0.000000 31 H 3.494646 3.594386 2.275918 3.043692 3.756286 32 H 4.639907 2.633218 2.718099 3.888844 2.783738 33 H 4.956725 6.869559 5.545910 2.675327 5.939761 31 32 33 31 H 0.000000 32 H 2.422235 0.000000 33 H 3.704182 5.578930 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.855267 2.986418 -0.024887 2 8 0 -2.665862 -2.244085 0.931339 3 8 0 -4.254958 -0.449626 -0.306307 4 8 0 -1.495028 0.525930 -1.046979 5 8 0 4.439888 -1.329845 0.596488 6 7 0 2.478293 2.836853 0.003173 7 7 0 -0.001793 -1.223303 -0.621763 8 7 0 1.187213 0.935795 -0.350115 9 7 0 3.480344 0.735448 0.256914 10 7 0 1.743838 -2.584781 -0.179976 11 6 0 -1.743504 2.176135 0.742403 12 6 0 -1.407609 -0.841825 -0.686112 13 6 0 -2.454142 1.213072 -0.212363 14 6 0 -2.147144 -0.966338 0.667878 15 6 0 -3.240398 0.099996 0.511063 16 6 0 2.434303 1.436974 -0.037090 17 6 0 1.085619 -0.429968 -0.352222 18 6 0 3.451321 -0.687839 0.287547 19 6 0 2.151022 -1.264959 -0.081542 20 6 0 0.477759 -2.530355 -0.495111 21 1 0 -0.251456 3.442388 0.585217 22 1 0 -1.949778 -2.787477 1.296156 23 1 0 -4.955937 0.211724 -0.413213 24 1 0 2.080078 3.281848 -0.819847 25 1 0 3.437807 3.137793 0.145857 26 1 0 0.391031 1.545993 -0.534348 27 1 0 -2.499545 2.792431 1.252081 28 1 0 -1.190457 1.617051 1.510511 29 1 0 -1.901624 -1.478171 -1.429390 30 1 0 -3.100288 1.787670 -0.885333 31 1 0 -1.461305 -0.642214 1.463940 32 1 0 -3.634368 0.427653 1.484121 33 1 0 -0.172967 -3.376464 -0.677326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5688637 0.2726167 0.1970275 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1696.7142387916 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) SCF Done: E(RB+HF-LYP) = -1038.71582073 A.U. after 9 cycles Convg = 0.6185D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000371791 RMS 0.000070673 Step number 22 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00351 0.00575 0.00683 0.00893 Eigenvalues --- 0.01156 0.01432 0.01607 0.01652 0.02043 Eigenvalues --- 0.02269 0.02342 0.02478 0.02702 0.02936 Eigenvalues --- 0.03032 0.03294 0.03479 0.03665 0.04076 Eigenvalues --- 0.04304 0.04878 0.04981 0.05328 0.05607 Eigenvalues --- 0.05798 0.05858 0.05958 0.06194 0.06730 Eigenvalues --- 0.07179 0.07654 0.07978 0.08810 0.10014 Eigenvalues --- 0.11638 0.12839 0.13732 0.15367 0.15678 Eigenvalues --- 0.15958 0.16014 0.16049 0.16231 0.16573 Eigenvalues --- 0.17478 0.17734 0.20189 0.21348 0.23529 Eigenvalues --- 0.23832 0.24437 0.24848 0.25008 0.25113 Eigenvalues --- 0.25195 0.25596 0.26045 0.27346 0.28289 Eigenvalues --- 0.31172 0.33931 0.34108 0.34291 0.34382 Eigenvalues --- 0.34539 0.34650 0.35459 0.39115 0.39780 Eigenvalues --- 0.39916 0.41201 0.41522 0.42461 0.44352 Eigenvalues --- 0.45862 0.47420 0.51311 0.51364 0.51435 Eigenvalues --- 0.51658 0.53405 0.55323 0.56487 0.58150 Eigenvalues --- 0.59586 0.60729 0.61170 0.62806 0.67693 Eigenvalues --- 0.69210 0.71931 0.984111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.103 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.30287 -0.02253 -0.27064 -0.09926 0.09288 DIIS coeff's: 0.08014 -0.06718 -0.06403 0.04775 Cosine: 0.513 > 0.500 Length: 2.067 GDIIS step was calculated using 9 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00363190 RMS(Int)= 0.00001685 Iteration 2 RMS(Cart)= 0.00001761 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69527 0.00015 -0.00041 0.00031 -0.00010 2.69517 R2 1.83676 0.00003 0.00011 -0.00001 0.00010 1.83686 R3 2.65311 -0.00002 0.00027 -0.00005 0.00023 2.65334 R4 1.83327 -0.00000 -0.00002 -0.00005 -0.00007 1.83320 R5 2.67215 0.00021 -0.00023 0.00032 0.00010 2.67225 R6 1.83234 0.00002 -0.00001 0.00000 -0.00000 1.83233 R7 2.67823 0.00002 0.00000 0.00002 0.00002 2.67825 R8 2.73106 0.00000 0.00022 0.00026 0.00047 2.73154 R9 2.30274 0.00015 -0.00005 0.00012 0.00007 2.30281 R10 2.64779 0.00023 0.00047 0.00001 0.00049 2.64827 R11 1.92154 -0.00008 0.00043 -0.00017 0.00025 1.92179 R12 1.91934 -0.00018 0.00028 -0.00024 0.00004 1.91938 R13 2.75536 -0.00002 0.00012 0.00013 0.00025 2.75561 R14 2.59416 -0.00018 -0.00003 -0.00003 -0.00006 2.59410 R15 2.64183 -0.00024 0.00013 -0.00014 -0.00001 2.64182 R16 2.60782 -0.00024 -0.00039 -0.00002 -0.00040 2.60742 R17 2.58805 -0.00007 -0.00013 0.00019 0.00007 2.58812 R18 1.92733 -0.00004 -0.00015 -0.00002 -0.00017 1.92715 R19 2.44410 -0.00002 -0.00013 0.00002 -0.00012 2.44398 R20 2.69080 -0.00005 0.00008 -0.00001 0.00006 2.69086 R21 2.61672 -0.00025 0.00010 -0.00017 -0.00007 2.61665 R22 2.46769 0.00014 0.00002 0.00012 0.00013 2.46782 R23 2.89324 0.00021 0.00016 0.00041 0.00057 2.89381 R24 2.07972 -0.00004 0.00004 -0.00005 -0.00002 2.07970 R25 2.07735 0.00002 0.00011 -0.00001 0.00011 2.07745 R26 2.92493 -0.00004 0.00013 -0.00012 0.00001 2.92494 R27 2.07134 -0.00000 -0.00003 -0.00000 -0.00003 2.07131 R28 2.91562 -0.00010 -0.00044 -0.00015 -0.00059 2.91503 R29 2.07057 -0.00000 0.00002 -0.00003 -0.00002 2.07055 R30 2.90112 -0.00007 -0.00010 -0.00006 -0.00016 2.90096 R31 2.07797 0.00001 -0.00011 -0.00003 -0.00014 2.07783 R32 2.07819 0.00001 0.00012 -0.00005 0.00007 2.07826 R33 2.60862 0.00008 -0.00003 0.00012 0.00009 2.60871 R34 2.77737 -0.00037 -0.00011 -0.00029 -0.00040 2.77696 R35 2.04627 -0.00010 -0.00021 -0.00004 -0.00025 2.04602 A1 1.89200 -0.00003 -0.00049 0.00038 -0.00010 1.89190 A2 1.88349 -0.00005 0.00004 -0.00026 -0.00022 1.88327 A3 1.89370 -0.00004 -0.00006 0.00013 0.00007 1.89377 A4 1.93130 -0.00003 0.00003 0.00003 0.00006 1.93135 A5 1.98414 -0.00009 -0.00096 0.00022 -0.00080 1.98335 A6 1.90681 0.00003 0.00031 0.00062 0.00087 1.90767 A7 1.93265 0.00010 -0.00130 0.00118 -0.00023 1.93242 A8 2.24108 -0.00011 -0.00017 -0.00025 -0.00045 2.24063 A9 2.18872 0.00005 -0.00034 -0.00050 -0.00087 2.18785 A10 1.82431 0.00005 -0.00008 -0.00001 -0.00010 1.82421 A11 2.01480 -0.00001 0.00002 0.00008 0.00007 2.01487 A12 2.12840 0.00002 0.00048 -0.00014 0.00025 2.12865 A13 2.13940 -0.00002 -0.00059 -0.00011 -0.00078 2.13862 A14 2.13007 -0.00006 -0.00008 -0.00006 -0.00014 2.12993 A15 1.83644 -0.00002 0.00001 -0.00006 -0.00006 1.83639 A16 1.88698 0.00027 -0.00012 0.00085 0.00072 1.88770 A17 1.93781 -0.00014 -0.00016 -0.00034 -0.00050 1.93730 A18 1.92999 -0.00007 0.00042 -0.00032 0.00010 1.93009 A19 1.89884 -0.00002 0.00043 -0.00003 0.00040 1.89924 A20 1.92766 -0.00006 -0.00043 0.00003 -0.00041 1.92725 A21 1.88265 0.00002 -0.00013 -0.00019 -0.00032 1.88233 A22 1.89991 -0.00001 -0.00016 -0.00022 -0.00037 1.89953 A23 1.84513 -0.00003 -0.00006 -0.00026 -0.00032 1.84481 A24 1.93886 0.00000 0.00011 -0.00004 0.00007 1.93893 A25 1.98342 -0.00002 -0.00003 -0.00017 -0.00020 1.98323 A26 1.88871 0.00002 0.00005 0.00041 0.00046 1.88917 A27 1.90832 0.00003 0.00008 0.00026 0.00034 1.90866 A28 1.92962 0.00000 -0.00076 0.00019 -0.00057 1.92905 A29 1.84000 0.00002 -0.00012 -0.00030 -0.00042 1.83958 A30 1.86085 -0.00000 0.00002 0.00023 0.00025 1.86109 A31 1.98006 -0.00006 0.00097 -0.00046 0.00051 1.98057 A32 1.90378 0.00007 0.00013 0.00044 0.00057 1.90435 A33 1.94528 -0.00004 -0.00032 -0.00008 -0.00040 1.94487 A34 1.99753 -0.00002 -0.00023 -0.00004 -0.00027 1.99726 A35 1.96948 0.00001 0.00013 0.00021 0.00035 1.96983 A36 1.94212 -0.00000 0.00001 -0.00007 -0.00006 1.94206 A37 1.76707 0.00002 -0.00005 -0.00007 -0.00013 1.76694 A38 1.88765 -0.00000 0.00012 -0.00014 -0.00002 1.88763 A39 1.88953 0.00000 0.00003 0.00010 0.00014 1.88967 A40 1.95521 -0.00001 -0.00013 -0.00009 -0.00023 1.95498 A41 1.87550 0.00001 0.00014 0.00006 0.00021 1.87570 A42 1.95005 -0.00001 0.00026 -0.00022 0.00004 1.95009 A43 1.75798 -0.00000 0.00016 -0.00023 -0.00007 1.75791 A44 1.96328 0.00001 -0.00010 0.00025 0.00015 1.96344 A45 1.95161 -0.00000 -0.00036 0.00024 -0.00012 1.95150 A46 1.97984 -0.00007 -0.00042 0.00013 -0.00030 1.97954 A47 2.10597 0.00002 0.00033 -0.00013 0.00019 2.10616 A48 2.19624 0.00005 0.00011 -0.00000 0.00013 2.19637 A49 2.25930 0.00005 -0.00015 0.00017 0.00001 2.25930 A50 1.87580 -0.00001 0.00012 -0.00003 0.00010 1.87590 A51 2.14797 -0.00004 0.00001 -0.00015 -0.00011 2.14786 A52 2.11244 -0.00003 -0.00008 -0.00012 -0.00019 2.11225 A53 2.18283 -0.00002 0.00003 -0.00008 -0.00004 2.18278 A54 1.98792 0.00005 0.00003 0.00021 0.00023 1.98815 A55 1.91309 -0.00001 -0.00007 0.00003 -0.00003 1.91306 A56 2.28139 -0.00000 0.00011 -0.00008 0.00004 2.28143 A57 2.08811 0.00001 -0.00007 0.00008 0.00001 2.08813 A58 1.97514 -0.00001 0.00001 0.00007 0.00009 1.97522 A59 2.10501 0.00006 0.00011 0.00008 0.00019 2.10520 A60 2.20270 -0.00005 -0.00012 -0.00016 -0.00029 2.20242 D1 -2.90503 -0.00003 0.00217 -0.00158 0.00059 -2.90444 D2 1.29647 -0.00008 0.00182 -0.00186 -0.00005 1.29642 D3 -0.79270 0.00003 0.00181 -0.00120 0.00061 -0.79209 D4 1.44814 0.00002 0.00390 0.00432 0.00822 1.45636 D5 -2.82641 0.00004 0.00377 0.00435 0.00812 -2.81829 D6 -0.69827 0.00005 0.00391 0.00459 0.00850 -0.68977 D7 -1.22938 -0.00001 -0.00136 -0.00299 -0.00435 -1.23373 D8 3.13858 -0.00001 -0.00157 -0.00271 -0.00428 3.13431 D9 0.99167 -0.00001 -0.00139 -0.00291 -0.00430 0.98738 D10 -2.35399 0.00002 0.00050 0.00056 0.00105 -2.35294 D11 -0.21711 -0.00002 0.00035 0.00008 0.00043 -0.21667 D12 1.85120 -0.00000 0.00047 0.00021 0.00068 1.85188 D13 1.91515 -0.00003 0.00030 -0.00131 -0.00100 1.91414 D14 -0.23128 0.00002 -0.00036 -0.00067 -0.00104 -0.23232 D15 -2.30085 0.00005 0.00005 -0.00054 -0.00049 -2.30133 D16 -0.87540 0.00011 -0.00010 0.00463 0.00458 -0.87083 D17 2.31438 0.00010 -0.00054 0.00463 0.00412 2.31851 D18 -3.04379 0.00003 0.00236 0.00246 0.00478 -3.03901 D19 0.14600 0.00002 0.00192 0.00245 0.00433 0.15033 D20 0.47455 -0.00002 -0.00028 -0.00055 -0.00085 0.47371 D21 -1.57649 0.00003 -0.00010 0.00002 -0.00008 -1.57657 D22 2.58363 -0.00001 -0.00022 -0.00049 -0.00071 2.58292 D23 -2.96447 -0.00005 -0.00348 -0.00440 -0.00789 -2.97236 D24 1.26766 0.00001 -0.00329 -0.00383 -0.00712 1.26054 D25 -0.85539 -0.00003 -0.00341 -0.00434 -0.00775 -0.86314 D26 -0.26494 -0.00001 -0.00279 -0.00311 -0.00590 -0.27083 D27 2.89298 -0.00002 -0.00242 -0.00284 -0.00525 2.88773 D28 3.12600 0.00001 -0.00007 0.00018 0.00010 3.12610 D29 0.00072 -0.00001 0.00030 0.00045 0.00075 0.00147 D30 -2.90472 0.00004 0.00238 0.00270 0.00508 -2.89963 D31 0.26312 0.00005 0.00242 0.00308 0.00550 0.26862 D32 -0.00266 -0.00000 -0.00018 -0.00042 -0.00060 -0.00326 D33 -3.11801 0.00001 -0.00014 -0.00004 -0.00018 -3.11819 D34 -3.10120 0.00001 0.00325 0.00237 0.00562 -3.09557 D35 -0.01074 0.00002 0.00372 0.00238 0.00610 -0.00464 D36 0.00455 -0.00008 -0.00347 -0.00289 -0.00637 -0.00182 D37 3.09500 -0.00007 -0.00299 -0.00289 -0.00589 3.08912 D38 -3.13896 -0.00001 -0.00245 -0.00192 -0.00437 3.13986 D39 -0.01594 0.00000 -0.00287 -0.00224 -0.00510 -0.02104 D40 0.03873 0.00008 0.00430 0.00338 0.00768 0.04641 D41 -3.12144 0.00009 0.00388 0.00307 0.00694 -3.11450 D42 3.08836 0.00001 -0.00130 0.00094 -0.00036 3.08800 D43 0.00132 -0.00000 -0.00179 0.00093 -0.00086 0.00046 D44 -3.11228 -0.00006 -0.00225 -0.00101 -0.00326 -3.11554 D45 0.03064 -0.00003 -0.00100 -0.00402 -0.00502 0.02562 D46 -0.00282 -0.00002 0.00021 0.00010 0.00031 -0.00251 D47 3.10080 0.00003 -0.00012 0.00109 0.00096 3.10176 D48 0.00339 0.00001 -0.00001 0.00020 0.00019 0.00358 D49 3.11699 0.00001 -0.00005 -0.00020 -0.00025 3.11674 D50 0.88573 0.00004 0.00085 0.00186 0.00271 0.88844 D51 2.94845 0.00004 0.00080 0.00131 0.00211 2.95056 D52 -1.15511 0.00000 0.00119 0.00120 0.00239 -1.15271 D53 2.99189 0.00002 0.00083 0.00193 0.00276 2.99465 D54 -1.22858 0.00001 0.00079 0.00138 0.00216 -1.22642 D55 0.95105 -0.00002 0.00117 0.00127 0.00245 0.95350 D56 -1.22805 -0.00001 0.00067 0.00169 0.00237 -1.22568 D57 0.83467 -0.00001 0.00063 0.00115 0.00178 0.83644 D58 3.01430 -0.00005 0.00102 0.00104 0.00206 3.01636 D59 2.69721 0.00003 -0.00022 0.00076 0.00054 2.69775 D60 0.57346 0.00002 -0.00023 0.00057 0.00034 0.57380 D61 -1.41042 0.00001 -0.00029 0.00054 0.00025 -1.41017 D62 -1.50342 -0.00001 -0.00046 0.00022 -0.00024 -1.50366 D63 2.65602 -0.00002 -0.00047 0.00003 -0.00044 2.65558 D64 0.67214 -0.00003 -0.00053 0.00000 -0.00053 0.67161 D65 0.60869 0.00002 -0.00036 0.00082 0.00046 0.60915 D66 -1.51506 0.00001 -0.00037 0.00063 0.00026 -1.51480 D67 2.78424 0.00000 -0.00043 0.00060 0.00017 2.78442 D68 -1.41098 -0.00001 0.00008 0.00104 0.00112 -1.40987 D69 0.57788 -0.00000 0.00028 0.00096 0.00123 0.57911 D70 2.65827 0.00000 -0.00009 0.00121 0.00113 2.65940 D71 2.75833 -0.00000 0.00053 0.00128 0.00181 2.76014 D72 -1.53599 0.00001 0.00073 0.00119 0.00192 -1.53406 D73 0.54440 0.00001 0.00037 0.00145 0.00182 0.54622 D74 0.60122 -0.00002 -0.00013 0.00110 0.00098 0.60220 D75 2.59009 -0.00001 0.00007 0.00102 0.00109 2.59118 D76 -1.61271 -0.00001 -0.00029 0.00128 0.00099 -1.61172 D77 -0.77701 -0.00002 0.00011 -0.00121 -0.00110 -0.77811 D78 -2.82544 -0.00001 0.00013 -0.00102 -0.00089 -2.82633 D79 1.36894 -0.00002 0.00031 -0.00129 -0.00098 1.36796 D80 1.36621 -0.00003 -0.00013 -0.00119 -0.00132 1.36489 D81 -0.68221 -0.00002 -0.00011 -0.00101 -0.00112 -0.68333 D82 -2.77102 -0.00003 0.00007 -0.00127 -0.00120 -2.77223 D83 -2.93451 -0.00002 -0.00001 -0.00134 -0.00135 -2.93586 D84 1.30025 -0.00001 0.00001 -0.00116 -0.00115 1.29910 D85 -0.78856 -0.00003 0.00019 -0.00142 -0.00123 -0.78979 D86 0.00125 0.00002 -0.00033 -0.00036 -0.00068 0.00057 D87 -3.10722 -0.00002 -0.00004 -0.00122 -0.00126 -3.10848 D88 -3.12530 0.00000 0.00002 -0.00011 -0.00009 -3.12539 D89 0.04941 -0.00004 0.00031 -0.00097 -0.00066 0.04875 D90 -0.01162 0.00003 0.00334 -0.00025 0.00309 -0.00853 D91 3.08881 0.00008 0.00298 0.00083 0.00381 3.09262 D92 3.12858 -0.00000 0.00203 0.00290 0.00493 3.13351 D93 -0.05418 0.00005 0.00167 0.00397 0.00564 -0.04853 Item Value Threshold Converged? Maximum Force 0.000372 0.002500 YES RMS Force 0.000071 0.001667 YES Maximum Displacement 0.014387 0.010000 NO RMS Displacement 0.003640 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.617932 0.000000 3 O 4.842263 2.698744 0.000000 4 O 2.742020 3.599552 3.018174 0.000000 5 O 6.855599 7.169703 8.783493 6.430581 0.000000 6 N 3.331762 7.288413 7.495136 4.712390 4.643707 7 N 4.337624 3.248193 4.333824 2.338686 4.606970 8 N 2.912970 5.159841 5.615372 2.799853 4.075337 9 N 4.888596 6.861282 7.842703 5.145988 2.302427 10 N 6.147541 4.555014 6.366305 4.573507 3.073276 11 C 1.426223 4.518634 3.782370 2.446764 7.102274 12 C 3.925763 2.482972 2.898328 1.417267 6.005880 13 C 2.395890 3.647615 2.452413 1.445467 7.389042 14 C 4.216615 1.404086 2.378999 2.364650 6.594716 15 C 3.783305 2.450092 1.414092 2.377638 7.809486 16 C 3.632760 6.363154 6.952823 4.156205 3.475383 17 C 3.942312 4.360149 5.339519 2.837305 3.600101 18 C 5.665850 6.342415 7.730281 5.263651 1.218593 19 C 5.204913 5.015885 6.459437 4.174545 2.387876 20 C 5.694375 3.459238 5.171591 3.679452 4.281393 21 H 0.972023 6.187549 5.654726 3.567189 6.685142 22 H 6.023497 0.970087 3.654807 4.085618 6.590347 23 H 4.968720 3.617106 0.969628 3.533703 9.573453 24 H 3.051660 7.490261 7.366187 4.517078 5.371116 25 H 4.293219 8.174506 8.496595 5.705472 4.602422 26 H 1.973817 5.086318 5.060030 2.202355 5.093036 27 H 2.090511 5.047547 4.003769 3.381543 8.088751 28 H 2.084530 4.172312 4.119534 2.795591 6.409612 29 H 4.797759 2.597103 2.802159 2.080420 6.659911 30 H 2.686833 4.443755 2.582767 2.048557 8.290012 31 H 3.968817 2.073799 3.313145 2.769076 5.999733 32 H 4.068904 2.894945 2.088253 3.315568 8.306925 33 H 6.432583 3.169460 5.035273 4.137632 5.204398 6 7 8 9 10 6 N 0.000000 7 N 4.798263 0.000000 8 N 2.324825 2.479773 0.000000 9 N 2.342181 4.090685 2.380395 0.000000 10 N 5.474239 2.257553 3.568349 3.772306 0.000000 11 C 4.330844 4.054119 3.364402 5.433159 5.966347 12 C 5.394047 1.458207 3.163401 5.221237 3.636166 13 C 5.193251 3.480759 3.654161 5.968273 5.658260 14 C 6.023296 2.516247 3.973727 5.890852 4.293731 15 C 6.357173 3.677114 4.588677 6.752033 5.699198 16 C 1.401406 3.654088 1.379785 1.293299 4.083020 17 C 3.568915 1.372740 1.369573 2.731997 2.259663 18 C 3.667823 3.610643 2.857966 1.423943 2.594492 19 C 4.115839 2.220046 2.417516 2.425577 1.384671 20 C 5.749327 1.397989 3.540916 4.499550 1.305915 21 H 2.849804 4.825366 3.038193 4.614748 6.389976 22 H 7.273766 3.153543 5.143803 6.554794 3.980180 23 H 7.892762 5.162879 6.187080 8.477213 7.262450 24 H 1.016969 4.965993 2.551344 3.100040 5.911714 25 H 1.015694 5.607508 3.187525 2.406847 5.978166 26 H 2.512124 2.797771 1.019805 3.290188 4.360575 27 H 5.125696 5.084663 4.427551 6.392734 6.989568 28 H 4.143741 3.741017 3.094749 4.905731 5.385232 29 H 6.311970 2.080479 4.065151 6.059068 4.011573 30 H 5.740610 4.328641 4.402361 6.757855 6.562558 31 H 5.453524 2.610766 3.580858 5.266328 4.084877 32 H 6.732813 4.511780 5.186706 7.222604 6.379401 33 H 6.789228 2.160667 4.533423 5.578990 2.132462 11 12 13 14 15 11 C 0.000000 12 C 3.355324 0.000000 13 C 1.531337 2.354464 0.000000 14 C 3.168151 1.547813 2.370051 0.000000 15 C 2.570356 2.382960 1.542570 1.535124 0.000000 16 C 4.308490 4.513150 4.893684 5.220191 5.853695 17 C 3.995935 2.548796 3.903589 3.431713 4.442168 18 C 5.942332 4.957263 6.220577 5.615583 6.738454 19 C 5.255671 3.633903 5.228479 4.370273 5.590019 20 C 5.344554 2.537694 4.761536 3.265202 4.661164 21 H 1.963164 4.616804 3.234506 4.799773 4.485196 22 H 4.995692 2.833455 4.304936 1.936487 3.257827 23 H 3.941225 3.712304 2.703874 3.232123 1.951972 24 H 4.271673 5.400916 5.017149 6.173163 6.337740 25 H 5.297123 6.324560 6.204579 6.948992 7.342788 26 H 2.566800 2.992662 2.882021 3.769632 4.046786 27 H 1.100532 4.260406 2.154858 3.818070 2.888996 28 H 1.099340 3.302059 2.174497 2.879144 2.740099 29 H 4.253849 1.096088 3.005443 2.172978 2.836849 30 H 2.155041 3.134062 1.095689 3.302108 2.194376 31 H 2.920857 2.159902 2.689406 1.099538 2.150327 32 H 2.681219 3.358600 2.210711 2.195616 1.099769 33 H 5.938271 2.819185 5.145118 3.388895 4.783067 16 17 18 19 20 16 C 0.000000 17 C 2.324490 0.000000 18 C 2.377813 2.464080 0.000000 19 C 2.717069 1.380470 1.469506 0.000000 20 C 4.447022 2.191129 3.584422 2.138221 0.000000 21 H 3.404281 4.200685 5.548676 5.322156 6.110456 22 H 6.233107 4.184617 5.881451 4.585810 3.027009 23 H 7.499433 6.076048 8.482840 7.265442 6.086388 24 H 2.034948 3.870310 4.343890 4.607314 6.037821 25 H 1.984076 4.302941 3.829831 4.593819 6.427375 26 H 2.105606 2.101911 3.876544 3.346857 4.076815 27 H 5.270626 5.076677 6.952375 6.306722 6.338229 28 H 3.938818 3.577703 5.314550 4.681091 4.890790 29 H 5.406633 3.344110 5.677486 4.277394 2.766559 30 H 5.606832 4.765699 7.098462 6.125358 5.621192 31 H 4.662602 3.134776 5.047546 3.973316 3.334822 32 H 6.335828 5.136366 7.268436 6.224323 5.434175 33 H 5.511288 3.220319 4.614267 3.195780 1.082710 21 22 23 24 25 21 H 0.000000 22 H 6.494626 0.000000 23 H 5.796021 4.577437 0.000000 24 H 2.723601 7.586287 7.685285 0.000000 25 H 3.720448 8.090768 8.904360 1.672349 0.000000 26 H 2.297137 5.257344 5.512642 2.436742 3.504017 27 H 2.432817 5.601699 3.935837 5.046077 6.041776 28 H 2.251432 4.469745 4.458280 4.343111 5.052783 29 H 5.568201 3.029671 3.636503 6.233835 7.231305 30 H 3.608384 5.198059 2.481938 5.387384 6.750166 31 H 4.348975 2.204055 4.057734 5.756655 6.325264 32 H 4.620866 3.631157 2.320995 6.788505 7.688479 33 H 6.932926 2.718212 5.984956 7.030740 7.494115 26 27 28 29 30 26 H 0.000000 27 H 3.620588 0.000000 28 H 2.587587 1.778035 0.000000 29 H 3.897204 5.078138 4.325922 0.000000 30 H 3.515075 2.439016 3.069101 3.522169 0.000000 31 H 3.497651 3.590575 2.273224 3.043806 3.755412 32 H 4.642505 2.632918 2.721160 3.888725 2.782944 33 H 4.956122 6.864166 5.537622 2.678527 5.940572 31 32 33 31 H 0.000000 32 H 2.422548 0.000000 33 H 3.697476 5.574236 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.850783 2.987220 -0.020073 2 8 0 -2.666298 -2.243957 0.928538 3 8 0 -4.254299 -0.445187 -0.306736 4 8 0 -1.494756 0.527642 -1.046938 5 8 0 4.437422 -1.331637 0.597667 6 7 0 2.477464 2.835832 0.002034 7 7 0 -0.002860 -1.223405 -0.625592 8 7 0 1.188557 0.935023 -0.359150 9 7 0 3.478621 0.733993 0.258485 10 7 0 1.739937 -2.585626 -0.174414 11 6 0 -1.737353 2.174407 0.746373 12 6 0 -1.408579 -0.840812 -0.688396 13 6 0 -2.451800 1.214901 -0.209613 14 6 0 -2.146801 -0.966153 0.666241 15 6 0 -3.238954 0.101521 0.511702 16 6 0 2.433942 1.435721 -0.039582 17 6 0 1.084971 -0.430624 -0.356261 18 6 0 3.449193 -0.689338 0.288108 19 6 0 2.148770 -1.266034 -0.080363 20 6 0 0.474542 -2.530593 -0.492476 21 1 0 -0.244731 3.439999 0.590270 22 1 0 -1.952085 -2.785991 1.298900 23 1 0 -4.956369 0.215740 -0.408968 24 1 0 2.079189 3.280807 -0.821132 25 1 0 3.436612 3.137803 0.145153 26 1 0 0.391948 1.545091 -0.541454 27 1 0 -2.491039 2.789590 1.260839 28 1 0 -1.182607 1.611918 1.510842 29 1 0 -1.903976 -1.475418 -1.432215 30 1 0 -3.098028 1.791911 -0.880422 31 1 0 -1.459765 -0.643816 1.461895 32 1 0 -3.632387 0.427581 1.485553 33 1 0 -0.176672 -3.376550 -0.672856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687623 0.2728603 0.1971726 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1696.9479336857 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) SCF Done: E(RB+HF-LYP) = -1038.71582625 A.U. after 9 cycles Convg = 0.6439D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000247914 RMS 0.000054124 Step number 23 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 3.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00168 0.00403 0.00437 0.00605 0.00892 Eigenvalues --- 0.01140 0.01427 0.01603 0.01650 0.02046 Eigenvalues --- 0.02205 0.02340 0.02481 0.02693 0.02932 Eigenvalues --- 0.02997 0.03301 0.03595 0.03696 0.04082 Eigenvalues --- 0.04324 0.04936 0.05318 0.05443 0.05618 Eigenvalues --- 0.05805 0.05878 0.05956 0.06211 0.06698 Eigenvalues --- 0.07182 0.07720 0.08015 0.08860 0.09987 Eigenvalues --- 0.11647 0.12856 0.13765 0.15316 0.15899 Eigenvalues --- 0.15984 0.16017 0.16069 0.16215 0.16738 Eigenvalues --- 0.17525 0.17955 0.20278 0.21327 0.23308 Eigenvalues --- 0.23836 0.24495 0.24876 0.24995 0.25123 Eigenvalues --- 0.25456 0.25484 0.26230 0.27330 0.28166 Eigenvalues --- 0.31520 0.33944 0.34111 0.34336 0.34378 Eigenvalues --- 0.34560 0.34638 0.35460 0.39270 0.39631 Eigenvalues --- 0.40087 0.41132 0.41387 0.42185 0.44725 Eigenvalues --- 0.44905 0.47140 0.51314 0.51382 0.51432 Eigenvalues --- 0.51670 0.53408 0.54767 0.55914 0.58016 Eigenvalues --- 0.60247 0.60966 0.61320 0.62830 0.66069 Eigenvalues --- 0.69286 0.72188 0.983291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.494 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.29182 0.02172 -0.42878 0.07077 0.03676 DIIS coeff's: 0.00771 Cosine: 0.986 > 0.500 Length: 0.949 GDIIS step was calculated using 6 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00283478 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69517 0.00014 -0.00012 0.00014 0.00002 2.69519 R2 1.83686 -0.00002 0.00003 -0.00000 0.00003 1.83689 R3 2.65334 -0.00003 0.00014 0.00004 0.00018 2.65352 R4 1.83320 -0.00000 -0.00002 -0.00005 -0.00008 1.83312 R5 2.67225 0.00017 0.00008 0.00018 0.00026 2.67250 R6 1.83233 0.00001 0.00001 -0.00002 -0.00001 1.83232 R7 2.67825 0.00005 0.00007 -0.00000 0.00007 2.67831 R8 2.73154 -0.00009 0.00022 0.00000 0.00023 2.73176 R9 2.30281 0.00012 0.00005 0.00010 0.00014 2.30295 R10 2.64827 0.00006 0.00037 0.00005 0.00042 2.64869 R11 1.92179 -0.00019 0.00021 -0.00023 -0.00002 1.92178 R12 1.91938 -0.00021 0.00006 -0.00022 -0.00016 1.91922 R13 2.75561 0.00001 0.00001 0.00022 0.00022 2.75584 R14 2.59410 -0.00009 0.00003 -0.00015 -0.00013 2.59398 R15 2.64182 -0.00021 -0.00004 -0.00017 -0.00021 2.64160 R16 2.60742 -0.00008 -0.00024 -0.00018 -0.00042 2.60700 R17 2.58812 -0.00004 0.00008 -0.00008 0.00001 2.58813 R18 1.92715 -0.00001 -0.00013 0.00001 -0.00012 1.92704 R19 2.44398 0.00001 -0.00009 0.00003 -0.00006 2.44392 R20 2.69086 -0.00006 0.00004 -0.00015 -0.00012 2.69074 R21 2.61665 -0.00021 -0.00008 -0.00018 -0.00026 2.61639 R22 2.46782 0.00008 0.00006 0.00009 0.00015 2.46797 R23 2.89381 -0.00004 0.00024 -0.00025 -0.00001 2.89380 R24 2.07970 -0.00002 0.00001 -0.00005 -0.00004 2.07966 R25 2.07745 -0.00002 0.00009 -0.00005 0.00003 2.07748 R26 2.92494 -0.00004 0.00000 -0.00007 -0.00007 2.92487 R27 2.07131 -0.00001 -0.00004 -0.00000 -0.00004 2.07126 R28 2.91503 0.00003 -0.00026 -0.00000 -0.00026 2.91478 R29 2.07055 -0.00001 0.00002 -0.00007 -0.00005 2.07050 R30 2.90096 -0.00003 -0.00007 -0.00006 -0.00014 2.90083 R31 2.07783 0.00000 -0.00009 -0.00004 -0.00013 2.07770 R32 2.07826 -0.00002 0.00006 -0.00005 0.00001 2.07827 R33 2.60871 0.00006 0.00010 0.00004 0.00014 2.60885 R34 2.77696 -0.00025 -0.00030 -0.00025 -0.00055 2.77641 R35 2.04602 -0.00002 -0.00018 0.00001 -0.00016 2.04586 A1 1.89190 0.00002 -0.00008 0.00005 -0.00003 1.89187 A2 1.88327 0.00001 -0.00008 -0.00002 -0.00010 1.88318 A3 1.89377 -0.00005 0.00003 -0.00023 -0.00020 1.89357 A4 1.93135 -0.00002 0.00009 -0.00016 -0.00006 1.93129 A5 1.98335 0.00000 -0.00043 -0.00032 -0.00075 1.98260 A6 1.90767 -0.00009 0.00060 -0.00068 -0.00008 1.90760 A7 1.93242 0.00013 -0.00020 0.00030 0.00011 1.93253 A8 2.24063 -0.00009 -0.00001 -0.00063 -0.00065 2.23998 A9 2.18785 0.00005 -0.00055 -0.00012 -0.00067 2.18718 A10 1.82421 0.00004 0.00003 -0.00003 -0.00000 1.82421 A11 2.01487 -0.00003 0.00005 -0.00011 -0.00007 2.01480 A12 2.12865 -0.00002 0.00012 -0.00025 -0.00017 2.12849 A13 2.13862 0.00004 -0.00039 -0.00003 -0.00045 2.13818 A14 2.12993 -0.00005 -0.00009 -0.00014 -0.00023 2.12970 A15 1.83639 0.00000 -0.00000 -0.00006 -0.00007 1.83632 A16 1.88770 -0.00005 0.00010 -0.00024 -0.00014 1.88755 A17 1.93730 0.00002 0.00005 -0.00014 -0.00009 1.93721 A18 1.93009 0.00000 -0.00003 0.00015 0.00011 1.93021 A19 1.89924 0.00001 0.00044 -0.00002 0.00042 1.89967 A20 1.92725 0.00002 -0.00036 0.00005 -0.00032 1.92693 A21 1.88233 0.00001 -0.00019 0.00020 0.00001 1.88234 A22 1.89953 0.00003 -0.00023 0.00018 -0.00006 1.89947 A23 1.84481 0.00002 -0.00015 0.00016 0.00001 1.84482 A24 1.93893 -0.00005 0.00009 -0.00018 -0.00009 1.93884 A25 1.98323 -0.00007 0.00000 -0.00047 -0.00047 1.98276 A26 1.88917 0.00002 0.00019 0.00001 0.00019 1.88936 A27 1.90866 0.00004 0.00010 0.00031 0.00040 1.90906 A28 1.92905 -0.00003 -0.00072 0.00024 -0.00049 1.92857 A29 1.83958 0.00003 0.00006 0.00017 0.00023 1.83981 A30 1.86109 -0.00001 0.00012 -0.00031 -0.00019 1.86090 A31 1.98057 -0.00000 0.00053 -0.00010 0.00043 1.98100 A32 1.90435 0.00001 0.00028 0.00004 0.00031 1.90466 A33 1.94487 -0.00000 -0.00032 -0.00003 -0.00035 1.94452 A34 1.99726 0.00001 -0.00007 -0.00023 -0.00030 1.99696 A35 1.96983 0.00001 0.00016 0.00013 0.00030 1.97012 A36 1.94206 0.00000 -0.00009 0.00009 -0.00001 1.94205 A37 1.76694 0.00000 0.00010 0.00014 0.00024 1.76719 A38 1.88763 -0.00003 -0.00019 0.00002 -0.00017 1.88746 A39 1.88967 -0.00000 0.00011 -0.00016 -0.00005 1.88962 A40 1.95498 -0.00003 -0.00020 -0.00017 -0.00037 1.95461 A41 1.87570 -0.00003 0.00008 -0.00023 -0.00015 1.87555 A42 1.95009 -0.00001 -0.00012 0.00008 -0.00004 1.95005 A43 1.75791 0.00001 0.00030 -0.00007 0.00023 1.75814 A44 1.96344 0.00003 0.00010 0.00029 0.00039 1.96382 A45 1.95150 0.00002 -0.00011 0.00005 -0.00006 1.95143 A46 1.97954 -0.00000 -0.00018 0.00009 -0.00009 1.97945 A47 2.10616 -0.00005 0.00012 -0.00030 -0.00019 2.10598 A48 2.19637 0.00005 0.00008 0.00020 0.00029 2.19666 A49 2.25930 0.00009 0.00019 0.00001 0.00020 2.25950 A50 1.87590 -0.00004 -0.00006 0.00004 -0.00002 1.87588 A51 2.14786 -0.00005 -0.00013 -0.00006 -0.00018 2.14768 A52 2.11225 -0.00000 -0.00012 0.00002 -0.00010 2.11215 A53 2.18278 -0.00002 -0.00001 -0.00007 -0.00008 2.18270 A54 1.98815 0.00003 0.00013 0.00005 0.00018 1.98833 A55 1.91306 0.00000 0.00003 -0.00001 0.00002 1.91308 A56 2.28143 -0.00005 -0.00005 -0.00007 -0.00011 2.28132 A57 2.08813 0.00005 0.00005 0.00008 0.00013 2.08826 A58 1.97522 -0.00001 -0.00000 0.00006 0.00006 1.97528 A59 2.10520 0.00003 0.00017 0.00002 0.00019 2.10539 A60 2.20242 -0.00002 -0.00017 -0.00010 -0.00027 2.20215 D1 -2.90444 0.00000 -0.00043 0.00296 0.00253 -2.90191 D2 1.29642 0.00002 -0.00106 0.00321 0.00215 1.29858 D3 -0.79209 -0.00001 -0.00084 0.00295 0.00212 -0.78997 D4 1.45636 0.00000 0.00303 0.00485 0.00788 1.46424 D5 -2.81829 0.00002 0.00322 0.00497 0.00820 -2.81009 D6 -0.68977 0.00003 0.00341 0.00493 0.00835 -0.68143 D7 -1.23373 -0.00002 -0.00145 -0.00226 -0.00371 -1.23744 D8 3.13431 0.00000 -0.00175 -0.00197 -0.00373 3.13058 D9 0.98738 0.00000 -0.00159 -0.00193 -0.00352 0.98386 D10 -2.35294 0.00005 -0.00071 0.00085 0.00014 -2.35280 D11 -0.21667 -0.00001 -0.00092 0.00048 -0.00045 -0.21712 D12 1.85188 0.00003 -0.00085 0.00084 -0.00001 1.85188 D13 1.91414 0.00003 0.00152 -0.00020 0.00133 1.91547 D14 -0.23232 0.00004 0.00125 -0.00031 0.00094 -0.23137 D15 -2.30133 0.00003 0.00154 -0.00021 0.00132 -2.30001 D16 -0.87083 0.00009 0.00282 0.00102 0.00384 -0.86699 D17 2.31851 0.00010 0.00244 0.00123 0.00366 2.32217 D18 -3.03901 -0.00001 0.00291 0.00139 0.00430 -3.03470 D19 0.15033 -0.00000 0.00253 0.00159 0.00413 0.15445 D20 0.47371 0.00005 -0.00057 0.00155 0.00099 0.47469 D21 -1.57657 0.00005 -0.00022 0.00153 0.00131 -1.57527 D22 2.58292 0.00002 -0.00048 0.00144 0.00096 2.58389 D23 -2.97236 0.00004 -0.00310 -0.00229 -0.00538 -2.97774 D24 1.26054 0.00004 -0.00275 -0.00231 -0.00506 1.25548 D25 -0.86314 0.00001 -0.00301 -0.00240 -0.00541 -0.86855 D26 -0.27083 0.00003 -0.00230 -0.00319 -0.00549 -0.27632 D27 2.88773 0.00000 -0.00239 -0.00286 -0.00526 2.88247 D28 3.12610 0.00003 -0.00009 0.00002 -0.00007 3.12603 D29 0.00147 0.00000 -0.00019 0.00035 0.00016 0.00163 D30 -2.89963 -0.00001 0.00197 0.00224 0.00421 -2.89542 D31 0.26862 0.00003 0.00201 0.00308 0.00509 0.27371 D32 -0.00326 -0.00003 -0.00005 -0.00094 -0.00099 -0.00425 D33 -3.11819 0.00000 -0.00001 -0.00011 -0.00011 -3.11830 D34 -3.09557 -0.00001 0.00240 0.00265 0.00505 -3.09053 D35 -0.00464 -0.00002 0.00281 0.00241 0.00522 0.00058 D36 -0.00182 -0.00007 -0.00242 -0.00624 -0.00866 -0.01048 D37 3.08912 -0.00008 -0.00201 -0.00647 -0.00849 3.08063 D38 3.13986 0.00001 -0.00221 -0.00175 -0.00396 3.13590 D39 -0.02104 0.00004 -0.00210 -0.00212 -0.00422 -0.02526 D40 0.04641 0.00008 0.00263 0.00720 0.00982 0.05623 D41 -3.11450 0.00011 0.00274 0.00683 0.00957 -3.10493 D42 3.08800 -0.00003 -0.00001 -0.00111 -0.00112 3.08689 D43 0.00046 -0.00001 -0.00043 -0.00087 -0.00130 -0.00084 D44 -3.11554 -0.00008 -0.00153 -0.00430 -0.00583 -3.12138 D45 0.02562 0.00003 -0.00246 -0.00093 -0.00338 0.02224 D46 -0.00251 -0.00005 -0.00038 -0.00085 -0.00123 -0.00374 D47 3.10176 -0.00001 0.00079 -0.00068 0.00010 3.10187 D48 0.00358 0.00005 0.00027 0.00111 0.00137 0.00495 D49 3.11674 0.00002 0.00022 0.00022 0.00044 3.11718 D50 0.88844 -0.00002 -0.00113 -0.00098 -0.00211 0.88633 D51 2.95056 -0.00001 -0.00120 -0.00068 -0.00187 2.94869 D52 -1.15271 -0.00001 -0.00102 -0.00076 -0.00178 -1.15450 D53 2.99465 -0.00003 -0.00075 -0.00130 -0.00206 2.99259 D54 -1.22642 -0.00002 -0.00083 -0.00100 -0.00182 -1.22824 D55 0.95350 -0.00001 -0.00065 -0.00108 -0.00173 0.95177 D56 -1.22568 -0.00000 -0.00092 -0.00104 -0.00197 -1.22764 D57 0.83644 0.00001 -0.00100 -0.00074 -0.00173 0.83471 D58 3.01636 0.00001 -0.00082 -0.00082 -0.00164 3.01472 D59 2.69775 -0.00000 0.00043 -0.00028 0.00015 2.69790 D60 0.57380 -0.00002 0.00021 -0.00042 -0.00021 0.57359 D61 -1.41017 -0.00001 0.00011 -0.00032 -0.00021 -1.41037 D62 -1.50366 0.00001 0.00004 -0.00023 -0.00019 -1.50384 D63 2.65558 -0.00001 -0.00018 -0.00037 -0.00055 2.65503 D64 0.67161 0.00000 -0.00028 -0.00027 -0.00054 0.67107 D65 0.60915 0.00002 0.00036 -0.00032 0.00004 0.60918 D66 -1.51480 0.00000 0.00013 -0.00046 -0.00033 -1.51513 D67 2.78442 0.00001 0.00004 -0.00036 -0.00032 2.78410 D68 -1.40987 -0.00001 -0.00118 0.00035 -0.00083 -1.41070 D69 0.57911 -0.00004 -0.00102 -0.00001 -0.00102 0.57809 D70 2.65940 -0.00000 -0.00093 0.00014 -0.00079 2.65861 D71 2.76014 0.00001 -0.00064 0.00001 -0.00063 2.75951 D72 -1.53406 -0.00003 -0.00048 -0.00035 -0.00083 -1.53489 D73 0.54622 0.00002 -0.00039 -0.00020 -0.00059 0.54563 D74 0.60220 -0.00000 -0.00116 0.00006 -0.00110 0.60110 D75 2.59118 -0.00004 -0.00099 -0.00030 -0.00129 2.58989 D76 -1.61172 0.00000 -0.00091 -0.00015 -0.00106 -1.61278 D77 -0.77811 -0.00001 0.00027 0.00012 0.00040 -0.77771 D78 -2.82633 0.00003 0.00033 0.00042 0.00076 -2.82557 D79 1.36796 -0.00003 0.00010 0.00010 0.00020 1.36817 D80 1.36489 0.00002 0.00033 0.00001 0.00034 1.36523 D81 -0.68333 0.00005 0.00039 0.00031 0.00070 -0.68263 D82 -2.77223 -0.00000 0.00016 -0.00001 0.00015 -2.77208 D83 -2.93586 -0.00001 0.00020 0.00004 0.00024 -2.93562 D84 1.29910 0.00002 0.00026 0.00034 0.00060 1.29971 D85 -0.78979 -0.00003 0.00003 0.00002 0.00005 -0.78974 D86 0.00057 0.00003 0.00036 0.00029 0.00065 0.00122 D87 -3.10848 -0.00000 -0.00066 0.00015 -0.00050 -3.10898 D88 -3.12539 0.00000 0.00027 0.00059 0.00086 -3.12453 D89 0.04875 -0.00003 -0.00075 0.00045 -0.00030 0.04845 D90 -0.00853 0.00006 0.00073 0.00445 0.00519 -0.00334 D91 3.09262 0.00010 0.00200 0.00463 0.00663 3.09925 D92 3.13351 -0.00005 0.00170 0.00092 0.00262 3.13613 D93 -0.04853 -0.00001 0.00297 0.00110 0.00407 -0.04447 Item Value Threshold Converged? Maximum Force 0.000248 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.011115 0.010000 NO RMS Displacement 0.002839 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.617689 0.000000 3 O 4.841929 2.698756 0.000000 4 O 2.740270 3.599534 3.018619 0.000000 5 O 6.851842 7.166335 8.781701 6.430102 0.000000 6 N 3.326895 7.285466 7.492550 4.711358 4.643784 7 N 4.335845 3.247733 4.334186 2.338760 4.606844 8 N 2.910944 5.160452 5.615589 2.799297 4.075357 9 N 4.883905 6.857299 7.840176 5.145319 2.302370 10 N 6.144017 4.550224 6.364743 4.573543 3.072728 11 C 1.426234 4.519863 3.782313 2.446445 7.099157 12 C 3.924416 2.482780 2.898683 1.417301 6.005315 13 C 2.395772 3.647721 2.452103 1.445587 7.387149 14 C 4.216224 1.404181 2.378914 2.364653 6.591504 15 C 3.783139 2.450347 1.414227 2.377828 7.806114 16 C 3.628581 6.360565 6.950923 4.155377 3.475270 17 C 3.939506 4.358836 5.338920 2.836850 3.600152 18 C 5.661486 6.338209 7.727928 5.262992 1.218669 19 C 5.201144 5.012044 6.457772 4.174291 2.387627 20 C 5.691595 3.455234 5.170685 3.679587 4.281028 21 H 0.972040 6.186698 5.654280 3.564735 6.678301 22 H 6.022831 0.970046 3.655167 4.087771 6.588477 23 H 4.970211 3.616273 0.969622 3.536239 9.572502 24 H 3.046064 7.487733 7.364204 4.515997 5.371145 25 H 4.288389 8.171329 8.493876 5.704406 4.602608 26 H 1.970687 5.085393 5.059223 2.201695 5.092723 27 H 2.090442 5.050395 4.004611 3.381418 8.085210 28 H 2.084632 4.173580 4.119026 2.795859 6.406267 29 H 4.796135 2.597187 2.803082 2.080372 6.660470 30 H 2.687789 4.443121 2.581602 2.048497 8.289033 31 H 3.968976 2.073823 3.313015 2.769014 5.994636 32 H 4.069506 2.895258 2.088346 3.315753 8.301832 33 H 6.430329 3.165208 5.034948 4.138194 5.203754 6 7 8 9 10 6 N 0.000000 7 N 4.798089 0.000000 8 N 2.324759 2.479836 0.000000 9 N 2.342223 4.090578 2.380341 0.000000 10 N 5.473931 2.257566 3.568236 3.771981 0.000000 11 C 4.325683 4.054372 3.364782 5.428331 5.963470 12 C 5.393109 1.458326 3.163484 5.220389 3.635662 13 C 5.190588 3.480862 3.654391 5.965624 5.656466 14 C 6.020153 2.515929 3.974313 5.886813 4.289478 15 C 6.353269 3.676970 4.588813 6.747673 5.695702 16 C 1.401628 3.653837 1.379565 1.293265 4.082591 17 C 3.568783 1.372673 1.369578 2.731988 2.259632 18 C 3.667745 3.610396 2.857823 1.423880 2.594036 19 C 4.115673 2.220036 2.417466 2.425418 1.384534 20 C 5.748994 1.397877 3.540813 4.499276 1.305993 21 H 2.840758 4.822034 3.034231 4.606294 6.383782 22 H 7.271406 3.157033 5.146225 6.551822 3.978150 23 H 7.891532 5.164462 6.188741 8.475843 7.261805 24 H 1.016960 4.965503 2.549330 3.100589 5.912006 25 H 1.015609 5.607296 3.187152 2.407031 5.977966 26 H 2.511766 2.797666 1.019744 3.289840 4.360244 27 H 5.119010 5.085422 4.427769 6.386938 6.986758 28 H 4.138261 3.742120 3.096743 4.900116 5.381817 29 H 6.311702 2.080705 4.064764 6.059466 4.013001 30 H 5.739399 4.328510 4.402602 6.756647 6.561589 31 H 5.449287 2.609887 3.581733 5.260206 4.078076 32 H 6.727475 4.511334 5.186895 7.216305 6.374123 33 H 6.788905 2.160607 4.533344 5.578621 2.132311 11 12 13 14 15 11 C 0.000000 12 C 3.355730 0.000000 13 C 1.531332 2.354543 0.000000 14 C 3.169143 1.547776 2.370120 0.000000 15 C 2.570597 2.383111 1.542433 1.535051 0.000000 16 C 4.304752 4.512361 4.891664 5.217433 5.850519 17 C 3.994748 2.548445 3.902766 3.430286 4.440706 18 C 5.938229 4.956368 6.218100 5.611456 6.734278 19 C 5.252542 3.633309 5.226589 4.366521 5.586596 20 C 5.342851 2.537262 4.760351 3.261768 4.658720 21 H 1.963170 4.614508 3.234173 4.798687 4.484751 22 H 4.995646 2.836755 4.305124 1.936477 3.256863 23 H 3.941751 3.713955 2.705090 3.231953 1.951956 24 H 4.266491 5.399949 5.014747 6.170405 6.334452 25 H 5.291791 6.323601 6.201790 6.945647 7.338648 26 H 2.565031 2.992229 2.881174 3.768591 4.045413 27 H 1.100511 4.261458 2.155153 3.820359 2.890542 28 H 1.099358 3.303102 2.174276 2.880164 2.739526 29 H 4.254078 1.096066 3.005446 2.173227 2.837462 30 H 2.155245 3.133571 1.095661 3.301660 2.193981 31 H 2.922511 2.159692 2.689793 1.099471 2.150179 32 H 2.681833 3.358666 2.210866 2.195508 1.099772 33 H 5.937167 2.819103 5.144430 3.385843 4.781222 16 17 18 19 20 16 C 0.000000 17 C 2.324257 0.000000 18 C 2.377574 2.463982 0.000000 19 C 2.716761 1.380546 1.469215 0.000000 20 C 4.446606 2.190986 3.584027 2.138116 0.000000 21 H 3.396634 4.195750 5.541008 5.315515 6.105586 22 H 6.231627 4.185919 5.878720 4.584176 3.027061 23 H 7.498890 6.076727 8.481499 7.264859 6.086465 24 H 2.034656 3.869677 4.344149 4.607490 6.037867 25 H 1.984156 4.302768 3.829929 4.593734 6.427120 26 H 2.105260 2.101614 3.876058 3.346539 4.076510 27 H 5.266116 5.075624 6.947730 6.303458 6.336924 28 H 3.934947 3.577181 5.309852 4.677548 4.888966 29 H 5.406508 3.344184 5.677964 4.278259 2.767906 30 H 5.605988 4.765214 7.097159 6.124413 5.620409 31 H 4.658627 3.132452 5.041170 3.967276 3.329535 32 H 6.331440 5.134301 7.262375 6.219300 5.430511 33 H 5.510856 3.220150 4.613701 3.195538 1.082622 21 22 23 24 25 21 H 0.000000 22 H 6.492574 0.000000 23 H 5.797346 4.576443 0.000000 24 H 2.713923 7.584740 7.685102 0.000000 25 H 3.711714 8.088093 8.902927 1.672333 0.000000 26 H 2.292101 5.257784 5.513545 2.435701 3.503514 27 H 2.433542 5.602334 3.936518 5.039301 6.034685 28 H 2.250903 4.469147 4.457608 4.337936 5.047047 29 H 5.565757 3.034774 3.638906 6.233514 7.231122 30 H 3.609515 5.197960 2.483221 5.386506 6.748860 31 H 4.348285 2.201741 4.057333 5.752933 6.320681 32 H 4.621367 3.628076 2.319740 6.784058 7.682703 33 H 6.928754 2.718807 5.985468 7.030939 7.493851 26 27 28 29 30 26 H 0.000000 27 H 3.618462 0.000000 28 H 2.586591 1.778041 0.000000 29 H 3.896797 5.079056 4.326835 0.000000 30 H 3.514964 2.439023 3.069020 3.521294 0.000000 31 H 3.496407 3.593659 2.274990 3.043780 3.755588 32 H 4.640821 2.635487 2.720139 3.889293 2.783224 33 H 4.955959 6.863642 5.536321 2.680440 5.940112 31 32 33 31 H 0.000000 32 H 2.422334 0.000000 33 H 3.692751 5.571174 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.847580 2.985910 -0.021893 2 8 0 -2.664464 -2.244472 0.927036 3 8 0 -4.254198 -0.443429 -0.302708 4 8 0 -1.495163 0.528712 -1.047511 5 8 0 4.435942 -1.332578 0.596812 6 7 0 2.475803 2.835414 0.004844 7 7 0 -0.003305 -1.223296 -0.629627 8 7 0 1.189255 0.934870 -0.365602 9 7 0 3.476569 0.733403 0.261799 10 7 0 1.737782 -2.585646 -0.172222 11 6 0 -1.734376 2.174965 0.746290 12 6 0 -1.409089 -0.840162 -0.690415 13 6 0 -2.450940 1.215526 -0.208167 14 6 0 -2.145027 -0.966416 0.665338 15 6 0 -3.236762 0.102063 0.514177 16 6 0 2.432881 1.435147 -0.039541 17 6 0 1.084402 -0.430676 -0.359665 18 6 0 3.447027 -0.689891 0.289966 19 6 0 2.147048 -1.266241 -0.079447 20 6 0 0.472814 -2.530391 -0.492253 21 1 0 -0.238816 3.436725 0.587232 22 1 0 -1.951634 -2.784887 1.302289 23 1 0 -4.957594 0.216827 -0.399988 24 1 0 2.077748 3.281141 -0.818010 25 1 0 3.434734 3.137414 0.148752 26 1 0 0.391675 1.544995 -0.543062 27 1 0 -2.486445 2.791710 1.261209 28 1 0 -1.179578 1.612141 1.510499 29 1 0 -1.905723 -1.473742 -1.434250 30 1 0 -3.098564 1.792295 -0.877789 31 1 0 -1.456291 -0.645392 1.459959 32 1 0 -3.627993 0.427249 1.489211 33 1 0 -0.178398 -3.376380 -0.671965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687315 0.2730889 0.1973111 326 basis functions, 612 primitive gaussians, 326 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1697.2107384283 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) SCF Done: E(RB+HF-LYP) = -1038.71582907 A.U. after 9 cycles Convg = 0.5093D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000159515 RMS 0.000044544 Step number 24 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.80D-01 RLast= 3.36D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00376 0.00400 0.00610 0.00944 Eigenvalues --- 0.01148 0.01429 0.01633 0.01650 0.02045 Eigenvalues --- 0.02130 0.02339 0.02548 0.02650 0.02871 Eigenvalues --- 0.02999 0.03301 0.03700 0.03870 0.04203 Eigenvalues --- 0.04523 0.04899 0.05328 0.05411 0.05554 Eigenvalues --- 0.05784 0.05860 0.05958 0.06202 0.06644 Eigenvalues --- 0.07241 0.07620 0.08039 0.08803 0.09990 Eigenvalues --- 0.11659 0.12869 0.13939 0.15295 0.15937 Eigenvalues --- 0.16007 0.16023 0.16154 0.16557 0.16635 Eigenvalues --- 0.17431 0.18366 0.20257 0.21355 0.23113 Eigenvalues --- 0.23881 0.24758 0.24963 0.25033 0.25158 Eigenvalues --- 0.25211 0.25580 0.26508 0.27381 0.28308 Eigenvalues --- 0.32645 0.33940 0.34109 0.34368 0.34422 Eigenvalues --- 0.34516 0.34695 0.35486 0.38149 0.39679 Eigenvalues --- 0.40176 0.40525 0.41272 0.41937 0.44315 Eigenvalues --- 0.45140 0.47260 0.51311 0.51394 0.51454 Eigenvalues --- 0.51701 0.52694 0.54866 0.55870 0.58012 Eigenvalues --- 0.60422 0.61036 0.62059 0.62831 0.65297 Eigenvalues --- 0.69115 0.72047 0.982551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.388 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.82816 0.52817 -0.41044 -0.13739 0.13693 DIIS coeff's: 0.07036 -0.00638 -0.00749 -0.00193 Cosine: 0.872 > 0.500 Length: 1.191 GDIIS step was calculated using 9 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00165031 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69519 0.00014 0.00034 0.00002 0.00036 2.69555 R2 1.83689 0.00001 0.00003 -0.00003 -0.00001 1.83688 R3 2.65352 -0.00004 -0.00004 -0.00005 -0.00008 2.65343 R4 1.83312 0.00000 0.00001 -0.00001 0.00000 1.83313 R5 2.67250 0.00013 0.00039 0.00004 0.00044 2.67294 R6 1.83232 0.00001 0.00003 -0.00001 0.00002 1.83234 R7 2.67831 0.00007 0.00011 0.00006 0.00017 2.67848 R8 2.73176 -0.00005 -0.00006 -0.00013 -0.00019 2.73158 R9 2.30295 0.00005 0.00013 -0.00001 0.00012 2.30307 R10 2.64869 -0.00002 -0.00016 -0.00018 -0.00034 2.64835 R11 1.92178 -0.00016 -0.00023 -0.00019 -0.00043 1.92135 R12 1.91922 -0.00013 -0.00030 -0.00009 -0.00040 1.91883 R13 2.75584 0.00006 0.00004 -0.00001 0.00003 2.75587 R14 2.59398 -0.00001 -0.00014 0.00004 -0.00010 2.59388 R15 2.64160 -0.00012 -0.00033 -0.00001 -0.00033 2.64127 R16 2.60700 0.00004 -0.00011 0.00017 0.00007 2.60706 R17 2.58813 -0.00003 -0.00003 0.00001 -0.00002 2.58811 R18 1.92704 0.00009 -0.00004 0.00009 0.00006 1.92709 R19 2.44392 0.00004 0.00003 0.00008 0.00010 2.44402 R20 2.69074 0.00000 -0.00004 -0.00005 -0.00009 2.69065 R21 2.61639 -0.00010 -0.00031 0.00003 -0.00028 2.61611 R22 2.46797 0.00004 0.00015 0.00001 0.00016 2.46813 R23 2.89380 0.00005 0.00030 -0.00021 0.00009 2.89389 R24 2.07966 -0.00003 -0.00005 -0.00002 -0.00008 2.07959 R25 2.07748 -0.00002 -0.00002 -0.00003 -0.00005 2.07743 R26 2.92487 -0.00003 -0.00014 -0.00009 -0.00022 2.92465 R27 2.07126 -0.00000 -0.00003 0.00000 -0.00003 2.07123 R28 2.91478 0.00005 -0.00009 0.00031 0.00022 2.91500 R29 2.07050 -0.00000 0.00001 -0.00004 -0.00003 2.07047 R30 2.90083 -0.00001 -0.00017 0.00010 -0.00008 2.90075 R31 2.07770 0.00003 0.00003 0.00003 0.00006 2.07776 R32 2.07827 -0.00004 -0.00003 -0.00009 -0.00012 2.07814 R33 2.60885 0.00002 0.00016 -0.00009 0.00007 2.60893 R34 2.77641 -0.00007 -0.00044 0.00009 -0.00036 2.77606 R35 2.04586 0.00004 -0.00009 0.00010 0.00001 2.04587 A1 1.89187 0.00001 -0.00001 -0.00007 -0.00009 1.89178 A2 1.88318 0.00004 -0.00010 0.00028 0.00018 1.88336 A3 1.89357 -0.00001 -0.00008 -0.00008 -0.00016 1.89341 A4 1.93129 0.00002 0.00005 0.00007 0.00011 1.93141 A5 1.98260 0.00005 0.00071 0.00054 0.00125 1.98384 A6 1.90760 -0.00006 0.00072 -0.00009 0.00064 1.90823 A7 1.93253 0.00009 0.00161 0.00049 0.00211 1.93464 A8 2.23998 0.00002 -0.00018 -0.00014 -0.00031 2.23967 A9 2.18718 -0.00004 0.00005 0.00003 0.00008 2.18726 A10 1.82421 0.00002 0.00014 0.00007 0.00020 1.82441 A11 2.01480 -0.00002 0.00003 -0.00012 -0.00008 2.01472 A12 2.12849 -0.00004 -0.00005 -0.00010 -0.00014 2.12835 A13 2.13818 0.00006 0.00007 0.00014 0.00022 2.13840 A14 2.12970 -0.00004 -0.00016 -0.00000 -0.00016 2.12954 A15 1.83632 0.00003 0.00004 0.00008 0.00011 1.83643 A16 1.88755 0.00016 0.00057 -0.00008 0.00049 1.88804 A17 1.93721 -0.00005 -0.00019 -0.00004 -0.00024 1.93698 A18 1.93021 -0.00007 -0.00023 0.00003 -0.00021 1.93000 A19 1.89967 -0.00009 -0.00024 -0.00016 -0.00041 1.89926 A20 1.92693 0.00002 0.00009 0.00016 0.00024 1.92718 A21 1.88234 0.00002 0.00001 0.00010 0.00011 1.88245 A22 1.89947 0.00006 -0.00000 0.00009 0.00009 1.89956 A23 1.84482 -0.00001 -0.00021 0.00012 -0.00009 1.84472 A24 1.93884 0.00000 -0.00012 0.00010 -0.00002 1.93882 A25 1.98276 -0.00003 -0.00012 -0.00011 -0.00022 1.98254 A26 1.88936 -0.00001 0.00020 -0.00008 0.00012 1.88948 A27 1.90906 -0.00000 0.00023 -0.00011 0.00012 1.90918 A28 1.92857 0.00014 0.00021 0.00037 0.00057 1.92914 A29 1.83981 -0.00002 -0.00006 0.00011 0.00004 1.83986 A30 1.86090 -0.00003 0.00010 -0.00009 0.00001 1.86091 A31 1.98100 -0.00016 -0.00034 -0.00035 -0.00069 1.98031 A32 1.90466 0.00002 0.00025 -0.00008 0.00017 1.90483 A33 1.94452 0.00005 -0.00013 0.00007 -0.00006 1.94446 A34 1.99696 0.00000 0.00016 -0.00000 0.00016 1.99712 A35 1.97012 -0.00001 0.00012 0.00009 0.00021 1.97034 A36 1.94205 0.00000 -0.00006 0.00009 0.00002 1.94208 A37 1.76719 -0.00000 -0.00000 0.00006 0.00005 1.76724 A38 1.88746 -0.00001 -0.00030 -0.00016 -0.00046 1.88699 A39 1.88962 0.00002 0.00008 -0.00009 -0.00001 1.88961 A40 1.95461 0.00002 -0.00013 -0.00002 -0.00015 1.95446 A41 1.87555 -0.00005 -0.00007 -0.00015 -0.00021 1.87534 A42 1.95005 -0.00001 -0.00027 -0.00008 -0.00035 1.94970 A43 1.75814 0.00002 -0.00002 0.00021 0.00019 1.75833 A44 1.96382 -0.00001 0.00035 -0.00005 0.00030 1.96412 A45 1.95143 0.00003 0.00015 0.00011 0.00026 1.95170 A46 1.97945 -0.00001 -0.00013 0.00018 0.00004 1.97949 A47 2.10598 -0.00002 0.00008 -0.00023 -0.00015 2.10582 A48 2.19666 0.00003 0.00006 0.00005 0.00011 2.19677 A49 2.25950 0.00003 0.00025 -0.00006 0.00019 2.25970 A50 1.87588 -0.00001 -0.00010 -0.00001 -0.00011 1.87576 A51 2.14768 -0.00002 -0.00014 0.00006 -0.00008 2.14759 A52 2.11215 0.00000 -0.00006 0.00007 0.00001 2.11215 A53 2.18270 -0.00001 -0.00008 -0.00003 -0.00011 2.18260 A54 1.98833 0.00001 0.00014 -0.00004 0.00010 1.98843 A55 1.91308 -0.00002 -0.00001 -0.00002 -0.00003 1.91305 A56 2.28132 -0.00003 -0.00004 -0.00003 -0.00007 2.28124 A57 2.08826 0.00005 0.00009 0.00005 0.00014 2.08840 A58 1.97528 -0.00002 -0.00007 -0.00011 -0.00018 1.97511 A59 2.10539 0.00001 0.00026 -0.00007 0.00019 2.10558 A60 2.20215 0.00001 -0.00020 0.00018 -0.00002 2.20213 D1 -2.90191 -0.00005 0.00046 -0.00196 -0.00150 -2.90341 D2 1.29858 -0.00002 0.00052 -0.00168 -0.00117 1.29741 D3 -0.78997 0.00003 0.00079 -0.00180 -0.00102 -0.79099 D4 1.46424 -0.00000 -0.00034 0.00055 0.00021 1.46445 D5 -2.81009 -0.00001 -0.00015 0.00069 0.00054 -2.80955 D6 -0.68143 0.00001 -0.00001 0.00070 0.00069 -0.68073 D7 -1.23744 0.00001 -0.00034 -0.00042 -0.00076 -1.23820 D8 3.13058 0.00000 -0.00021 -0.00058 -0.00079 3.12979 D9 0.98386 -0.00000 -0.00019 -0.00056 -0.00075 0.98310 D10 -2.35280 -0.00001 -0.00025 -0.00059 -0.00083 -2.35363 D11 -0.21712 -0.00002 -0.00051 -0.00059 -0.00110 -0.21823 D12 1.85188 -0.00003 -0.00042 -0.00060 -0.00102 1.85085 D13 1.91547 -0.00009 0.00000 0.00086 0.00087 1.91633 D14 -0.23137 0.00003 0.00034 0.00101 0.00135 -0.23002 D15 -2.30001 -0.00001 0.00048 0.00092 0.00139 -2.29862 D16 -0.86699 0.00006 0.00188 0.00220 0.00408 -0.86291 D17 2.32217 0.00005 0.00163 0.00239 0.00402 2.32619 D18 -3.03470 -0.00006 -0.00132 0.00124 -0.00008 -3.03478 D19 0.15445 -0.00007 -0.00157 0.00143 -0.00014 0.15432 D20 0.47469 -0.00005 -0.00022 -0.00071 -0.00094 0.47376 D21 -1.57527 -0.00005 0.00012 -0.00086 -0.00074 -1.57601 D22 2.58389 -0.00002 -0.00025 -0.00059 -0.00084 2.58304 D23 -2.97774 -0.00004 -0.00014 -0.00089 -0.00103 -2.97877 D24 1.25548 -0.00004 0.00019 -0.00103 -0.00084 1.25464 D25 -0.86855 -0.00001 -0.00017 -0.00077 -0.00094 -0.86949 D26 -0.27632 -0.00003 0.00064 -0.00099 -0.00034 -0.27666 D27 2.88247 -0.00001 -0.00015 0.00003 -0.00011 2.88236 D28 3.12603 -0.00003 0.00058 -0.00084 -0.00027 3.12576 D29 0.00163 -0.00001 -0.00021 0.00018 -0.00004 0.00160 D30 -2.89542 0.00001 0.00014 0.00015 0.00029 -2.89513 D31 0.27371 -0.00001 0.00042 -0.00013 0.00029 0.27400 D32 -0.00425 0.00002 0.00017 -0.00003 0.00014 -0.00411 D33 -3.11830 0.00000 0.00044 -0.00030 0.00014 -3.11816 D34 -3.09053 -0.00004 -0.00122 0.00006 -0.00117 -3.09169 D35 0.00058 -0.00003 -0.00095 -0.00016 -0.00111 -0.00053 D36 -0.01048 -0.00003 0.00032 -0.00135 -0.00103 -0.01150 D37 3.08063 -0.00002 0.00059 -0.00156 -0.00097 3.07966 D38 3.13590 0.00003 0.00057 0.00082 0.00140 3.13730 D39 -0.02526 0.00001 0.00147 -0.00034 0.00114 -0.02412 D40 0.05623 0.00003 -0.00098 0.00224 0.00127 0.05750 D41 -3.10493 0.00001 -0.00008 0.00108 0.00101 -3.10392 D42 3.08689 0.00005 0.00065 0.00040 0.00106 3.08794 D43 -0.00084 0.00004 0.00037 0.00062 0.00099 0.00015 D44 -3.12138 0.00002 0.00093 -0.00096 -0.00003 -3.12140 D45 0.02224 -0.00003 -0.00022 -0.00054 -0.00076 0.02148 D46 -0.00374 0.00002 -0.00009 0.00024 0.00015 -0.00359 D47 3.10187 0.00004 0.00093 0.00060 0.00153 3.10339 D48 0.00495 -0.00003 -0.00005 -0.00013 -0.00018 0.00477 D49 3.11718 -0.00001 -0.00034 0.00015 -0.00018 3.11701 D50 0.88633 0.00005 -0.00033 -0.00015 -0.00047 0.88586 D51 2.94869 0.00002 -0.00049 0.00002 -0.00047 2.94821 D52 -1.15450 -0.00001 -0.00071 -0.00021 -0.00092 -1.15542 D53 2.99259 0.00003 -0.00037 -0.00034 -0.00071 2.99189 D54 -1.22824 0.00001 -0.00053 -0.00018 -0.00071 -1.22894 D55 0.95177 -0.00003 -0.00075 -0.00040 -0.00116 0.95061 D56 -1.22764 0.00002 -0.00046 -0.00022 -0.00068 -1.22832 D57 0.83471 -0.00001 -0.00062 -0.00006 -0.00068 0.83404 D58 3.01472 -0.00004 -0.00084 -0.00029 -0.00113 3.01359 D59 2.69790 -0.00000 0.00072 0.00008 0.00080 2.69870 D60 0.57359 0.00001 0.00050 -0.00007 0.00043 0.57402 D61 -1.41037 -0.00001 0.00052 0.00007 0.00059 -1.40979 D62 -1.50384 0.00004 0.00051 0.00021 0.00073 -1.50312 D63 2.65503 0.00005 0.00029 0.00006 0.00035 2.65538 D64 0.67107 0.00003 0.00031 0.00020 0.00051 0.67158 D65 0.60918 0.00000 0.00086 -0.00004 0.00082 0.61000 D66 -1.51513 0.00002 0.00064 -0.00019 0.00044 -1.51468 D67 2.78410 -0.00000 0.00066 -0.00006 0.00060 2.78470 D68 -1.41070 0.00002 0.00013 -0.00093 -0.00080 -1.41149 D69 0.57809 -0.00001 -0.00001 -0.00100 -0.00100 0.57709 D70 2.65861 0.00003 0.00032 -0.00077 -0.00045 2.65816 D71 2.75951 -0.00005 0.00012 -0.00125 -0.00113 2.75837 D72 -1.53489 -0.00009 -0.00002 -0.00132 -0.00134 -1.53623 D73 0.54563 -0.00004 0.00031 -0.00109 -0.00079 0.54484 D74 0.60110 0.00000 0.00015 -0.00094 -0.00079 0.60031 D75 2.58989 -0.00003 0.00001 -0.00100 -0.00100 2.58889 D76 -1.61278 0.00001 0.00033 -0.00077 -0.00044 -1.61322 D77 -0.77771 0.00000 -0.00079 0.00060 -0.00018 -0.77789 D78 -2.82557 -0.00000 -0.00060 0.00058 -0.00002 -2.82559 D79 1.36817 -0.00002 -0.00107 0.00047 -0.00060 1.36757 D80 1.36523 0.00000 -0.00053 0.00068 0.00015 1.36538 D81 -0.68263 -0.00001 -0.00035 0.00066 0.00031 -0.68231 D82 -2.77208 -0.00002 -0.00081 0.00055 -0.00026 -2.77234 D83 -2.93562 -0.00000 -0.00084 0.00049 -0.00035 -2.93597 D84 1.29971 -0.00001 -0.00066 0.00047 -0.00018 1.29952 D85 -0.78974 -0.00003 -0.00112 0.00036 -0.00076 -0.79050 D86 0.00122 -0.00001 0.00019 -0.00027 -0.00007 0.00115 D87 -3.10898 -0.00002 -0.00070 -0.00057 -0.00126 -3.11025 D88 -3.12453 0.00001 -0.00054 0.00067 0.00014 -3.12439 D89 0.04845 0.00000 -0.00143 0.00037 -0.00106 0.04739 D90 -0.00334 -0.00006 -0.00159 0.00012 -0.00147 -0.00481 D91 3.09925 -0.00005 -0.00048 0.00050 0.00002 3.09927 D92 3.13613 -0.00001 -0.00039 -0.00031 -0.00070 3.13544 D93 -0.04447 0.00001 0.00072 0.00007 0.00079 -0.04368 Item Value Threshold Converged? Maximum Force 0.000160 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.008509 0.010000 YES RMS Displacement 0.001651 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.4262 -DE/DX = 0.0001 ! ! R2 R(1,21) 0.972 -DE/DX = 0.0 ! ! R3 R(2,14) 1.4042 -DE/DX = 0.0 ! ! R4 R(2,22) 0.97 -DE/DX = 0.0 ! ! R5 R(3,15) 1.4142 -DE/DX = 0.0001 ! ! R6 R(3,23) 0.9696 -DE/DX = 0.0 ! ! R7 R(4,12) 1.4173 -DE/DX = 0.0001 ! ! R8 R(4,13) 1.4456 -DE/DX = -0.0001 ! ! R9 R(5,18) 1.2187 -DE/DX = 0.0001 ! ! R10 R(6,16) 1.4016 -DE/DX = 0.0 ! ! R11 R(6,24) 1.017 -DE/DX = -0.0002 ! ! R12 R(6,25) 1.0156 -DE/DX = -0.0001 ! ! R13 R(7,12) 1.4583 -DE/DX = 0.0001 ! ! R14 R(7,17) 1.3727 -DE/DX = 0.0 ! ! R15 R(7,20) 1.3979 -DE/DX = -0.0001 ! ! R16 R(8,16) 1.3796 -DE/DX = 0.0 ! ! R17 R(8,17) 1.3696 -DE/DX = 0.0 ! ! R18 R(8,26) 1.0197 -DE/DX = 0.0001 ! ! R19 R(9,16) 1.2933 -DE/DX = 0.0 ! ! R20 R(9,18) 1.4239 -DE/DX = 0.0 ! ! R21 R(10,19) 1.3845 -DE/DX = -0.0001 ! ! R22 R(10,20) 1.306 -DE/DX = 0.0 ! ! R23 R(11,13) 1.5313 -DE/DX = 0.0 ! ! R24 R(11,27) 1.1005 -DE/DX = 0.0 ! ! R25 R(11,28) 1.0994 -DE/DX = 0.0 ! ! R26 R(12,14) 1.5478 -DE/DX = 0.0 ! ! R27 R(12,29) 1.0961 -DE/DX = 0.0 ! ! R28 R(13,15) 1.5424 -DE/DX = 0.0 ! ! R29 R(13,30) 1.0957 -DE/DX = 0.0 ! ! R30 R(14,15) 1.5351 -DE/DX = 0.0 ! ! R31 R(14,31) 1.0995 -DE/DX = 0.0 ! ! R32 R(15,32) 1.0998 -DE/DX = 0.0 ! ! R33 R(17,19) 1.3805 -DE/DX = 0.0 ! ! R34 R(18,19) 1.4692 -DE/DX = -0.0001 ! ! R35 R(20,33) 1.0826 -DE/DX = 0.0 ! ! A1 A(11,1,21) 108.3962 -DE/DX = 0.0 ! ! A2 A(14,2,22) 107.8981 -DE/DX = 0.0 ! ! A3 A(15,3,23) 108.4936 -DE/DX = 0.0 ! ! A4 A(12,4,13) 110.655 -DE/DX = 0.0 ! ! A5 A(16,6,24) 113.5944 -DE/DX = 0.0001 ! ! A6 A(16,6,25) 109.2973 -DE/DX = -0.0001 ! ! A7 A(24,6,25) 110.7257 -DE/DX = 0.0001 ! ! A8 A(12,7,17) 128.3414 -DE/DX = 0.0 ! ! A9 A(12,7,20) 125.3161 -DE/DX = 0.0 ! ! A10 A(17,7,20) 104.5194 -DE/DX = 0.0 ! ! A11 A(16,8,17) 115.4394 -DE/DX = 0.0 ! ! A12 A(16,8,26) 121.9534 -DE/DX = 0.0 ! ! A13 A(17,8,26) 122.5086 -DE/DX = 0.0001 ! ! A14 A(16,9,18) 122.0228 -DE/DX = 0.0 ! ! A15 A(19,10,20) 105.2133 -DE/DX = 0.0 ! ! A16 A(1,11,13) 108.1489 -DE/DX = 0.0002 ! ! A17 A(1,11,27) 110.9941 -DE/DX = 0.0 ! ! A18 A(1,11,28) 110.5927 -DE/DX = -0.0001 ! ! A19 A(13,11,27) 108.8429 -DE/DX = -0.0001 ! ! A20 A(13,11,28) 110.4052 -DE/DX = 0.0 ! ! A21 A(27,11,28) 107.8504 -DE/DX = 0.0 ! ! A22 A(4,12,7) 108.8318 -DE/DX = 0.0001 ! ! A23 A(4,12,14) 105.7002 -DE/DX = 0.0 ! ! A24 A(4,12,29) 111.0875 -DE/DX = 0.0 ! ! A25 A(7,12,14) 113.6037 -DE/DX = 0.0 ! ! A26 A(7,12,29) 108.2524 -DE/DX = 0.0 ! ! A27 A(14,12,29) 109.3811 -DE/DX = 0.0 ! ! A28 A(4,13,11) 110.4987 -DE/DX = 0.0001 ! ! A29 A(4,13,15) 105.4135 -DE/DX = 0.0 ! ! A30 A(4,13,30) 106.6219 -DE/DX = 0.0 ! ! A31 A(11,13,15) 113.5029 -DE/DX = -0.0002 ! ! A32 A(11,13,30) 109.129 -DE/DX = 0.0 ! ! A33 A(15,13,30) 111.4129 -DE/DX = 0.0 ! ! A34 A(2,14,12) 114.4176 -DE/DX = 0.0 ! ! A35 A(2,14,15) 112.8796 -DE/DX = 0.0 ! ! A36 A(2,14,31) 111.2715 -DE/DX = 0.0 ! ! A37 A(12,14,15) 101.2523 -DE/DX = 0.0 ! ! A38 A(12,14,31) 108.1433 -DE/DX = 0.0 ! ! A39 A(15,14,31) 108.2673 -DE/DX = 0.0 ! ! A40 A(3,15,13) 111.9912 -DE/DX = 0.0 ! ! A41 A(3,15,14) 107.4613 -DE/DX = 0.0 ! ! A42 A(3,15,32) 111.7297 -DE/DX = 0.0 ! ! A43 A(13,15,14) 100.7342 -DE/DX = 0.0 ! ! A44 A(13,15,32) 112.5186 -DE/DX = 0.0 ! ! A45 A(14,15,32) 111.8088 -DE/DX = 0.0 ! ! A46 A(6,16,8) 113.414 -DE/DX = 0.0 ! ! A47 A(6,16,9) 120.6635 -DE/DX = 0.0 ! ! A48 A(8,16,9) 125.8593 -DE/DX = 0.0 ! ! A49 A(7,17,8) 129.46 -DE/DX = 0.0 ! ! A50 A(7,17,19) 107.4797 -DE/DX = 0.0 ! ! A51 A(8,17,19) 123.0528 -DE/DX = 0.0 ! ! A52 A(5,18,9) 121.0172 -DE/DX = 0.0 ! ! A53 A(5,18,19) 125.0598 -DE/DX = 0.0 ! ! A54 A(9,18,19) 113.9229 -DE/DX = 0.0 ! ! A55 A(10,19,17) 109.6115 -DE/DX = 0.0 ! ! A56 A(10,19,18) 130.7098 -DE/DX = 0.0 ! ! A57 A(17,19,18) 119.6482 -DE/DX = 0.0 ! ! A58 A(7,20,10) 113.1753 -DE/DX = 0.0 ! ! A59 A(7,20,33) 120.6298 -DE/DX = 0.0 ! ! A60 A(10,20,33) 126.1737 -DE/DX = 0.0 ! ! D1 D(21,1,11,13) -166.2671 -DE/DX = -0.0001 ! ! D2 D(21,1,11,27) 74.4029 -DE/DX = 0.0 ! ! D3 D(21,1,11,28) -45.2618 -DE/DX = 0.0 ! ! D4 D(22,2,14,12) 83.8948 -DE/DX = 0.0 ! ! D5 D(22,2,14,15) -161.0064 -DE/DX = 0.0 ! ! D6 D(22,2,14,31) -39.0429 -DE/DX = 0.0 ! ! D7 D(23,3,15,13) -70.9 -DE/DX = 0.0 ! ! D8 D(23,3,15,14) 179.3691 -DE/DX = 0.0 ! ! D9 D(23,3,15,32) 56.3708 -DE/DX = 0.0 ! ! D10 D(13,4,12,7) -134.8054 -DE/DX = 0.0 ! ! D11 D(13,4,12,14) -12.4402 -DE/DX = 0.0 ! ! D12 D(13,4,12,29) 106.1047 -DE/DX = 0.0 ! ! D13 D(12,4,13,11) 109.7482 -DE/DX = -0.0001 ! ! D14 D(12,4,13,15) -13.2568 -DE/DX = 0.0 ! ! D15 D(12,4,13,30) -131.7809 -DE/DX = 0.0 ! ! D16 D(24,6,16,8) -49.6747 -DE/DX = 0.0001 ! ! D17 D(24,6,16,9) 133.0506 -DE/DX = 0.0 ! ! D18 D(25,6,16,8) -173.8757 -DE/DX = -0.0001 ! ! D19 D(25,6,16,9) 8.8496 -DE/DX = -0.0001 ! ! D20 D(17,7,12,4) 27.198 -DE/DX = -0.0001 ! ! D21 D(17,7,12,14) -90.2561 -DE/DX = -0.0001 ! ! D22 D(17,7,12,29) 148.0457 -DE/DX = 0.0 ! ! D23 D(20,7,12,4) -170.6121 -DE/DX = 0.0 ! ! D24 D(20,7,12,14) 71.9338 -DE/DX = 0.0 ! ! D25 D(20,7,12,29) -49.7643 -DE/DX = 0.0 ! ! D26 D(12,7,17,8) -15.832 -DE/DX = 0.0 ! ! D27 D(12,7,17,19) 165.1532 -DE/DX = 0.0 ! ! D28 D(20,7,17,8) 179.1082 -DE/DX = 0.0 ! ! D29 D(20,7,17,19) 0.0934 -DE/DX = 0.0 ! ! D30 D(12,7,20,10) -165.8956 -DE/DX = 0.0 ! ! D31 D(12,7,20,33) 15.6824 -DE/DX = 0.0 ! ! D32 D(17,7,20,10) -0.2436 -DE/DX = 0.0 ! ! D33 D(17,7,20,33) -178.6656 -DE/DX = 0.0 ! ! D34 D(17,8,16,6) -177.0741 -DE/DX = 0.0 ! ! D35 D(17,8,16,9) 0.0333 -DE/DX = 0.0 ! ! D36 D(26,8,16,6) -0.6003 -DE/DX = 0.0 ! ! D37 D(26,8,16,9) 176.5071 -DE/DX = 0.0 ! ! D38 D(16,8,17,7) 179.6741 -DE/DX = 0.0 ! ! D39 D(16,8,17,19) -1.4471 -DE/DX = 0.0 ! ! D40 D(26,8,17,7) 3.2219 -DE/DX = 0.0 ! ! D41 D(26,8,17,19) -177.8993 -DE/DX = 0.0 ! ! D42 D(18,9,16,6) 176.8656 -DE/DX = 0.0001 ! ! D43 D(18,9,16,8) -0.0483 -DE/DX = 0.0 ! ! D44 D(16,9,18,5) -178.8416 -DE/DX = 0.0 ! ! D45 D(16,9,18,19) 1.2742 -DE/DX = 0.0 ! ! D46 D(20,10,19,17) -0.2144 -DE/DX = 0.0 ! ! D47 D(20,10,19,18) 177.7238 -DE/DX = 0.0 ! ! D48 D(19,10,20,7) 0.2836 -DE/DX = 0.0 ! ! D49 D(19,10,20,33) 178.6015 -DE/DX = 0.0 ! ! D50 D(1,11,13,4) 50.7829 -DE/DX = 0.0 ! ! D51 D(1,11,13,15) 168.9472 -DE/DX = 0.0 ! ! D52 D(1,11,13,30) -66.1478 -DE/DX = 0.0 ! ! D53 D(27,11,13,4) 171.463 -DE/DX = 0.0 ! ! D54 D(27,11,13,15) -70.3727 -DE/DX = 0.0 ! ! D55 D(27,11,13,30) 54.5322 -DE/DX = 0.0 ! ! D56 D(28,11,13,4) -70.3387 -DE/DX = 0.0 ! ! D57 D(28,11,13,15) 47.8255 -DE/DX = 0.0 ! ! D58 D(28,11,13,30) 172.7305 -DE/DX = 0.0 ! ! D59 D(4,12,14,2) 154.5782 -DE/DX = 0.0 ! ! D60 D(4,12,14,15) 32.8642 -DE/DX = 0.0 ! ! D61 D(4,12,14,31) -80.8085 -DE/DX = 0.0 ! ! D62 D(7,12,14,2) -86.164 -DE/DX = 0.0 ! ! D63 D(7,12,14,15) 152.122 -DE/DX = 0.0001 ! ! D64 D(7,12,14,31) 38.4494 -DE/DX = 0.0 ! ! D65 D(29,12,14,2) 34.9037 -DE/DX = 0.0 ! ! D66 D(29,12,14,15) -86.8103 -DE/DX = 0.0 ! ! D67 D(29,12,14,31) 159.517 -DE/DX = 0.0 ! ! D68 D(4,13,15,3) -80.827 -DE/DX = 0.0 ! ! D69 D(4,13,15,14) 33.1222 -DE/DX = 0.0 ! ! D70 D(4,13,15,32) 152.327 -DE/DX = 0.0 ! ! D71 D(11,13,15,3) 158.1082 -DE/DX = -0.0001 ! ! D72 D(11,13,15,14) -87.9426 -DE/DX = -0.0001 ! ! D73 D(11,13,15,32) 31.2622 -DE/DX = 0.0 ! ! D74 D(30,13,15,3) 34.4405 -DE/DX = 0.0 ! ! D75 D(30,13,15,14) 148.3897 -DE/DX = 0.0 ! ! D76 D(30,13,15,32) -92.4055 -DE/DX = 0.0 ! ! D77 D(2,14,15,3) -44.5594 -DE/DX = 0.0 ! ! D78 D(2,14,15,13) -161.8932 -DE/DX = 0.0 ! ! D79 D(2,14,15,32) 78.3901 -DE/DX = 0.0 ! ! D80 D(12,14,15,3) 78.2221 -DE/DX = 0.0 ! ! D81 D(12,14,15,13) -39.1117 -DE/DX = 0.0 ! ! D82 D(12,14,15,32) -158.8284 -DE/DX = 0.0 ! ! D83 D(31,14,15,3) -168.1985 -DE/DX = 0.0 ! ! D84 D(31,14,15,13) 74.4677 -DE/DX = 0.0 ! ! D85 D(31,14,15,32) -45.249 -DE/DX = 0.0 ! ! D86 D(7,17,19,10) 0.0701 -DE/DX = 0.0 ! ! D87 D(7,17,19,18) -178.1317 -DE/DX = 0.0 ! ! D88 D(8,17,19,10) -179.0223 -DE/DX = 0.0 ! ! D89 D(8,17,19,18) 2.7759 -DE/DX = 0.0 ! ! D90 D(5,18,19,10) -0.1915 -DE/DX = -0.0001 ! ! D91 D(5,18,19,17) 177.5737 -DE/DX = 0.0 ! ! D92 D(9,18,19,10) 179.6871 -DE/DX = 0.0 ! ! D93 D(9,18,19,17) -2.5477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.617689 0.000000 3 O 4.841929 2.698756 0.000000 4 O 2.740270 3.599534 3.018619 0.000000 5 O 6.851842 7.166335 8.781701 6.430102 0.000000 6 N 3.326895 7.285466 7.492550 4.711358 4.643784 7 N 4.335845 3.247733 4.334186 2.338760 4.606844 8 N 2.910944 5.160452 5.615589 2.799297 4.075357 9 N 4.883905 6.857299 7.840176 5.145319 2.302370 10 N 6.144017 4.550224 6.364743 4.573543 3.072728 11 C 1.426234 4.519863 3.782313 2.446445 7.099157 12 C 3.924416 2.482780 2.898683 1.417301 6.005315 13 C 2.395772 3.647721 2.452103 1.445587 7.387149 14 C 4.216224 1.404181 2.378914 2.364653 6.591504 15 C 3.783139 2.450347 1.414227 2.377828 7.806114 16 C 3.628581 6.360565 6.950923 4.155377 3.475270 17 C 3.939506 4.358836 5.338920 2.836850 3.600152 18 C 5.661486 6.338209 7.727928 5.262992 1.218669 19 C 5.201144 5.012044 6.457772 4.174291 2.387627 20 C 5.691595 3.455234 5.170685 3.679587 4.281028 21 H 0.972040 6.186698 5.654280 3.564735 6.678301 22 H 6.022831 0.970046 3.655167 4.087771 6.588477 23 H 4.970211 3.616273 0.969622 3.536239 9.572502 24 H 3.046064 7.487733 7.364204 4.515997 5.371145 25 H 4.288389 8.171329 8.493876 5.704406 4.602608 26 H 1.970687 5.085393 5.059223 2.201695 5.092723 27 H 2.090442 5.050395 4.004611 3.381418 8.085210 28 H 2.084632 4.173580 4.119026 2.795859 6.406267 29 H 4.796135 2.597187 2.803082 2.080372 6.660470 30 H 2.687789 4.443121 2.581602 2.048497 8.289033 31 H 3.968976 2.073823 3.313015 2.769014 5.994636 32 H 4.069506 2.895258 2.088346 3.315753 8.301832 33 H 6.430329 3.165208 5.034948 4.138194 5.203754 6 7 8 9 10 6 N 0.000000 7 N 4.798089 0.000000 8 N 2.324759 2.479836 0.000000 9 N 2.342223 4.090578 2.380341 0.000000 10 N 5.473931 2.257566 3.568236 3.771981 0.000000 11 C 4.325683 4.054372 3.364782 5.428331 5.963470 12 C 5.393109 1.458326 3.163484 5.220389 3.635662 13 C 5.190588 3.480862 3.654391 5.965624 5.656466 14 C 6.020153 2.515929 3.974313 5.886813 4.289478 15 C 6.353269 3.676970 4.588813 6.747673 5.695702 16 C 1.401628 3.653837 1.379565 1.293265 4.082591 17 C 3.568783 1.372673 1.369578 2.731988 2.259632 18 C 3.667745 3.610396 2.857823 1.423880 2.594036 19 C 4.115673 2.220036 2.417466 2.425418 1.384534 20 C 5.748994 1.397877 3.540813 4.499276 1.305993 21 H 2.840758 4.822034 3.034231 4.606294 6.383782 22 H 7.271406 3.157033 5.146225 6.551822 3.978150 23 H 7.891532 5.164462 6.188741 8.475843 7.261805 24 H 1.016960 4.965503 2.549330 3.100589 5.912006 25 H 1.015609 5.607296 3.187152 2.407031 5.977966 26 H 2.511766 2.797666 1.019744 3.289840 4.360244 27 H 5.119010 5.085422 4.427769 6.386938 6.986758 28 H 4.138261 3.742120 3.096743 4.900116 5.381817 29 H 6.311702 2.080705 4.064764 6.059466 4.013001 30 H 5.739399 4.328510 4.402602 6.756647 6.561589 31 H 5.449287 2.609887 3.581733 5.260206 4.078076 32 H 6.727475 4.511334 5.186895 7.216305 6.374123 33 H 6.788905 2.160607 4.533344 5.578621 2.132311 11 12 13 14 15 11 C 0.000000 12 C 3.355730 0.000000 13 C 1.531332 2.354543 0.000000 14 C 3.169143 1.547776 2.370120 0.000000 15 C 2.570597 2.383111 1.542433 1.535051 0.000000 16 C 4.304752 4.512361 4.891664 5.217433 5.850519 17 C 3.994748 2.548445 3.902766 3.430286 4.440706 18 C 5.938229 4.956368 6.218100 5.611456 6.734278 19 C 5.252542 3.633309 5.226589 4.366521 5.586596 20 C 5.342851 2.537262 4.760351 3.261768 4.658720 21 H 1.963170 4.614508 3.234173 4.798687 4.484751 22 H 4.995646 2.836755 4.305124 1.936477 3.256863 23 H 3.941751 3.713955 2.705090 3.231953 1.951956 24 H 4.266491 5.399949 5.014747 6.170405 6.334452 25 H 5.291791 6.323601 6.201790 6.945647 7.338648 26 H 2.565031 2.992229 2.881174 3.768591 4.045413 27 H 1.100511 4.261458 2.155153 3.820359 2.890542 28 H 1.099358 3.303102 2.174276 2.880164 2.739526 29 H 4.254078 1.096066 3.005446 2.173227 2.837462 30 H 2.155245 3.133571 1.095661 3.301660 2.193981 31 H 2.922511 2.159692 2.689793 1.099471 2.150179 32 H 2.681833 3.358666 2.210866 2.195508 1.099772 33 H 5.937167 2.819103 5.144430 3.385843 4.781222 16 17 18 19 20 16 C 0.000000 17 C 2.324257 0.000000 18 C 2.377574 2.463982 0.000000 19 C 2.716761 1.380546 1.469215 0.000000 20 C 4.446606 2.190986 3.584027 2.138116 0.000000 21 H 3.396634 4.195750 5.541008 5.315515 6.105586 22 H 6.231627 4.185919 5.878720 4.584176 3.027061 23 H 7.498890 6.076727 8.481499 7.264859 6.086465 24 H 2.034656 3.869677 4.344149 4.607490 6.037867 25 H 1.984156 4.302768 3.829929 4.593734 6.427120 26 H 2.105260 2.101614 3.876058 3.346539 4.076510 27 H 5.266116 5.075624 6.947730 6.303458 6.336924 28 H 3.934947 3.577181 5.309852 4.677548 4.888966 29 H 5.406508 3.344184 5.677964 4.278259 2.767906 30 H 5.605988 4.765214 7.097159 6.124413 5.620409 31 H 4.658627 3.132452 5.041170 3.967276 3.329535 32 H 6.331440 5.134301 7.262375 6.219300 5.430511 33 H 5.510856 3.220150 4.613701 3.195538 1.082622 21 22 23 24 25 21 H 0.000000 22 H 6.492574 0.000000 23 H 5.797346 4.576443 0.000000 24 H 2.713923 7.584740 7.685102 0.000000 25 H 3.711714 8.088093 8.902927 1.672333 0.000000 26 H 2.292101 5.257784 5.513545 2.435701 3.503514 27 H 2.433542 5.602334 3.936518 5.039301 6.034685 28 H 2.250903 4.469147 4.457608 4.337936 5.047047 29 H 5.565757 3.034774 3.638906 6.233514 7.231122 30 H 3.609515 5.197960 2.483221 5.386506 6.748860 31 H 4.348285 2.201741 4.057333 5.752933 6.320681 32 H 4.621367 3.628076 2.319740 6.784058 7.682703 33 H 6.928754 2.718807 5.985468 7.030939 7.493851 26 27 28 29 30 26 H 0.000000 27 H 3.618462 0.000000 28 H 2.586591 1.778041 0.000000 29 H 3.896797 5.079056 4.326835 0.000000 30 H 3.514964 2.439023 3.069020 3.521294 0.000000 31 H 3.496407 3.593659 2.274990 3.043780 3.755588 32 H 4.640821 2.635487 2.720139 3.889293 2.783224 33 H 4.955959 6.863642 5.536321 2.680440 5.940112 31 32 33 31 H 0.000000 32 H 2.422334 0.000000 33 H 3.692751 5.571174 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.847580 2.985910 -0.021893 2 8 0 -2.664464 -2.244472 0.927036 3 8 0 -4.254198 -0.443429 -0.302708 4 8 0 -1.495163 0.528712 -1.047511 5 8 0 4.435942 -1.332578 0.596812 6 7 0 2.475803 2.835414 0.004844 7 7 0 -0.003305 -1.223296 -0.629627 8 7 0 1.189255 0.934870 -0.365602 9 7 0 3.476569 0.733403 0.261799 10 7 0 1.737782 -2.585646 -0.172222 11 6 0 -1.734376 2.174965 0.746290 12 6 0 -1.409089 -0.840162 -0.690415 13 6 0 -2.450940 1.215526 -0.208167 14 6 0 -2.145027 -0.966416 0.665338 15 6 0 -3.236762 0.102063 0.514177 16 6 0 2.432881 1.435147 -0.039541 17 6 0 1.084402 -0.430676 -0.359665 18 6 0 3.447027 -0.689891 0.289966 19 6 0 2.147048 -1.266241 -0.079447 20 6 0 0.472814 -2.530391 -0.492253 21 1 0 -0.238816 3.436725 0.587232 22 1 0 -1.951634 -2.784887 1.302289 23 1 0 -4.957594 0.216827 -0.399988 24 1 0 2.077748 3.281141 -0.818010 25 1 0 3.434734 3.137414 0.148752 26 1 0 0.391675 1.544995 -0.543062 27 1 0 -2.486445 2.791710 1.261209 28 1 0 -1.179578 1.612141 1.510499 29 1 0 -1.905723 -1.473742 -1.434250 30 1 0 -3.098564 1.792295 -0.877789 31 1 0 -1.456291 -0.645392 1.459959 32 1 0 -3.627993 0.427249 1.489211 33 1 0 -0.178398 -3.376380 -0.671965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687315 0.2730889 0.1973111 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19715 -19.19654 -19.18235 -19.18152 -19.08142 Alpha occ. eigenvalues -- -14.40980 -14.39129 -14.36321 -14.32277 -14.30324 Alpha occ. eigenvalues -- -10.30862 -10.30461 -10.28069 -10.28012 -10.27859 Alpha occ. eigenvalues -- -10.27773 -10.27051 -10.26009 -10.25001 -10.19894 Alpha occ. eigenvalues -- -1.10133 -1.06725 -1.06060 -1.05040 -1.03800 Alpha occ. eigenvalues -- -1.00605 -0.98890 -0.91748 -0.89691 -0.86697 Alpha occ. eigenvalues -- -0.81829 -0.78939 -0.75683 -0.71237 -0.65772 Alpha occ. eigenvalues -- -0.64498 -0.64178 -0.62562 -0.61799 -0.59075 Alpha occ. eigenvalues -- -0.57353 -0.55906 -0.55297 -0.54232 -0.52798 Alpha occ. eigenvalues -- -0.51234 -0.50054 -0.49765 -0.48563 -0.47850 Alpha occ. eigenvalues -- -0.47081 -0.46145 -0.45327 -0.44738 -0.43636 Alpha occ. eigenvalues -- -0.42057 -0.40951 -0.39749 -0.39023 -0.38090 Alpha occ. eigenvalues -- -0.37545 -0.36401 -0.35931 -0.32642 -0.32189 Alpha occ. eigenvalues -- -0.31786 -0.30677 -0.30082 -0.27510 -0.26799 Alpha occ. eigenvalues -- -0.26207 -0.25048 -0.21633 -0.20921 Alpha virt. eigenvalues -- -0.00600 0.01310 0.02295 0.03158 0.03644 Alpha virt. eigenvalues -- 0.05503 0.06349 0.08064 0.08759 0.09330 Alpha virt. eigenvalues -- 0.10692 0.11947 0.12514 0.12848 0.13455 Alpha virt. eigenvalues -- 0.13985 0.15083 0.17314 0.17965 0.18296 Alpha virt. eigenvalues -- 0.19624 0.19828 0.20915 0.21707 0.22822 Alpha virt. eigenvalues -- 0.23210 0.25002 0.25895 0.26558 0.27950 Alpha virt. eigenvalues -- 0.28561 0.30475 0.32685 0.34466 0.36194 Alpha virt. eigenvalues -- 0.38658 0.42066 0.45396 0.46837 0.48962 Alpha virt. eigenvalues -- 0.49373 0.50880 0.51191 0.52443 0.53097 Alpha virt. eigenvalues -- 0.53446 0.55159 0.56650 0.57331 0.57714 Alpha virt. eigenvalues -- 0.58518 0.58853 0.60462 0.60647 0.61844 Alpha virt. eigenvalues -- 0.62751 0.63239 0.64480 0.65168 0.65912 Alpha virt. eigenvalues -- 0.67099 0.67812 0.70635 0.70932 0.72373 Alpha virt. eigenvalues -- 0.73211 0.73824 0.75054 0.76268 0.76768 Alpha virt. eigenvalues -- 0.77991 0.78681 0.79168 0.80920 0.81311 Alpha virt. eigenvalues -- 0.82349 0.83401 0.84328 0.84710 0.85207 Alpha virt. eigenvalues -- 0.85551 0.86541 0.87372 0.88168 0.88589 Alpha virt. eigenvalues -- 0.89680 0.90758 0.92050 0.92661 0.93803 Alpha virt. eigenvalues -- 0.94220 0.95378 0.96526 0.96968 0.98650 Alpha virt. eigenvalues -- 0.98903 0.99934 1.00781 1.02357 1.03372 Alpha virt. eigenvalues -- 1.04694 1.05827 1.06833 1.08714 1.09097 Alpha virt. eigenvalues -- 1.11731 1.13935 1.15861 1.17622 1.19382 Alpha virt. eigenvalues -- 1.21595 1.23970 1.24909 1.27732 1.28440 Alpha virt. eigenvalues -- 1.30491 1.32104 1.32490 1.33222 1.35860 Alpha virt. eigenvalues -- 1.38130 1.38446 1.39626 1.40029 1.42480 Alpha virt. eigenvalues -- 1.42839 1.46294 1.46973 1.48644 1.49502 Alpha virt. eigenvalues -- 1.50660 1.51836 1.53153 1.53474 1.57710 Alpha virt. eigenvalues -- 1.58638 1.59721 1.61250 1.63087 1.64716 Alpha virt. eigenvalues -- 1.66404 1.68532 1.70654 1.71433 1.73020 Alpha virt. eigenvalues -- 1.73930 1.74759 1.76481 1.78152 1.78657 Alpha virt. eigenvalues -- 1.79148 1.79929 1.81810 1.82939 1.84029 Alpha virt. eigenvalues -- 1.86901 1.87820 1.88623 1.89051 1.90199 Alpha virt. eigenvalues -- 1.91647 1.93617 1.94284 1.95569 1.98731 Alpha virt. eigenvalues -- 1.99736 2.00311 2.01718 2.02435 2.03265 Alpha virt. eigenvalues -- 2.05761 2.07652 2.08197 2.09571 2.10445 Alpha virt. eigenvalues -- 2.11591 2.12734 2.14935 2.16309 2.18549 Alpha virt. eigenvalues -- 2.19565 2.21752 2.23454 2.25031 2.26659 Alpha virt. eigenvalues -- 2.27579 2.29205 2.30813 2.32384 2.33056 Alpha virt. eigenvalues -- 2.35029 2.36291 2.37835 2.39431 2.39823 Alpha virt. eigenvalues -- 2.41790 2.43373 2.44678 2.46585 2.48741 Alpha virt. eigenvalues -- 2.50199 2.53284 2.54008 2.54572 2.56559 Alpha virt. eigenvalues -- 2.57315 2.58382 2.61155 2.63532 2.66231 Alpha virt. eigenvalues -- 2.68056 2.70235 2.72051 2.72832 2.73676 Alpha virt. eigenvalues -- 2.74950 2.77341 2.78339 2.81611 2.82612 Alpha virt. eigenvalues -- 2.86602 2.90416 2.93493 2.95144 2.96070 Alpha virt. eigenvalues -- 2.97261 3.03074 3.04219 3.08729 3.18518 Alpha virt. eigenvalues -- 3.31912 3.48457 3.72463 3.80496 3.83952 Alpha virt. eigenvalues -- 3.91198 3.99918 4.06496 4.09436 4.14698 Alpha virt. eigenvalues -- 4.19952 4.22546 4.27897 4.32502 4.34438 Alpha virt. eigenvalues -- 4.35856 4.41952 4.52135 4.61829 4.64987 Alpha virt. eigenvalues -- 4.67545 4.83430 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.622302 2 O -0.611014 3 O -0.609747 4 O -0.524120 5 O -0.489557 6 N -0.785385 7 N -0.519907 8 N -0.767084 9 N -0.540438 10 N -0.471182 11 C -0.072723 12 C 0.275844 13 C 0.128324 14 C 0.100808 15 C 0.072861 16 C 0.640844 17 C 0.570685 18 C 0.528572 19 C 0.122360 20 C 0.168400 21 H 0.417809 22 H 0.410401 23 H 0.402354 24 H 0.328382 25 H 0.348919 26 H 0.405888 27 H 0.148991 28 H 0.146590 29 H 0.183097 30 H 0.157556 31 H 0.145555 32 H 0.144355 33 H 0.164864 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.204493 2 O -0.200613 3 O -0.207393 4 O -0.524120 5 O -0.489557 6 N -0.108084 7 N -0.519907 8 N -0.361196 9 N -0.540438 10 N -0.471182 11 C 0.222858 12 C 0.458940 13 C 0.285880 14 C 0.246363 15 C 0.217217 16 C 0.640844 17 C 0.570685 18 C 0.528572 19 C 0.122360 20 C 0.333263 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5295.0137 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7668 Y= 6.8397 Z= 0.4972 Tot= 11.9339 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H13N5O5\MILO\24-Oct-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\guanosine_3677\\0,1\O,-2.053425674 2,1.6144546288,1.6767557692\O,2.1590801709,2.070660939,-2.0117533618\O ,1.9136650994,3.8372079035,0.0136765489\O,0.6272834849,1.3621848807,1. 1676031829\O,-0.7327276304,-4.441229881,-1.2442335306\N,-3.048370302,- 1.5582077001,1.5648074454\N,1.2913109708,-0.4487425307,-0.1550494716\N ,-0.9363190396,-0.9336544393,0.820712342\N,-1.8628250161,-3.0314095783 ,0.182719447\N,1.5461860767,-2.3807316794,-1.2948129699\C,-1.525099124 4,2.3711241988,0.5893429548\C,1.487133821,0.9717218022,0.1107498127\C, -0.0351806974,2.6077473468,0.8522687967\C,1.1203863742,1.8824393734,-1 .0857874422\C,0.7213382799,3.1777062076,-0.3650747465\C,-1.9111501488, -1.9098137724,0.8247644017\C,0.1677854564,-1.2079864054,0.0581899148\C ,-0.7499021962,-3.388533973,-0.6304831815\C,0.3259976184,-2.388069504, -0.6405800243\C,2.0885927967,-1.2310094021,-0.9955607823\H,-2.92753204 45,1.2762343369,1.4190622086\H,2.1514500478,1.319207144,-2.6251447492\ H,1.6786179642,4.6640389335,0.4623080551\H,-2.8362979904,-1.2125787627 ,2.4974242696\H,-3.6780110224,-2.3537520084,1.6108918033\H,-1.05889372 3,-0.0465170518,1.3084015063\H,-2.0301675424,3.3452154918,0.5046329675 \H,-1.6663578847,1.8346206451,-0.359760224\H,2.5381812404,1.1290950595 ,0.3788776971\H,0.0763408288,3.2531746722,1.7305959606\H,0.2247221657, 1.4674796885,-1.5699675011\H,0.0851982383,3.8164516334,-0.9950186735\H ,3.0624542102,-0.8816312866,-1.314307962\\Version=IA64L-G03RevC.02\Sta te=1-A\HF=-1038.7158291\RMSD=5.093e-09\RMSF=8.689e-05\Dipole=-0.944997 2,4.4002327,1.3376987\PG=C01 [X(C10H13N5O5)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 41 minutes 19.4 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 23:01:27 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-18349.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21999. 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 24-Oct-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 ------------------------------------------------- -------------- guanosine_3677 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-2.0534256742,1.6144546288,1.6767557692 O,0,2.1590801709,2.070660939,-2.0117533618 O,0,1.9136650994,3.8372079035,0.0136765489 O,0,0.6272834849,1.3621848807,1.1676031829 O,0,-0.7327276304,-4.441229881,-1.2442335306 N,0,-3.048370302,-1.5582077001,1.5648074454 N,0,1.2913109708,-0.4487425307,-0.1550494716 N,0,-0.9363190396,-0.9336544393,0.820712342 N,0,-1.8628250161,-3.0314095783,0.182719447 N,0,1.5461860767,-2.3807316794,-1.2948129699 C,0,-1.5250991244,2.3711241988,0.5893429548 C,0,1.487133821,0.9717218022,0.1107498127 C,0,-0.0351806974,2.6077473468,0.8522687967 C,0,1.1203863742,1.8824393734,-1.0857874422 C,0,0.7213382799,3.1777062076,-0.3650747465 C,0,-1.9111501488,-1.9098137724,0.8247644017 C,0,0.1677854564,-1.2079864054,0.0581899148 C,0,-0.7499021962,-3.388533973,-0.6304831815 C,0,0.3259976184,-2.388069504,-0.6405800243 C,0,2.0885927967,-1.2310094021,-0.9955607823 H,0,-2.9275320445,1.2762343369,1.4190622086 H,0,2.1514500478,1.319207144,-2.6251447492 H,0,1.6786179642,4.6640389335,0.4623080551 H,0,-2.8362979904,-1.2125787627,2.4974242696 H,0,-3.6780110224,-2.3537520084,1.6108918033 H,0,-1.058893723,-0.0465170518,1.3084015063 H,0,-2.0301675424,3.3452154918,0.5046329675 H,0,-1.6663578847,1.8346206451,-0.359760224 H,0,2.5381812404,1.1290950595,0.3788776971 H,0,0.0763408288,3.2531746722,1.7305959606 H,0,0.2247221657,1.4674796885,-1.5699675011 H,0,0.0851982383,3.8164516334,-0.9950186735 H,0,3.0624542102,-0.8816312866,-1.314307962 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.617689 0.000000 3 O 4.841929 2.698756 0.000000 4 O 2.740270 3.599534 3.018619 0.000000 5 O 6.851842 7.166335 8.781701 6.430102 0.000000 6 N 3.326895 7.285466 7.492550 4.711358 4.643784 7 N 4.335845 3.247733 4.334186 2.338760 4.606844 8 N 2.910944 5.160452 5.615589 2.799297 4.075357 9 N 4.883905 6.857299 7.840176 5.145319 2.302370 10 N 6.144017 4.550224 6.364743 4.573543 3.072728 11 C 1.426234 4.519863 3.782313 2.446445 7.099157 12 C 3.924416 2.482780 2.898683 1.417301 6.005315 13 C 2.395772 3.647721 2.452103 1.445587 7.387149 14 C 4.216224 1.404181 2.378914 2.364653 6.591504 15 C 3.783139 2.450347 1.414227 2.377828 7.806114 16 C 3.628581 6.360565 6.950923 4.155377 3.475270 17 C 3.939506 4.358836 5.338920 2.836850 3.600152 18 C 5.661486 6.338209 7.727928 5.262992 1.218669 19 C 5.201144 5.012044 6.457772 4.174291 2.387627 20 C 5.691595 3.455234 5.170685 3.679587 4.281028 21 H 0.972040 6.186698 5.654280 3.564735 6.678301 22 H 6.022831 0.970046 3.655167 4.087771 6.588477 23 H 4.970211 3.616273 0.969622 3.536239 9.572502 24 H 3.046064 7.487733 7.364204 4.515997 5.371145 25 H 4.288389 8.171329 8.493876 5.704406 4.602608 26 H 1.970687 5.085393 5.059223 2.201695 5.092723 27 H 2.090442 5.050395 4.004611 3.381418 8.085210 28 H 2.084632 4.173580 4.119026 2.795859 6.406267 29 H 4.796135 2.597187 2.803082 2.080372 6.660470 30 H 2.687789 4.443121 2.581602 2.048497 8.289033 31 H 3.968976 2.073823 3.313015 2.769014 5.994636 32 H 4.069506 2.895258 2.088346 3.315753 8.301832 33 H 6.430329 3.165208 5.034948 4.138194 5.203754 6 7 8 9 10 6 N 0.000000 7 N 4.798089 0.000000 8 N 2.324759 2.479836 0.000000 9 N 2.342223 4.090578 2.380341 0.000000 10 N 5.473931 2.257566 3.568236 3.771981 0.000000 11 C 4.325683 4.054372 3.364782 5.428331 5.963470 12 C 5.393109 1.458326 3.163484 5.220389 3.635662 13 C 5.190588 3.480862 3.654391 5.965624 5.656466 14 C 6.020153 2.515929 3.974313 5.886813 4.289478 15 C 6.353269 3.676970 4.588813 6.747673 5.695702 16 C 1.401628 3.653837 1.379565 1.293265 4.082591 17 C 3.568783 1.372673 1.369578 2.731988 2.259632 18 C 3.667745 3.610396 2.857823 1.423880 2.594036 19 C 4.115673 2.220036 2.417466 2.425418 1.384534 20 C 5.748994 1.397877 3.540813 4.499276 1.305993 21 H 2.840758 4.822034 3.034231 4.606294 6.383782 22 H 7.271406 3.157033 5.146225 6.551822 3.978150 23 H 7.891532 5.164462 6.188741 8.475843 7.261805 24 H 1.016960 4.965503 2.549330 3.100589 5.912006 25 H 1.015609 5.607296 3.187152 2.407031 5.977966 26 H 2.511766 2.797666 1.019744 3.289840 4.360244 27 H 5.119010 5.085422 4.427769 6.386938 6.986758 28 H 4.138261 3.742120 3.096743 4.900116 5.381817 29 H 6.311702 2.080705 4.064764 6.059466 4.013001 30 H 5.739399 4.328510 4.402602 6.756647 6.561589 31 H 5.449287 2.609887 3.581733 5.260206 4.078076 32 H 6.727475 4.511334 5.186895 7.216305 6.374123 33 H 6.788905 2.160607 4.533344 5.578621 2.132311 11 12 13 14 15 11 C 0.000000 12 C 3.355730 0.000000 13 C 1.531332 2.354543 0.000000 14 C 3.169143 1.547776 2.370120 0.000000 15 C 2.570597 2.383111 1.542433 1.535051 0.000000 16 C 4.304752 4.512361 4.891664 5.217433 5.850519 17 C 3.994748 2.548445 3.902766 3.430286 4.440706 18 C 5.938229 4.956368 6.218100 5.611456 6.734278 19 C 5.252542 3.633309 5.226589 4.366521 5.586596 20 C 5.342851 2.537262 4.760351 3.261768 4.658720 21 H 1.963170 4.614508 3.234173 4.798687 4.484751 22 H 4.995646 2.836755 4.305124 1.936477 3.256863 23 H 3.941751 3.713955 2.705090 3.231953 1.951956 24 H 4.266491 5.399949 5.014747 6.170405 6.334452 25 H 5.291791 6.323601 6.201790 6.945647 7.338648 26 H 2.565031 2.992229 2.881174 3.768591 4.045413 27 H 1.100511 4.261458 2.155153 3.820359 2.890542 28 H 1.099358 3.303102 2.174276 2.880164 2.739526 29 H 4.254078 1.096066 3.005446 2.173227 2.837462 30 H 2.155245 3.133571 1.095661 3.301660 2.193981 31 H 2.922511 2.159692 2.689793 1.099471 2.150179 32 H 2.681833 3.358666 2.210866 2.195508 1.099772 33 H 5.937167 2.819103 5.144430 3.385843 4.781222 16 17 18 19 20 16 C 0.000000 17 C 2.324257 0.000000 18 C 2.377574 2.463982 0.000000 19 C 2.716761 1.380546 1.469215 0.000000 20 C 4.446606 2.190986 3.584027 2.138116 0.000000 21 H 3.396634 4.195750 5.541008 5.315515 6.105586 22 H 6.231627 4.185919 5.878720 4.584176 3.027061 23 H 7.498890 6.076727 8.481499 7.264859 6.086465 24 H 2.034656 3.869677 4.344149 4.607490 6.037867 25 H 1.984156 4.302768 3.829929 4.593734 6.427120 26 H 2.105260 2.101614 3.876058 3.346539 4.076510 27 H 5.266116 5.075624 6.947730 6.303458 6.336924 28 H 3.934947 3.577181 5.309852 4.677548 4.888966 29 H 5.406508 3.344184 5.677964 4.278259 2.767906 30 H 5.605988 4.765214 7.097159 6.124413 5.620409 31 H 4.658627 3.132452 5.041170 3.967276 3.329535 32 H 6.331440 5.134301 7.262375 6.219300 5.430511 33 H 5.510856 3.220150 4.613701 3.195538 1.082622 21 22 23 24 25 21 H 0.000000 22 H 6.492574 0.000000 23 H 5.797346 4.576443 0.000000 24 H 2.713923 7.584740 7.685102 0.000000 25 H 3.711714 8.088093 8.902927 1.672333 0.000000 26 H 2.292101 5.257784 5.513545 2.435701 3.503514 27 H 2.433542 5.602334 3.936518 5.039301 6.034685 28 H 2.250903 4.469147 4.457608 4.337936 5.047047 29 H 5.565757 3.034774 3.638906 6.233514 7.231122 30 H 3.609515 5.197960 2.483221 5.386506 6.748860 31 H 4.348285 2.201741 4.057333 5.752933 6.320681 32 H 4.621367 3.628076 2.319740 6.784058 7.682703 33 H 6.928754 2.718807 5.985468 7.030939 7.493851 26 27 28 29 30 26 H 0.000000 27 H 3.618462 0.000000 28 H 2.586591 1.778041 0.000000 29 H 3.896797 5.079056 4.326835 0.000000 30 H 3.514964 2.439023 3.069020 3.521294 0.000000 31 H 3.496407 3.593659 2.274990 3.043780 3.755588 32 H 4.640821 2.635487 2.720139 3.889293 2.783224 33 H 4.955959 6.863642 5.536321 2.680440 5.940112 31 32 33 31 H 0.000000 32 H 2.422334 0.000000 33 H 3.692751 5.571174 0.000000 Framework group C1[X(C10H13N5O5)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.847580 2.985910 -0.021893 2 8 0 -2.664464 -2.244472 0.927036 3 8 0 -4.254198 -0.443429 -0.302708 4 8 0 -1.495163 0.528712 -1.047511 5 8 0 4.435942 -1.332578 0.596812 6 7 0 2.475803 2.835414 0.004844 7 7 0 -0.003305 -1.223296 -0.629627 8 7 0 1.189255 0.934870 -0.365602 9 7 0 3.476569 0.733403 0.261799 10 7 0 1.737782 -2.585646 -0.172222 11 6 0 -1.734376 2.174965 0.746290 12 6 0 -1.409089 -0.840162 -0.690415 13 6 0 -2.450940 1.215526 -0.208167 14 6 0 -2.145027 -0.966416 0.665338 15 6 0 -3.236762 0.102063 0.514177 16 6 0 2.432881 1.435147 -0.039541 17 6 0 1.084402 -0.430676 -0.359665 18 6 0 3.447027 -0.689891 0.289966 19 6 0 2.147048 -1.266241 -0.079447 20 6 0 0.472814 -2.530391 -0.492253 21 1 0 -0.238816 3.436725 0.587232 22 1 0 -1.951634 -2.784887 1.302289 23 1 0 -4.957594 0.216827 -0.399988 24 1 0 2.077748 3.281141 -0.818010 25 1 0 3.434734 3.137414 0.148752 26 1 0 0.391675 1.544995 -0.543062 27 1 0 -2.486445 2.791710 1.261209 28 1 0 -1.179578 1.612141 1.510499 29 1 0 -1.905723 -1.473742 -1.434250 30 1 0 -3.098564 1.792295 -0.877789 31 1 0 -1.456291 -0.645392 1.459959 32 1 0 -3.627993 0.427249 1.489211 33 1 0 -0.178398 -3.376380 -0.671965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687315 0.2730889 0.1973111 245 basis functions, 378 primitive gaussians, 245 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1697.2107384283 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) SCF Done: E(RPBE+HF-PBE) = -1031.95711853 A.U. after 13 cycles Convg = 0.3828D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 245 NOA= 74 NOB= 74 NVA= 171 NVB= 171 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= 1 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 O Isotropic = 320.1817 Anisotropy = 82.6479 XX= 312.6374 YX= 11.1644 ZX= 26.5484 XY= 30.8696 YY= 332.8360 ZY= 13.7793 XZ= 40.5332 YZ= 41.0540 ZZ= 315.0717 Eigenvalues: 279.8629 305.4019 375.2803 2 O Isotropic = 323.7071 Anisotropy = 45.4054 XX= 337.9186 YX= -28.0673 ZX= 16.3519 XY= -0.4655 YY= 318.3218 ZY= 4.1091 XZ= 28.4805 YZ= 8.9320 ZZ= 314.8809 Eigenvalues: 293.8834 323.2605 353.9773 3 O Isotropic = 301.7140 Anisotropy = 75.6505 XX= 310.3227 YX= -17.9033 ZX= 7.5274 XY= -40.7595 YY= 315.5420 ZY= -40.1137 XZ= 15.3731 YZ= -10.7078 ZZ= 279.2774 Eigenvalues: 265.8277 287.1667 352.1477 4 O Isotropic = 297.1592 Anisotropy = 69.1043 XX= 306.0971 YX= -26.6970 ZX= -69.8629 XY= -14.7376 YY= 319.8736 ZY= -30.8093 XZ= -36.3408 YZ= -37.6132 ZZ= 265.5069 Eigenvalues: 213.9043 334.3446 343.2287 5 O Isotropic = -111.5725 Anisotropy = 725.1693 XX= -316.1515 YX= 131.8383 ZX= -209.6860 XY= 140.1005 YY= -323.2616 ZY= 54.5054 XZ= -218.8345 YZ= 65.0368 ZZ= 304.6957 Eigenvalues: -503.7933 -202.7978 371.8738 6 N Isotropic = 213.6727 Anisotropy = 82.7423 XX= 189.3858 YX= 8.9452 ZX= -8.7645 XY= 26.8866 YY= 264.2699 ZY= 2.6935 XZ= 4.4040 YZ= 11.3555 ZZ= 187.3625 Eigenvalues: 182.3420 189.8420 268.8343 7 N Isotropic = 128.7878 Anisotropy = 79.3592 XX= 75.9424 YX= -15.1736 ZX= -13.1787 XY= 5.6463 YY= 133.9206 ZY= 0.3385 XZ= -32.9072 YZ= 3.3153 ZZ= 176.5003 Eigenvalues: 70.6259 134.0435 181.6939 8 N Isotropic = 175.0334 Anisotropy = 75.7025 XX= 162.8599 YX= 49.0811 ZX= -17.7705 XY= 24.2091 YY= 140.4647 ZY= 5.4224 XZ= -10.5139 YZ= 22.7726 ZZ= 221.7756 Eigenvalues: 109.8577 189.7408 225.5018 9 N Isotropic = 47.0634 Anisotropy = 264.8829 XX= -10.5814 YX= 41.4657 ZX= -68.0151 XY= 44.7501 YY= -56.7215 ZY= 24.5289 XZ= -51.0453 YZ= 3.0435 ZZ= 208.4931 Eigenvalues: -88.9951 6.5333 223.6520 10 N Isotropic = 8.8823 Anisotropy = 384.9367 XX= -104.8814 YX= -103.9918 ZX= -96.3213 XY= -95.0728 YY= -110.7176 ZY= -22.7165 XZ= -89.1287 YZ= -18.9525 ZZ= 242.2457 Eigenvalues: -221.4054 -17.4545 265.5067 11 C Isotropic = 147.4211 Anisotropy = 42.0893 XX= 147.2127 YX= 23.0673 ZX= -13.4651 XY= 17.6021 YY= 153.0782 ZY= -3.1443 XZ= -13.0662 YZ= -6.8986 ZZ= 141.9724 Eigenvalues: 125.9714 140.8112 175.4807 12 C Isotropic = 120.9546 Anisotropy = 36.1143 XX= 109.9572 YX= -0.2346 ZX= -1.2649 XY= -12.2882 YY= 137.3106 ZY= -16.4920 XZ= -10.6145 YZ= -13.0294 ZZ= 115.5959 Eigenvalues: 100.7799 117.0530 145.0308 13 C Isotropic = 127.5560 Anisotropy = 37.8241 XX= 136.1440 YX= 0.7800 ZX= -20.0854 XY= -6.2222 YY= 126.9608 ZY= 0.2816 XZ= -24.7515 YZ= 9.7802 ZZ= 119.5633 Eigenvalues: 103.6604 126.2356 152.7721 14 C Isotropic = 131.7423 Anisotropy = 28.0048 XX= 128.8877 YX= -6.9177 ZX= -16.1987 XY= 7.2785 YY= 144.2561 ZY= -7.1130 XZ= -21.7351 YZ= -9.4794 ZZ= 122.0830 Eigenvalues: 105.1968 139.6179 150.4121 15 C Isotropic = 137.1469 Anisotropy = 24.6127 XX= 145.0256 YX= 7.9087 ZX= 7.0150 XY= 11.8612 YY= 136.9534 ZY= -0.3609 XZ= 10.8973 YZ= -3.0082 ZZ= 129.4615 Eigenvalues: 122.6638 135.2215 153.5553 16 C Isotropic = 77.6823 Anisotropy = 89.4853 XX= 76.4336 YX= -6.7370 ZX= -17.9210 XY= -57.9461 YY= 26.4865 ZY= -11.1931 XZ= -23.2519 YZ= -0.9141 ZZ= 130.1269 Eigenvalues: 8.8191 86.8887 137.3392 17 C Isotropic = 86.4096 Anisotropy = 93.1754 XX= 67.2302 YX= -24.9885 ZX= -19.2520 XY= -23.0250 YY= 47.2794 ZY= -1.4673 XZ= -15.6512 YZ= -13.6315 ZZ= 144.7193 Eigenvalues: 29.0165 81.6858 148.5265 18 C Isotropic = 63.8928 Anisotropy = 84.9879 XX= 74.3958 YX= -48.3620 ZX= -14.1581 XY= -52.4271 YY= 0.6554 ZY= -14.3144 XZ= -12.6675 YZ= -12.3568 ZZ= 116.6273 Eigenvalues: -27.1645 98.2915 120.5515 19 C Isotropic = 94.6793 Anisotropy = 85.9370 XX= 71.9267 YX= -1.7343 ZX= -23.7528 XY= -6.9619 YY= 67.4494 ZY= -0.0857 XZ= -24.0150 YZ= 5.3265 ZZ= 144.6619 Eigenvalues: 62.4005 69.6669 151.9707 20 C Isotropic = 94.5308 Anisotropy = 60.5402 XX= 116.8803 YX= -24.3165 ZX= -4.9487 XY= -7.2335 YY= 32.0172 ZY= -0.4791 XZ= 1.9220 YZ= -7.1254 ZZ= 134.6948 Eigenvalues: 29.0275 119.6739 134.8909 21 H Isotropic = 31.2008 Anisotropy = 19.3355 XX= 34.0892 YX= 8.2098 ZX= 4.6412 XY= 7.6942 YY= 30.8922 ZY= 5.6151 XZ= 4.8294 YZ= 5.9307 ZZ= 28.6210 Eigenvalues: 23.3737 26.1375 44.0911 22 H Isotropic = 31.6337 Anisotropy = 18.5481 XX= 33.9955 YX= -6.4811 ZX= 3.9625 XY= -5.7851 YY= 34.5570 ZY= -7.0082 XZ= 1.0866 YZ= -9.5604 ZZ= 26.3486 Eigenvalues: 21.0957 29.8063 43.9991 23 H Isotropic = 32.1722 Anisotropy = 20.1223 XX= 40.8662 YX= -6.8134 ZX= 4.9265 XY= -7.3319 YY= 31.1613 ZY= -0.0523 XZ= 4.7020 YZ= -1.2698 ZZ= 24.4889 Eigenvalues: 22.9176 28.0118 45.5870 24 H Isotropic = 29.4410 Anisotropy = 11.2429 XX= 28.3812 YX= 0.3467 ZX= 1.8296 XY= -0.4487 YY= 31.7643 ZY= -5.9003 XZ= 3.6601 YZ= -6.8330 ZZ= 28.1777 Eigenvalues: 22.5319 28.8549 36.9363 25 H Isotropic = 29.0776 Anisotropy = 16.2590 XX= 34.9252 YX= 5.8318 ZX= 3.2737 XY= 7.6887 YY= 28.9896 ZY= 1.4723 XZ= 3.0183 YZ= 0.1846 ZZ= 23.3181 Eigenvalues: 22.2963 25.0197 39.9169 26 H Isotropic = 22.6268 Anisotropy = 18.2735 XX= 32.4001 YX= -5.0479 ZX= 0.6456 XY= -4.1247 YY= 26.0546 ZY= 0.6738 XZ= 0.7825 YZ= 0.5121 ZZ= 9.4258 Eigenvalues: 9.3694 23.7019 34.8092 27 H Isotropic = 28.1508 Anisotropy = 8.8694 XX= 28.7401 YX= -1.6532 ZX= -4.2122 XY= -0.3277 YY= 29.2566 ZY= 2.5955 XZ= -4.8737 YZ= 4.0206 ZZ= 26.4556 Eigenvalues: 22.2682 28.1204 34.0637 28 H Isotropic = 28.5828 Anisotropy = 3.5610 XX= 27.2425 YX= 2.0096 ZX= -0.4560 XY= 1.2791 YY= 28.7844 ZY= -1.7262 XZ= 0.3955 YZ= -0.9185 ZZ= 29.7213 Eigenvalues: 26.0567 28.7347 30.9568 29 H Isotropic = 25.7782 Anisotropy = 6.2634 XX= 26.6420 YX= -0.4403 ZX= 2.2964 XY= 0.5154 YY= 26.1523 ZY= 3.6464 XZ= 2.5163 YZ= 3.7639 ZZ= 24.5403 Eigenvalues: 20.9240 26.4568 29.9538 30 H Isotropic = 27.7176 Anisotropy = 9.3603 XX= 29.9796 YX= -4.2501 ZX= 3.1394 XY= -3.5036 YY= 28.5931 ZY= -1.6252 XZ= 1.7809 YZ= -0.6412 ZZ= 24.5801 Eigenvalues: 23.5852 25.6098 33.9578 31 H Isotropic = 28.6696 Anisotropy = 2.7845 XX= 28.2256 YX= 1.0019 ZX= 1.5173 XY= 2.1949 YY= 29.4117 ZY= 0.2179 XZ= -0.4852 YZ= -1.1058 ZZ= 28.3716 Eigenvalues: 26.8183 28.6647 30.5260 32 H Isotropic = 28.1506 Anisotropy = 6.8915 XX= 28.4943 YX= 0.8834 ZX= -1.1026 XY= 0.2134 YY= 25.4749 ZY= 3.6280 XZ= -3.3480 YZ= 2.5678 ZZ= 30.4826 Eigenvalues: 23.5347 28.1721 32.7449 33 H Isotropic = 25.0359 Anisotropy = 6.0847 XX= 25.4014 YX= 1.5396 ZX= -0.3786 XY= -1.0330 YY= 28.7040 ZY= 1.2165 XZ= 0.0806 YZ= 2.2675 ZZ= 21.0022 Eigenvalues: 20.6183 25.3970 29.0923 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17411 -19.16172 -19.14329 -19.14221 -19.05409 Alpha occ. eigenvalues -- -14.40902 -14.38098 -14.34334 -14.31455 -14.29085 Alpha occ. eigenvalues -- -10.30370 -10.29798 -10.27355 -10.27304 -10.26989 Alpha occ. eigenvalues -- -10.26983 -10.26929 -10.25406 -10.24446 -10.19597 Alpha occ. eigenvalues -- -1.14345 -1.09692 -1.09266 -1.08580 -1.07613 Alpha occ. eigenvalues -- -1.05063 -1.03365 -0.95112 -0.93748 -0.90633 Alpha occ. eigenvalues -- -0.84915 -0.82137 -0.78843 -0.73946 -0.68678 Alpha occ. eigenvalues -- -0.66996 -0.66603 -0.64718 -0.63970 -0.60763 Alpha occ. eigenvalues -- -0.59779 -0.57894 -0.56656 -0.55753 -0.54935 Alpha occ. eigenvalues -- -0.52812 -0.52032 -0.51213 -0.50366 -0.49425 Alpha occ. eigenvalues -- -0.48670 -0.47985 -0.47229 -0.46588 -0.45547 Alpha occ. eigenvalues -- -0.43213 -0.42476 -0.40107 -0.38908 -0.38650 Alpha occ. eigenvalues -- -0.38233 -0.37282 -0.35672 -0.33293 -0.32443 Alpha occ. eigenvalues -- -0.32053 -0.31222 -0.30034 -0.27871 -0.27196 Alpha occ. eigenvalues -- -0.26394 -0.25497 -0.22306 -0.21716 Alpha virt. eigenvalues -- 0.00709 0.02475 0.04631 0.05697 0.06418 Alpha virt. eigenvalues -- 0.08404 0.09517 0.11282 0.11608 0.12810 Alpha virt. eigenvalues -- 0.13229 0.14900 0.15541 0.16243 0.16772 Alpha virt. eigenvalues -- 0.17596 0.18310 0.19420 0.20229 0.21114 Alpha virt. eigenvalues -- 0.21719 0.22198 0.23381 0.24514 0.25561 Alpha virt. eigenvalues -- 0.26185 0.28138 0.28497 0.29345 0.31011 Alpha virt. eigenvalues -- 0.32071 0.33279 0.37803 0.40462 0.41709 Alpha virt. eigenvalues -- 0.42586 0.51091 0.56999 0.57917 0.64117 Alpha virt. eigenvalues -- 0.65182 0.68239 0.68752 0.69236 0.71607 Alpha virt. eigenvalues -- 0.72566 0.73069 0.73337 0.74417 0.75504 Alpha virt. eigenvalues -- 0.76504 0.78531 0.79732 0.80129 0.80833 Alpha virt. eigenvalues -- 0.81924 0.82356 0.83362 0.84887 0.86121 Alpha virt. eigenvalues -- 0.87178 0.89316 0.90287 0.92496 0.92751 Alpha virt. eigenvalues -- 0.95144 0.95649 0.97162 0.98953 1.01572 Alpha virt. eigenvalues -- 1.02132 1.03430 1.04148 1.05065 1.07323 Alpha virt. eigenvalues -- 1.08367 1.09173 1.11556 1.13357 1.14863 Alpha virt. eigenvalues -- 1.15370 1.19644 1.21339 1.23894 1.24627 Alpha virt. eigenvalues -- 1.25849 1.28120 1.29394 1.30175 1.35215 Alpha virt. eigenvalues -- 1.36442 1.39717 1.41885 1.42312 1.43753 Alpha virt. eigenvalues -- 1.47171 1.51403 1.52901 1.56073 1.56352 Alpha virt. eigenvalues -- 1.57547 1.60462 1.61381 1.62528 1.64062 Alpha virt. eigenvalues -- 1.64690 1.65499 1.69178 1.71692 1.72304 Alpha virt. eigenvalues -- 1.74916 1.77393 1.78286 1.82672 1.83800 Alpha virt. eigenvalues -- 1.93312 1.94017 1.95357 1.96806 2.01240 Alpha virt. eigenvalues -- 2.04206 2.05604 2.06351 2.06589 2.07889 Alpha virt. eigenvalues -- 2.09731 2.11158 2.11730 2.13156 2.14917 Alpha virt. eigenvalues -- 2.16922 2.17703 2.19701 2.20768 2.24669 Alpha virt. eigenvalues -- 2.27015 2.29959 2.34738 2.35054 2.36685 Alpha virt. eigenvalues -- 2.37341 2.42126 2.44230 2.46850 2.49699 Alpha virt. eigenvalues -- 2.52496 2.55190 2.56505 2.59824 2.62257 Alpha virt. eigenvalues -- 2.65671 2.67286 2.69741 2.71171 2.72752 Alpha virt. eigenvalues -- 2.74776 2.76285 2.77732 2.79927 2.81020 Alpha virt. eigenvalues -- 2.83654 2.86820 2.91569 2.96095 3.07526 Alpha virt. eigenvalues -- 3.21089 3.23270 3.33557 3.37999 3.59168 Alpha virt. eigenvalues -- 3.63881 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.471551 2 O -0.460533 3 O -0.455045 4 O -0.522649 5 O -0.492214 6 N -0.582502 7 N -0.834362 8 N -0.809606 9 N -0.653079 10 N -0.565995 11 C -0.032000 12 C 0.340774 13 C 0.040943 14 C 0.069039 15 C 0.029001 16 C 0.790842 17 C 0.762263 18 C 0.633928 19 C 0.068286 20 C 0.343368 21 H 0.278681 22 H 0.269345 23 H 0.263499 24 H 0.222497 25 H 0.247872 26 H 0.269491 27 H 0.157945 28 H 0.150723 29 H 0.223258 30 H 0.201355 31 H 0.172743 32 H 0.164802 33 H 0.178879 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.192870 2 O -0.191188 3 O -0.191546 4 O -0.522649 5 O -0.492214 6 N -0.112133 7 N -0.834362 8 N -0.540115 9 N -0.653079 10 N -0.565995 11 C 0.276669 12 C 0.564033 13 C 0.242298 14 C 0.241783 15 C 0.193803 16 C 0.790842 17 C 0.762263 18 C 0.633928 19 C 0.068286 20 C 0.522247 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5294.7593 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9814 Y= 7.0226 Z= 0.8389 Tot= 12.2331 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H13N5O5\MILO\24-Oct-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\guanosine_3677\\0,1 \O,0,-2.0534256742,1.6144546288,1.6767557692\O,0,2.1590801709,2.070660 939,-2.0117533618\O,0,1.9136650994,3.8372079035,0.0136765489\O,0,0.627 2834849,1.3621848807,1.1676031829\O,0,-0.7327276304,-4.441229881,-1.24 42335306\N,0,-3.048370302,-1.5582077001,1.5648074454\N,0,1.2913109708, -0.4487425307,-0.1550494716\N,0,-0.9363190396,-0.9336544393,0.82071234 2\N,0,-1.8628250161,-3.0314095783,0.182719447\N,0,1.5461860767,-2.3807 316794,-1.2948129699\C,0,-1.5250991244,2.3711241988,0.5893429548\C,0,1 .487133821,0.9717218022,0.1107498127\C,0,-0.0351806974,2.6077473468,0. 8522687967\C,0,1.1203863742,1.8824393734,-1.0857874422\C,0,0.721338279 9,3.1777062076,-0.3650747465\C,0,-1.9111501488,-1.9098137724,0.8247644 017\C,0,0.1677854564,-1.2079864054,0.0581899148\C,0,-0.7499021962,-3.3 88533973,-0.6304831815\C,0,0.3259976184,-2.388069504,-0.6405800243\C,0 ,2.0885927967,-1.2310094021,-0.9955607823\H,0,-2.9275320445,1.27623433 69,1.4190622086\H,0,2.1514500478,1.319207144,-2.6251447492\H,0,1.67861 79642,4.6640389335,0.4623080551\H,0,-2.8362979904,-1.2125787627,2.4974 242696\H,0,-3.6780110224,-2.3537520084,1.6108918033\H,0,-1.058893723,- 0.0465170518,1.3084015063\H,0,-2.0301675424,3.3452154918,0.5046329675\ H,0,-1.6663578847,1.8346206451,-0.359760224\H,0,2.5381812404,1.1290950 595,0.3788776971\H,0,0.0763408288,3.2531746722,1.7305959606\H,0,0.2247 221657,1.4674796885,-1.5699675011\H,0,0.0851982383,3.8164516334,-0.995 0186735\H,0,3.0624542102,-0.8816312866,-1.314307962\\Version=IA64L-G03 RevC.02\State=1-A\HF=-1031.9571185\RMSD=3.828e-09\Dipole=-1.0439189,4. 5245318,1.2659689\PG=C01 [X(C10H13N5O5)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 1 minutes 21.2 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 23:02:49 2006.