Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23110.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23111. 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 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------------------- alpha_D_glucose_1_phosphate_13622 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0024 -0.7147 0.6604 C 1.5538 -0.7443 0.7181 C 2.148 -0.0217 -0.5291 C 1.5289 1.3902 -0.7456 C -0.0273 1.3738 -0.6637 C -0.8001 0.8826 -1.9179 O -0.6099 -1.2574 1.7249 O 2.0142 -0.1283 1.9205 O 1.956 -0.8088 -1.7053 O 2.0456 2.2607 0.2639 O -0.4278 0.6593 0.517 O -2.1968 0.8166 -1.6422 P -2.0511 -1.4257 1.9233 O -2.3215 -2.167 3.126 O -2.6356 -2.1174 0.7987 O -2.6899 -0.1345 2.0186 H -0.2806 -1.3148 -0.2118 H 1.9044 -1.7799 0.7442 H 3.2324 0.0678 -0.4171 H 1.8517 1.8067 -1.7029 H -0.3667 2.401 -0.504 H -0.6386 1.5573 -2.7595 H -0.4861 -0.1133 -2.2274 H 2.9933 -0.1634 1.871 H 2.3338 -1.69 -1.5056 H 1.6308 3.1344 0.1058 H -2.5992 0.3952 -2.4304 H -3.5064 -2.1107 0.6727 H -3.5576 -0.0537 1.8973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 estimate D2E/DX2 ! ! R2 R(1,7) 1.3426 estimate D2E/DX2 ! ! R3 R(1,11) 1.4469 estimate D2E/DX2 ! ! R4 R(1,17) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.5591 estimate D2E/DX2 ! ! R6 R(2,8) 1.4273 estimate D2E/DX2 ! ! R7 R(2,18) 1.0936 estimate D2E/DX2 ! ! R8 R(3,4) 1.5568 estimate D2E/DX2 ! ! R9 R(3,9) 1.4282 estimate D2E/DX2 ! ! R10 R(3,19) 1.0938 estimate D2E/DX2 ! ! R11 R(4,5) 1.5584 estimate D2E/DX2 ! ! R12 R(4,10) 1.4296 estimate D2E/DX2 ! ! R13 R(4,20) 1.0927 estimate D2E/DX2 ! ! R14 R(5,6) 1.5529 estimate D2E/DX2 ! ! R15 R(5,11) 1.437 estimate D2E/DX2 ! ! R16 R(5,21) 1.0935 estimate D2E/DX2 ! ! R17 R(6,12) 1.4252 estimate D2E/DX2 ! ! R18 R(6,22) 1.0907 estimate D2E/DX2 ! ! R19 R(6,23) 1.0891 estimate D2E/DX2 ! ! R20 R(7,13) 1.4645 estimate D2E/DX2 ! ! R21 R(8,24) 0.981 estimate D2E/DX2 ! ! R22 R(9,25) 0.9793 estimate D2E/DX2 ! ! R23 R(10,26) 0.98 estimate D2E/DX2 ! ! R24 R(12,27) 0.9802 estimate D2E/DX2 ! ! R25 R(13,14) 1.4384 estimate D2E/DX2 ! ! R26 R(13,15) 1.4439 estimate D2E/DX2 ! ! R27 R(13,16) 1.4437 estimate D2E/DX2 ! ! R28 R(15,28) 0.8799 estimate D2E/DX2 ! ! R29 R(16,29) 0.8799 estimate D2E/DX2 ! ! A1 A(2,1,7) 114.7391 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.5935 estimate D2E/DX2 ! ! A3 A(2,1,17) 106.0903 estimate D2E/DX2 ! ! A4 A(7,1,11) 109.0766 estimate D2E/DX2 ! ! A5 A(7,1,17) 106.9726 estimate D2E/DX2 ! ! A6 A(11,1,17) 111.3675 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.0127 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.2039 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.8303 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.5449 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.6205 estimate D2E/DX2 ! ! A12 A(8,2,18) 106.5686 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.3353 estimate D2E/DX2 ! ! A14 A(2,3,9) 110.6181 estimate D2E/DX2 ! ! A15 A(2,3,19) 109.5025 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.3793 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.5286 estimate D2E/DX2 ! ! A18 A(9,3,19) 105.2296 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.3493 estimate D2E/DX2 ! ! A20 A(3,4,10) 108.0772 estimate D2E/DX2 ! ! A21 A(3,4,20) 110.4892 estimate D2E/DX2 ! ! A22 A(5,4,10) 109.281 estimate D2E/DX2 ! ! A23 A(5,4,20) 110.1835 estimate D2E/DX2 ! ! A24 A(10,4,20) 106.2456 estimate D2E/DX2 ! ! A25 A(4,5,6) 117.2464 estimate D2E/DX2 ! ! A26 A(4,5,11) 109.0697 estimate D2E/DX2 ! ! A27 A(4,5,21) 107.9213 estimate D2E/DX2 ! ! A28 A(6,5,11) 111.5693 estimate D2E/DX2 ! ! A29 A(6,5,21) 105.1066 estimate D2E/DX2 ! ! A30 A(11,5,21) 105.1032 estimate D2E/DX2 ! ! A31 A(5,6,12) 110.2497 estimate D2E/DX2 ! ! A32 A(5,6,22) 110.7226 estimate D2E/DX2 ! ! A33 A(5,6,23) 112.0411 estimate D2E/DX2 ! ! A34 A(12,6,22) 108.8463 estimate D2E/DX2 ! ! A35 A(12,6,23) 107.1677 estimate D2E/DX2 ! ! A36 A(22,6,23) 107.6791 estimate D2E/DX2 ! ! A37 A(1,7,13) 127.0608 estimate D2E/DX2 ! ! A38 A(2,8,24) 105.3074 estimate D2E/DX2 ! ! A39 A(3,9,25) 106.0266 estimate D2E/DX2 ! ! A40 A(4,10,26) 106.019 estimate D2E/DX2 ! ! A41 A(1,11,5) 118.0818 estimate D2E/DX2 ! ! A42 A(6,12,27) 105.4669 estimate D2E/DX2 ! ! A43 A(7,13,14) 110.9458 estimate D2E/DX2 ! ! A44 A(7,13,15) 110.3594 estimate D2E/DX2 ! ! A45 A(7,13,16) 109.9739 estimate D2E/DX2 ! ! A46 A(14,13,15) 109.1623 estimate D2E/DX2 ! ! A47 A(14,13,16) 108.8164 estimate D2E/DX2 ! ! A48 A(15,13,16) 107.5021 estimate D2E/DX2 ! ! A49 A(13,15,28) 120.5647 estimate D2E/DX2 ! ! A50 A(13,16,29) 120.6228 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -176.9762 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -54.8343 estimate D2E/DX2 ! ! D3 D(7,1,2,18) 62.2773 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -54.6536 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 67.4883 estimate D2E/DX2 ! ! D6 D(11,1,2,18) -175.4001 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 65.1563 estimate D2E/DX2 ! ! D8 D(17,1,2,8) -172.7018 estimate D2E/DX2 ! ! D9 D(17,1,2,18) -55.5902 estimate D2E/DX2 ! ! D10 D(2,1,7,13) -177.059 estimate D2E/DX2 ! ! D11 D(11,1,7,13) 60.8802 estimate D2E/DX2 ! ! D12 D(17,1,7,13) -59.692 estimate D2E/DX2 ! ! D13 D(2,1,11,5) 62.3129 estimate D2E/DX2 ! ! D14 D(7,1,11,5) -171.988 estimate D2E/DX2 ! ! D15 D(17,1,11,5) -54.1499 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 50.755 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -71.7832 estimate D2E/DX2 ! ! D18 D(1,2,3,19) 172.6859 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -71.1846 estimate D2E/DX2 ! ! D20 D(8,2,3,9) 166.2773 estimate D2E/DX2 ! ! D21 D(8,2,3,19) 50.7463 estimate D2E/DX2 ! ! D22 D(18,2,3,4) 171.6277 estimate D2E/DX2 ! ! D23 D(18,2,3,9) 49.0895 estimate D2E/DX2 ! ! D24 D(18,2,3,19) -66.4414 estimate D2E/DX2 ! ! D25 D(1,2,8,24) -178.4543 estimate D2E/DX2 ! ! D26 D(3,2,8,24) -56.6273 estimate D2E/DX2 ! ! D27 D(18,2,8,24) 62.4267 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -48.0397 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 72.6079 estimate D2E/DX2 ! ! D30 D(2,3,4,20) -171.5352 estimate D2E/DX2 ! ! D31 D(9,3,4,5) 75.1957 estimate D2E/DX2 ! ! D32 D(9,3,4,10) -164.1567 estimate D2E/DX2 ! ! D33 D(9,3,4,20) -48.2998 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -169.9557 estimate D2E/DX2 ! ! D35 D(19,3,4,10) -49.3081 estimate D2E/DX2 ! ! D36 D(19,3,4,20) 66.5488 estimate D2E/DX2 ! ! D37 D(2,3,9,25) -53.8748 estimate D2E/DX2 ! ! D38 D(4,3,9,25) -178.1217 estimate D2E/DX2 ! ! D39 D(19,3,9,25) 64.2964 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -79.4369 estimate D2E/DX2 ! ! D41 D(3,4,5,11) 48.5535 estimate D2E/DX2 ! ! D42 D(3,4,5,21) 162.2281 estimate D2E/DX2 ! ! D43 D(10,4,5,6) 160.612 estimate D2E/DX2 ! ! D44 D(10,4,5,11) -71.3976 estimate D2E/DX2 ! ! D45 D(10,4,5,21) 42.277 estimate D2E/DX2 ! ! D46 D(20,4,5,6) 44.2293 estimate D2E/DX2 ! ! D47 D(20,4,5,11) 172.2196 estimate D2E/DX2 ! ! D48 D(20,4,5,21) -74.1057 estimate D2E/DX2 ! ! D49 D(3,4,10,26) -179.4094 estimate D2E/DX2 ! ! D50 D(5,4,10,26) -56.8652 estimate D2E/DX2 ! ! D51 D(20,4,10,26) 61.9945 estimate D2E/DX2 ! ! D52 D(4,5,6,12) 174.9081 estimate D2E/DX2 ! ! D53 D(4,5,6,22) -64.5814 estimate D2E/DX2 ! ! D54 D(4,5,6,23) 55.6477 estimate D2E/DX2 ! ! D55 D(11,5,6,12) 48.1292 estimate D2E/DX2 ! ! D56 D(11,5,6,22) 168.6397 estimate D2E/DX2 ! ! D57 D(11,5,6,23) -71.1312 estimate D2E/DX2 ! ! D58 D(21,5,6,12) -65.2564 estimate D2E/DX2 ! ! D59 D(21,5,6,22) 55.254 estimate D2E/DX2 ! ! D60 D(21,5,6,23) 175.4831 estimate D2E/DX2 ! ! D61 D(4,5,11,1) -58.5159 estimate D2E/DX2 ! ! D62 D(6,5,11,1) 72.5958 estimate D2E/DX2 ! ! D63 D(21,5,11,1) -174.0165 estimate D2E/DX2 ! ! D64 D(5,6,12,27) -172.9834 estimate D2E/DX2 ! ! D65 D(22,6,12,27) 65.386 estimate D2E/DX2 ! ! D66 D(23,6,12,27) -50.801 estimate D2E/DX2 ! ! D67 D(1,7,13,14) 174.2509 estimate D2E/DX2 ! ! D68 D(1,7,13,15) 53.124 estimate D2E/DX2 ! ! D69 D(1,7,13,16) -65.3125 estimate D2E/DX2 ! ! D70 D(7,13,15,28) -164.1919 estimate D2E/DX2 ! ! D71 D(14,13,15,28) 73.6251 estimate D2E/DX2 ! ! D72 D(16,13,15,28) -44.2542 estimate D2E/DX2 ! ! D73 D(7,13,16,29) 161.5636 estimate D2E/DX2 ! ! D74 D(14,13,16,29) -76.722 estimate D2E/DX2 ! ! D75 D(15,13,16,29) 41.3813 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 164 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552755 0.000000 3 C 2.549266 1.559081 0.000000 4 C 2.955950 2.588267 1.556798 0.000000 5 C 2.473046 2.982549 2.587947 1.558440 0.000000 6 C 3.137356 3.890520 3.381984 2.656348 1.552905 7 O 1.342607 2.441007 3.770077 4.205665 3.601117 8 O 2.445211 1.427302 2.455566 3.106356 3.619685 9 O 3.069519 2.457396 1.428229 2.437014 3.127643 10 O 3.631100 3.078667 2.418405 1.429629 2.438021 11 O 1.446897 2.436652 2.862312 2.440707 1.436998 12 O 3.533175 4.698343 4.562787 3.874758 2.444313 13 P 2.513424 3.861621 5.061415 5.279083 4.315731 14 O 3.686308 4.779122 6.159424 6.516789 5.671194 15 O 2.990943 4.409419 5.388677 5.659610 4.596773 16 O 3.070801 4.480195 5.468892 5.269135 4.069292 17 H 1.095875 2.134293 2.769636 3.297917 2.738055 18 H 2.181577 1.093649 2.184468 3.522788 3.957205 19 H 3.493739 2.183090 1.093836 2.181414 3.520240 20 H 3.919510 3.529531 2.192863 1.092747 2.190429 21 H 3.346588 3.882623 3.491965 2.161802 1.093543 22 H 4.155548 4.711442 3.902956 2.963405 2.190830 23 H 2.989934 3.638038 3.135458 2.918299 2.206155 24 H 3.273372 1.933593 2.548547 3.377090 4.232223 25 H 3.328392 2.539211 1.941983 3.273087 3.958593 26 H 4.216022 3.927487 3.260607 1.943579 2.537940 27 H 4.189659 5.334690 5.130756 4.568346 3.270100 28 H 3.776327 5.241635 6.146583 6.294611 5.102141 29 H 3.826283 5.290922 6.200186 5.911197 4.589063 6 7 8 9 10 6 C 0.000000 7 O 4.229157 0.000000 8 O 4.865749 2.863394 0.000000 9 O 3.240697 4.307129 3.689565 0.000000 10 O 3.841539 4.643622 2.907341 3.647959 0.000000 11 O 2.473299 2.272866 2.924635 3.574414 2.957406 12 O 1.425180 4.261114 5.596266 4.460006 4.869969 13 P 4.652748 1.464495 4.267308 5.440970 5.755528 14 O 6.087335 2.391658 4.940427 6.594177 6.845999 15 O 4.443982 2.387657 5.180308 5.391219 6.431750 16 O 4.483511 2.381924 4.705127 5.992203 5.589357 17 H 2.830057 1.965335 3.349715 2.736596 4.292050 18 H 4.635731 2.748906 2.030645 2.635479 4.071495 19 H 4.379196 4.594300 2.643263 2.014220 2.584776 20 H 2.816421 5.215170 4.110919 2.617580 2.027811 21 H 2.119549 4.290808 4.236065 4.140154 2.535458 22 H 1.090685 5.294639 5.637464 3.666295 4.103736 23 H 1.089129 4.116426 4.843222 2.592327 4.272231 24 H 5.462578 3.768452 0.980979 3.779213 3.058949 25 H 4.075487 4.391884 3.778784 0.979350 4.338458 26 H 3.882685 5.189425 3.753044 4.351398 0.980003 27 H 1.933126 4.894376 6.363006 4.767099 5.684497 28 H 4.795322 3.197649 5.996994 6.098167 7.078203 29 H 4.799606 3.188660 5.572348 6.629381 6.278558 11 12 13 14 15 11 O 0.000000 12 O 2.795756 0.000000 13 P 2.993327 4.214490 0.000000 14 O 4.287301 5.626113 1.438447 0.000000 15 O 3.558623 3.841731 1.443889 2.348924 0.000000 16 O 2.828784 3.814341 1.443726 2.343738 2.328733 17 H 2.109476 3.203238 2.775900 4.004051 2.685387 18 H 3.382377 5.408933 4.142670 4.866318 4.552854 19 H 3.823543 5.615851 5.968533 6.956558 6.378612 20 H 3.382396 4.168253 6.231339 7.518255 6.464706 21 H 2.019825 2.674900 4.834524 6.153435 5.221195 22 H 3.403864 2.055476 5.729054 7.165310 5.491103 23 H 2.851673 2.033142 4.626006 6.020404 4.218299 24 H 3.770156 6.343509 5.200203 5.816918 6.054127 25 H 4.151693 5.179579 5.572662 6.584153 5.494307 26 H 3.245464 4.803980 6.136302 7.269603 6.801741 27 H 3.670408 0.980185 4.750873 6.124995 4.091646 28 H 4.144264 3.955111 2.037431 2.725039 0.879894 29 H 3.494173 3.890663 2.037793 2.739285 2.513138 16 17 18 19 20 16 O 0.000000 17 H 3.488914 0.000000 18 H 5.043712 2.429913 0.000000 19 H 6.406809 3.780860 2.554642 0.000000 20 H 6.184169 4.063723 4.342209 2.565811 0.000000 21 H 4.264918 3.728266 4.918925 4.290093 2.590724 22 H 5.468113 3.855891 5.466230 4.763411 2.716652 23 H 4.783900 2.355520 4.162025 4.139713 3.070311 24 H 5.685190 4.047493 2.251323 2.312147 4.237606 25 H 6.330650 2.941051 2.292175 2.254368 3.535288 26 H 5.745691 4.852803 4.963140 3.498940 2.254546 27 H 4.481340 3.636233 5.923813 6.178036 4.725685 28 H 2.526556 3.438253 5.421374 7.165539 7.049733 29 H 0.879855 4.096023 5.843188 7.174630 6.758924 21 22 23 24 25 21 H 0.000000 22 H 2.423435 0.000000 23 H 3.050585 1.759912 0.000000 24 H 4.848337 6.131316 5.376394 0.000000 25 H 5.003217 4.577377 3.310410 3.763891 0.000000 26 H 2.213535 3.980875 4.524671 3.980932 5.134750 27 H 3.566274 2.302767 2.182882 7.077438 5.434869 28 H 5.621190 5.784332 4.639224 6.890138 6.247393 29 H 4.687605 5.727274 5.143036 6.551871 6.997557 26 27 28 29 26 H 0.000000 27 H 5.641669 0.000000 28 H 7.363645 4.090449 0.000000 29 H 6.347673 4.455225 2.394476 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084802 -0.494932 0.354188 2 6 0 -1.044428 -1.540872 0.558869 3 6 0 -2.418986 -0.820076 0.706444 4 6 0 -2.676034 0.203697 -0.437860 5 6 0 -1.454777 1.141121 -0.679727 6 6 0 -1.269966 2.334260 0.296890 7 8 0 1.304901 -1.017592 0.152246 8 8 0 -1.073536 -2.455576 -0.536420 9 8 0 -2.504631 -0.153588 1.966720 10 8 0 -2.953383 -0.528413 -1.634076 11 8 0 -0.262415 0.344433 -0.772053 12 8 0 -0.052553 3.019156 0.014116 13 15 0 2.562882 -0.285515 -0.009907 14 8 0 3.679587 -1.189944 -0.074012 15 8 0 2.756804 0.629763 1.089853 16 8 0 2.526015 0.495582 -1.223527 17 1 0 0.134578 0.084043 1.283301 18 1 0 -0.842696 -2.134028 1.455273 19 1 0 -3.221502 -1.563232 0.719289 20 1 0 -3.570049 0.795844 -0.227633 21 1 0 -1.570426 1.596411 -1.667236 22 1 0 -2.098776 3.037660 0.208047 23 1 0 -1.222110 2.008927 1.335192 24 1 0 -1.821024 -3.062115 -0.347498 25 1 0 -2.306139 -0.831461 2.645113 26 1 0 -3.100335 0.142062 -2.333558 27 1 0 0.050127 3.677415 0.733084 28 1 0 3.349207 1.277906 1.033420 29 1 0 3.085930 1.163548 -1.343789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7437220 0.3552490 0.2994794 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1525.1139821842 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. 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) = -1254.70299793 A.U. after 14 cycles Convg = 0.4807D-08 -V/T = 2.0058 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.18867 -19.19172 -19.17630 -19.17352 -19.16054 Alpha occ. eigenvalues -- -19.15750 -19.15494 -19.15461 -19.14872 -19.02826 Alpha occ. eigenvalues -- -10.31084 -10.26204 -10.25800 -10.25637 -10.25413 Alpha occ. eigenvalues -- -10.24162 -6.64975 -4.81364 -4.81318 -4.80883 Alpha occ. eigenvalues -- -1.17272 -1.11336 -1.08265 -1.05188 -1.03662 Alpha occ. eigenvalues -- -1.02552 -1.01966 -1.01277 -0.91474 -0.78568 Alpha occ. eigenvalues -- -0.78026 -0.72340 -0.68582 -0.65589 -0.64372 Alpha occ. eigenvalues -- -0.63576 -0.59161 -0.56632 -0.54998 -0.52832 Alpha occ. eigenvalues -- -0.51952 -0.51262 -0.48998 -0.48211 -0.47639 Alpha occ. eigenvalues -- -0.47313 -0.45440 -0.43989 -0.42884 -0.42323 Alpha occ. eigenvalues -- -0.41204 -0.40456 -0.39074 -0.38082 -0.36868 Alpha occ. eigenvalues -- -0.36513 -0.35940 -0.34591 -0.33632 -0.32161 Alpha occ. eigenvalues -- -0.31141 -0.29867 -0.28040 -0.27635 -0.26765 Alpha occ. eigenvalues -- -0.25510 -0.23867 -0.22559 Alpha virt. eigenvalues -- 0.03587 0.03821 0.05286 0.05841 0.07128 Alpha virt. eigenvalues -- 0.10059 0.11225 0.11871 0.12202 0.13224 Alpha virt. eigenvalues -- 0.14268 0.15425 0.16302 0.16929 0.18334 Alpha virt. eigenvalues -- 0.19209 0.19858 0.20833 0.21870 0.22662 Alpha virt. eigenvalues -- 0.22755 0.24037 0.24947 0.25802 0.27107 Alpha virt. eigenvalues -- 0.27491 0.29516 0.30184 0.30778 0.38904 Alpha virt. eigenvalues -- 0.39741 0.41136 0.43854 0.50830 0.52119 Alpha virt. eigenvalues -- 0.53014 0.55813 0.57588 0.58032 0.59416 Alpha virt. eigenvalues -- 0.60716 0.61876 0.62815 0.64171 0.64679 Alpha virt. eigenvalues -- 0.65321 0.67715 0.69322 0.71982 0.74158 Alpha virt. eigenvalues -- 0.74552 0.77330 0.77875 0.78614 0.79860 Alpha virt. eigenvalues -- 0.80353 0.81641 0.82858 0.83552 0.85454 Alpha virt. eigenvalues -- 0.86447 0.86928 0.87434 0.89221 0.90031 Alpha virt. eigenvalues -- 0.91230 0.92173 0.94048 0.95525 0.95980 Alpha virt. eigenvalues -- 0.97611 0.97665 0.98984 0.99532 1.00547 Alpha virt. eigenvalues -- 1.01684 1.03189 1.04070 1.05488 1.06540 Alpha virt. eigenvalues -- 1.08653 1.08841 1.09757 1.12717 1.13278 Alpha virt. eigenvalues -- 1.14583 1.15547 1.18399 1.18882 1.22563 Alpha virt. eigenvalues -- 1.23294 1.26005 1.27001 1.30166 1.30714 Alpha virt. eigenvalues -- 1.31657 1.32441 1.34421 1.35785 1.38260 Alpha virt. eigenvalues -- 1.39550 1.39899 1.42948 1.43845 1.46100 Alpha virt. eigenvalues -- 1.47727 1.51708 1.52328 1.55184 1.57851 Alpha virt. eigenvalues -- 1.58606 1.60014 1.64582 1.65850 1.69190 Alpha virt. eigenvalues -- 1.69531 1.69953 1.71611 1.72555 1.73948 Alpha virt. eigenvalues -- 1.75088 1.76048 1.76945 1.78971 1.81616 Alpha virt. eigenvalues -- 1.82495 1.82748 1.84679 1.85642 1.87143 Alpha virt. eigenvalues -- 1.88415 1.89259 1.91972 1.92848 1.94811 Alpha virt. eigenvalues -- 1.95950 1.97898 2.00353 2.02290 2.03864 Alpha virt. eigenvalues -- 2.05610 2.07093 2.09970 2.10607 2.11645 Alpha virt. eigenvalues -- 2.11942 2.14483 2.18531 2.18785 2.21716 Alpha virt. eigenvalues -- 2.22238 2.25109 2.25880 2.30059 2.31341 Alpha virt. eigenvalues -- 2.33159 2.35993 2.36488 2.37614 2.43233 Alpha virt. eigenvalues -- 2.44714 2.44913 2.45613 2.49339 2.51139 Alpha virt. eigenvalues -- 2.52523 2.55097 2.56446 2.58476 2.66283 Alpha virt. eigenvalues -- 2.69187 2.71821 2.73563 2.75268 2.75447 Alpha virt. eigenvalues -- 2.78665 2.82769 2.85717 2.87541 2.88908 Alpha virt. eigenvalues -- 2.92075 2.96009 2.98344 3.03756 3.06071 Alpha virt. eigenvalues -- 3.11458 3.45034 3.65223 3.73378 3.78406 Alpha virt. eigenvalues -- 3.89658 3.90031 3.91445 3.97948 4.04969 Alpha virt. eigenvalues -- 4.07196 4.30003 4.33951 4.42410 4.60299 Alpha virt. eigenvalues -- 4.68505 4.73918 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.387352 2 C 0.076273 3 C 0.079580 4 C 0.129747 5 C 0.110469 6 C -0.066229 7 O -0.372721 8 O -0.594167 9 O -0.632640 10 O -0.616125 11 O -0.491266 12 O -0.616965 13 P 0.806314 14 O -0.543561 15 O -0.530137 16 O -0.504202 17 H 0.134785 18 H 0.118276 19 H 0.134082 20 H 0.131151 21 H 0.144814 22 H 0.125372 23 H 0.151388 24 H 0.393984 25 H 0.399193 26 H 0.393671 27 H 0.392325 28 H 0.432002 29 H 0.427236 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.522136 2 C 0.194549 3 C 0.213662 4 C 0.260898 5 C 0.255282 6 C 0.210531 7 O -0.372721 8 O -0.200182 9 O -0.233448 10 O -0.222454 11 O -0.491266 12 O -0.224640 13 P 0.806314 14 O -0.543561 15 O -0.098135 16 O -0.076966 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3842.7441 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1732 Y= 5.6997 Z= 3.1936 Tot= 8.3335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.198297294 RMS 0.030081084 Step number 1 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00421 0.00489 0.01229 0.01300 Eigenvalues --- 0.01318 0.01331 0.01359 0.02451 0.02865 Eigenvalues --- 0.03161 0.04161 0.04344 0.04558 0.04724 Eigenvalues --- 0.04930 0.04940 0.05205 0.05478 0.05480 Eigenvalues --- 0.05505 0.05611 0.06244 0.06604 0.06730 Eigenvalues --- 0.06988 0.07460 0.07526 0.09193 0.10213 Eigenvalues --- 0.11189 0.11583 0.13289 0.13815 0.14505 Eigenvalues --- 0.14826 0.15708 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16812 0.17174 Eigenvalues --- 0.18579 0.19750 0.20628 0.21981 0.22425 Eigenvalues --- 0.22601 0.25000 0.25666 0.26345 0.26542 Eigenvalues --- 0.27207 0.27406 0.34142 0.34373 0.34394 Eigenvalues --- 0.34406 0.34497 0.34734 0.34913 0.37218 Eigenvalues --- 0.38571 0.41043 0.41245 0.41379 0.41690 Eigenvalues --- 0.51195 0.51349 0.51384 0.51511 0.56625 Eigenvalues --- 0.76998 0.77011 0.89748 0.98721 0.98796 Eigenvalues --- 1.012891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=9.809D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.645D-01. Angle between NR and scaled steps= 46.97 degrees. Angle between quadratic step and forces= 15.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04264101 RMS(Int)= 0.00051849 Iteration 2 RMS(Cart)= 0.00102031 RMS(Int)= 0.00016211 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00016211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93428 -0.01389 0.00000 -0.01887 -0.01883 2.91545 R2 2.53716 0.05108 0.00000 0.04955 0.04955 2.58672 R3 2.73424 -0.02028 0.00000 -0.02435 -0.02434 2.70990 R4 2.07090 0.00382 0.00000 0.00475 0.00475 2.07565 R5 2.94624 -0.00821 0.00000 -0.01067 -0.01068 2.93555 R6 2.69721 -0.00438 0.00000 -0.00498 -0.00498 2.69223 R7 2.06670 0.00710 0.00000 0.00878 0.00878 2.07548 R8 2.94192 -0.01790 0.00000 -0.02375 -0.02377 2.91816 R9 2.69896 0.00475 0.00000 0.00542 0.00542 2.70438 R10 2.06705 0.00430 0.00000 0.00532 0.00532 2.07238 R11 2.94502 -0.00791 0.00000 -0.01076 -0.01079 2.93423 R12 2.70161 -0.00175 0.00000 -0.00200 -0.00200 2.69960 R13 2.06499 0.00533 0.00000 0.00658 0.00658 2.07158 R14 2.93457 -0.01245 0.00000 -0.01686 -0.01686 2.91770 R15 2.71553 -0.00990 0.00000 -0.01192 -0.01191 2.70363 R16 2.06650 0.00209 0.00000 0.00258 0.00258 2.06908 R17 2.69320 0.00506 0.00000 0.00575 0.00575 2.69895 R18 2.06110 0.00713 0.00000 0.00878 0.00878 2.06987 R19 2.05816 0.00573 0.00000 0.00704 0.00704 2.06520 R20 2.76749 0.14544 0.00000 0.10679 0.10679 2.87428 R21 1.85378 -0.01053 0.00000 -0.01079 -0.01079 1.84299 R22 1.85070 -0.00874 0.00000 -0.00893 -0.00893 1.84178 R23 1.85194 -0.00992 0.00000 -0.01014 -0.01014 1.84179 R24 1.85228 -0.01082 0.00000 -0.01106 -0.01106 1.84122 R25 2.71827 0.07260 0.00000 0.04914 0.04914 2.76741 R26 2.72855 0.19830 0.00000 0.13660 0.13660 2.86515 R27 2.72825 0.19186 0.00000 0.13209 0.13209 2.86034 R28 1.66276 0.11255 0.00000 0.09117 0.09117 1.75393 R29 1.66269 0.11216 0.00000 0.09084 0.09084 1.75353 A1 2.00258 -0.01323 0.00000 -0.02031 -0.02032 1.98226 A2 1.89531 0.01088 0.00000 0.01525 0.01528 1.91060 A3 1.85163 0.00047 0.00000 0.00152 0.00156 1.85319 A4 1.90375 -0.00198 0.00000 -0.00313 -0.00308 1.90067 A5 1.86702 0.00846 0.00000 0.01390 0.01392 1.88094 A6 1.94373 -0.00492 0.00000 -0.00765 -0.00770 1.93603 A7 1.92008 -0.00768 0.00000 -0.01075 -0.01070 1.90938 A8 1.92342 -0.00418 0.00000 -0.00733 -0.00728 1.91614 A9 1.91690 0.00135 0.00000 0.00039 0.00034 1.91724 A10 1.92937 0.00941 0.00000 0.01414 0.01407 1.94344 A11 1.91324 -0.00158 0.00000 -0.00305 -0.00313 1.91011 A12 1.85997 0.00306 0.00000 0.00717 0.00716 1.86713 A13 1.96062 0.00304 0.00000 0.00445 0.00443 1.96505 A14 1.93065 0.00146 0.00000 0.00224 0.00223 1.93288 A15 1.91118 -0.00124 0.00000 -0.00189 -0.00190 1.90928 A16 1.90903 -0.00849 0.00000 -0.01414 -0.01412 1.89491 A17 1.91163 -0.00171 0.00000 -0.00353 -0.00351 1.90813 A18 1.83660 0.00714 0.00000 0.01332 0.01330 1.84990 A19 1.96086 -0.00325 0.00000 -0.00469 -0.00472 1.95614 A20 1.88630 -0.00467 0.00000 -0.00836 -0.00832 1.87799 A21 1.92840 -0.00197 0.00000 -0.00450 -0.00448 1.92392 A22 1.90731 0.00530 0.00000 0.00871 0.00867 1.91599 A23 1.92306 0.00100 0.00000 0.00138 0.00134 1.92440 A24 1.85434 0.00398 0.00000 0.00820 0.00815 1.86248 A25 2.04633 -0.01231 0.00000 -0.01867 -0.01867 2.02767 A26 1.90362 0.00558 0.00000 0.00879 0.00881 1.91243 A27 1.88358 0.00156 0.00000 0.00208 0.00213 1.88571 A28 1.94725 0.00468 0.00000 0.00662 0.00665 1.95390 A29 1.83446 0.00594 0.00000 0.00971 0.00971 1.84416 A30 1.83440 -0.00508 0.00000 -0.00797 -0.00801 1.82639 A31 1.92422 -0.01292 0.00000 -0.01879 -0.01879 1.90543 A32 1.93247 -0.00390 0.00000 -0.00788 -0.00787 1.92460 A33 1.95549 -0.00245 0.00000 -0.00493 -0.00488 1.95061 A34 1.89973 0.00843 0.00000 0.01323 0.01308 1.91281 A35 1.87043 0.01141 0.00000 0.01892 0.01885 1.88928 A36 1.87936 0.00056 0.00000 0.00129 0.00115 1.88050 A37 2.21763 0.01672 0.00000 0.02341 0.02341 2.24104 A38 1.83796 0.00745 0.00000 0.01192 0.01192 1.84988 A39 1.85051 0.00411 0.00000 0.00658 0.00658 1.85710 A40 1.85038 0.00426 0.00000 0.00683 0.00683 1.85721 A41 2.06092 -0.01138 0.00000 -0.01818 -0.01814 2.04277 A42 1.84074 0.00280 0.00000 0.00449 0.00449 1.84523 A43 1.93637 0.00302 0.00000 0.00448 0.00486 1.94123 A44 1.92613 -0.03164 0.00000 -0.04980 -0.05007 1.87606 A45 1.91941 -0.01641 0.00000 -0.02690 -0.02724 1.89217 A46 1.90524 0.01823 0.00000 0.02996 0.02946 1.93470 A47 1.89920 0.01821 0.00000 0.03120 0.03073 1.92994 A48 1.87627 0.00968 0.00000 0.01275 0.01154 1.88781 A49 2.10425 0.00686 0.00000 0.01098 0.01098 2.11523 A50 2.10527 0.00924 0.00000 0.01479 0.01479 2.12006 D1 -3.08882 -0.00170 0.00000 -0.00201 -0.00199 -3.09081 D2 -0.95704 0.00223 0.00000 0.00374 0.00379 -0.95325 D3 1.08694 0.00429 0.00000 0.00836 0.00839 1.09533 D4 -0.95389 -0.00515 0.00000 -0.00852 -0.00857 -0.96246 D5 1.17789 -0.00121 0.00000 -0.00278 -0.00279 1.17510 D6 -3.06131 0.00084 0.00000 0.00185 0.00181 -3.05950 D7 1.13719 -0.00497 0.00000 -0.00869 -0.00868 1.12851 D8 -3.01422 -0.00104 0.00000 -0.00294 -0.00291 -3.01712 D9 -0.97023 0.00102 0.00000 0.00168 0.00170 -0.96854 D10 -3.09026 0.00112 0.00000 0.00028 0.00037 -3.08989 D11 1.06256 -0.00234 0.00000 -0.00306 -0.00312 1.05944 D12 -1.04182 -0.00026 0.00000 -0.00025 -0.00027 -1.04210 D13 1.08757 0.00296 0.00000 0.00471 0.00475 1.09232 D14 -3.00176 -0.00760 0.00000 -0.01255 -0.01252 -3.01428 D15 -0.94509 -0.00138 0.00000 -0.00199 -0.00195 -0.94704 D16 0.88584 -0.00194 0.00000 -0.00242 -0.00244 0.88340 D17 -1.25285 0.00582 0.00000 0.01107 0.01105 -1.24180 D18 3.01394 -0.00295 0.00000 -0.00524 -0.00527 3.00867 D19 -1.24240 0.00222 0.00000 0.00462 0.00464 -1.23776 D20 2.90209 0.00997 0.00000 0.01811 0.01813 2.92022 D21 0.88569 0.00121 0.00000 0.00179 0.00182 0.88751 D22 2.99547 -0.00614 0.00000 -0.01068 -0.01066 2.98481 D23 0.85677 0.00161 0.00000 0.00281 0.00283 0.85960 D24 -1.15962 -0.00715 0.00000 -0.01351 -0.01349 -1.17311 D25 -3.11461 0.00316 0.00000 0.00475 0.00473 -3.10988 D26 -0.98833 -0.00304 0.00000 -0.00428 -0.00433 -0.99266 D27 1.08955 0.00204 0.00000 0.00407 0.00413 1.09368 D28 -0.83845 0.00090 0.00000 0.00167 0.00167 -0.83678 D29 1.26725 0.00237 0.00000 0.00400 0.00401 1.27125 D30 -2.99385 0.00339 0.00000 0.00659 0.00660 -2.98726 D31 1.31241 -0.00125 0.00000 -0.00259 -0.00260 1.30981 D32 -2.86507 0.00021 0.00000 -0.00026 -0.00026 -2.86534 D33 -0.84299 0.00123 0.00000 0.00233 0.00233 -0.84066 D34 -2.96629 0.00164 0.00000 0.00357 0.00358 -2.96270 D35 -0.86059 0.00311 0.00000 0.00590 0.00592 -0.85467 D36 1.16149 0.00413 0.00000 0.00849 0.00851 1.17000 D37 -0.94029 -0.00159 0.00000 -0.00332 -0.00335 -0.94364 D38 -3.10881 -0.00055 0.00000 -0.00067 -0.00071 -3.10952 D39 1.12218 0.00177 0.00000 0.00321 0.00327 1.12545 D40 -1.38644 0.00044 0.00000 0.00146 0.00148 -1.38496 D41 0.84742 0.00181 0.00000 0.00317 0.00316 0.85058 D42 2.83141 -0.00051 0.00000 -0.00066 -0.00067 2.83075 D43 2.80321 0.00480 0.00000 0.00908 0.00912 2.81233 D44 -1.24612 0.00617 0.00000 0.01079 0.01080 -1.23532 D45 0.73787 0.00385 0.00000 0.00696 0.00697 0.74485 D46 0.77195 -0.00369 0.00000 -0.00671 -0.00670 0.76525 D47 3.00580 -0.00232 0.00000 -0.00500 -0.00502 3.00078 D48 -1.29339 -0.00464 0.00000 -0.00883 -0.00885 -1.30223 D49 -3.13129 0.00053 0.00000 0.00052 0.00053 -3.13076 D50 -0.99249 -0.00311 0.00000 -0.00512 -0.00517 -0.99766 D51 1.08201 0.00310 0.00000 0.00568 0.00573 1.08774 D52 3.05272 0.00273 0.00000 0.00498 0.00497 3.05770 D53 -1.12716 0.00226 0.00000 0.00407 0.00411 -1.12305 D54 0.97124 -0.00137 0.00000 -0.00304 -0.00304 0.96820 D55 0.84001 0.00119 0.00000 0.00264 0.00263 0.84265 D56 2.94332 0.00072 0.00000 0.00173 0.00177 2.94509 D57 -1.24147 -0.00291 0.00000 -0.00538 -0.00538 -1.24685 D58 -1.13894 0.00171 0.00000 0.00358 0.00354 -1.13540 D59 0.96436 0.00124 0.00000 0.00267 0.00267 0.96704 D60 3.06276 -0.00239 0.00000 -0.00444 -0.00447 3.05829 D61 -1.02129 0.00183 0.00000 0.00218 0.00220 -1.01909 D62 1.26704 -0.00632 0.00000 -0.01030 -0.01025 1.25678 D63 -3.03716 0.00004 0.00000 -0.00021 -0.00020 -3.03736 D64 -3.01913 -0.00166 0.00000 -0.00326 -0.00325 -3.02238 D65 1.14120 0.00586 0.00000 0.00978 0.00995 1.15116 D66 -0.88664 -0.00519 0.00000 -0.00858 -0.00877 -0.89541 D67 3.04125 -0.00649 0.00000 -0.01162 -0.01155 3.02970 D68 0.92719 -0.01023 0.00000 -0.01894 -0.01832 0.90887 D69 -1.13992 0.00745 0.00000 0.01261 0.01192 -1.12800 D70 -2.86569 0.00783 0.00000 0.01293 0.01266 -2.85303 D71 1.28500 0.01247 0.00000 0.01974 0.02025 1.30525 D72 -0.77238 -0.02446 0.00000 -0.04069 -0.04092 -0.81330 D73 2.81982 -0.01445 0.00000 -0.02323 -0.02313 2.79669 D74 -1.33905 -0.00937 0.00000 -0.01462 -0.01505 -1.35410 D75 0.72224 0.02745 0.00000 0.04483 0.04516 0.76740 Item Value Threshold Converged? Maximum Force 0.198297 0.002500 NO RMS Force 0.030081 0.001667 NO Maximum Displacement 0.166007 0.010000 NO RMS Displacement 0.042567 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542788 0.000000 3 C 2.526936 1.553428 0.000000 4 C 2.930508 2.576947 1.544222 0.000000 5 C 2.443122 2.964104 2.568680 1.552729 0.000000 6 C 3.102704 3.855903 3.339931 2.628692 1.543982 7 O 1.368831 2.437853 3.766307 4.205194 3.600664 8 O 2.428573 1.424664 2.460552 3.108097 3.606330 9 O 3.044585 2.456853 1.431096 2.416662 3.094906 10 O 3.608417 3.062436 2.399908 1.428568 2.439864 11 O 1.434016 2.431331 2.854026 2.438523 1.430697 12 O 3.495038 4.661196 4.521730 3.845416 2.423247 13 P 2.602637 3.921167 5.126742 5.349865 4.386448 14 O 3.787230 4.840920 6.226495 6.597341 5.760742 15 O 3.053970 4.451904 5.425245 5.703241 4.639815 16 O 3.164189 4.551121 5.538542 5.333198 4.133239 17 H 1.098386 2.128626 2.743903 3.264098 2.698821 18 H 2.176505 1.098296 2.180626 3.511884 3.937803 19 H 3.475152 2.178798 1.096654 2.169851 3.503700 20 H 3.893356 3.518680 2.181098 1.096231 2.188959 21 H 3.318441 3.866571 3.475699 2.159386 1.094908 22 H 4.121813 4.674565 3.854747 2.926055 2.180711 23 H 2.953888 3.591224 3.079306 2.882239 2.197581 24 H 3.258210 1.935546 2.567566 3.384829 4.222251 25 H 3.309131 2.546094 1.945692 3.253377 3.924646 26 H 4.193406 3.908531 3.241215 1.943561 2.548990 27 H 4.150582 5.297077 5.091934 4.540444 3.249544 28 H 3.884400 5.331068 6.224850 6.379626 5.185533 29 H 3.961304 5.406781 6.310601 6.009375 4.684446 6 7 8 9 10 6 C 0.000000 7 O 4.230294 0.000000 8 O 4.837221 2.835713 0.000000 9 O 3.173916 4.304229 3.697035 0.000000 10 O 3.825670 4.639911 2.905597 3.628135 0.000000 11 O 2.466210 2.280739 2.914263 3.556701 2.959495 12 O 1.428220 4.254324 5.559481 4.397971 4.851789 13 P 4.732906 1.521004 4.291844 5.504877 5.819109 14 O 6.188331 2.463905 4.966423 6.661805 6.919983 15 O 4.480944 2.449168 5.211835 5.408269 6.483954 16 O 4.571055 2.461489 4.737142 6.065157 5.640111 17 H 2.777193 1.999471 3.339221 2.700018 4.264239 18 H 4.593615 2.742612 2.037095 2.634251 4.058799 19 H 4.339301 4.588849 2.651975 2.028650 2.558643 20 H 2.784288 5.216117 4.117870 2.587867 2.035490 21 H 2.120257 4.288447 4.225014 4.109711 2.544600 22 H 1.095331 5.297886 5.607148 3.593838 4.077248 23 H 1.092856 4.116031 4.802077 2.506346 4.243160 24 H 5.438024 3.738803 0.975271 3.807965 3.052194 25 H 4.002992 4.390181 3.796295 0.974627 4.321426 26 H 3.883637 5.186449 3.741603 4.330373 0.974636 27 H 1.934782 4.883035 6.324393 4.706928 5.665319 28 H 4.865346 3.311400 6.080703 6.147481 7.177850 29 H 4.920478 3.316887 5.650163 6.741641 6.363190 11 12 13 14 15 11 O 0.000000 12 O 2.773003 0.000000 13 P 3.065419 4.275124 0.000000 14 O 4.380381 5.722352 1.464451 0.000000 15 O 3.613528 3.862124 1.516172 2.454374 0.000000 16 O 2.896109 3.881393 1.513626 2.448230 2.453696 17 H 2.094759 3.150370 2.876384 4.117279 2.743999 18 H 3.377694 5.365434 4.191430 4.912735 4.579278 19 H 3.816817 5.577708 6.030436 7.015777 6.417200 20 H 3.381723 4.137482 6.304938 7.602290 6.502308 21 H 2.009424 2.657323 4.895234 6.241142 5.262526 22 H 3.396198 2.070966 5.813067 7.271495 5.532474 23 H 2.846683 2.052224 4.712231 6.119225 4.258101 24 H 3.759478 6.310378 5.220966 5.829393 6.084552 25 H 4.135621 5.110274 5.631489 6.644469 5.502076 26 H 3.248462 4.800865 6.200595 7.348345 6.859019 27 H 3.645432 0.974332 4.800773 6.211105 4.090945 28 H 4.245016 4.004063 2.148934 2.876441 0.928140 29 H 3.596619 3.987819 2.149096 2.890237 2.676732 16 17 18 19 20 16 O 0.000000 17 H 3.596250 0.000000 18 H 5.117911 2.425207 0.000000 19 H 6.472850 3.760994 2.554518 0.000000 20 H 6.251254 4.023213 4.328111 2.554495 0.000000 21 H 4.304153 3.691076 4.903586 4.275695 2.594767 22 H 5.553247 3.806964 5.422541 4.713253 2.666853 23 H 4.889945 2.301364 4.102616 4.084219 3.028011 24 H 5.712236 4.041873 2.265892 2.337642 4.253763 25 H 6.406808 2.908501 2.298513 2.273818 3.503665 26 H 5.789367 4.826117 4.947662 3.470331 2.267497 27 H 4.540733 3.582585 5.877573 6.142347 4.695578 28 H 2.687798 3.532759 5.493243 7.247267 7.124212 29 H 0.927928 4.244999 5.964906 7.282769 6.857159 21 22 23 24 25 21 H 0.000000 22 H 2.421049 0.000000 23 H 3.051747 1.767412 0.000000 24 H 4.838460 6.104001 5.339279 0.000000 25 H 4.972456 4.498908 3.214657 3.805776 0.000000 26 H 2.234073 3.972245 4.513985 3.962500 5.114768 27 H 3.547316 2.323329 2.208791 7.045049 5.363444 28 H 5.701543 5.855329 4.712945 6.971857 6.286549 29 H 4.750420 5.842298 5.290570 6.625268 7.115105 26 27 28 29 26 H 0.000000 27 H 5.637833 0.000000 28 H 7.467829 4.105509 0.000000 29 H 6.421044 4.541637 2.581376 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053462 -0.470605 0.357795 2 6 0 -1.046190 -1.531142 0.572788 3 6 0 -2.424307 -0.826281 0.703574 4 6 0 -2.691006 0.172417 -0.443637 5 6 0 -1.481893 1.114976 -0.689802 6 6 0 -1.334966 2.303158 0.285142 7 8 0 1.299479 -1.004620 0.168140 8 8 0 -1.038852 -2.459412 -0.507920 9 8 0 -2.519743 -0.126628 1.948328 10 8 0 -2.960141 -0.586790 -1.623459 11 8 0 -0.281120 0.341870 -0.775493 12 8 0 -0.123157 3.001044 -0.005180 13 15 0 2.622462 -0.275879 -0.011040 14 8 0 3.745900 -1.214969 -0.035830 15 8 0 2.762729 0.703124 1.138158 16 8 0 2.561806 0.515193 -1.300066 17 1 0 0.082698 0.130584 1.276581 18 1 0 -0.839519 -2.102477 1.487730 19 1 0 -3.219451 -1.581355 0.719670 20 1 0 -3.592985 0.758976 -0.233624 21 1 0 -1.595880 1.560342 -1.683522 22 1 0 -2.185536 2.985626 0.182584 23 1 0 -1.297829 1.971239 1.325712 24 1 0 -1.768363 -3.082323 -0.331999 25 1 0 -2.317624 -0.776787 2.645709 26 1 0 -3.115659 0.058830 -2.336835 27 1 0 -0.025116 3.665006 0.701125 28 1 0 3.375092 1.399760 1.104174 29 1 0 3.137438 1.225138 -1.460301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7416556 0.3477324 0.2950279 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1510.7426804661 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.78059211 A.U. after 12 cycles Convg = 0.7189D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.092012876 RMS 0.013778618 Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00421 0.00490 0.01226 0.01300 Eigenvalues --- 0.01318 0.01331 0.01359 0.02451 0.02886 Eigenvalues --- 0.03191 0.04218 0.04387 0.04584 0.04747 Eigenvalues --- 0.04994 0.05062 0.05206 0.05478 0.05480 Eigenvalues --- 0.05600 0.05646 0.06277 0.06591 0.06715 Eigenvalues --- 0.06929 0.07438 0.07455 0.09152 0.10182 Eigenvalues --- 0.11126 0.11415 0.13731 0.13872 0.14455 Eigenvalues --- 0.14975 0.15267 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16156 0.16777 0.17097 Eigenvalues --- 0.18500 0.19759 0.20614 0.21994 0.22317 Eigenvalues --- 0.22442 0.25132 0.25634 0.26359 0.26560 Eigenvalues --- 0.27225 0.27434 0.34147 0.34373 0.34395 Eigenvalues --- 0.34406 0.34498 0.34736 0.34920 0.37121 Eigenvalues --- 0.38556 0.41042 0.41245 0.41362 0.41698 Eigenvalues --- 0.51193 0.51351 0.51382 0.51513 0.56433 Eigenvalues --- 0.77004 0.77346 0.81018 0.92397 0.98771 Eigenvalues --- 1.019821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.86389 -0.86389 Cosine: 0.984 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04940913 RMS(Int)= 0.00147882 Iteration 2 RMS(Cart)= 0.00214672 RMS(Int)= 0.00031247 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00031247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91545 -0.00888 -0.00689 -0.00958 -0.01639 2.89906 R2 2.58672 0.02597 0.01812 0.00384 0.02196 2.60868 R3 2.70990 -0.01429 -0.00890 -0.01356 -0.02236 2.68754 R4 2.07565 0.00136 0.00174 -0.00089 0.00085 2.07650 R5 2.93555 -0.00480 -0.00391 -0.00098 -0.00484 2.93072 R6 2.69223 -0.00416 -0.00182 -0.00412 -0.00594 2.68628 R7 2.07548 0.00419 0.00321 0.00217 0.00538 2.08086 R8 2.91816 -0.01044 -0.00869 -0.00180 -0.01059 2.90757 R9 2.70438 0.00262 0.00198 0.00087 0.00285 2.70723 R10 2.07238 0.00259 0.00195 0.00143 0.00338 2.07576 R11 2.93423 -0.00437 -0.00395 -0.00014 -0.00418 2.93006 R12 2.69960 -0.00115 -0.00073 -0.00067 -0.00141 2.69820 R13 2.07158 0.00316 0.00241 0.00165 0.00406 2.07564 R14 2.91770 -0.00683 -0.00617 -0.00326 -0.00943 2.90827 R15 2.70363 -0.00521 -0.00435 -0.00301 -0.00741 2.69622 R16 2.06908 0.00135 0.00094 0.00091 0.00185 2.07093 R17 2.69895 0.00165 0.00210 -0.00124 0.00086 2.69981 R18 2.06987 0.00407 0.00321 0.00185 0.00506 2.07493 R19 2.06520 0.00267 0.00258 0.00013 0.00271 2.06791 R20 2.87428 0.06759 0.03905 0.00152 0.04058 2.91486 R21 1.84299 -0.00540 -0.00394 -0.00093 -0.00488 1.83812 R22 1.84178 -0.00432 -0.00326 -0.00052 -0.00378 1.83800 R23 1.84179 -0.00509 -0.00371 -0.00089 -0.00460 1.83720 R24 1.84122 -0.00533 -0.00404 -0.00063 -0.00468 1.83654 R25 2.76741 0.02317 0.01797 -0.00753 0.01044 2.77785 R26 2.86515 0.09201 0.04995 0.00184 0.05179 2.91694 R27 2.86034 0.08723 0.04831 0.00034 0.04865 2.90898 R28 1.75393 0.04052 0.03334 -0.01077 0.02258 1.77651 R29 1.75353 0.04042 0.03322 -0.01068 0.02254 1.77607 A1 1.98226 -0.01117 -0.00743 -0.02626 -0.03365 1.94861 A2 1.91060 0.00793 0.00559 0.00251 0.00769 1.91828 A3 1.85319 0.00199 0.00057 0.02061 0.02128 1.87447 A4 1.90067 -0.00083 -0.00113 -0.00590 -0.00717 1.89350 A5 1.88094 0.00537 0.00509 0.00807 0.01339 1.89434 A6 1.93603 -0.00341 -0.00281 0.00181 -0.00113 1.93490 A7 1.90938 -0.00538 -0.00391 -0.00641 -0.01036 1.89902 A8 1.91614 -0.00312 -0.00266 -0.00933 -0.01197 1.90417 A9 1.91724 0.00060 0.00013 -0.01349 -0.01343 1.90381 A10 1.94344 0.00649 0.00515 0.00702 0.01206 1.95550 A11 1.91011 -0.00152 -0.00114 -0.00885 -0.01044 1.89967 A12 1.86713 0.00312 0.00262 0.03137 0.03398 1.90111 A13 1.96505 0.00158 0.00162 0.00419 0.00565 1.97070 A14 1.93288 0.00080 0.00082 0.00037 0.00123 1.93411 A15 1.90928 -0.00068 -0.00069 -0.00789 -0.00869 1.90059 A16 1.89491 -0.00577 -0.00516 -0.01350 -0.01866 1.87626 A17 1.90813 -0.00123 -0.00128 -0.01337 -0.01447 1.89366 A18 1.84990 0.00550 0.00486 0.03164 0.03645 1.88635 A19 1.95614 -0.00190 -0.00173 0.00552 0.00336 1.95950 A20 1.87799 -0.00418 -0.00304 -0.01080 -0.01372 1.86427 A21 1.92392 -0.00169 -0.00164 -0.02331 -0.02487 1.89905 A22 1.91599 0.00421 0.00317 0.01449 0.01779 1.93377 A23 1.92440 0.00020 0.00049 -0.01246 -0.01228 1.91212 A24 1.86248 0.00358 0.00298 0.02806 0.03087 1.89335 A25 2.02767 -0.00873 -0.00683 -0.01557 -0.02239 2.00528 A26 1.91243 0.00338 0.00322 0.01198 0.01513 1.92757 A27 1.88571 0.00116 0.00078 -0.00120 -0.00032 1.88539 A28 1.95390 0.00401 0.00243 0.00522 0.00778 1.96168 A29 1.84416 0.00396 0.00355 0.00558 0.00904 1.85320 A30 1.82639 -0.00344 -0.00293 -0.00584 -0.00877 1.81762 A31 1.90543 -0.00770 -0.00687 -0.00437 -0.01127 1.89416 A32 1.92460 -0.00364 -0.00288 -0.01892 -0.02190 1.90270 A33 1.95061 -0.00160 -0.00178 -0.00235 -0.00414 1.94646 A34 1.91281 0.00535 0.00478 0.00555 0.01002 1.92283 A35 1.88928 0.00780 0.00689 0.02480 0.03163 1.92091 A36 1.88050 0.00029 0.00042 -0.00369 -0.00365 1.87685 A37 2.24104 0.00240 0.00856 -0.01660 -0.00804 2.23300 A38 1.84988 0.00583 0.00436 0.01188 0.01624 1.86612 A39 1.85710 0.00330 0.00241 0.00695 0.00935 1.86645 A40 1.85721 0.00348 0.00250 0.00753 0.01002 1.86723 A41 2.04277 -0.00807 -0.00664 -0.01706 -0.02376 2.01902 A42 1.84523 0.00251 0.00164 0.00602 0.00766 1.85290 A43 1.94123 0.00393 0.00178 0.01320 0.01566 1.95689 A44 1.87606 -0.02100 -0.01831 -0.03313 -0.05241 1.82366 A45 1.89217 -0.01204 -0.00996 -0.02496 -0.03605 1.85612 A46 1.93470 0.01304 0.01077 0.02727 0.03769 1.97239 A47 1.92994 0.01290 0.01124 0.02819 0.03904 1.96898 A48 1.88781 0.00170 0.00422 -0.01401 -0.01197 1.87584 A49 2.11523 -0.00367 0.00402 -0.03364 -0.02962 2.08561 A50 2.12006 -0.00214 0.00541 -0.03148 -0.02607 2.09399 D1 -3.09081 -0.00155 -0.00073 -0.00586 -0.00667 -3.09748 D2 -0.95325 0.00100 0.00139 -0.00733 -0.00599 -0.95924 D3 1.09533 0.00330 0.00307 0.01732 0.02027 1.11561 D4 -0.96246 -0.00449 -0.00313 -0.02971 -0.03296 -0.99541 D5 1.17510 -0.00193 -0.00102 -0.03118 -0.03227 1.14283 D6 -3.05950 0.00036 0.00066 -0.00653 -0.00601 -3.06551 D7 1.12851 -0.00314 -0.00318 -0.01439 -0.01747 1.11104 D8 -3.01712 -0.00058 -0.00106 -0.01586 -0.01678 -3.03390 D9 -0.96854 0.00171 0.00062 0.00879 0.00948 -0.95906 D10 -3.08989 0.00038 0.00014 -0.01913 -0.01882 -3.10871 D11 1.05944 -0.00161 -0.00114 -0.00017 -0.00148 1.05796 D12 -1.04210 -0.00017 -0.00010 -0.00369 -0.00380 -1.04590 D13 1.09232 0.00297 0.00174 0.02788 0.02967 1.12199 D14 -3.01428 -0.00630 -0.00458 -0.00721 -0.01185 -3.02613 D15 -0.94704 -0.00227 -0.00071 0.00010 -0.00057 -0.94761 D16 0.88340 -0.00151 -0.00089 -0.00930 -0.01045 0.87295 D17 -1.24180 0.00425 0.00404 0.00492 0.00878 -1.23302 D18 3.00867 -0.00250 -0.00193 -0.02909 -0.03117 2.97750 D19 -1.23776 0.00180 0.00170 0.00217 0.00378 -1.23398 D20 2.92022 0.00757 0.00663 0.01639 0.02301 2.94323 D21 0.88751 0.00081 0.00066 -0.01762 -0.01695 0.87056 D22 2.98481 -0.00503 -0.00390 -0.03523 -0.03915 2.94566 D23 0.85960 0.00073 0.00103 -0.02101 -0.01992 0.83968 D24 -1.17311 -0.00602 -0.00493 -0.05502 -0.05987 -1.23298 D25 -3.10988 0.00260 0.00173 0.02960 0.03130 -3.07859 D26 -0.99266 -0.00201 -0.00158 0.01984 0.01803 -0.97463 D27 1.09368 0.00179 0.00151 0.03262 0.03439 1.12807 D28 -0.83678 0.00072 0.00061 0.03740 0.03798 -0.79880 D29 1.27125 0.00202 0.00147 0.05160 0.05297 1.32422 D30 -2.98726 0.00303 0.00241 0.06651 0.06894 -2.91832 D31 1.30981 -0.00133 -0.00095 0.03105 0.03004 1.33986 D32 -2.86534 -0.00002 -0.00010 0.04524 0.04503 -2.82031 D33 -0.84066 0.00098 0.00085 0.06015 0.06100 -0.77967 D34 -2.96270 0.00139 0.00131 0.05409 0.05541 -2.90729 D35 -0.85467 0.00270 0.00216 0.06828 0.07040 -0.78427 D36 1.17000 0.00370 0.00311 0.08319 0.08637 1.25637 D37 -0.94364 -0.00156 -0.00122 -0.00873 -0.01011 -0.95375 D38 -3.10952 -0.00012 -0.00026 -0.00501 -0.00534 -3.11486 D39 1.12545 0.00129 0.00120 0.00062 0.00205 1.12750 D40 -1.38496 -0.00018 0.00054 -0.03511 -0.03452 -1.41948 D41 0.85058 0.00115 0.00116 -0.03006 -0.02896 0.82161 D42 2.83075 -0.00056 -0.00024 -0.03147 -0.03174 2.79900 D43 2.81233 0.00346 0.00333 -0.03479 -0.03143 2.78090 D44 -1.23532 0.00480 0.00395 -0.02973 -0.02587 -1.26120 D45 0.74485 0.00308 0.00255 -0.03115 -0.02865 0.71619 D46 0.76525 -0.00356 -0.00245 -0.07033 -0.07271 0.69254 D47 3.00078 -0.00222 -0.00184 -0.06527 -0.06715 2.93363 D48 -1.30223 -0.00394 -0.00323 -0.06669 -0.06993 -1.37216 D49 -3.13076 0.00033 0.00019 0.00303 0.00329 -3.12746 D50 -0.99766 -0.00207 -0.00189 0.01173 0.00940 -0.98826 D51 1.08774 0.00257 0.00209 0.02112 0.02358 1.11132 D52 3.05770 0.00240 0.00182 0.10479 0.10648 -3.11901 D53 -1.12305 0.00187 0.00150 0.09713 0.09861 -1.02445 D54 0.96820 -0.00125 -0.00111 0.07823 0.07711 1.04531 D55 0.84265 0.00156 0.00096 0.09664 0.09761 0.94026 D56 2.94509 0.00103 0.00065 0.08898 0.08974 3.03483 D57 -1.24685 -0.00209 -0.00197 0.07008 0.06825 -1.17861 D58 -1.13540 0.00148 0.00129 0.09791 0.09909 -1.03631 D59 0.96704 0.00095 0.00098 0.09025 0.09122 1.05826 D60 3.05829 -0.00217 -0.00164 0.07135 0.06973 3.12802 D61 -1.01909 0.00113 0.00080 0.00425 0.00512 -1.01397 D62 1.25678 -0.00459 -0.00375 -0.00256 -0.00615 1.25063 D63 -3.03736 0.00002 -0.00007 0.00316 0.00316 -3.03420 D64 -3.02238 -0.00167 -0.00119 -0.01857 -0.01979 -3.04218 D65 1.15116 0.00429 0.00364 0.00396 0.00788 1.15903 D66 -0.89541 -0.00348 -0.00321 -0.00884 -0.01228 -0.90769 D67 3.02970 -0.00440 -0.00423 -0.01836 -0.02256 3.00714 D68 0.90887 -0.00925 -0.00670 -0.03851 -0.04396 0.86491 D69 -1.12800 0.00617 0.00436 0.00853 0.01162 -1.11638 D70 -2.85303 0.00679 0.00463 0.01580 0.01954 -2.83349 D71 1.30525 0.00755 0.00740 0.00433 0.01234 1.31759 D72 -0.81330 -0.01753 -0.01497 -0.03825 -0.05294 -0.86625 D73 2.79669 -0.01089 -0.00846 -0.02091 -0.02881 2.76788 D74 -1.35410 -0.00576 -0.00550 -0.00310 -0.00908 -1.36318 D75 0.76740 0.01936 0.01651 0.03888 0.05531 0.82271 Item Value Threshold Converged? Maximum Force 0.092013 0.002500 NO RMS Force 0.013779 0.001667 NO Maximum Displacement 0.212700 0.010000 NO RMS Displacement 0.049716 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534116 0.000000 3 C 2.508515 1.550870 0.000000 4 C 2.909570 2.574994 1.538620 0.000000 5 C 2.411846 2.948391 2.565100 1.550519 0.000000 6 C 3.071405 3.841798 3.333681 2.604138 1.538992 7 O 1.380453 2.412800 3.746147 4.196279 3.585203 8 O 2.408623 1.421520 2.465893 3.116235 3.574922 9 O 3.023047 2.456966 1.432604 2.396971 3.093015 10 O 3.629519 3.079932 2.382658 1.427825 2.452531 11 O 1.422183 2.421172 2.854646 2.446440 1.426777 12 O 3.555203 4.715034 4.556700 3.823878 2.409755 13 P 2.627416 3.919180 5.130991 5.358657 4.385874 14 O 3.827507 4.853707 6.241480 6.624703 5.775400 15 O 3.003639 4.397993 5.356964 5.619545 4.547274 16 O 3.151727 4.510819 5.501655 5.295243 4.087379 17 H 1.098836 2.137552 2.733256 3.231719 2.660874 18 H 2.161124 1.101144 2.172744 3.502804 3.914723 19 H 3.454320 2.171438 1.098443 2.155552 3.489419 20 H 3.842117 3.500158 2.159502 1.098380 2.179612 21 H 3.289440 3.845461 3.467400 2.157926 1.095886 22 H 4.064047 4.607307 3.772979 2.835179 2.162257 23 H 2.883397 3.567042 3.092493 2.881394 2.191287 24 H 3.244900 1.942089 2.580499 3.386276 4.188586 25 H 3.300080 2.558543 1.952005 3.239649 3.923772 26 H 4.211513 3.920340 3.228721 1.948037 2.569215 27 H 4.206516 5.357867 5.138603 4.524826 3.240343 28 H 3.837982 5.283405 6.159108 6.289138 5.082377 29 H 3.945209 5.369900 6.272206 5.963140 4.627213 6 7 8 9 10 6 C 0.000000 7 O 4.220320 0.000000 8 O 4.807539 2.786432 0.000000 9 O 3.169918 4.285365 3.703367 0.000000 10 O 3.812626 4.676220 2.944315 3.599276 0.000000 11 O 2.465238 2.274530 2.875703 3.559851 3.002283 12 O 1.428677 4.346464 5.573324 4.449754 4.836503 13 P 4.740879 1.542476 4.254343 5.512755 5.873606 14 O 6.201244 2.499548 4.956524 6.670939 7.004215 15 O 4.384925 2.439912 5.143842 5.335740 6.451846 16 O 4.549600 2.466887 4.649002 6.042981 5.641870 17 H 2.731596 2.019308 3.335179 2.681913 4.268417 18 H 4.565143 2.707602 2.061218 2.617416 4.074554 19 H 4.334640 4.557993 2.646759 2.058072 2.495648 20 H 2.716700 5.182899 4.136099 2.515195 2.058978 21 H 2.123543 4.273578 4.181463 4.107416 2.552017 22 H 1.098007 5.275377 5.535224 3.502950 3.998939 23 H 1.094289 4.052914 4.766587 2.532196 4.246761 24 H 5.414626 3.695538 0.972689 3.834808 3.049771 25 H 3.998435 4.377440 3.818311 0.972626 4.301720 26 H 3.877636 5.223152 3.762880 4.308001 0.972203 27 H 1.938725 4.968935 6.345304 4.775386 5.651498 28 H 4.754770 3.309381 6.014927 6.078700 7.138321 29 H 4.881473 3.326570 5.570490 6.714627 6.359327 11 12 13 14 15 11 O 0.000000 12 O 2.811092 0.000000 13 P 3.068648 4.383605 0.000000 14 O 4.402223 5.834636 1.469974 0.000000 15 O 3.541324 3.890833 1.543577 2.513424 0.000000 16 O 2.850641 3.935569 1.539368 2.507043 2.485869 17 H 2.084003 3.218567 2.909933 4.156559 2.688251 18 H 3.361948 5.421455 4.178985 4.911449 4.521370 19 H 3.801298 5.603226 6.024392 7.021108 6.354533 20 H 3.377270 4.059135 6.287355 7.603257 6.370433 21 H 2.000175 2.602422 4.892018 6.257239 5.174201 22 H 3.390640 2.080516 5.833010 7.294942 5.451559 23 H 2.814357 2.076312 4.658342 6.064148 4.095442 24 H 3.719569 6.324754 5.188827 5.820557 6.029925 25 H 4.143176 5.178934 5.645249 6.656773 5.445552 26 H 3.291920 4.766611 6.255596 7.434140 6.825514 27 H 3.675425 0.971857 4.898756 6.310493 4.114998 28 H 4.166444 3.999622 2.166878 2.933817 0.940086 29 H 3.546318 4.009300 2.167662 2.948712 2.704310 16 17 18 19 20 16 O 0.000000 17 H 3.598162 0.000000 18 H 5.081118 2.422667 0.000000 19 H 6.417011 3.759895 2.562401 0.000000 20 H 6.199662 3.940104 4.291718 2.553311 0.000000 21 H 4.249102 3.656388 4.879016 4.249077 2.612837 22 H 5.561739 3.732281 5.336218 4.627888 2.517360 23 H 4.818044 2.207495 4.057474 4.115853 2.987689 24 H 5.620898 4.052933 2.317611 2.340233 4.276724 25 H 6.395446 2.907384 2.293842 2.313744 3.437286 26 H 5.791373 4.827056 4.958484 3.415917 2.309588 27 H 4.587389 3.650251 5.941665 6.187508 4.615795 28 H 2.713664 3.480483 5.445924 7.187805 6.982011 29 H 0.939858 4.236255 5.931398 7.228678 6.792249 21 22 23 24 25 21 H 0.000000 22 H 2.441979 0.000000 23 H 3.054585 1.768369 0.000000 24 H 4.784353 6.025567 5.327777 0.000000 25 H 4.970756 4.408594 3.227963 3.855313 0.000000 26 H 2.253325 3.916324 4.525658 3.943517 5.098869 27 H 3.502162 2.341120 2.247318 7.074018 5.449703 28 H 5.597034 5.770274 4.541556 6.919461 6.237289 29 H 4.682149 5.845530 5.201910 6.542338 7.100885 26 27 28 29 26 H 0.000000 27 H 5.604374 0.000000 28 H 7.423415 4.092857 0.000000 29 H 6.415406 4.553416 2.596954 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053398 -0.465879 0.361440 2 6 0 -1.013700 -1.552655 0.545109 3 6 0 -2.400101 -0.872724 0.689268 4 6 0 -2.679435 0.158754 -0.417700 5 6 0 -1.469897 1.096615 -0.665783 6 6 0 -1.345045 2.268438 0.324036 7 8 0 1.307430 -1.010585 0.170782 8 8 0 -0.968074 -2.441428 -0.563366 9 8 0 -2.506296 -0.194625 1.946748 10 8 0 -2.999805 -0.578376 -1.597821 11 8 0 -0.264774 0.339524 -0.766699 12 8 0 -0.211753 3.055996 -0.045447 13 15 0 2.646733 -0.267231 -0.010670 14 8 0 3.794439 -1.185699 -0.007718 15 8 0 2.684519 0.749373 1.150243 16 8 0 2.524873 0.531561 -1.320913 17 1 0 0.070246 0.136686 1.280174 18 1 0 -0.797340 -2.117735 1.465104 19 1 0 -3.180585 -1.644720 0.651288 20 1 0 -3.555549 0.756404 -0.131909 21 1 0 -1.587465 1.546345 -1.658198 22 1 0 -2.259080 2.875060 0.277444 23 1 0 -1.236451 1.914371 1.353751 24 1 0 -1.691849 -3.080204 -0.444039 25 1 0 -2.304287 -0.847554 2.638757 26 1 0 -3.164108 0.071006 -2.302439 27 1 0 -0.110708 3.727533 0.649775 28 1 0 3.277413 1.477730 1.108577 29 1 0 3.082985 1.272327 -1.472930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7381050 0.3486932 0.2949542 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1509.0965462256 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.80269139 A.U. after 12 cycles Convg = 0.6086D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.064878509 RMS 0.009251985 Step number 3 out of a maximum of 164 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 --- 0.00232 0.00412 0.00493 0.01234 0.01297 Eigenvalues --- 0.01318 0.01324 0.01358 0.02454 0.02945 Eigenvalues --- 0.03259 0.04314 0.04490 0.04614 0.04792 Eigenvalues --- 0.05119 0.05147 0.05277 0.05460 0.05479 Eigenvalues --- 0.05650 0.05773 0.06213 0.06567 0.06689 Eigenvalues --- 0.06857 0.07339 0.07360 0.09140 0.10209 Eigenvalues --- 0.11057 0.11276 0.13665 0.14143 0.14606 Eigenvalues --- 0.15070 0.15227 0.15926 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16345 0.16705 0.17116 Eigenvalues --- 0.18319 0.19735 0.20814 0.21952 0.22126 Eigenvalues --- 0.22300 0.25095 0.25626 0.26384 0.26667 Eigenvalues --- 0.27339 0.27518 0.34147 0.34371 0.34386 Eigenvalues --- 0.34406 0.34495 0.34729 0.34924 0.37153 Eigenvalues --- 0.38595 0.41003 0.41185 0.41311 0.41735 Eigenvalues --- 0.51189 0.51360 0.51385 0.51520 0.54137 Eigenvalues --- 0.65367 0.77005 0.80955 0.92114 0.98789 Eigenvalues --- 1.028341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.799 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.62612 -1.62612 Cosine: 0.799 > 0.500 Length: 1.251 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.09525882 RMS(Int)= 0.00360835 Iteration 2 RMS(Cart)= 0.00492167 RMS(Int)= 0.00086989 Iteration 3 RMS(Cart)= 0.00001854 RMS(Int)= 0.00086978 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00086978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89906 -0.00384 -0.02665 0.01345 -0.01291 2.88615 R2 2.60868 0.01927 0.03572 0.02148 0.05720 2.66588 R3 2.68754 -0.00769 -0.03636 0.00477 -0.03147 2.65607 R4 2.07650 0.00015 0.00138 -0.00527 -0.00388 2.07262 R5 2.93072 -0.00219 -0.00786 -0.00045 -0.00810 2.92262 R6 2.68628 -0.00566 -0.00966 -0.02144 -0.03110 2.65518 R7 2.08086 0.00268 0.00875 0.00215 0.01090 2.09176 R8 2.90757 -0.00504 -0.01721 0.00577 -0.01157 2.89600 R9 2.70723 -0.00017 0.00463 -0.01057 -0.00594 2.70129 R10 2.07576 0.00156 0.00550 0.00064 0.00614 2.08189 R11 2.93006 -0.00242 -0.00679 0.00103 -0.00608 2.92398 R12 2.69820 -0.00232 -0.00229 -0.01070 -0.01298 2.68522 R13 2.07564 0.00193 0.00660 0.00094 0.00754 2.08318 R14 2.90827 -0.00406 -0.01533 -0.00067 -0.01600 2.89227 R15 2.69622 -0.00168 -0.01204 0.01311 0.00088 2.69710 R16 2.07093 0.00081 0.00301 0.00032 0.00333 2.07425 R17 2.69981 -0.00100 0.00140 -0.01261 -0.01121 2.68860 R18 2.07493 0.00255 0.00823 0.00164 0.00986 2.08479 R19 2.06791 0.00148 0.00440 -0.00070 0.00370 2.07161 R20 2.91486 0.04661 0.06598 0.02766 0.09364 3.00850 R21 1.83812 -0.00300 -0.00793 0.00028 -0.00765 1.83047 R22 1.83800 -0.00229 -0.00615 0.00081 -0.00534 1.83266 R23 1.83720 -0.00276 -0.00747 0.00064 -0.00683 1.83037 R24 1.83654 -0.00285 -0.00761 0.00096 -0.00665 1.82989 R25 2.77785 0.01018 0.01697 -0.00714 0.00983 2.78768 R26 2.91694 0.06488 0.08422 0.03884 0.12305 3.03999 R27 2.90898 0.05986 0.07911 0.03229 0.11140 3.02038 R28 1.77651 0.02738 0.03671 0.01507 0.05178 1.82828 R29 1.77607 0.02726 0.03666 0.01484 0.05150 1.82758 A1 1.94861 -0.00679 -0.05472 -0.00511 -0.05973 1.88887 A2 1.91828 0.00394 0.01250 0.00736 0.01889 1.93717 A3 1.87447 0.00105 0.03461 -0.01247 0.02190 1.89637 A4 1.89350 0.00123 -0.01165 0.04107 0.02971 1.92321 A5 1.89434 0.00246 0.02178 -0.03245 -0.01040 1.88393 A6 1.93490 -0.00201 -0.00184 0.00030 -0.00207 1.93283 A7 1.89902 -0.00244 -0.01684 0.00139 -0.01555 1.88347 A8 1.90417 -0.00206 -0.01947 -0.00399 -0.02341 1.88075 A9 1.90381 0.00030 -0.02185 0.01050 -0.01150 1.89231 A10 1.95550 0.00341 0.01961 -0.00802 0.01088 1.96638 A11 1.89967 -0.00113 -0.01698 0.00615 -0.01203 1.88763 A12 1.90111 0.00186 0.05526 -0.00547 0.04981 1.95093 A13 1.97070 0.00070 0.00919 -0.01622 -0.00776 1.96294 A14 1.93411 0.00038 0.00200 -0.00174 0.00006 1.93417 A15 1.90059 -0.00007 -0.01414 0.01780 0.00305 1.90364 A16 1.87626 -0.00299 -0.03034 0.00692 -0.02337 1.85289 A17 1.89366 -0.00090 -0.02353 0.00031 -0.02263 1.87103 A18 1.88635 0.00297 0.05927 -0.00708 0.05189 1.93824 A19 1.95950 -0.00100 0.00546 -0.00565 -0.00162 1.95788 A20 1.86427 -0.00275 -0.02231 -0.00077 -0.02255 1.84172 A21 1.89905 -0.00074 -0.04044 0.00657 -0.03372 1.86532 A22 1.93377 0.00277 0.02892 0.00457 0.03382 1.96760 A23 1.91212 -0.00018 -0.01996 0.00189 -0.01938 1.89274 A24 1.89335 0.00191 0.05019 -0.00672 0.04281 1.93616 A25 2.00528 -0.00569 -0.03641 -0.01152 -0.04834 1.95694 A26 1.92757 0.00184 0.02461 0.01012 0.03464 1.96221 A27 1.88539 0.00111 -0.00052 0.00193 0.00108 1.88647 A28 1.96168 0.00315 0.01265 0.01767 0.03114 1.99282 A29 1.85320 0.00186 0.01470 -0.02185 -0.00785 1.84535 A30 1.81762 -0.00200 -0.01426 0.00283 -0.01125 1.80637 A31 1.89416 -0.00436 -0.01833 0.00165 -0.01668 1.87748 A32 1.90270 -0.00195 -0.03561 0.01015 -0.02564 1.87706 A33 1.94646 -0.00050 -0.00674 0.00573 -0.00102 1.94544 A34 1.92283 0.00315 0.01630 0.00792 0.02344 1.94628 A35 1.92091 0.00387 0.05143 -0.02169 0.02959 1.95049 A36 1.87685 -0.00011 -0.00594 -0.00334 -0.01029 1.86655 A37 2.23300 0.00152 -0.01308 -0.00383 -0.01690 2.21609 A38 1.86612 0.00337 0.02640 0.00031 0.02671 1.89283 A39 1.86645 0.00228 0.01521 0.00640 0.02161 1.88806 A40 1.86723 0.00247 0.01630 0.00777 0.02407 1.89130 A41 2.01902 -0.00380 -0.03863 0.02381 -0.01594 2.00308 A42 1.85290 0.00195 0.01246 0.00867 0.02113 1.87403 A43 1.95689 0.00206 0.02547 -0.00332 0.02371 1.98060 A44 1.82366 -0.01180 -0.08522 0.01505 -0.07288 1.75078 A45 1.85612 -0.00589 -0.05863 0.02274 -0.03924 1.81687 A46 1.97239 0.00700 0.06129 -0.01051 0.05038 2.02277 A47 1.96898 0.00638 0.06349 -0.01768 0.04515 2.01413 A48 1.87584 0.00024 -0.01947 -0.00209 -0.02679 1.84905 A49 2.08561 -0.00317 -0.04817 -0.02593 -0.07410 2.01151 A50 2.09399 -0.00231 -0.04239 -0.02664 -0.06904 2.02495 D1 -3.09748 -0.00176 -0.01085 -0.04581 -0.05671 3.12900 D2 -0.95924 -0.00039 -0.00974 -0.05729 -0.06698 -1.02622 D3 1.11561 0.00083 0.03297 -0.06008 -0.02730 1.08830 D4 -0.99541 -0.00200 -0.05359 0.00750 -0.04631 -1.04173 D5 1.14283 -0.00063 -0.05248 -0.00397 -0.05658 1.08624 D6 -3.06551 0.00059 -0.00978 -0.00676 -0.01691 -3.08242 D7 1.11104 -0.00151 -0.02840 0.00456 -0.02347 1.08757 D8 -3.03390 -0.00013 -0.02729 -0.00692 -0.03374 -3.06764 D9 -0.95906 0.00108 0.01541 -0.00971 0.00593 -0.95312 D10 -3.10871 0.00086 -0.03061 0.05141 0.02028 -3.08843 D11 1.05796 -0.00058 -0.00240 0.01805 0.01570 1.07366 D12 -1.04590 -0.00033 -0.00618 0.01261 0.00690 -1.03900 D13 1.12199 0.00086 0.04825 -0.06706 -0.01871 1.10328 D14 -3.02613 -0.00427 -0.01926 -0.04247 -0.06167 -3.08779 D15 -0.94761 -0.00169 -0.00093 -0.05647 -0.05701 -1.00462 D16 0.87295 -0.00084 -0.01699 0.05039 0.03273 0.90569 D17 -1.23302 0.00225 0.01428 0.05396 0.06778 -1.16524 D18 2.97750 -0.00157 -0.05069 0.05263 0.00146 2.97896 D19 -1.23398 0.00121 0.00614 0.05956 0.06549 -1.16849 D20 2.94323 0.00430 0.03741 0.06313 0.10054 3.04377 D21 0.87056 0.00048 -0.02756 0.06180 0.03422 0.90478 D22 2.94566 -0.00253 -0.06366 0.06737 0.00376 2.94941 D23 0.83968 0.00057 -0.03239 0.07094 0.03881 0.87849 D24 -1.23298 -0.00326 -0.09736 0.06961 -0.02752 -1.26050 D25 -3.07859 0.00165 0.05089 0.07399 0.12467 -2.95391 D26 -0.97463 -0.00061 0.02931 0.06790 0.09648 -0.87815 D27 1.12807 0.00139 0.05593 0.06683 0.12370 1.25178 D28 -0.79880 0.00018 0.06177 -0.05575 0.00592 -0.79288 D29 1.32422 0.00117 0.08614 -0.05404 0.03172 1.35594 D30 -2.91832 0.00157 0.11210 -0.05899 0.05316 -2.86517 D31 1.33986 -0.00099 0.04885 -0.06353 -0.01472 1.32514 D32 -2.82031 0.00000 0.07322 -0.06182 0.01108 -2.80923 D33 -0.77967 0.00039 0.09919 -0.06676 0.03252 -0.74715 D34 -2.90729 0.00044 0.09011 -0.06801 0.02213 -2.88516 D35 -0.78427 0.00143 0.11448 -0.06630 0.04793 -0.73634 D36 1.25637 0.00183 0.14044 -0.07125 0.06937 1.32574 D37 -0.95375 -0.00104 -0.01644 -0.01260 -0.02962 -0.98337 D38 -3.11486 -0.00015 -0.00869 0.00404 -0.00488 -3.11974 D39 1.12750 0.00094 0.00334 0.00372 0.00787 1.13537 D40 -1.41948 -0.00068 -0.05614 -0.01864 -0.07456 -1.49404 D41 0.82161 0.00052 -0.04710 0.00515 -0.04236 0.77925 D42 2.79900 -0.00029 -0.05162 0.01477 -0.03699 2.76201 D43 2.78090 0.00158 -0.05111 -0.01702 -0.06796 2.71294 D44 -1.26120 0.00279 -0.04207 0.00678 -0.03576 -1.29696 D45 0.71619 0.00197 -0.04659 0.01640 -0.03039 0.68580 D46 0.69254 -0.00241 -0.11823 -0.01275 -0.13053 0.56201 D47 2.93363 -0.00120 -0.10919 0.01105 -0.09833 2.83530 D48 -1.37216 -0.00202 -0.11371 0.02066 -0.09296 -1.46513 D49 -3.12746 0.00036 0.00536 0.04561 0.05114 -3.07632 D50 -0.98826 -0.00097 0.01529 0.04092 0.05457 -0.93369 D51 1.11132 0.00171 0.03835 0.04176 0.08157 1.19288 D52 -3.11901 0.00105 0.17314 -0.08239 0.09000 -3.02901 D53 -1.02445 0.00114 0.16035 -0.06588 0.09396 -0.93048 D54 1.04531 -0.00055 0.12539 -0.06006 0.06492 1.11023 D55 0.94026 0.00060 0.15873 -0.10245 0.05645 0.99671 D56 3.03483 0.00069 0.14593 -0.08594 0.06041 3.09524 D57 -1.17861 -0.00100 0.11098 -0.08012 0.03137 -1.14723 D58 -1.03631 0.00036 0.16114 -0.10200 0.05911 -0.97719 D59 1.05826 0.00045 0.14834 -0.08549 0.06308 1.12134 D60 3.12802 -0.00124 0.11339 -0.07967 0.03404 -3.12113 D61 -1.01397 0.00085 0.00833 0.05436 0.06267 -0.95130 D62 1.25063 -0.00274 -0.01000 0.06186 0.05289 1.30353 D63 -3.03420 -0.00022 0.00514 0.04595 0.05154 -2.98266 D64 -3.04218 -0.00096 -0.03219 -0.00577 -0.03811 -3.08028 D65 1.15903 0.00221 0.01281 -0.02382 -0.01029 1.14874 D66 -0.90769 -0.00196 -0.01997 -0.01123 -0.03176 -0.93946 D67 3.00714 -0.00346 -0.03668 -0.04654 -0.08323 2.92391 D68 0.86491 -0.00551 -0.07149 -0.04160 -0.10985 0.75506 D69 -1.11638 0.00174 0.01890 -0.05509 -0.03943 -1.15581 D70 -2.83349 0.00229 0.03178 -0.03908 -0.01023 -2.84372 D71 1.31759 0.00359 0.02007 -0.03898 -0.01760 1.30000 D72 -0.86625 -0.00955 -0.08609 -0.00756 -0.09203 -0.95828 D73 2.76788 -0.00504 -0.04684 0.03643 -0.00865 2.75924 D74 -1.36318 -0.00256 -0.01476 0.03700 0.02146 -1.34172 D75 0.82271 0.01094 0.08994 0.00992 0.09887 0.92158 Item Value Threshold Converged? Maximum Force 0.064879 0.002500 NO RMS Force 0.009252 0.001667 NO Maximum Displacement 0.444202 0.010000 NO RMS Displacement 0.096060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527287 0.000000 3 C 2.485497 1.546586 0.000000 4 C 2.889276 2.559701 1.532499 0.000000 5 C 2.386081 2.924497 2.555962 1.547303 0.000000 6 C 3.102016 3.860184 3.319276 2.553516 1.530525 7 O 1.410721 2.381258 3.725414 4.210160 3.614055 8 O 2.369788 1.405060 2.457822 3.065520 3.482932 9 O 2.955993 2.450891 1.429462 2.368863 3.050228 10 O 3.641366 3.058089 2.352281 1.420955 2.472382 11 O 1.405530 2.417876 2.867213 2.473080 1.427244 12 O 3.646604 4.774802 4.561548 3.771440 2.383588 13 P 2.688165 3.937794 5.162591 5.435713 4.478004 14 O 3.905009 4.887581 6.275971 6.720301 5.886235 15 O 2.936273 4.323796 5.241438 5.518561 4.459137 16 O 3.205066 4.528590 5.556314 5.391022 4.193264 17 H 1.096781 2.146416 2.713834 3.214191 2.650806 18 H 2.150885 1.106910 2.164237 3.488880 3.896651 19 H 3.439390 2.172341 1.101690 2.135630 3.470322 20 H 3.784968 3.468027 2.131803 1.102370 2.165359 21 H 3.259021 3.805725 3.455031 2.157204 1.097646 22 H 4.059288 4.563442 3.684937 2.709572 2.139575 23 H 2.918944 3.613383 3.098306 2.849181 2.184545 24 H 3.213611 1.942669 2.555644 3.266560 4.044378 25 H 3.250852 2.582356 1.961845 3.222878 3.889925 26 H 4.205584 3.880839 3.209035 1.955630 2.592725 27 H 4.330800 5.457292 5.170535 4.481087 3.225060 28 H 3.800759 5.240940 6.082777 6.222283 5.023874 29 H 4.002650 5.403763 6.344255 6.084050 4.757589 6 7 8 9 10 6 C 0.000000 7 O 4.317655 0.000000 8 O 4.753989 2.733876 0.000000 9 O 3.119691 4.221705 3.695151 0.000000 10 O 3.775197 4.726307 2.898406 3.557047 0.000000 11 O 2.483757 2.309642 2.815160 3.515657 3.081802 12 O 1.422745 4.536668 5.548338 4.415081 4.803837 13 P 4.900521 1.592031 4.247956 5.480418 6.004625 14 O 6.357991 2.565572 5.015352 6.620509 7.176991 15 O 4.358233 2.457518 5.068375 5.139651 6.414378 16 O 4.728319 2.515730 4.595215 6.050339 5.787334 17 H 2.787829 2.036250 3.311269 2.607665 4.273112 18 H 4.596889 2.639485 2.086526 2.618242 4.047191 19 H 4.304528 4.535126 2.662632 2.094885 2.420374 20 H 2.589974 5.165584 4.098906 2.436619 2.086541 21 H 2.111466 4.300858 4.056757 4.072847 2.574835 22 H 1.103226 5.345125 5.414831 3.407390 3.866711 23 H 1.096248 4.137667 4.754572 2.490743 4.224074 24 H 5.319281 3.660120 0.968641 3.857920 2.864148 25 H 3.959144 4.311972 3.862563 0.969801 4.274507 26 H 3.849178 5.257710 3.664030 4.285477 0.968590 27 H 1.945423 5.193420 6.356063 4.776632 5.615157 28 H 4.759192 3.340509 5.954141 5.925627 7.132311 29 H 5.076820 3.382245 5.541430 6.727414 6.541675 11 12 13 14 15 11 O 0.000000 12 O 2.844665 0.000000 13 P 3.146305 4.650917 0.000000 14 O 4.513947 6.108168 1.475176 0.000000 15 O 3.452961 3.998698 1.608694 2.614751 0.000000 16 O 2.921335 4.198773 1.598317 2.598752 2.560273 17 H 2.066496 3.342183 2.946768 4.180510 2.577926 18 H 3.353127 5.506544 4.151048 4.876173 4.436196 19 H 3.814661 5.589838 6.055653 7.059562 6.252546 20 H 3.379564 3.926759 6.328398 7.655979 6.203132 21 H 1.993276 2.539641 4.994029 6.392956 5.106482 22 H 3.395505 2.095835 5.996390 7.453493 5.443461 23 H 2.824164 2.093352 4.779306 6.168628 4.026101 24 H 3.630146 6.253801 5.195540 5.897619 5.976533 25 H 4.111686 5.166329 5.596915 6.580903 5.248009 26 H 3.348390 4.717285 6.377654 7.601362 6.784467 27 H 3.717802 0.968339 5.191731 6.605821 4.271291 28 H 4.097185 4.125435 2.202681 3.001895 0.967486 29 H 3.628906 4.289986 2.201404 3.009330 2.756097 16 17 18 19 20 16 O 0.000000 17 H 3.657203 0.000000 18 H 5.072109 2.425318 0.000000 19 H 6.464712 3.750329 2.567205 0.000000 20 H 6.282235 3.865192 4.251201 2.535110 0.000000 21 H 4.357448 3.647430 4.847987 4.219870 2.637369 22 H 5.761045 3.764760 5.308606 4.506533 2.303531 23 H 4.960246 2.265416 4.116641 4.116582 2.859435 24 H 5.555668 4.050364 2.410961 2.337212 4.185986 25 H 6.394736 2.837448 2.323028 2.373676 3.362838 26 H 5.922882 4.829201 4.920365 3.355761 2.387664 27 H 4.859311 3.819193 6.077784 6.200827 4.473557 28 H 2.763142 3.416116 5.395322 7.122679 6.850006 29 H 0.967112 4.289870 5.932982 7.297761 6.897631 21 22 23 24 25 21 H 0.000000 22 H 2.434301 0.000000 23 H 3.046656 1.767446 0.000000 24 H 4.584795 5.840313 5.302564 0.000000 25 H 4.942556 4.319578 3.194798 3.963889 0.000000 26 H 2.281134 3.813527 4.513375 3.707672 5.085088 27 H 3.441970 2.368514 2.294955 7.047729 5.476040 28 H 5.553555 5.811521 4.503370 6.878594 6.081030 29 H 4.829703 6.084662 5.344215 6.501458 7.098408 26 27 28 29 26 H 0.000000 27 H 5.547386 0.000000 28 H 7.412834 4.266548 0.000000 29 H 6.593516 4.833705 2.609263 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069172 -0.449978 0.331319 2 6 0 -0.932786 -1.590982 0.495006 3 6 0 -2.330831 -0.968177 0.717517 4 6 0 -2.689490 0.064733 -0.356269 5 6 0 -1.521105 1.037304 -0.644589 6 6 0 -1.505512 2.222626 0.323540 7 8 0 1.350006 -1.010966 0.144529 8 8 0 -0.871604 -2.384483 -0.662926 9 8 0 -2.386337 -0.277845 1.968005 10 8 0 -3.069998 -0.690366 -1.498263 11 8 0 -0.268615 0.363483 -0.763989 12 8 0 -0.497244 3.124286 -0.117605 13 15 0 2.726974 -0.225699 -0.003367 14 8 0 3.913899 -1.094950 0.105075 15 8 0 2.555498 0.877039 1.155279 16 8 0 2.578839 0.563098 -1.385566 17 1 0 0.088696 0.135473 1.258570 18 1 0 -0.663111 -2.165937 1.401622 19 1 0 -3.091068 -1.764151 0.670781 20 1 0 -3.540777 0.647604 0.032050 21 1 0 -1.675601 1.469463 -1.641683 22 1 0 -2.505224 2.688336 0.295299 23 1 0 -1.334543 1.895319 1.355722 24 1 0 -1.614419 -3.005995 -0.648268 25 1 0 -2.143809 -0.902234 2.669314 26 1 0 -3.249414 -0.075426 -2.224779 27 1 0 -0.451403 3.844940 0.527558 28 1 0 3.153758 1.635019 1.095443 29 1 0 3.150064 1.335552 -1.496575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7329579 0.3431171 0.2901064 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1499.7660798406 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.82091759 A.U. after 12 cycles Convg = 0.7616D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014695182 RMS 0.001926119 Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 5.94D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00405 0.00512 0.01197 0.01271 Eigenvalues --- 0.01310 0.01318 0.01358 0.02454 0.02975 Eigenvalues --- 0.03374 0.04410 0.04630 0.04792 0.04844 Eigenvalues --- 0.04986 0.05205 0.05360 0.05452 0.05479 Eigenvalues --- 0.05716 0.05965 0.06194 0.06446 0.06594 Eigenvalues --- 0.06995 0.07117 0.07225 0.08987 0.10128 Eigenvalues --- 0.10803 0.11030 0.13600 0.14046 0.14562 Eigenvalues --- 0.14920 0.15099 0.15999 0.16000 0.16000 Eigenvalues --- 0.16008 0.16012 0.16496 0.16850 0.17060 Eigenvalues --- 0.18676 0.19791 0.20742 0.21605 0.21985 Eigenvalues --- 0.22284 0.24942 0.25608 0.26373 0.26768 Eigenvalues --- 0.27344 0.27853 0.34149 0.34374 0.34396 Eigenvalues --- 0.34406 0.34507 0.34745 0.34922 0.37002 Eigenvalues --- 0.38631 0.40984 0.41247 0.41312 0.41706 Eigenvalues --- 0.51167 0.51337 0.51367 0.51513 0.51734 Eigenvalues --- 0.61555 0.77005 0.81071 0.92001 0.98795 Eigenvalues --- 1.031861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.962 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.11979 -0.11979 Cosine: 0.962 > 0.500 Length: 1.039 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.06290294 RMS(Int)= 0.00128920 Iteration 2 RMS(Cart)= 0.00187893 RMS(Int)= 0.00014802 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00014799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014799 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88615 0.00189 -0.00155 0.00818 0.00678 2.89293 R2 2.66588 0.00187 0.00685 0.00532 0.01217 2.67804 R3 2.65607 -0.00136 -0.00377 -0.00594 -0.00959 2.64648 R4 2.07262 0.00035 -0.00047 0.00083 0.00037 2.07298 R5 2.92262 0.00067 -0.00097 0.00656 0.00547 2.92809 R6 2.65518 0.00161 -0.00373 0.00327 -0.00046 2.65472 R7 2.09176 -0.00026 0.00131 -0.00072 0.00059 2.09235 R8 2.89600 0.00326 -0.00139 0.01627 0.01474 2.91074 R9 2.70129 -0.00099 -0.00071 -0.00304 -0.00376 2.69754 R10 2.08189 -0.00004 0.00073 -0.00005 0.00068 2.08257 R11 2.92398 0.00139 -0.00073 0.00531 0.00447 2.92845 R12 2.68522 -0.00025 -0.00156 -0.00113 -0.00268 2.68254 R13 2.08318 -0.00046 0.00090 -0.00141 -0.00051 2.08267 R14 2.89227 0.00182 -0.00192 0.00759 0.00568 2.89795 R15 2.69710 -0.00165 0.00011 -0.00680 -0.00655 2.69055 R16 2.07425 0.00005 0.00040 0.00022 0.00062 2.07487 R17 2.68860 -0.00011 -0.00134 -0.00085 -0.00220 2.68640 R18 2.08479 -0.00043 0.00118 -0.00129 -0.00011 2.08468 R19 2.07161 0.00040 0.00044 0.00119 0.00163 2.07324 R20 3.00850 0.00431 0.01122 0.00896 0.02018 3.02868 R21 1.83047 0.00069 -0.00092 0.00137 0.00045 1.83092 R22 1.83266 0.00056 -0.00064 0.00113 0.00050 1.83315 R23 1.83037 0.00064 -0.00082 0.00129 0.00047 1.83084 R24 1.82989 0.00051 -0.00080 0.00103 0.00023 1.83013 R25 2.78768 -0.00272 0.00118 -0.00257 -0.00139 2.78629 R26 3.03999 0.01470 0.01474 0.02162 0.03636 3.07636 R27 3.02038 0.01221 0.01334 0.01834 0.03168 3.05207 R28 1.82828 0.00098 0.00620 0.00301 0.00921 1.83750 R29 1.82758 0.00098 0.00617 0.00301 0.00918 1.83675 A1 1.88887 0.00141 -0.00716 0.00155 -0.00574 1.88313 A2 1.93717 0.00080 0.00226 0.00368 0.00561 1.94278 A3 1.89637 0.00045 0.00262 0.01530 0.01780 1.91417 A4 1.92321 -0.00374 0.00356 -0.03643 -0.03273 1.89048 A5 1.88393 0.00083 -0.00125 0.01171 0.01045 1.89438 A6 1.93283 0.00033 -0.00025 0.00499 0.00448 1.93731 A7 1.88347 -0.00087 -0.00186 0.00846 0.00619 1.88966 A8 1.88075 0.00064 -0.00280 0.00858 0.00587 1.88662 A9 1.89231 0.00002 -0.00138 -0.00842 -0.00974 1.88257 A10 1.96638 0.00052 0.00130 0.00629 0.00746 1.97385 A11 1.88763 0.00041 -0.00144 -0.00200 -0.00329 1.88434 A12 1.95093 -0.00075 0.00597 -0.01274 -0.00681 1.94411 A13 1.96294 -0.00080 -0.00093 0.01228 0.01054 1.97348 A14 1.93417 0.00008 0.00001 0.00295 0.00290 1.93707 A15 1.90364 0.00036 0.00037 -0.00517 -0.00461 1.89903 A16 1.85289 0.00094 -0.00280 0.01215 0.00955 1.86243 A17 1.87103 0.00042 -0.00271 -0.00140 -0.00388 1.86715 A18 1.93824 -0.00101 0.00622 -0.02107 -0.01499 1.92325 A19 1.95788 -0.00034 -0.00019 0.01303 0.01218 1.97006 A20 1.84172 0.00088 -0.00270 0.00509 0.00254 1.84426 A21 1.86532 0.00004 -0.00404 0.00351 -0.00036 1.86496 A22 1.96760 -0.00020 0.00405 -0.00129 0.00278 1.97037 A23 1.89274 0.00033 -0.00232 -0.00240 -0.00464 1.88810 A24 1.93616 -0.00074 0.00513 -0.01782 -0.01284 1.92332 A25 1.95694 0.00210 -0.00579 0.01211 0.00625 1.96319 A26 1.96221 0.00071 0.00415 -0.00187 0.00204 1.96425 A27 1.88647 -0.00066 0.00013 0.00407 0.00412 1.89059 A28 1.99282 -0.00310 0.00373 -0.02443 -0.02051 1.97231 A29 1.84535 0.00059 -0.00094 0.01248 0.01136 1.85671 A30 1.80637 0.00030 -0.00135 -0.00073 -0.00194 1.80443 A31 1.87748 0.00122 -0.00200 0.00645 0.00445 1.88193 A32 1.87706 -0.00042 -0.00307 -0.00326 -0.00634 1.87072 A33 1.94544 -0.00066 -0.00012 -0.00221 -0.00235 1.94308 A34 1.94628 -0.00062 0.00281 -0.00645 -0.00368 1.94260 A35 1.95049 -0.00002 0.00354 0.00206 0.00559 1.95608 A36 1.86655 0.00044 -0.00123 0.00295 0.00165 1.86821 A37 2.21609 -0.00505 -0.00202 -0.02460 -0.02663 2.18947 A38 1.89283 0.00085 0.00320 0.00593 0.00912 1.90195 A39 1.88806 -0.00028 0.00259 -0.00173 0.00086 1.88892 A40 1.89130 -0.00005 0.00288 0.00001 0.00290 1.89420 A41 2.00308 -0.00035 -0.00191 -0.00710 -0.00945 1.99363 A42 1.87403 0.00002 0.00253 0.00057 0.00310 1.87714 A43 1.98060 -0.00057 0.00284 -0.00393 -0.00101 1.97959 A44 1.75078 0.00206 -0.00873 0.01337 0.00449 1.75527 A45 1.81687 -0.00227 -0.00470 -0.01165 -0.01657 1.80030 A46 2.02277 -0.00091 0.00604 -0.00343 0.00258 2.02535 A47 2.01413 0.00053 0.00541 0.00014 0.00547 2.01960 A48 1.84905 0.00125 -0.00321 0.00660 0.00309 1.85214 A49 2.01151 -0.00080 -0.00888 -0.00967 -0.01855 1.99297 A50 2.02495 -0.00189 -0.00827 -0.01744 -0.02571 1.99924 D1 3.12900 0.00171 -0.00679 0.05580 0.04911 -3.10507 D2 -1.02622 0.00220 -0.00802 0.07323 0.06525 -0.96097 D3 1.08830 0.00168 -0.00327 0.05809 0.05488 1.14318 D4 -1.04173 -0.00150 -0.00555 0.01407 0.00864 -1.03309 D5 1.08624 -0.00101 -0.00678 0.03150 0.02477 1.11102 D6 -3.08242 -0.00153 -0.00203 0.01636 0.01440 -3.06802 D7 1.08757 -0.00029 -0.00281 0.03278 0.03011 1.11768 D8 -3.06764 0.00020 -0.00404 0.05021 0.04625 -3.02140 D9 -0.95312 -0.00031 0.00071 0.03507 0.03588 -0.91725 D10 -3.08843 -0.00081 0.00243 -0.01733 -0.01484 -3.10327 D11 1.07366 -0.00040 0.00188 -0.00054 0.00118 1.07484 D12 -1.03900 0.00092 0.00083 0.00789 0.00882 -1.03018 D13 1.10328 0.00105 -0.00224 0.02989 0.02766 1.13094 D14 -3.08779 0.00089 -0.00739 0.01039 0.00312 -3.08467 D15 -1.00462 -0.00027 -0.00683 0.00475 -0.00193 -1.00655 D16 0.90569 0.00005 0.00392 -0.06259 -0.05861 0.84707 D17 -1.16524 -0.00067 0.00812 -0.08808 -0.07991 -1.24515 D18 2.97896 0.00030 0.00017 -0.06013 -0.05999 2.91897 D19 -1.16849 -0.00049 0.00785 -0.08253 -0.07462 -1.24311 D20 3.04377 -0.00121 0.01204 -0.10802 -0.09592 2.94785 D21 0.90478 -0.00023 0.00410 -0.08006 -0.07600 0.82878 D22 2.94941 -0.00018 0.00045 -0.06906 -0.06856 2.88085 D23 0.87849 -0.00090 0.00465 -0.09456 -0.08985 0.78864 D24 -1.26050 0.00008 -0.00330 -0.06660 -0.06993 -1.33044 D25 -2.95391 0.00110 0.01493 0.07501 0.09005 -2.86386 D26 -0.87815 0.00075 0.01156 0.09485 0.10622 -0.77194 D27 1.25178 0.00111 0.01482 0.08739 0.10228 1.35406 D28 -0.79288 0.00030 0.00071 0.06190 0.06267 -0.73021 D29 1.35594 0.00044 0.00380 0.07149 0.07527 1.43122 D30 -2.86517 0.00005 0.00637 0.05520 0.06161 -2.80356 D31 1.32514 0.00055 -0.00176 0.08082 0.07915 1.40428 D32 -2.80923 0.00069 0.00133 0.09042 0.09175 -2.71748 D33 -0.74715 0.00030 0.00390 0.07413 0.07808 -0.66907 D34 -2.88516 0.00006 0.00265 0.06189 0.06467 -2.82049 D35 -0.73634 0.00020 0.00574 0.07149 0.07727 -0.65907 D36 1.32574 -0.00019 0.00831 0.05520 0.06360 1.38934 D37 -0.98337 -0.00007 -0.00355 0.01315 0.00926 -0.97412 D38 -3.11974 0.00027 -0.00058 -0.01125 -0.01160 -3.13134 D39 1.13537 -0.00024 0.00094 -0.00573 -0.00469 1.13068 D40 -1.49404 0.00150 -0.00893 0.00412 -0.00480 -1.49884 D41 0.77925 -0.00034 -0.00507 -0.02091 -0.02607 0.75318 D42 2.76201 0.00001 -0.00443 -0.02039 -0.02486 2.73715 D43 2.71294 0.00074 -0.00814 -0.01072 -0.01880 2.69414 D44 -1.29696 -0.00110 -0.00428 -0.03575 -0.04007 -1.33703 D45 0.68580 -0.00075 -0.00364 -0.03523 -0.03886 0.64694 D46 0.56201 0.00157 -0.01564 0.01462 -0.00099 0.56101 D47 2.83530 -0.00027 -0.01178 -0.01041 -0.02227 2.81303 D48 -1.46513 0.00008 -0.01114 -0.00989 -0.02106 -1.48619 D49 -3.07632 0.00050 0.00613 0.03431 0.04069 -3.03563 D50 -0.93369 0.00056 0.00654 0.05313 0.05929 -0.87440 D51 1.19288 0.00031 0.00977 0.03607 0.04596 1.23884 D52 -3.02901 0.00013 0.01078 0.02762 0.03823 -2.99078 D53 -0.93048 -0.00017 0.01126 0.02173 0.03283 -0.89765 D54 1.11023 -0.00025 0.00778 0.02212 0.02975 1.13998 D55 0.99671 -0.00002 0.00676 0.04103 0.04787 1.04458 D56 3.09524 -0.00032 0.00724 0.03515 0.04247 3.13771 D57 -1.14723 -0.00040 0.00376 0.03553 0.03939 -1.10785 D58 -0.97719 0.00080 0.00708 0.04648 0.05363 -0.92356 D59 1.12134 0.00050 0.00756 0.04060 0.04822 1.16956 D60 -3.12113 0.00042 0.00408 0.04098 0.04514 -3.07599 D61 -0.95130 -0.00002 0.00751 -0.02349 -0.01595 -0.96725 D62 1.30353 0.00082 0.00634 -0.02999 -0.02349 1.28003 D63 -2.98266 0.00025 0.00617 -0.02698 -0.02065 -3.00331 D64 -3.08028 -0.00010 -0.00456 -0.00736 -0.01195 -3.09223 D65 1.14874 0.00002 -0.00123 -0.00371 -0.00490 1.14384 D66 -0.93946 -0.00011 -0.00381 -0.00446 -0.00829 -0.94774 D67 2.92391 -0.00083 -0.00997 -0.02372 -0.03371 2.89019 D68 0.75506 -0.00078 -0.01316 -0.02624 -0.03922 0.71584 D69 -1.15581 -0.00216 -0.00472 -0.03444 -0.03931 -1.19511 D70 -2.84372 -0.00082 -0.00123 -0.02554 -0.02695 -2.87067 D71 1.30000 -0.00107 -0.00211 -0.02816 -0.03019 1.26980 D72 -0.95828 -0.00217 -0.01102 -0.03141 -0.04233 -1.00060 D73 2.75924 0.00277 -0.00104 0.03919 0.03825 2.79749 D74 -1.34172 0.00066 0.00257 0.02545 0.02796 -1.31376 D75 0.92158 0.00092 0.01184 0.02658 0.03837 0.95995 Item Value Threshold Converged? Maximum Force 0.014695 0.002500 NO RMS Force 0.001926 0.001667 NO Maximum Displacement 0.326394 0.010000 NO RMS Displacement 0.062773 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530875 0.000000 3 C 2.496339 1.549481 0.000000 4 C 2.885480 2.577602 1.540299 0.000000 5 C 2.371675 2.932594 2.574842 1.549667 0.000000 6 C 3.055876 3.847242 3.348459 2.563339 1.533529 7 O 1.417160 2.384371 3.736621 4.204604 3.590117 8 O 2.377613 1.404818 2.466161 3.132336 3.531557 9 O 3.017402 2.454156 1.427474 2.382136 3.127183 10 O 3.680774 3.124673 2.359795 1.419536 2.475505 11 O 1.400456 2.421432 2.877427 2.473936 1.423778 12 O 3.639900 4.788416 4.603591 3.778072 2.389016 13 P 2.685424 3.945155 5.172290 5.406985 4.419785 14 O 3.905544 4.906124 6.296514 6.707898 5.837840 15 O 2.919173 4.329165 5.249310 5.460603 4.363956 16 O 3.204581 4.515466 5.535497 5.330675 4.119233 17 H 1.096975 2.162793 2.755706 3.218346 2.639398 18 H 2.146949 1.107222 2.164516 3.496390 3.890108 19 H 3.441859 2.171722 1.102050 2.139740 3.475556 20 H 3.764531 3.473923 2.138116 1.102099 2.163753 21 H 3.247867 3.818293 3.469613 2.162593 1.097976 22 H 4.004179 4.534627 3.684517 2.700363 2.137368 23 H 2.841334 3.580279 3.140663 2.872126 2.186171 24 H 3.215713 1.948675 2.533203 3.283668 4.045756 25 H 3.324850 2.582427 1.960858 3.235589 3.962736 26 H 4.215157 3.926454 3.216678 1.956493 2.574824 27 H 4.316305 5.465668 5.216958 4.490332 3.231516 28 H 3.797852 5.255275 6.103463 6.172984 4.939871 29 H 4.010067 5.400650 6.337677 6.031356 4.691561 6 7 8 9 10 6 C 0.000000 7 O 4.266159 0.000000 8 O 4.778666 2.704062 0.000000 9 O 3.224564 4.291323 3.694248 0.000000 10 O 3.779710 4.764232 3.039161 3.548464 0.000000 11 O 2.466875 2.284085 2.840917 3.592505 3.106959 12 O 1.421582 4.517647 5.588123 4.548864 4.801068 13 P 4.805480 1.602710 4.230070 5.565751 6.015449 14 O 6.260875 2.573192 5.005675 6.700125 7.217351 15 O 4.205961 2.485159 5.058044 5.234193 6.391248 16 O 4.650465 2.520900 4.557753 6.127055 5.741203 17 H 2.731687 2.049469 3.323878 2.716779 4.309872 18 H 4.555528 2.658586 2.081829 2.584093 4.114845 19 H 4.341478 4.532374 2.639497 2.082863 2.396579 20 H 2.596505 5.148368 4.161522 2.423547 2.076057 21 H 2.122977 4.271304 4.118641 4.141646 2.570887 22 H 1.103168 5.290620 5.440844 3.448567 3.852878 23 H 1.097113 4.055968 4.747306 2.631201 4.242958 24 H 5.314941 3.651030 0.968881 3.820344 2.939084 25 H 4.061885 4.400164 3.832761 0.970063 4.266643 26 H 3.838995 5.258998 3.787258 4.288766 0.968840 27 H 1.946583 5.168144 6.388445 4.917740 5.613177 28 H 4.623442 3.368374 5.949479 6.044439 7.107830 29 H 5.007153 3.390631 5.513445 6.827516 6.494990 11 12 13 14 15 11 O 0.000000 12 O 2.853744 0.000000 13 P 3.096168 4.576522 0.000000 14 O 4.473418 6.024544 1.474439 0.000000 15 O 3.383046 3.860095 1.627938 2.632849 0.000000 16 O 2.862540 4.147297 1.615083 2.617044 2.592042 17 H 2.065357 3.328709 2.941793 4.168930 2.552581 18 H 3.349226 5.497820 4.179213 4.919386 4.460053 19 H 3.801376 5.627039 6.054474 7.074997 6.265302 20 H 3.373812 3.921387 6.283521 7.625385 6.118249 21 H 1.989104 2.532397 4.919320 6.330249 4.990531 22 H 3.380417 2.092212 5.902923 7.358178 5.286185 23 H 2.785851 2.096867 4.659230 6.039702 3.855752 24 H 3.618507 6.260149 5.193267 5.922080 5.979849 25 H 4.188856 5.310257 5.714941 6.692205 5.397520 26 H 3.344172 4.683162 6.340281 7.593171 6.707517 27 H 3.722649 0.968461 5.109789 6.506071 4.119797 28 H 4.041087 3.991589 2.211983 2.998952 0.972361 29 H 3.582905 4.239528 2.203993 3.002921 2.783287 16 17 18 19 20 16 O 0.000000 17 H 3.669230 0.000000 18 H 5.083250 2.422940 0.000000 19 H 6.412247 3.796801 2.592323 0.000000 20 H 6.214150 3.845949 4.239619 2.565528 0.000000 21 H 4.253644 3.634170 4.849113 4.214341 2.647656 22 H 5.686404 3.693300 5.245597 4.523677 2.287711 23 H 4.872301 2.172581 4.048610 4.180977 2.888835 24 H 5.502780 4.067173 2.450712 2.281720 4.208733 25 H 6.497202 2.975166 2.287536 2.358903 3.355232 26 H 5.825485 4.834529 4.968152 3.344268 2.395375 27 H 4.814759 3.796012 6.059186 6.251166 4.471052 28 H 2.798735 3.411643 5.426234 7.144835 6.774414 29 H 0.971968 4.310087 5.951150 7.259997 6.835950 21 22 23 24 25 21 H 0.000000 22 H 2.461369 0.000000 23 H 3.054547 1.769177 0.000000 24 H 4.590044 5.830434 5.287003 0.000000 25 H 5.007056 4.361063 3.330561 3.907572 0.000000 26 H 2.253977 3.803388 4.518682 3.770473 5.086866 27 H 3.439404 2.365110 2.304429 7.053409 5.632293 28 H 5.439951 5.668949 4.359707 6.883009 6.255123 29 H 4.726975 6.018468 5.269074 6.455910 7.227805 26 27 28 29 26 H 0.000000 27 H 5.516703 0.000000 28 H 7.330364 4.117829 0.000000 29 H 6.490958 4.791500 2.640882 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056234 -0.463766 0.352027 2 6 0 -0.968437 -1.593439 0.484190 3 6 0 -2.371226 -0.958893 0.658619 4 6 0 -2.669168 0.141236 -0.377464 5 6 0 -1.458191 1.074557 -0.630279 6 6 0 -1.387651 2.229372 0.376269 7 8 0 1.328645 -1.052091 0.144221 8 8 0 -0.869903 -2.407559 -0.656429 9 8 0 -2.503477 -0.356801 1.946127 10 8 0 -3.095411 -0.539669 -1.547836 11 8 0 -0.232223 0.359494 -0.743561 12 8 0 -0.375574 3.126735 -0.061153 13 15 0 2.710186 -0.252438 0.000769 14 8 0 3.901088 -1.112274 0.128854 15 8 0 2.519961 0.881444 1.153292 16 8 0 2.546909 0.512590 -1.412230 17 1 0 0.088058 0.116676 1.282311 18 1 0 -0.732722 -2.159648 1.406029 19 1 0 -3.134670 -1.742316 0.524769 20 1 0 -3.492874 0.749473 0.030185 21 1 0 -1.577096 1.533709 -1.620527 22 1 0 -2.377939 2.715415 0.384606 23 1 0 -1.201383 1.861723 1.393026 24 1 0 -1.660026 -2.965282 -0.714596 25 1 0 -2.310739 -1.030205 2.617246 26 1 0 -3.202460 0.108859 -2.259595 27 1 0 -0.303311 3.830364 0.600362 28 1 0 3.141104 1.626485 1.085587 29 1 0 3.141785 1.271962 -1.531390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7287853 0.3444202 0.2907370 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1497.9376450455 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.82231044 A.U. after 12 cycles Convg = 0.6133D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003099368 RMS 0.000874854 Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.25D-01 RLast= 4.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00453 0.00637 0.00981 0.01218 Eigenvalues --- 0.01306 0.01320 0.01359 0.02458 0.02995 Eigenvalues --- 0.03368 0.03955 0.04480 0.04638 0.04781 Eigenvalues --- 0.04852 0.05198 0.05317 0.05449 0.05480 Eigenvalues --- 0.05669 0.06001 0.06148 0.06566 0.06678 Eigenvalues --- 0.06992 0.07182 0.07324 0.09426 0.10348 Eigenvalues --- 0.11037 0.11061 0.13610 0.14067 0.14798 Eigenvalues --- 0.14978 0.15135 0.15988 0.16000 0.16000 Eigenvalues --- 0.16003 0.16079 0.16688 0.16869 0.17530 Eigenvalues --- 0.18936 0.19796 0.20974 0.21695 0.22009 Eigenvalues --- 0.22302 0.24462 0.25609 0.26445 0.26930 Eigenvalues --- 0.27380 0.28481 0.34150 0.34374 0.34396 Eigenvalues --- 0.34410 0.34499 0.34738 0.34920 0.37354 Eigenvalues --- 0.38821 0.41069 0.41199 0.41283 0.41660 Eigenvalues --- 0.50574 0.51210 0.51364 0.51415 0.51547 Eigenvalues --- 0.61607 0.77009 0.80750 0.91242 0.98790 Eigenvalues --- 1.028921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.669 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.81023 0.34639 -0.25950 0.10288 Cosine: 0.940 > 0.710 Length: 0.997 GDIIS step was calculated using 4 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05363748 RMS(Int)= 0.00122212 Iteration 2 RMS(Cart)= 0.00160682 RMS(Int)= 0.00010263 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00010262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89293 -0.00073 -0.00162 0.00282 0.00124 2.89418 R2 2.67804 0.00089 0.00439 0.00303 0.00742 2.68546 R3 2.64648 0.00192 -0.00081 0.00227 0.00161 2.64808 R4 2.07298 -0.00033 -0.00077 0.00042 -0.00034 2.07264 R5 2.92809 -0.00103 -0.00181 -0.00294 -0.00483 2.92326 R6 2.65472 0.00068 -0.00417 0.00597 0.00180 2.65652 R7 2.09235 -0.00031 0.00104 -0.00141 -0.00037 2.09197 R8 2.91074 -0.00179 -0.00352 0.00070 -0.00297 2.90777 R9 2.69754 -0.00053 -0.00051 -0.00206 -0.00257 2.69496 R10 2.08257 -0.00007 0.00048 -0.00023 0.00025 2.08283 R11 2.92845 -0.00086 -0.00137 0.00101 -0.00039 2.92806 R12 2.68254 0.00110 -0.00138 0.00251 0.00113 2.68366 R13 2.08267 -0.00033 0.00086 -0.00184 -0.00098 2.08168 R14 2.89795 0.00045 -0.00261 0.00674 0.00413 2.90208 R15 2.69055 0.00145 0.00214 -0.00027 0.00197 2.69252 R16 2.07487 -0.00029 0.00021 -0.00053 -0.00032 2.07456 R17 2.68640 -0.00051 -0.00143 -0.00021 -0.00164 2.68476 R18 2.08468 -0.00036 0.00104 -0.00187 -0.00083 2.08386 R19 2.07324 0.00015 -0.00001 0.00134 0.00133 2.07458 R20 3.02868 -0.00183 0.00666 0.00211 0.00878 3.03746 R21 1.83092 0.00033 -0.00078 0.00143 0.00065 1.83157 R22 1.83315 0.00006 -0.00054 0.00079 0.00024 1.83340 R23 1.83084 0.00030 -0.00069 0.00128 0.00060 1.83144 R24 1.83013 0.00035 -0.00060 0.00115 0.00054 1.83067 R25 2.78629 -0.00213 0.00073 -0.00278 -0.00205 2.78424 R26 3.07636 0.00195 0.00704 0.01339 0.02044 3.09679 R27 3.05207 0.00137 0.00643 0.01122 0.01765 3.06971 R28 1.83750 -0.00310 0.00404 -0.00257 0.00147 1.83896 R29 1.83675 -0.00263 0.00401 -0.00205 0.00195 1.83871 A1 1.88313 0.00074 -0.00480 0.00748 0.00281 1.88594 A2 1.94278 -0.00128 0.00110 -0.00130 -0.00025 1.94253 A3 1.91417 -0.00095 -0.00214 -0.00052 -0.00270 1.91147 A4 1.89048 0.00151 0.01160 -0.01734 -0.00560 1.88488 A5 1.89438 -0.00054 -0.00499 0.00861 0.00361 1.89799 A6 1.93731 0.00056 -0.00106 0.00330 0.00225 1.93955 A7 1.88966 0.00076 -0.00255 -0.00725 -0.01010 1.87957 A8 1.88662 0.00053 -0.00355 0.00800 0.00451 1.89113 A9 1.88257 -0.00059 0.00143 -0.00261 -0.00105 1.88151 A10 1.97385 -0.00141 -0.00095 -0.00160 -0.00243 1.97141 A11 1.88434 0.00016 -0.00019 0.00315 0.00308 1.88742 A12 1.94411 0.00058 0.00560 -0.00006 0.00545 1.94957 A13 1.97348 0.00058 -0.00380 -0.01110 -0.01543 1.95806 A14 1.93707 0.00022 -0.00067 0.00371 0.00321 1.94028 A15 1.89903 -0.00069 0.00225 -0.00216 0.00018 1.89921 A16 1.86243 -0.00070 -0.00355 0.00391 0.00051 1.86294 A17 1.86715 -0.00047 -0.00132 0.00127 0.00007 1.86722 A18 1.92325 0.00108 0.00722 0.00465 0.01176 1.93501 A19 1.97006 0.00028 -0.00291 -0.00887 -0.01230 1.95776 A20 1.84426 -0.00079 -0.00260 -0.00237 -0.00490 1.83936 A21 1.86496 -0.00002 -0.00266 0.00649 0.00403 1.86899 A22 1.97037 -0.00006 0.00294 -0.00410 -0.00110 1.96927 A23 1.88810 -0.00018 -0.00089 0.00669 0.00600 1.89410 A24 1.92332 0.00080 0.00597 0.00267 0.00856 1.93187 A25 1.96319 -0.00010 -0.00645 0.00871 0.00230 1.96549 A26 1.96425 -0.00083 0.00348 -0.00890 -0.00563 1.95862 A27 1.89059 0.00033 -0.00058 0.00489 0.00433 1.89491 A28 1.97231 0.00079 0.00797 -0.01608 -0.00806 1.96425 A29 1.85671 -0.00032 -0.00431 0.01081 0.00646 1.86317 A30 1.80443 0.00017 -0.00049 0.00237 0.00196 1.80639 A31 1.88193 -0.00029 -0.00230 0.00304 0.00075 1.88268 A32 1.87072 0.00106 -0.00056 0.00471 0.00416 1.87488 A33 1.94308 -0.00028 0.00071 -0.00579 -0.00507 1.93801 A34 1.94260 -0.00009 0.00334 -0.00351 -0.00015 1.94245 A35 1.95608 -0.00011 0.00032 -0.00008 0.00024 1.95632 A36 1.86821 -0.00023 -0.00155 0.00169 0.00018 1.86838 A37 2.18947 -0.00080 0.00323 -0.02002 -0.01679 2.17268 A38 1.90195 -0.00128 0.00078 -0.00191 -0.00113 1.90082 A39 1.88892 -0.00082 0.00226 -0.00593 -0.00367 1.88526 A40 1.89420 -0.00026 0.00219 -0.00198 0.00021 1.89441 A41 1.99363 0.00102 0.00174 0.00284 0.00438 1.99801 A42 1.87714 -0.00056 0.00193 -0.00323 -0.00130 1.87584 A43 1.97959 0.00006 0.00229 -0.00186 0.00040 1.97999 A44 1.75527 0.00050 -0.00687 0.01022 0.00341 1.75868 A45 1.80030 0.00131 0.00071 -0.00486 -0.00406 1.79624 A46 2.02535 -0.00100 0.00353 -0.00653 -0.00297 2.02237 A47 2.01960 -0.00086 0.00202 -0.00173 0.00033 2.01992 A48 1.85214 0.00042 -0.00355 0.00662 0.00323 1.85537 A49 1.99297 -0.00074 -0.00504 -0.00814 -0.01318 1.97978 A50 1.99924 -0.00109 -0.00325 -0.01541 -0.01866 1.98058 D1 -3.10507 -0.00047 -0.01752 0.01017 -0.00730 -3.11237 D2 -0.96097 -0.00140 -0.02226 0.00869 -0.01360 -0.97457 D3 1.14318 -0.00074 -0.01678 0.01167 -0.00509 1.13809 D4 -1.03309 0.00110 -0.00550 -0.00711 -0.01253 -1.04562 D5 1.11102 0.00017 -0.01024 -0.00859 -0.01884 1.09218 D6 -3.06802 0.00083 -0.00476 -0.00562 -0.01033 -3.07835 D7 1.11768 0.00028 -0.00759 -0.00418 -0.01174 1.10595 D8 -3.02140 -0.00065 -0.01233 -0.00566 -0.01804 -3.03943 D9 -0.91725 0.00001 -0.00685 -0.00268 -0.00953 -0.92678 D10 -3.10327 0.00061 0.00793 0.00086 0.00864 -3.09463 D11 1.07484 0.00085 0.00239 0.00802 0.01053 1.08537 D12 -1.03018 -0.00040 -0.00020 0.00919 0.00901 -1.02117 D13 1.13094 -0.00114 -0.01123 -0.00684 -0.01815 1.11279 D14 -3.08467 -0.00004 -0.00903 -0.00926 -0.01834 -3.10301 D15 -1.00655 0.00058 -0.00850 -0.00758 -0.01610 -1.02265 D16 0.84707 0.00081 0.01732 0.03794 0.05517 0.90224 D17 -1.24515 0.00115 0.02488 0.03791 0.06278 -1.18237 D18 2.91897 0.00012 0.01482 0.03118 0.04592 2.96489 D19 -1.24311 0.00051 0.02403 0.03385 0.05784 -1.18527 D20 2.94785 0.00085 0.03158 0.03381 0.06545 3.01330 D21 0.82878 -0.00018 0.02152 0.02709 0.04859 0.87737 D22 2.88085 0.00060 0.01763 0.03272 0.05025 2.93111 D23 0.78864 0.00094 0.02518 0.03268 0.05786 0.84649 D24 -1.33044 -0.00009 0.01512 0.02596 0.04100 -1.28943 D25 -2.86386 0.00071 -0.00078 0.11042 0.10982 -2.75404 D26 -0.77194 0.00114 -0.00690 0.10578 0.09874 -0.67320 D27 1.35406 0.00076 -0.00357 0.10868 0.10507 1.45913 D28 -0.73021 -0.00077 -0.01487 -0.05336 -0.06821 -0.79842 D29 1.43122 -0.00122 -0.01477 -0.06565 -0.08039 1.35083 D30 -2.80356 -0.00070 -0.01046 -0.06067 -0.07106 -2.87462 D31 1.40428 -0.00062 -0.02042 -0.05293 -0.07338 1.33090 D32 -2.71748 -0.00107 -0.02031 -0.06522 -0.08556 -2.80304 D33 -0.66907 -0.00055 -0.01600 -0.06024 -0.07623 -0.74530 D34 -2.82049 0.00004 -0.01451 -0.04492 -0.05942 -2.87992 D35 -0.65907 -0.00041 -0.01440 -0.05721 -0.07160 -0.73067 D36 1.38934 0.00012 -0.01009 -0.05223 -0.06227 1.32707 D37 -0.97412 0.00025 -0.00536 0.00276 -0.00284 -0.97696 D38 -3.13134 -0.00014 0.00199 0.01161 0.01389 -3.11745 D39 1.13068 0.00025 0.00191 0.00556 0.00743 1.13811 D40 -1.49884 -0.00032 -0.00722 0.05901 0.05177 -1.44707 D41 0.75318 -0.00003 0.00129 0.03652 0.03776 0.79094 D42 2.73715 -0.00008 0.00219 0.03748 0.03964 2.77679 D43 2.69414 0.00055 -0.00384 0.07155 0.06772 2.76186 D44 -1.33703 0.00084 0.00466 0.04906 0.05371 -1.28331 D45 0.64694 0.00080 0.00556 0.05002 0.05559 0.70253 D46 0.56101 -0.00030 -0.01278 0.06611 0.05329 0.61430 D47 2.81303 -0.00001 -0.00427 0.04362 0.03928 2.85231 D48 -1.48619 -0.00005 -0.00337 0.04459 0.04116 -1.44503 D49 -3.03563 0.00049 -0.00005 0.05978 0.05996 -2.97567 D50 -0.87440 0.00025 -0.00367 0.04448 0.04062 -0.83378 D51 1.23884 0.00055 0.00163 0.05218 0.05377 1.29261 D52 -2.99078 -0.00069 -0.00411 -0.03989 -0.04408 -3.03486 D53 -0.89765 -0.00037 -0.00166 -0.03981 -0.04155 -0.93920 D54 1.13998 -0.00017 -0.00341 -0.03814 -0.04164 1.09834 D55 1.04458 -0.00013 -0.01028 -0.02111 -0.03131 1.01327 D56 3.13771 0.00018 -0.00783 -0.02103 -0.02878 3.10893 D57 -1.10785 0.00038 -0.00958 -0.01935 -0.02887 -1.13671 D58 -0.92356 -0.00055 -0.01111 -0.02226 -0.03337 -0.95693 D59 1.16956 -0.00023 -0.00866 -0.02218 -0.03084 1.13873 D60 -3.07599 -0.00003 -0.01041 -0.02051 -0.03093 -3.10692 D61 -0.96725 0.00029 0.01232 -0.00731 0.00501 -0.96223 D62 1.28003 0.00011 0.01338 -0.01702 -0.00360 1.27643 D63 -3.00331 0.00020 0.01167 -0.01025 0.00143 -3.00188 D64 -3.09223 0.00056 -0.00166 0.00137 -0.00029 -3.09252 D65 1.14384 -0.00049 -0.00149 -0.00419 -0.00570 1.13814 D66 -0.94774 -0.00006 -0.00214 -0.00386 -0.00599 -0.95373 D67 2.89019 -0.00168 -0.00432 -0.03657 -0.04088 2.84931 D68 0.71584 -0.00083 -0.00524 -0.03439 -0.03973 0.67611 D69 -1.19511 -0.00180 0.00009 -0.04327 -0.04309 -1.23821 D70 -2.87067 -0.00186 0.00150 -0.03594 -0.03436 -2.90503 D71 1.26980 -0.00175 0.00170 -0.03731 -0.03564 1.23416 D72 -1.00060 -0.00015 -0.00093 -0.03562 -0.03659 -1.03719 D73 2.79749 0.00176 -0.00565 0.04836 0.04266 2.84015 D74 -1.31376 0.00229 -0.00101 0.04133 0.04035 -1.27341 D75 0.95995 0.00061 0.00251 0.03687 0.03939 0.99934 Item Value Threshold Converged? Maximum Force 0.003099 0.002500 NO RMS Force 0.000875 0.001667 YES Maximum Displacement 0.272699 0.010000 NO RMS Displacement 0.053640 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531532 0.000000 3 C 2.485657 1.546925 0.000000 4 C 2.882310 2.560958 1.538727 0.000000 5 C 2.376616 2.928054 2.562812 1.549462 0.000000 6 C 3.052621 3.831651 3.308114 2.566951 1.535713 7 O 1.421085 2.390453 3.733898 4.197327 3.594345 8 O 2.382785 1.405768 2.462784 3.079108 3.505940 9 O 2.969052 2.453602 1.426113 2.380230 3.068380 10 O 3.628806 3.052767 2.354602 1.420134 2.474917 11 O 1.401306 2.422467 2.872354 2.469967 1.424820 12 O 3.604989 4.753222 4.555257 3.783151 2.390780 13 P 2.681352 3.950012 5.159901 5.395571 4.414561 14 O 3.901359 4.917522 6.290286 6.701364 5.836939 15 O 2.899966 4.320771 5.205651 5.426366 4.325615 16 O 3.220098 4.527623 5.540784 5.332761 4.134032 17 H 1.096794 2.161260 2.735422 3.229389 2.653934 18 H 2.146586 1.107025 2.164455 3.490352 3.892419 19 H 3.438191 2.169710 1.102184 2.138526 3.474512 20 H 3.782821 3.472136 2.139428 1.101579 2.167682 21 H 3.252319 3.816958 3.468899 2.165518 1.097808 22 H 4.013522 4.538274 3.671774 2.726857 2.142093 23 H 2.843088 3.552502 3.065936 2.853210 2.184992 24 H 3.204858 1.949018 2.494889 3.148846 3.948614 25 H 3.265116 2.581321 1.957288 3.232160 3.905566 26 H 4.137448 3.838133 3.209252 1.957386 2.558629 27 H 4.283471 5.428249 5.159807 4.494283 3.233131 28 H 3.792382 5.255528 6.073390 6.159187 4.924346 29 H 4.033627 5.419856 6.353385 6.053266 4.726923 6 7 8 9 10 6 C 0.000000 7 O 4.270977 0.000000 8 O 4.751856 2.722453 0.000000 9 O 3.116142 4.257913 3.697543 0.000000 10 O 3.796191 4.692176 2.905076 3.560771 0.000000 11 O 2.462983 2.283327 2.836633 3.534976 3.072448 12 O 1.420715 4.487182 5.553743 4.418099 4.823721 13 P 4.798803 1.607354 4.256671 5.503083 5.950695 14 O 6.248480 2.576591 5.056995 6.642055 7.157400 15 O 4.159695 2.500614 5.068916 5.130483 6.318299 16 O 4.679831 2.527781 4.571032 6.081796 5.689588 17 H 2.736187 2.055309 3.327428 2.647830 4.280844 18 H 4.548155 2.660895 2.086290 2.610185 4.048251 19 H 4.301441 4.538626 2.653935 2.090083 2.417158 20 H 2.623080 5.162787 4.109909 2.455051 2.082209 21 H 2.129659 4.271881 4.094200 4.091595 2.592309 22 H 1.102730 5.302683 5.423243 3.383646 3.906837 23 H 1.097819 4.076548 4.714558 2.477631 4.226240 24 H 5.223373 3.678344 0.969226 3.818783 2.706818 25 H 3.948353 4.356889 3.853542 0.970193 4.274067 26 H 3.868506 5.147783 3.620845 4.301491 0.969155 27 H 1.945153 5.142562 6.353751 4.773893 5.637440 28 H 4.605671 3.382620 5.965309 5.949947 7.057345 29 H 5.062616 3.397746 5.530551 6.788495 6.467464 11 12 13 14 15 11 O 0.000000 12 O 2.831440 0.000000 13 P 3.086092 4.528171 0.000000 14 O 4.471562 5.968481 1.473356 0.000000 15 O 3.342901 3.755742 1.638751 2.638855 0.000000 16 O 2.871920 4.154459 1.624423 2.624464 2.611320 17 H 2.067514 3.288774 2.932309 4.146880 2.526137 18 H 3.349907 5.461775 4.182118 4.921349 4.463987 19 H 3.814445 5.588276 6.055663 7.085347 6.228599 20 H 3.378880 3.951166 6.293185 7.637082 6.110829 21 H 1.991357 2.555613 4.910089 6.329750 4.945097 22 H 3.380059 2.091015 5.896092 7.347382 5.239417 23 H 2.788992 2.096822 4.679360 6.047336 3.849916 24 H 3.566601 6.168494 5.224673 6.000216 5.985893 25 H 4.128837 5.162191 5.639473 6.619793 5.278277 26 H 3.272055 4.718501 6.232195 7.487463 6.603666 27 H 3.703924 0.968749 5.067081 6.448576 4.020846 28 H 4.020274 3.917379 2.213796 2.982385 0.973137 29 H 3.605971 4.277570 2.201117 2.982580 2.804193 16 17 18 19 20 16 O 0.000000 17 H 3.691993 0.000000 18 H 5.093199 2.423414 0.000000 19 H 6.434854 3.773038 2.575870 0.000000 20 H 6.231786 3.889315 4.256479 2.540757 0.000000 21 H 4.259876 3.646264 4.852019 4.232242 2.638088 22 H 5.705415 3.713339 5.261451 4.506442 2.337516 23 H 4.930603 2.187482 4.031070 4.094517 2.899712 24 H 5.497044 4.057669 2.494404 2.268108 4.067223 25 H 6.443494 2.879361 2.311700 2.367365 3.381493 26 H 5.720570 4.793224 4.888909 3.367139 2.422801 27 H 4.833032 3.756466 6.020706 6.196686 4.504091 28 H 2.823337 3.403403 5.434011 7.120486 6.788793 29 H 0.973002 4.343450 5.966455 7.291345 6.876896 21 22 23 24 25 21 H 0.000000 22 H 2.459318 0.000000 23 H 3.058360 1.769507 0.000000 24 H 4.484167 5.740406 5.198516 0.000000 25 H 4.959392 4.290902 3.169844 3.954948 0.000000 26 H 2.253943 3.882119 4.519709 3.511966 5.093474 27 H 3.459240 2.361023 2.305271 6.962979 5.464522 28 H 5.416193 5.644975 4.385505 6.890174 6.140507 29 H 4.754862 6.060874 5.355324 6.451719 7.175331 26 27 28 29 26 H 0.000000 27 H 5.562143 0.000000 28 H 7.250680 4.048636 0.000000 29 H 6.415200 4.842649 2.669504 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049386 -0.459380 0.367257 2 6 0 -0.989463 -1.572461 0.532882 3 6 0 -2.372413 -0.902255 0.709664 4 6 0 -2.667430 0.122783 -0.399363 5 6 0 -1.459975 1.055351 -0.669915 6 6 0 -1.390295 2.231910 0.314601 7 8 0 1.317875 -1.067289 0.165109 8 8 0 -0.925760 -2.408844 -0.595210 9 8 0 -2.450036 -0.200538 1.948763 10 8 0 -3.035071 -0.646274 -1.535221 11 8 0 -0.232006 0.337246 -0.750716 12 8 0 -0.342026 3.092621 -0.108176 13 15 0 2.699087 -0.260362 0.007917 14 8 0 3.894018 -1.100705 0.199596 15 8 0 2.481860 0.935331 1.107297 16 8 0 2.550834 0.431916 -1.454110 17 1 0 0.089365 0.143720 1.282479 18 1 0 -0.751220 -2.121991 1.463881 19 1 0 -3.153589 -1.677333 0.647787 20 1 0 -3.514160 0.737532 -0.054968 21 1 0 -1.570241 1.488067 -1.672801 22 1 0 -2.365985 2.744942 0.285592 23 1 0 -1.243646 1.877065 1.343088 24 1 0 -1.767404 -2.881252 -0.683896 25 1 0 -2.244896 -0.826210 2.661312 26 1 0 -3.085194 -0.057192 -2.303160 27 1 0 -0.273545 3.808364 0.541053 28 1 0 3.124749 1.660885 1.022074 29 1 0 3.173113 1.165429 -1.600604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7335064 0.3474066 0.2942775 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1501.6880758786 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.82346977 A.U. after 12 cycles Convg = 0.6075D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004751797 RMS 0.000998911 Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 4.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00237 0.00402 0.00512 0.00813 0.01212 Eigenvalues --- 0.01308 0.01324 0.01360 0.02445 0.03017 Eigenvalues --- 0.03367 0.03530 0.04552 0.04688 0.04838 Eigenvalues --- 0.04994 0.05217 0.05315 0.05478 0.05490 Eigenvalues --- 0.05843 0.05995 0.06274 0.06556 0.06653 Eigenvalues --- 0.07084 0.07227 0.07354 0.09354 0.10159 Eigenvalues --- 0.10988 0.11045 0.13599 0.14145 0.14745 Eigenvalues --- 0.15101 0.15426 0.15979 0.16000 0.16003 Eigenvalues --- 0.16040 0.16069 0.16609 0.16759 0.17326 Eigenvalues --- 0.19034 0.19752 0.20817 0.21703 0.22015 Eigenvalues --- 0.22502 0.25385 0.25895 0.26555 0.26944 Eigenvalues --- 0.27471 0.28836 0.34150 0.34374 0.34392 Eigenvalues --- 0.34408 0.34503 0.34743 0.35014 0.37639 Eigenvalues --- 0.38897 0.41054 0.41216 0.41291 0.41766 Eigenvalues --- 0.51206 0.51363 0.51410 0.51542 0.55338 Eigenvalues --- 0.73145 0.77053 0.80162 0.91085 0.98799 Eigenvalues --- 1.027621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.478 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.25910 -0.07547 -0.12772 -0.05591 Cosine: 0.967 > 0.710 Length: 0.847 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05071958 RMS(Int)= 0.00731069 Iteration 2 RMS(Cart)= 0.00726992 RMS(Int)= 0.00019093 Iteration 3 RMS(Cart)= 0.00018445 RMS(Int)= 0.00003626 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003626 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89418 -0.00033 0.00085 -0.00034 0.00053 2.89470 R2 2.68546 -0.00072 0.00735 0.00391 0.01126 2.69672 R3 2.64808 0.00209 -0.00310 0.00567 0.00259 2.65067 R4 2.07264 -0.00064 -0.00024 -0.00168 -0.00192 2.07072 R5 2.92326 0.00091 -0.00070 0.00063 -0.00008 2.92318 R6 2.65652 -0.00045 -0.00136 0.00248 0.00112 2.65764 R7 2.09197 -0.00010 0.00062 -0.00090 -0.00028 2.09169 R8 2.90777 -0.00014 0.00129 0.00064 0.00191 2.90969 R9 2.69496 -0.00050 -0.00169 -0.00330 -0.00499 2.68997 R10 2.08283 0.00005 0.00053 0.00028 0.00081 2.08364 R11 2.92806 -0.00086 0.00038 -0.00181 -0.00144 2.92662 R12 2.68366 0.00048 -0.00093 0.00260 0.00167 2.68534 R13 2.08168 0.00007 0.00007 -0.00089 -0.00082 2.08086 R14 2.90208 -0.00053 0.00122 0.00251 0.00373 2.90581 R15 2.69252 0.00164 -0.00064 0.00414 0.00351 2.69603 R16 2.07456 -0.00010 0.00022 -0.00056 -0.00034 2.07422 R17 2.68476 0.00010 -0.00145 -0.00024 -0.00169 2.68307 R18 2.08386 0.00012 0.00032 -0.00063 -0.00032 2.08354 R19 2.07458 -0.00106 0.00085 -0.00191 -0.00106 2.07352 R20 3.03746 -0.00456 0.01122 0.00053 0.01174 3.04920 R21 1.83157 -0.00016 -0.00018 0.00046 0.00028 1.83186 R22 1.83340 0.00017 -0.00014 0.00076 0.00061 1.83401 R23 1.83144 -0.00003 -0.00014 0.00065 0.00051 1.83195 R24 1.83067 -0.00002 -0.00019 0.00054 0.00036 1.83103 R25 2.78424 -0.00048 -0.00024 -0.00208 -0.00232 2.78192 R26 3.09679 -0.00475 0.01885 0.01140 0.03025 3.12705 R27 3.06971 -0.00409 0.01662 0.00984 0.02646 3.09618 R28 1.83896 -0.00349 0.00497 -0.00379 0.00118 1.84014 R29 1.83871 -0.00294 0.00507 -0.00263 0.00244 1.84115 A1 1.88594 -0.00018 -0.00367 0.00567 0.00201 1.88795 A2 1.94253 -0.00118 0.00202 -0.00516 -0.00326 1.93927 A3 1.91147 -0.00007 0.00379 -0.00648 -0.00272 1.90875 A4 1.88488 0.00208 -0.00580 0.00437 -0.00141 1.88347 A5 1.89799 -0.00074 0.00227 -0.00101 0.00129 1.89928 A6 1.93955 0.00011 0.00129 0.00295 0.00417 1.94372 A7 1.87957 0.00070 -0.00235 -0.00158 -0.00401 1.87556 A8 1.89113 -0.00048 0.00094 0.00330 0.00427 1.89541 A9 1.88151 0.00029 -0.00270 0.00325 0.00054 1.88206 A10 1.97141 0.00002 0.00135 0.00168 0.00302 1.97443 A11 1.88742 -0.00018 -0.00048 0.00107 0.00055 1.88797 A12 1.94957 -0.00029 0.00295 -0.00743 -0.00449 1.94507 A13 1.95806 0.00002 -0.00249 -0.00179 -0.00442 1.95363 A14 1.94028 0.00012 0.00137 0.00447 0.00584 1.94612 A15 1.89921 0.00002 -0.00063 -0.00241 -0.00307 1.89614 A16 1.86294 0.00031 0.00058 0.00528 0.00590 1.86884 A17 1.86722 -0.00003 -0.00196 -0.00062 -0.00257 1.86465 A18 1.93501 -0.00045 0.00320 -0.00516 -0.00197 1.93304 A19 1.95776 0.00086 -0.00104 0.00280 0.00163 1.95939 A20 1.83936 -0.00068 -0.00206 -0.00578 -0.00781 1.83155 A21 1.86899 0.00039 -0.00091 0.00851 0.00762 1.87662 A22 1.96927 -0.00010 0.00212 -0.00449 -0.00238 1.96689 A23 1.89410 -0.00038 -0.00038 0.00268 0.00226 1.89636 A24 1.93187 -0.00005 0.00225 -0.00328 -0.00104 1.93083 A25 1.96549 0.00038 -0.00096 0.00955 0.00858 1.97407 A26 1.95862 -0.00103 0.00085 -0.00196 -0.00119 1.95743 A27 1.89491 0.00006 0.00194 -0.00506 -0.00313 1.89179 A28 1.96425 0.00130 -0.00411 0.00328 -0.00081 1.96344 A29 1.86317 -0.00105 0.00332 -0.00725 -0.00395 1.85922 A30 1.80639 0.00028 -0.00048 -0.00028 -0.00074 1.80565 A31 1.88268 -0.00089 0.00008 -0.00332 -0.00325 1.87943 A32 1.87488 0.00061 -0.00152 0.00736 0.00584 1.88073 A33 1.93801 0.00020 -0.00180 -0.00493 -0.00674 1.93128 A34 1.94245 0.00015 0.00060 -0.00048 0.00010 1.94255 A35 1.95632 0.00016 0.00274 0.00035 0.00306 1.95938 A36 1.86838 -0.00019 -0.00023 0.00134 0.00108 1.86947 A37 2.17268 0.00085 -0.01018 -0.01237 -0.02255 2.15013 A38 1.90082 -0.00067 0.00288 -0.00431 -0.00144 1.89939 A39 1.88526 0.00009 0.00042 -0.00303 -0.00262 1.88264 A40 1.89441 0.00017 0.00193 0.00071 0.00264 1.89705 A41 1.99801 0.00112 -0.00149 0.01028 0.00871 2.00672 A42 1.87584 -0.00054 0.00142 -0.00527 -0.00385 1.87199 A43 1.97999 0.00084 0.00124 0.00492 0.00621 1.98620 A44 1.75868 -0.00004 -0.00237 0.00552 0.00308 1.76175 A45 1.79624 0.00145 -0.00629 0.00275 -0.00363 1.79261 A46 2.02237 -0.00071 0.00252 -0.00892 -0.00643 2.01594 A47 2.01992 -0.00111 0.00361 -0.00563 -0.00204 2.01788 A48 1.85537 -0.00008 -0.00009 0.00396 0.00370 1.85907 A49 1.97978 -0.00043 -0.01096 -0.01053 -0.02149 1.95829 A50 1.98058 -0.00035 -0.01342 -0.01576 -0.02918 1.95140 D1 -3.11237 -0.00080 0.00396 -0.00969 -0.00572 -3.11809 D2 -0.97457 -0.00064 0.00471 -0.00666 -0.00195 -0.97652 D3 1.13809 -0.00110 0.00723 -0.01180 -0.00457 1.13351 D4 -1.04562 0.00094 -0.00425 -0.00384 -0.00809 -1.05371 D5 1.09218 0.00110 -0.00350 -0.00081 -0.00432 1.08786 D6 -3.07835 0.00065 -0.00098 -0.00594 -0.00694 -3.08529 D7 1.10595 0.00023 0.00118 -0.00812 -0.00690 1.09905 D8 -3.03943 0.00039 0.00193 -0.00509 -0.00313 -3.04257 D9 -0.92678 -0.00006 0.00445 -0.01023 -0.00575 -0.93253 D10 -3.09463 0.00042 0.00065 0.02103 0.02170 -3.07293 D11 1.08537 0.00075 0.00382 0.02148 0.02525 1.11062 D12 -1.02117 -0.00018 0.00434 0.01594 0.02031 -1.00086 D13 1.11279 -0.00027 -0.00067 -0.00700 -0.00769 1.10511 D14 -3.10301 0.00011 -0.00763 -0.00036 -0.00799 -3.11100 D15 -1.02265 0.00057 -0.00771 0.00287 -0.00483 -1.02748 D16 0.90224 -0.00007 0.00536 0.01368 0.01902 0.92126 D17 -1.18237 -0.00056 0.00538 0.00510 0.01047 -1.17190 D18 2.96489 -0.00008 0.00096 0.01028 0.01123 2.97612 D19 -1.18527 0.00005 0.00495 0.00961 0.01455 -1.17072 D20 3.01330 -0.00044 0.00497 0.00102 0.00600 3.01931 D21 0.87737 0.00004 0.00055 0.00621 0.00676 0.88414 D22 2.93111 0.00054 0.00064 0.01722 0.01785 2.94896 D23 0.84649 0.00005 0.00066 0.00863 0.00930 0.85580 D24 -1.28943 0.00052 -0.00376 0.01382 0.01007 -1.27937 D25 -2.75404 0.00097 0.05196 0.19354 0.24552 -2.50852 D26 -0.67320 0.00154 0.05048 0.19482 0.24526 -0.42794 D27 1.45913 0.00110 0.05292 0.19187 0.24482 1.70395 D28 -0.79842 -0.00001 -0.00583 -0.00630 -0.01210 -0.81052 D29 1.35083 -0.00008 -0.00523 -0.01403 -0.01925 1.33158 D30 -2.87462 -0.00029 -0.00413 -0.01661 -0.02072 -2.89534 D31 1.33090 0.00036 -0.00530 0.00168 -0.00361 1.32730 D32 -2.80304 0.00029 -0.00470 -0.00604 -0.01075 -2.81379 D33 -0.74530 0.00008 -0.00360 -0.00862 -0.01223 -0.75753 D34 -2.87992 -0.00002 -0.00228 -0.00192 -0.00420 -2.88412 D35 -0.73067 -0.00009 -0.00168 -0.00965 -0.01134 -0.74201 D36 1.32707 -0.00030 -0.00058 -0.01223 -0.01282 1.31425 D37 -0.97696 0.00013 -0.00069 0.00391 0.00318 -0.97378 D38 -3.11745 -0.00017 0.00120 -0.00003 0.00118 -3.11627 D39 1.13811 -0.00007 0.00150 0.00037 0.00190 1.14002 D40 -1.44707 -0.00139 0.00836 -0.02140 -0.01304 -1.46011 D41 0.79094 -0.00017 0.00263 -0.01046 -0.00785 0.78308 D42 2.77679 -0.00036 0.00364 -0.01487 -0.01125 2.76554 D43 2.76186 -0.00105 0.01030 -0.01279 -0.00248 2.75939 D44 -1.28331 0.00018 0.00456 -0.00184 0.00271 -1.28061 D45 0.70253 -0.00002 0.00557 -0.00626 -0.00069 0.70185 D46 0.61430 -0.00065 0.00633 -0.00750 -0.00117 0.61314 D47 2.85231 0.00057 0.00059 0.00344 0.00402 2.85633 D48 -1.44503 0.00038 0.00160 -0.00098 0.00062 -1.44440 D49 -2.97567 0.00027 0.02587 0.08463 0.11053 -2.86514 D50 -0.83378 0.00081 0.02446 0.08150 0.10589 -0.72790 D51 1.29261 0.00022 0.02693 0.07940 0.10637 1.39898 D52 -3.03486 0.00007 0.00063 0.00955 0.01017 -3.02469 D53 -0.93920 0.00010 0.00052 0.01123 0.01173 -0.92747 D54 1.09834 0.00035 -0.00170 0.01449 0.01277 1.11111 D55 1.01327 0.00007 0.00383 0.00130 0.00514 1.01841 D56 3.10893 0.00010 0.00372 0.00298 0.00670 3.11563 D57 -1.13671 0.00034 0.00151 0.00623 0.00774 -1.12897 D58 -0.95693 -0.00030 0.00451 0.00418 0.00870 -0.94823 D59 1.13873 -0.00027 0.00439 0.00586 0.01027 1.14899 D60 -3.10692 -0.00003 0.00218 0.00912 0.01130 -3.09561 D61 -0.96223 -0.00012 0.00187 0.01436 0.01623 -0.94600 D62 1.27643 0.00061 -0.00229 0.02861 0.02634 1.30277 D63 -3.00188 0.00013 -0.00054 0.02143 0.02091 -2.98097 D64 -3.09252 0.00022 -0.00440 0.00496 0.00056 -3.09196 D65 1.13814 -0.00006 -0.00295 -0.00168 -0.00461 1.13352 D66 -0.95373 -0.00003 -0.00485 -0.00329 -0.00816 -0.96190 D67 2.84931 -0.00137 -0.02144 -0.06045 -0.08189 2.76742 D68 0.67611 -0.00092 -0.02364 -0.05588 -0.07942 0.59669 D69 -1.23821 -0.00123 -0.02059 -0.06259 -0.08328 -1.32149 D70 -2.90503 -0.00145 -0.01442 -0.05517 -0.06967 -2.97471 D71 1.23416 -0.00207 -0.01576 -0.06030 -0.07601 1.15815 D72 -1.03719 0.00007 -0.02240 -0.04904 -0.07140 -1.10859 D73 2.84015 0.00129 0.01760 0.06996 0.08762 2.92777 D74 -1.27341 0.00275 0.01679 0.07480 0.09155 -1.18186 D75 0.99934 0.00083 0.02278 0.06167 0.08443 1.08377 Item Value Threshold Converged? Maximum Force 0.004752 0.002500 NO RMS Force 0.000999 0.001667 YES Maximum Displacement 0.399716 0.010000 NO RMS Displacement 0.054837 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531811 0.000000 3 C 2.482203 1.546881 0.000000 4 C 2.883714 2.557948 1.539739 0.000000 5 C 2.385980 2.931256 2.564418 1.548699 0.000000 6 C 3.078377 3.857926 3.326958 2.575275 1.537688 7 O 1.427045 2.397156 3.738280 4.203219 3.605571 8 O 2.387146 1.406361 2.465683 3.070231 3.501400 9 O 2.962833 2.456314 1.423473 2.384182 3.072444 10 O 3.618067 3.029915 2.349102 1.421019 2.473041 11 O 1.402675 2.421113 2.869960 2.469850 1.426678 12 O 3.634494 4.777715 4.570550 3.784975 2.388874 13 P 2.676054 3.954282 5.152852 5.393199 4.413689 14 O 3.894654 4.930393 6.286227 6.709842 5.843487 15 O 2.862508 4.298408 5.145653 5.351601 4.245321 16 O 3.260413 4.559698 5.582799 5.384671 4.194220 17 H 1.095779 2.158754 2.725052 3.231534 2.670229 18 H 2.147130 1.106877 2.164722 3.490267 3.900903 19 H 3.435550 2.167705 1.102614 2.137764 3.475007 20 H 3.790821 3.475949 2.145751 1.101145 2.168379 21 H 3.257102 3.810390 3.466793 2.162385 1.097628 22 H 4.036066 4.561042 3.689879 2.737908 2.148091 23 H 2.863714 3.585975 3.090195 2.863383 2.181449 24 H 3.157778 1.948701 2.429866 2.970881 3.774495 25 H 3.254824 2.581877 1.953434 3.234421 3.909120 26 H 4.066980 3.769526 3.196288 1.960124 2.520106 27 H 4.315009 5.459006 5.179136 4.497755 3.230825 28 H 3.780718 5.249352 6.040824 6.124652 4.892054 29 H 4.091379 5.466336 6.421205 6.142450 4.830942 6 7 8 9 10 6 C 0.000000 7 O 4.297382 0.000000 8 O 4.765736 2.733828 0.000000 9 O 3.143999 4.259116 3.700930 0.000000 10 O 3.801576 4.682325 2.870320 3.560280 0.000000 11 O 2.465506 2.288102 2.836749 3.528277 3.068577 12 O 1.419819 4.517217 5.562034 4.446304 4.818158 13 P 4.792842 1.613568 4.282297 5.479532 5.947922 14 O 6.230545 2.586113 5.119444 6.600369 7.181588 15 O 4.069143 2.520990 5.065170 5.056565 6.248151 16 O 4.741405 2.539938 4.596678 6.121693 5.727640 17 H 2.777768 2.060613 3.328751 2.634341 4.272646 18 H 4.587285 2.664920 2.083570 2.619282 4.024297 19 H 4.317172 4.543971 2.657400 2.086730 2.411516 20 H 2.635696 5.174749 4.102331 2.473609 2.081911 21 H 2.128244 4.275993 4.074118 4.096633 2.586039 22 H 1.102563 5.327290 5.433669 3.412645 3.918895 23 H 1.097259 4.099202 4.737675 2.512454 4.234003 24 H 5.093473 3.686111 0.969376 3.787327 2.458755 25 H 3.979466 4.353560 3.856848 0.970516 4.268407 26 H 3.856201 5.060589 3.519808 4.308174 0.969426 27 H 1.941898 5.176192 6.368064 4.808408 5.634342 28 H 4.560891 3.400533 5.974835 5.901790 7.026445 29 H 5.173186 3.409737 5.564055 6.857711 6.540337 11 12 13 14 15 11 O 0.000000 12 O 2.832071 0.000000 13 P 3.085741 4.528895 0.000000 14 O 4.485157 5.954629 1.472130 0.000000 15 O 3.275967 3.680456 1.654761 2.646366 0.000000 16 O 2.925486 4.215832 1.638425 2.633851 2.638990 17 H 2.070804 3.344014 2.912753 4.100599 2.476111 18 H 3.349812 5.502709 4.182747 4.916795 4.464685 19 H 3.814725 5.600142 6.054997 7.094283 6.177116 20 H 3.380568 3.957761 6.291646 7.639506 6.033566 21 H 1.992231 2.545749 4.912363 6.348114 4.867635 22 H 3.385682 2.090174 5.890979 7.330447 5.146945 23 H 2.781753 2.097710 4.656874 6.002158 3.747982 24 H 3.434786 6.028248 5.230414 6.087542 5.942941 25 H 4.119894 5.196050 5.611306 6.566740 5.217794 26 H 3.198422 4.677044 6.149716 7.432548 6.464355 27 H 3.703413 0.968938 5.063192 6.419477 3.945525 28 H 3.996335 3.891032 2.214542 2.945319 0.973760 29 H 3.689868 4.398229 2.195379 2.936402 2.845491 16 17 18 19 20 16 O 0.000000 17 H 3.739675 0.000000 18 H 5.117696 2.423272 0.000000 19 H 6.476160 3.761691 2.569838 0.000000 20 H 6.289540 3.901894 4.266762 2.540248 0.000000 21 H 4.318445 3.663089 4.850654 4.227755 2.636148 22 H 5.771116 3.748157 5.296420 4.520769 2.353181 23 H 4.976615 2.221409 4.081248 4.117996 2.918552 24 H 5.449244 4.021340 2.581671 2.236333 3.898839 25 H 6.473908 2.859822 2.318886 2.362492 3.398873 26 H 5.671021 4.743262 4.826091 3.369652 2.464673 27 H 4.889319 3.814829 6.071710 6.212971 4.513292 28 H 2.865309 3.383362 5.438083 7.092617 6.753186 29 H 0.974295 4.414873 6.000101 7.355932 6.977880 21 22 23 24 25 21 H 0.000000 22 H 2.466670 0.000000 23 H 3.053504 1.769629 0.000000 24 H 4.264979 5.593474 5.119769 0.000000 25 H 4.962456 4.322582 3.210386 3.979966 0.000000 26 H 2.206609 3.905431 4.510391 3.202483 5.090152 27 H 3.450156 2.355656 2.306429 6.839718 5.507699 28 H 5.391014 5.598218 4.320037 6.852785 6.095800 29 H 4.865893 6.179881 5.440878 6.408744 7.228791 26 27 28 29 26 H 0.000000 27 H 5.531243 0.000000 28 H 7.155144 4.014756 0.000000 29 H 6.408788 4.956249 2.730135 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050035 -0.479411 0.361537 2 6 0 -0.999635 -1.584353 0.515614 3 6 0 -2.369969 -0.897199 0.722595 4 6 0 -2.668042 0.135320 -0.380063 5 6 0 -1.458761 1.061843 -0.658743 6 6 0 -1.372422 2.250186 0.313301 7 8 0 1.316904 -1.097095 0.138010 8 8 0 -0.959476 -2.403629 -0.626764 9 8 0 -2.425409 -0.207851 1.966783 10 8 0 -3.040126 -0.636451 -1.513737 11 8 0 -0.233409 0.336124 -0.743930 12 8 0 -0.328573 3.100763 -0.137016 13 15 0 2.695396 -0.267111 0.017651 14 8 0 3.898652 -1.071670 0.286026 15 8 0 2.412232 0.968086 1.081766 16 8 0 2.596507 0.380094 -1.484276 17 1 0 0.100282 0.105538 1.286762 18 1 0 -0.758118 -2.155931 1.432208 19 1 0 -3.160752 -1.663414 0.664842 20 1 0 -3.512841 0.752520 -0.036695 21 1 0 -1.573495 1.488193 -1.663656 22 1 0 -2.345635 2.768145 0.298482 23 1 0 -1.209031 1.899284 1.340018 24 1 0 -1.861610 -2.686685 -0.840594 25 1 0 -2.216129 -0.843984 2.669235 26 1 0 -2.997084 -0.072613 -2.301152 27 1 0 -0.249347 3.822835 0.504213 28 1 0 3.093307 1.662079 1.029625 29 1 0 3.273869 1.065413 -1.628386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7301513 0.3477009 0.2944815 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1500.5254264096 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.82506099 A.U. after 12 cycles Convg = 0.6431D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013661609 RMS 0.001813173 Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 5.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00046 0.00249 0.00526 0.00833 0.01214 Eigenvalues --- 0.01315 0.01324 0.01361 0.02455 0.03137 Eigenvalues --- 0.03395 0.03668 0.04543 0.04684 0.04896 Eigenvalues --- 0.04985 0.05255 0.05422 0.05467 0.05499 Eigenvalues --- 0.05889 0.05992 0.06273 0.06541 0.06671 Eigenvalues --- 0.07087 0.07269 0.07370 0.09667 0.10150 Eigenvalues --- 0.11015 0.11031 0.13631 0.14133 0.14776 Eigenvalues --- 0.15158 0.15537 0.15995 0.16001 0.16017 Eigenvalues --- 0.16051 0.16243 0.16629 0.16974 0.17321 Eigenvalues --- 0.19075 0.19790 0.21235 0.21916 0.22028 Eigenvalues --- 0.23573 0.25501 0.25958 0.26538 0.27129 Eigenvalues --- 0.27583 0.29250 0.34201 0.34375 0.34395 Eigenvalues --- 0.34440 0.34504 0.34742 0.35125 0.37489 Eigenvalues --- 0.39274 0.41098 0.41288 0.41726 0.42450 Eigenvalues --- 0.51209 0.51365 0.51410 0.51542 0.58065 Eigenvalues --- 0.77004 0.78280 0.88718 0.98763 0.99595 Eigenvalues --- 1.162311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.103 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.90057 0.88156 -0.27532 -0.38123 -0.12558 Cosine: 0.824 > 0.670 Length: 0.653 GDIIS step was calculated using 5 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.07688150 RMS(Int)= 0.03768662 Iteration 2 RMS(Cart)= 0.02799193 RMS(Int)= 0.00983084 Iteration 3 RMS(Cart)= 0.00956431 RMS(Int)= 0.00035835 Iteration 4 RMS(Cart)= 0.00034394 RMS(Int)= 0.00008285 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00008285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89470 -0.00020 0.00160 -0.00006 0.00155 2.89626 R2 2.69672 -0.00381 0.01052 0.00564 0.01616 2.71289 R3 2.65067 0.00103 -0.00456 0.00947 0.00498 2.65566 R4 2.07072 -0.00017 -0.00022 -0.00265 -0.00287 2.06786 R5 2.92318 0.00012 -0.00118 0.00013 -0.00109 2.92209 R6 2.65764 -0.00011 -0.00166 0.00476 0.00310 2.66074 R7 2.09169 -0.00041 0.00082 -0.00208 -0.00126 2.09043 R8 2.90969 -0.00133 0.00205 -0.00113 0.00084 2.91053 R9 2.68997 0.00028 -0.00243 -0.00570 -0.00813 2.68184 R10 2.08364 -0.00008 0.00072 0.00046 0.00118 2.08482 R11 2.92662 -0.00100 0.00078 -0.00440 -0.00363 2.92298 R12 2.68534 0.00167 -0.00133 0.00637 0.00504 2.69038 R13 2.08086 0.00007 -0.00000 -0.00165 -0.00165 2.07922 R14 2.90581 -0.00189 0.00217 0.00201 0.00419 2.91000 R15 2.69603 0.00009 -0.00118 0.00595 0.00483 2.70086 R16 2.07422 0.00030 0.00030 -0.00044 -0.00014 2.07408 R17 2.68307 0.00022 -0.00212 -0.00051 -0.00264 2.68043 R18 2.08354 0.00018 0.00033 -0.00098 -0.00065 2.08289 R19 2.07352 -0.00037 0.00143 -0.00271 -0.00128 2.07224 R20 3.04920 -0.00855 0.01616 -0.00035 0.01581 3.06501 R21 1.83186 -0.00046 -0.00015 0.00050 0.00036 1.83221 R22 1.83401 -0.00011 -0.00017 0.00116 0.00099 1.83500 R23 1.83195 -0.00038 -0.00012 0.00086 0.00074 1.83269 R24 1.83103 -0.00014 -0.00019 0.00087 0.00068 1.83171 R25 2.78192 0.00154 -0.00049 -0.00311 -0.00360 2.77832 R26 3.12705 -0.01366 0.02735 0.01898 0.04633 3.17338 R27 3.09618 -0.01177 0.02406 0.01640 0.04047 3.13664 R28 1.84014 -0.00353 0.00712 -0.00685 0.00027 1.84041 R29 1.84115 -0.00315 0.00724 -0.00467 0.00257 1.84372 A1 1.88795 -0.00038 -0.00491 0.00868 0.00378 1.89174 A2 1.93927 -0.00034 0.00312 -0.00836 -0.00553 1.93374 A3 1.90875 0.00043 0.00580 -0.00750 -0.00176 1.90699 A4 1.88347 0.00108 -0.00998 0.00442 -0.00550 1.87797 A5 1.89928 -0.00056 0.00390 -0.00126 0.00267 1.90195 A6 1.94372 -0.00023 0.00196 0.00450 0.00642 1.95015 A7 1.87556 0.00009 -0.00368 -0.00275 -0.00674 1.86882 A8 1.89541 0.00023 0.00183 0.00854 0.01046 1.90587 A9 1.88206 0.00055 -0.00424 0.00795 0.00378 1.88584 A10 1.97443 0.00006 0.00172 0.00282 0.00459 1.97902 A11 1.88797 -0.00026 -0.00048 0.00026 -0.00023 1.88774 A12 1.94507 -0.00061 0.00439 -0.01606 -0.01172 1.93335 A13 1.95363 0.00004 -0.00424 -0.00600 -0.01067 1.94296 A14 1.94612 -0.00007 0.00199 0.00753 0.00962 1.95575 A15 1.89614 0.00009 -0.00088 -0.00346 -0.00439 1.89175 A16 1.86884 -0.00003 0.00100 0.00774 0.00889 1.87773 A17 1.86465 0.00012 -0.00262 0.00022 -0.00239 1.86226 A18 1.93304 -0.00015 0.00485 -0.00640 -0.00160 1.93144 A19 1.95939 0.00055 -0.00223 0.00348 0.00087 1.96025 A20 1.83155 -0.00040 -0.00268 -0.01002 -0.01260 1.81895 A21 1.87662 0.00014 -0.00118 0.01424 0.01314 1.88976 A22 1.96689 0.00024 0.00294 -0.00511 -0.00218 1.96471 A23 1.89636 -0.00034 -0.00019 0.00377 0.00359 1.89995 A24 1.93083 -0.00019 0.00331 -0.00590 -0.00263 1.92820 A25 1.97407 -0.00108 -0.00114 0.01295 0.01182 1.98589 A26 1.95743 -0.00010 0.00064 -0.00320 -0.00271 1.95472 A27 1.89179 0.00031 0.00345 -0.00692 -0.00348 1.88830 A28 1.96344 0.00136 -0.00742 0.00460 -0.00272 1.96072 A29 1.85922 -0.00036 0.00596 -0.01103 -0.00516 1.85406 A30 1.80565 -0.00010 -0.00046 0.00128 0.00087 1.80652 A31 1.87943 -0.00049 0.00062 -0.00597 -0.00536 1.87407 A32 1.88073 -0.00004 -0.00219 0.01113 0.00894 1.88967 A33 1.93128 0.00057 -0.00270 -0.00784 -0.01054 1.92074 A34 1.94255 0.00024 0.00056 -0.00053 0.00001 1.94256 A35 1.95938 -0.00019 0.00375 0.00081 0.00450 1.96389 A36 1.86947 -0.00006 -0.00025 0.00284 0.00256 1.87203 A37 2.15013 0.00284 -0.01547 -0.01994 -0.03542 2.11471 A38 1.89939 0.00005 0.00422 -0.00560 -0.00137 1.89801 A39 1.88264 0.00066 0.00032 -0.00365 -0.00333 1.87931 A40 1.89705 0.00071 0.00256 0.00363 0.00619 1.90323 A41 2.00672 -0.00011 -0.00247 0.01491 0.01222 2.01894 A42 1.87199 0.00031 0.00210 -0.00725 -0.00515 1.86684 A43 1.98620 0.00162 0.00126 0.01237 0.01370 1.99990 A44 1.76175 0.00003 -0.00264 0.00946 0.00674 1.76849 A45 1.79261 0.00044 -0.00942 0.00168 -0.00785 1.78477 A46 2.01594 -0.00041 0.00347 -0.01545 -0.01204 2.00391 A47 2.01788 -0.00096 0.00520 -0.00997 -0.00480 2.01308 A48 1.85907 -0.00056 0.00021 0.00593 0.00595 1.86502 A49 1.95829 -0.00005 -0.01569 -0.01985 -0.03554 1.92275 A50 1.95140 0.00082 -0.01949 -0.02745 -0.04694 1.90446 D1 -3.11809 -0.00060 0.00737 -0.01301 -0.00560 -3.12369 D2 -0.97652 -0.00035 0.00830 -0.00622 0.00205 -0.97446 D3 1.13351 -0.00062 0.01217 -0.01596 -0.00378 1.12974 D4 -1.05371 0.00028 -0.00609 -0.00715 -0.01319 -1.06690 D5 1.08786 0.00053 -0.00517 -0.00036 -0.00554 1.08232 D6 -3.08529 0.00026 -0.00129 -0.01009 -0.01137 -3.09666 D7 1.09905 0.00005 0.00223 -0.01229 -0.01000 1.08905 D8 -3.04257 0.00031 0.00316 -0.00550 -0.00235 -3.04491 D9 -0.93253 0.00003 0.00703 -0.01523 -0.00818 -0.94071 D10 -3.07293 0.00021 -0.00022 0.03630 0.03608 -3.03685 D11 1.11062 0.00023 0.00484 0.03887 0.04368 1.15430 D12 -1.00086 0.00019 0.00605 0.03156 0.03765 -0.96321 D13 1.10511 -0.00018 -0.00103 -0.01373 -0.01486 1.09024 D14 -3.11100 -0.00018 -0.01151 -0.00528 -0.01678 -3.12777 D15 -1.02748 -0.00032 -0.01182 -0.00137 -0.01320 -1.04068 D16 0.92126 -0.00009 0.00914 0.02687 0.03589 0.95715 D17 -1.17190 -0.00003 0.00938 0.01590 0.02526 -1.14664 D18 2.97612 0.00014 0.00267 0.02140 0.02402 3.00014 D19 -1.17072 -0.00047 0.00829 0.01637 0.02461 -1.14611 D20 3.01931 -0.00041 0.00853 0.00540 0.01398 3.03328 D21 0.88414 -0.00024 0.00182 0.01090 0.01274 0.89688 D22 2.94896 0.00047 0.00190 0.03488 0.03670 2.98565 D23 0.85580 0.00052 0.00214 0.02390 0.02606 0.88186 D24 -1.27937 0.00069 -0.00457 0.02940 0.02483 -1.25454 D25 -2.50852 0.00188 0.07167 0.39465 0.46639 -2.04214 D26 -0.42794 0.00219 0.06934 0.39875 0.46797 0.04003 D27 1.70395 0.00143 0.07309 0.38909 0.46223 2.16618 D28 -0.81052 -0.00000 -0.01146 -0.01756 -0.02894 -0.83946 D29 1.33158 0.00035 -0.01099 -0.02840 -0.03931 1.29227 D30 -2.89534 0.00000 -0.00912 -0.03350 -0.04256 -2.93791 D31 1.32730 -0.00009 -0.01096 -0.00671 -0.01766 1.30963 D32 -2.81379 0.00027 -0.01048 -0.01755 -0.02804 -2.84183 D33 -0.75753 -0.00008 -0.00861 -0.02265 -0.03129 -0.78881 D34 -2.88412 -0.00021 -0.00613 -0.01008 -0.01620 -2.90031 D35 -0.74201 0.00014 -0.00566 -0.02092 -0.02658 -0.76859 D36 1.31425 -0.00021 -0.00379 -0.02602 -0.02982 1.28443 D37 -0.97378 -0.00006 -0.00092 0.00316 0.00211 -0.97167 D38 -3.11627 -0.00005 0.00248 0.00079 0.00337 -3.11290 D39 1.14002 -0.00010 0.00247 -0.00053 0.00197 1.14199 D40 -1.46011 -0.00072 0.01751 -0.02470 -0.00720 -1.46731 D41 0.78308 0.00015 0.00688 -0.00997 -0.00314 0.77995 D42 2.76554 0.00016 0.00868 -0.01423 -0.00558 2.75996 D43 2.75939 -0.00076 0.02052 -0.01072 0.00984 2.76922 D44 -1.28061 0.00011 0.00989 0.00400 0.01390 -1.26671 D45 0.70185 0.00013 0.01170 -0.00025 0.01145 0.71330 D46 0.61314 -0.00044 0.01453 -0.00245 0.01209 0.62522 D47 2.85633 0.00043 0.00390 0.01228 0.01615 2.87247 D48 -1.44440 0.00045 0.00571 0.00802 0.01370 -1.43070 D49 -2.86514 0.00023 0.03675 0.16211 0.19899 -2.66615 D50 -0.72790 0.00079 0.03394 0.15676 0.19053 -0.53736 D51 1.39898 0.00038 0.03795 0.15375 0.19173 1.59072 D52 -3.02469 0.00027 -0.00281 0.03070 0.02783 -2.99686 D53 -0.92747 0.00026 -0.00305 0.03293 0.02980 -0.89767 D54 1.11111 0.00047 -0.00619 0.03853 0.03225 1.14336 D55 1.01841 0.00015 0.00371 0.01994 0.02372 1.04213 D56 3.11563 0.00014 0.00346 0.02216 0.02569 3.14132 D57 -1.12897 0.00036 0.00032 0.02777 0.02813 -1.10084 D58 -0.94823 -0.00020 0.00446 0.02246 0.02695 -0.92128 D59 1.14899 -0.00021 0.00422 0.02468 0.02892 1.17791 D60 -3.09561 0.00000 0.00107 0.03028 0.03136 -3.06425 D61 -0.94600 0.00007 0.00122 0.02210 0.02332 -0.92269 D62 1.30277 -0.00034 -0.00625 0.04116 0.03497 1.33774 D63 -2.98097 -0.00019 -0.00289 0.03102 0.02819 -2.95278 D64 -3.09196 -0.00005 -0.00649 0.00970 0.00321 -3.08875 D65 1.13352 0.00017 -0.00454 0.00013 -0.00437 1.12915 D66 -0.96190 0.00020 -0.00704 -0.00369 -0.01078 -0.97267 D67 2.76742 -0.00038 -0.02999 -0.11216 -0.14210 2.62533 D68 0.59669 -0.00077 -0.03318 -0.10629 -0.13939 0.45730 D69 -1.32149 -0.00030 -0.02936 -0.11602 -0.14552 -1.46700 D70 -2.97471 -0.00065 -0.02037 -0.10605 -0.12654 -3.10125 D71 1.15815 -0.00244 -0.02208 -0.11952 -0.14153 1.01662 D72 -1.10859 -0.00033 -0.03183 -0.09901 -0.13079 -1.23938 D73 2.92777 0.00118 0.02508 0.13777 0.16290 3.09067 D74 -1.18186 0.00297 0.02295 0.14861 0.17153 -1.01033 D75 1.08377 0.00117 0.03168 0.12495 0.15662 1.24039 Item Value Threshold Converged? Maximum Force 0.013662 0.002500 NO RMS Force 0.001813 0.001667 NO Maximum Displacement 0.616321 0.010000 NO RMS Displacement 0.097933 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532633 0.000000 3 C 2.476246 1.546301 0.000000 4 C 2.884309 2.548583 1.540184 0.000000 5 C 2.399622 2.933276 2.563932 1.546775 0.000000 6 C 3.111632 3.887841 3.343300 2.585525 1.539904 7 O 1.435598 2.407920 3.744173 4.207375 3.619630 8 O 2.398057 1.408004 2.470253 3.050338 3.494621 9 O 2.947448 2.460324 1.419171 2.388941 3.067991 10 O 3.593866 2.983188 2.340127 1.423688 2.471797 11 O 1.405312 2.419339 2.865976 2.468058 1.429236 12 O 3.685194 4.814998 4.587643 3.784440 2.384922 13 P 2.664861 3.957913 5.137176 5.384743 4.410872 14 O 3.874627 4.941396 6.264320 6.707882 5.843178 15 O 2.802092 4.262032 5.048351 5.226964 4.108688 16 O 3.333264 4.618028 5.661180 5.482574 4.311387 17 H 1.094262 2.157062 2.710837 3.238436 2.696728 18 H 2.150193 1.106209 2.163554 3.485819 3.911940 19 H 3.431540 2.164378 1.103237 2.136780 3.475105 20 H 3.805041 3.479130 2.155358 1.100273 2.168722 21 H 3.265419 3.800591 3.463634 2.158047 1.097556 22 H 4.060722 4.578603 3.695170 2.747349 2.156478 23 H 2.880199 3.621913 3.115987 2.881921 2.175236 24 H 3.014835 1.949378 2.387126 2.689123 3.435373 25 H 3.233143 2.584561 1.947780 3.236801 3.904862 26 H 3.926937 3.625405 3.160875 1.966883 2.465291 27 H 4.364565 5.502071 5.199526 4.500470 3.226603 28 H 3.755757 5.231754 5.981268 6.067231 4.840720 29 H 4.189857 5.542803 6.540295 6.305927 5.027926 6 7 8 9 10 6 C 0.000000 7 O 4.332421 0.000000 8 O 4.781436 2.753997 0.000000 9 O 3.162205 4.257555 3.706708 0.000000 10 O 3.812085 4.652661 2.799470 3.560686 0.000000 11 O 2.467225 2.292568 2.842067 3.509927 3.057830 12 O 1.418425 4.571507 5.579262 4.470647 4.809872 13 P 4.782205 1.621933 4.323146 5.432813 5.931119 14 O 6.188906 2.603170 5.214817 6.512366 7.197985 15 O 3.919262 2.553539 5.055115 4.936771 6.122891 16 O 4.863540 2.555198 4.649261 6.189095 5.796122 17 H 2.835899 2.068786 3.335153 2.609428 4.257995 18 H 4.637514 2.675737 2.076292 2.636812 3.974324 19 H 4.329502 4.552197 2.663856 2.082349 2.407235 20 H 2.656728 5.191839 4.083021 2.506847 2.081710 21 H 2.126188 4.280177 4.048262 4.094532 2.583740 22 H 1.102220 5.357022 5.438633 3.419656 3.940909 23 H 1.096581 4.118364 4.761589 2.544675 4.248794 24 H 4.823615 3.602221 0.969565 3.779048 2.068188 25 H 4.001644 4.346476 3.865455 0.971041 4.260651 26 H 3.850594 4.881128 3.314378 4.306798 0.969819 27 H 1.937440 5.232062 6.391098 4.838577 5.631209 28 H 4.492550 3.422860 5.985808 5.810236 6.970004 29 H 5.389091 3.417623 5.623813 6.971282 6.669642 11 12 13 14 15 11 O 0.000000 12 O 2.838804 0.000000 13 P 3.083094 4.546716 0.000000 14 O 4.498106 5.941598 1.470224 0.000000 15 O 3.158016 3.566674 1.679280 2.655923 0.000000 16 O 3.028821 4.353542 1.659839 2.646804 2.681730 17 H 2.076352 3.433184 2.877127 4.011651 2.403727 18 H 3.351171 5.567335 4.183986 4.904496 4.474207 19 H 3.817397 5.611970 6.049597 7.092734 6.092462 20 H 3.382781 3.963374 6.288793 7.631437 5.912007 21 H 1.995008 2.524194 4.916152 6.370591 4.730998 22 H 3.392493 2.088702 5.881057 7.287936 4.994049 23 H 2.760920 2.099048 4.606689 5.901254 3.574419 24 H 3.133561 5.718740 5.122471 6.107392 5.750862 25 H 4.099173 5.228982 5.556829 6.460430 5.121123 26 H 3.063412 4.622335 5.987198 7.304859 6.215353 27 H 3.705506 0.969297 5.069834 6.377296 3.831689 28 H 3.955378 3.870973 2.212703 2.874077 0.973904 29 H 3.846803 4.652450 2.183511 2.849228 2.924766 16 17 18 19 20 16 O 0.000000 17 H 3.820560 0.000000 18 H 5.160943 2.427844 0.000000 19 H 6.554678 3.744927 2.555378 0.000000 20 H 6.399800 3.930667 4.281299 2.536587 0.000000 21 H 4.436761 3.689650 4.848713 4.224911 2.628411 22 H 5.903842 3.791049 5.330948 4.519996 2.370645 23 H 5.057958 2.259282 4.143274 4.143066 2.963025 24 H 5.262501 3.912345 2.727315 2.324411 3.650062 25 H 6.523264 2.822616 2.335713 2.356134 3.429412 26 H 5.584110 4.645290 4.688333 3.363689 2.540975 27 H 5.014736 3.904065 6.147332 6.228026 4.525865 28 H 2.940390 3.342719 5.438943 7.039483 6.700607 29 H 0.975653 4.531709 6.049230 7.469762 7.165721 21 22 23 24 25 21 H 0.000000 22 H 2.483384 0.000000 23 H 3.045702 1.770478 0.000000 24 H 3.848309 5.313641 4.938105 0.000000 25 H 4.958792 4.332273 3.246340 4.071557 0.000000 26 H 2.156532 3.969237 4.500840 2.642721 5.068436 27 H 3.432084 2.348823 2.308175 6.558567 5.548919 28 H 5.351391 5.527546 4.205237 6.673393 6.005907 29 H 5.080608 6.415632 5.597375 6.230447 7.310432 26 27 28 29 26 H 0.000000 27 H 5.496468 0.000000 28 H 6.988367 3.981033 0.000000 29 H 6.400538 5.197623 2.852612 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051874 -0.505587 0.355541 2 6 0 -1.012514 -1.599095 0.497966 3 6 0 -2.362815 -0.888499 0.748546 4 6 0 -2.667545 0.140686 -0.356028 5 6 0 -1.461080 1.063623 -0.647821 6 6 0 -1.356310 2.268711 0.305118 7 8 0 1.316054 -1.134991 0.097391 8 8 0 -1.009466 -2.401676 -0.658897 9 8 0 -2.381564 -0.202518 1.990770 10 8 0 -3.034026 -0.651583 -1.480701 11 8 0 -0.236338 0.332145 -0.735350 12 8 0 -0.336150 3.117413 -0.195786 13 15 0 2.687104 -0.270600 0.036436 14 8 0 3.892948 -1.006766 0.443324 15 8 0 2.296211 1.037271 1.014524 16 8 0 2.686265 0.281687 -1.528826 17 1 0 0.119075 0.056900 1.291757 18 1 0 -0.768131 -2.200740 1.393509 19 1 0 -3.166154 -1.643606 0.708640 20 1 0 -3.516597 0.758453 -0.027278 21 1 0 -1.583829 1.479588 -1.656054 22 1 0 -2.331670 2.781820 0.321853 23 1 0 -1.152405 1.924124 1.325986 24 1 0 -1.869341 -2.317451 -1.098871 25 1 0 -2.163703 -0.844878 2.685630 26 1 0 -2.827432 -0.163200 -2.292705 27 1 0 -0.241956 3.848373 0.433787 28 1 0 3.035384 1.670919 1.039062 29 1 0 3.459076 0.861820 -1.663389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7251098 0.3486343 0.2952195 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1499.8688071720 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.82810817 A.U. after 13 cycles Convg = 0.5122D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025872613 RMS 0.003355775 Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00247 0.00542 0.00838 0.01205 Eigenvalues --- 0.01320 0.01347 0.01370 0.02451 0.03115 Eigenvalues --- 0.03413 0.03610 0.04481 0.04681 0.04974 Eigenvalues --- 0.05063 0.05311 0.05457 0.05483 0.05570 Eigenvalues --- 0.05871 0.05991 0.06272 0.06539 0.06684 Eigenvalues --- 0.07072 0.07330 0.07396 0.09692 0.10341 Eigenvalues --- 0.10968 0.11325 0.13602 0.14212 0.14789 Eigenvalues --- 0.15094 0.15664 0.15999 0.16005 0.16015 Eigenvalues --- 0.16226 0.16449 0.16875 0.17193 0.18668 Eigenvalues --- 0.19330 0.19839 0.21203 0.21874 0.22038 Eigenvalues --- 0.23496 0.25564 0.26483 0.27036 0.27248 Eigenvalues --- 0.28290 0.29837 0.34200 0.34379 0.34412 Eigenvalues --- 0.34496 0.34739 0.34760 0.35198 0.37444 Eigenvalues --- 0.39182 0.41111 0.41714 0.41842 0.43254 Eigenvalues --- 0.51364 0.51387 0.51540 0.51995 0.58675 Eigenvalues --- 0.77011 0.78313 0.89246 0.98799 1.00993 Eigenvalues --- 1.787551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.513 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.09986 3.23075 -2.33062 Cosine: 0.851 > 0.840 Length: 1.021 GDIIS step was calculated using 3 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.07597739 RMS(Int)= 0.03800571 Iteration 2 RMS(Cart)= 0.02798055 RMS(Int)= 0.01016427 Iteration 3 RMS(Cart)= 0.00993012 RMS(Int)= 0.00038242 Iteration 4 RMS(Cart)= 0.00036913 RMS(Int)= 0.00007493 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89626 0.00056 -0.00006 0.00171 0.00162 2.89788 R2 2.71289 -0.00777 0.00402 0.00970 0.01371 2.72660 R3 2.65566 0.00067 0.00053 0.00494 0.00547 2.66112 R4 2.06786 0.00048 -0.00065 -0.00199 -0.00264 2.06521 R5 2.92209 -0.00020 0.00027 -0.00153 -0.00132 2.92076 R6 2.66074 -0.00163 -0.00006 0.00350 0.00344 2.66418 R7 2.09043 -0.00187 0.00017 -0.00190 -0.00173 2.08870 R8 2.91053 -0.00162 0.00127 -0.00153 -0.00027 2.91026 R9 2.68184 0.00258 -0.00148 -0.00603 -0.00751 2.67433 R10 2.08482 -0.00102 0.00029 0.00066 0.00095 2.08577 R11 2.92298 -0.00114 -0.00003 -0.00421 -0.00421 2.91877 R12 2.69038 0.00490 -0.00022 0.00642 0.00620 2.69658 R13 2.07922 -0.00025 -0.00015 -0.00157 -0.00172 2.07750 R14 2.91000 -0.00340 0.00169 0.00110 0.00279 2.91278 R15 2.70086 -0.00148 0.00132 0.00302 0.00439 2.70526 R16 2.07408 0.00081 -0.00023 0.00029 0.00006 2.07414 R17 2.68043 0.00052 -0.00054 -0.00176 -0.00230 2.67814 R18 2.08289 0.00034 -0.00005 -0.00060 -0.00065 2.08224 R19 2.07224 0.00027 -0.00045 -0.00075 -0.00120 2.07104 R20 3.06501 -0.01299 0.00451 0.00793 0.01244 3.07745 R21 1.83221 0.00158 0.00012 0.00030 0.00042 1.83263 R22 1.83500 -0.00067 0.00018 0.00074 0.00093 1.83593 R23 1.83269 -0.00028 0.00018 0.00049 0.00067 1.83336 R24 1.83171 -0.00044 0.00008 0.00060 0.00067 1.83238 R25 2.77832 0.00498 -0.00074 -0.00250 -0.00324 2.77508 R26 3.17338 -0.02587 0.00989 0.03107 0.04096 3.21434 R27 3.13664 -0.02248 0.00866 0.02708 0.03574 3.17239 R28 1.84041 -0.00276 0.00086 -0.00183 -0.00097 1.83944 R29 1.84372 -0.00298 0.00116 0.00016 0.00132 1.84504 A1 1.89174 -0.00102 0.00044 0.00350 0.00404 1.89578 A2 1.93374 0.00023 -0.00090 -0.00468 -0.00581 1.92793 A3 1.90699 0.00163 -0.00163 0.00090 -0.00072 1.90627 A4 1.87797 0.00029 0.00058 -0.00607 -0.00539 1.87258 A5 1.90195 -0.00046 0.00020 0.00205 0.00223 1.90418 A6 1.95015 -0.00073 0.00135 0.00433 0.00572 1.95587 A7 1.86882 -0.00035 -0.00112 -0.00469 -0.00617 1.86266 A8 1.90587 0.00270 0.00019 0.01156 0.01186 1.91773 A9 1.88584 0.00056 -0.00073 0.00605 0.00544 1.89127 A10 1.97902 -0.00152 0.00100 0.00277 0.00386 1.98289 A11 1.88774 0.00035 0.00051 -0.00113 -0.00052 1.88722 A12 1.93335 -0.00162 0.00003 -0.01408 -0.01413 1.91922 A13 1.94296 -0.00015 -0.00024 -0.01092 -0.01150 1.93146 A14 1.95575 0.00027 0.00170 0.00736 0.00915 1.96490 A15 1.89175 -0.00016 -0.00110 -0.00276 -0.00384 1.88791 A16 1.87773 -0.00099 0.00197 0.00584 0.00794 1.88567 A17 1.86226 0.00075 -0.00132 0.00003 -0.00131 1.86094 A18 1.93144 0.00032 -0.00109 0.00005 -0.00105 1.93040 A19 1.96025 0.00036 0.00103 -0.00027 0.00045 1.96070 A20 1.81895 0.00128 -0.00235 -0.00931 -0.01158 1.80737 A21 1.88976 -0.00041 0.00204 0.01079 0.01282 1.90257 A22 1.96471 -0.00068 -0.00123 -0.00046 -0.00173 1.96298 A23 1.89995 -0.00004 0.00070 0.00255 0.00323 1.90318 A24 1.92820 -0.00049 -0.00002 -0.00327 -0.00323 1.92497 A25 1.98589 -0.00243 0.00321 0.00708 0.01035 1.99624 A26 1.95472 0.00064 -0.00011 -0.00270 -0.00301 1.95171 A27 1.88830 0.00046 -0.00143 -0.00162 -0.00298 1.88532 A28 1.96072 0.00169 0.00019 -0.00231 -0.00208 1.95864 A29 1.85406 0.00026 -0.00157 -0.00355 -0.00513 1.84893 A30 1.80652 -0.00047 -0.00086 0.00257 0.00170 1.80822 A31 1.87407 -0.00019 -0.00094 -0.00449 -0.00547 1.86860 A32 1.88967 -0.00082 0.00191 0.00647 0.00841 1.89808 A33 1.92074 0.00119 -0.00213 -0.00748 -0.00962 1.91112 A34 1.94256 0.00038 0.00008 -0.00006 0.00003 1.94259 A35 1.96389 -0.00057 0.00106 0.00290 0.00386 1.96774 A36 1.87203 0.00001 0.00007 0.00274 0.00285 1.87488 A37 2.11471 0.00838 -0.00710 -0.02438 -0.03148 2.08323 A38 1.89801 -0.00337 -0.00072 -0.00130 -0.00203 1.89599 A39 1.87931 0.00149 -0.00106 -0.00155 -0.00261 1.87670 A40 1.90323 0.00062 0.00020 0.00641 0.00661 1.90984 A41 2.01894 -0.00115 0.00320 0.00791 0.01087 2.02981 A42 1.86684 0.00154 -0.00149 -0.00301 -0.00449 1.86235 A43 1.99990 0.00232 0.00074 0.01411 0.01487 2.01478 A44 1.76849 0.00082 0.00038 0.00693 0.00732 1.77581 A45 1.78477 -0.00054 -0.00048 -0.00714 -0.00762 1.77714 A46 2.00391 -0.00038 -0.00143 -0.01108 -0.01256 1.99135 A47 2.01308 -0.00090 -0.00015 -0.00558 -0.00573 2.00735 A48 1.86502 -0.00127 0.00112 0.00447 0.00559 1.87061 A49 1.92275 0.00040 -0.00621 -0.02703 -0.03324 1.88950 A50 1.90446 0.00313 -0.00884 -0.03420 -0.04304 1.86142 D1 -3.12369 0.00004 -0.00284 -0.00162 -0.00444 -3.12813 D2 -0.97446 -0.00042 -0.00220 0.00573 0.00350 -0.97097 D3 1.12974 -0.00048 -0.00249 -0.00093 -0.00337 1.12636 D4 -1.06690 -0.00010 -0.00239 -0.00957 -0.01190 -1.07880 D5 1.08232 -0.00056 -0.00174 -0.00223 -0.00396 1.07836 D6 -3.09666 -0.00061 -0.00204 -0.00888 -0.01083 -3.10749 D7 1.08905 0.00026 -0.00243 -0.00663 -0.00906 1.07999 D8 -3.04491 -0.00021 -0.00178 0.00072 -0.00112 -3.04604 D9 -0.94071 -0.00026 -0.00207 -0.00594 -0.00800 -0.94871 D10 -3.03685 -0.00008 0.00621 0.02908 0.03521 -3.00164 D11 1.15430 0.00005 0.00671 0.03614 0.04294 1.19724 D12 -0.96321 0.00103 0.00461 0.03334 0.03796 -0.92526 D13 1.09024 0.00008 -0.00156 -0.01326 -0.01498 1.07526 D14 -3.12777 -0.00085 -0.00121 -0.01533 -0.01658 3.13883 D15 -1.04068 -0.00166 0.00021 -0.01413 -0.01392 -1.05459 D16 0.95715 -0.00032 0.00412 0.03055 0.03458 0.99173 D17 -1.14664 0.00086 0.00057 0.02562 0.02619 -1.12045 D18 3.00014 0.00040 0.00156 0.02266 0.02422 3.02436 D19 -1.14611 -0.00252 0.00403 0.01761 0.02160 -1.12451 D20 3.03328 -0.00133 0.00048 0.01268 0.01322 3.04650 D21 0.89688 -0.00180 0.00148 0.00972 0.01124 0.90812 D22 2.98565 0.00033 0.00294 0.03462 0.03747 3.02313 D23 0.88186 0.00152 -0.00061 0.02968 0.02909 0.91095 D24 -1.25454 0.00106 0.00038 0.02673 0.02711 -1.22743 D25 -2.04214 0.00318 0.05230 0.41623 0.46860 -1.57354 D26 0.04003 0.00363 0.05161 0.42008 0.47157 0.51160 D27 2.16618 0.00179 0.05303 0.41010 0.46318 2.62936 D28 -0.83946 -0.00013 -0.00074 -0.02874 -0.02934 -0.86880 D29 1.29227 0.00008 -0.00325 -0.03544 -0.03857 1.25370 D30 -2.93791 -0.00003 -0.00343 -0.03895 -0.04235 -2.98025 D31 1.30963 -0.00055 0.00257 -0.02254 -0.01994 1.28969 D32 -2.84183 -0.00035 0.00006 -0.02925 -0.02917 -2.87099 D33 -0.78881 -0.00045 -0.00011 -0.03276 -0.03294 -0.82176 D34 -2.90031 -0.00029 0.00165 -0.01945 -0.01775 -2.91806 D35 -0.76859 -0.00009 -0.00086 -0.02615 -0.02697 -0.79556 D36 1.28443 -0.00020 -0.00104 -0.02966 -0.03075 1.25367 D37 -0.97167 -0.00051 0.00189 -0.00157 0.00028 -0.97139 D38 -3.11290 0.00018 -0.00010 0.00343 0.00336 -3.10954 D39 1.14199 -0.00032 0.00091 -0.00001 0.00092 1.14291 D40 -1.46731 0.00013 -0.00821 0.00462 -0.00360 -1.47090 D41 0.77995 0.00093 -0.00531 0.00516 -0.00013 0.77981 D42 2.75996 0.00097 -0.00727 0.00587 -0.00142 2.75854 D43 2.76922 -0.00130 -0.00502 0.01700 0.01200 2.78122 D44 -1.26671 -0.00049 -0.00213 0.01753 0.01546 -1.25125 D45 0.71330 -0.00046 -0.00409 0.01824 0.01417 0.72747 D46 0.62522 -0.00018 -0.00467 0.01966 0.01498 0.64020 D47 2.87247 0.00062 -0.00177 0.02019 0.01844 2.89091 D48 -1.43070 0.00066 -0.00373 0.02090 0.01716 -1.41354 D49 -2.66615 -0.00006 0.02693 0.16720 0.19420 -2.47195 D50 -0.53736 0.00083 0.02584 0.16059 0.18639 -0.35098 D51 1.59072 -0.00005 0.02586 0.16119 0.18701 1.77773 D52 -2.99686 0.00057 -0.00046 0.03357 0.03311 -2.96374 D53 -0.89767 0.00047 0.00018 0.03455 0.03471 -0.86296 D54 1.14336 0.00066 0.00025 0.03741 0.03759 1.18095 D55 1.04213 0.00031 -0.00321 0.03321 0.03008 1.07221 D56 3.14132 0.00020 -0.00257 0.03419 0.03167 -3.11019 D57 -1.10084 0.00040 -0.00250 0.03705 0.03455 -1.06629 D58 -0.92128 -0.00009 -0.00136 0.03329 0.03195 -0.88933 D59 1.17791 -0.00020 -0.00072 0.03427 0.03355 1.21146 D60 -3.06425 -0.00000 -0.00065 0.03713 0.03643 -3.02782 D61 -0.92269 -0.00033 0.00578 0.01511 0.02094 -0.90175 D62 1.33774 -0.00169 0.01027 0.02057 0.03086 1.36860 D63 -2.95278 -0.00090 0.00802 0.01682 0.02488 -2.92790 D64 -3.08875 -0.00040 -0.00055 0.00528 0.00476 -3.08399 D65 1.12915 0.00050 -0.00234 0.00021 -0.00212 1.12703 D66 -0.97267 0.00061 -0.00320 -0.00529 -0.00852 -0.98119 D67 2.62533 0.00113 -0.02160 -0.11632 -0.13784 2.48749 D68 0.45730 -0.00025 -0.02047 -0.11526 -0.13579 0.32150 D69 -1.46700 0.00100 -0.02166 -0.12004 -0.14171 -1.60871 D70 -3.10125 0.00006 -0.01664 -0.10934 -0.12605 3.05589 D71 1.01662 -0.00316 -0.01708 -0.12540 -0.14242 0.87420 D72 -1.23938 -0.00059 -0.01671 -0.11316 -0.12987 -1.36925 D73 3.09067 0.00133 0.01976 0.14401 0.16374 -3.02877 D74 -1.01033 0.00332 0.02024 0.15320 0.17346 -0.83687 D75 1.24039 0.00103 0.01915 0.13776 0.15692 1.39731 Item Value Threshold Converged? Maximum Force 0.025873 0.002500 NO RMS Force 0.003356 0.001667 NO Maximum Displacement 0.683894 0.010000 NO RMS Displacement 0.095471 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533491 0.000000 3 C 2.470715 1.545601 0.000000 4 C 2.884364 2.537836 1.540042 0.000000 5 C 2.412217 2.933725 2.562351 1.544549 0.000000 6 C 3.141269 3.911898 3.354487 2.593582 1.541378 7 O 1.442856 2.417923 3.749204 4.209414 3.631602 8 O 2.410271 1.409823 2.474267 3.029958 3.488926 9 O 2.931867 2.464029 1.415196 2.392583 3.060455 10 O 3.569126 2.936110 2.331973 1.426967 2.471164 11 O 1.408206 2.417536 2.861830 2.465572 1.431561 12 O 3.736671 4.849930 4.601767 3.781434 2.380393 13 P 2.652927 3.958451 5.119601 5.376261 4.410814 14 O 3.845562 4.938700 6.225822 6.690780 5.832773 15 O 2.752316 4.231916 4.964448 5.115762 3.985103 16 O 3.408782 4.680809 5.746791 5.593416 4.443760 17 H 1.092864 2.156251 2.698574 3.245729 2.721560 18 H 2.154334 1.105292 2.161882 3.479268 3.921024 19 H 3.427755 2.161257 1.103739 2.136018 3.474753 20 H 3.818443 3.479950 2.164087 1.099364 2.168490 21 H 3.273685 3.791134 3.460468 2.153894 1.097589 22 H 4.079940 4.587619 3.691228 2.752378 2.163786 23 H 2.891417 3.651284 3.138734 2.901232 2.169025 24 H 2.820264 1.949799 2.459696 2.554143 3.148942 25 H 3.212073 2.588232 1.942878 3.238415 3.898042 26 H 3.781652 3.466273 3.111449 1.974423 2.428410 27 H 4.413153 5.540989 5.215980 4.501055 3.221971 28 H 3.723002 5.203368 5.914109 6.008254 4.791922 29 H 4.278208 5.608479 6.651875 6.471868 5.232900 6 7 8 9 10 6 C 0.000000 7 O 4.363356 0.000000 8 O 4.794431 2.774731 0.000000 9 O 3.171861 4.254880 3.712009 0.000000 10 O 3.821833 4.620789 2.728739 3.561106 0.000000 11 O 2.468652 2.296234 2.849614 3.490335 3.046248 12 O 1.417209 4.627084 5.597207 4.488695 4.800493 13 P 4.776278 1.628515 4.360723 5.384614 5.912873 14 O 6.141276 2.619742 5.293616 6.409753 7.196787 15 O 3.789360 2.583243 5.044204 4.835957 6.006708 16 O 4.998367 2.567205 4.713731 6.258670 5.879677 17 H 2.888732 2.075623 3.343058 2.586000 4.243347 18 H 4.680927 2.687626 2.067202 2.654676 3.922594 19 H 4.337077 4.559523 2.669439 2.078549 2.405518 20 H 2.675749 5.206252 4.061539 2.538721 2.081584 21 H 2.123569 4.283657 4.026589 4.089319 2.583574 22 H 1.101875 5.381308 5.438976 3.412419 3.961161 23 H 1.095947 4.130265 4.781256 2.571207 4.264076 24 H 4.591502 3.401283 0.969787 3.837868 1.895126 25 H 4.014923 4.339581 3.874494 0.971532 4.253586 26 H 3.857269 4.694943 3.095791 4.288131 0.970174 27 H 1.933572 5.287059 6.413141 4.860993 5.627334 28 H 4.430477 3.434719 5.987957 5.709501 6.912024 29 H 5.612272 3.410707 5.683350 7.070653 6.804162 11 12 13 14 15 11 O 0.000000 12 O 2.849180 0.000000 13 P 3.082921 4.579328 0.000000 14 O 4.502053 5.938086 1.468509 0.000000 15 O 3.048297 3.477717 1.700955 2.662581 0.000000 16 O 3.146050 4.512348 1.678754 2.656965 2.719958 17 H 2.081721 3.520301 2.841100 3.914885 2.353668 18 H 3.353103 5.628967 4.183129 4.883324 4.491249 19 H 3.819965 5.620618 6.040620 7.070995 6.018674 20 H 3.384278 3.964233 6.287010 7.609919 5.807305 21 H 1.998295 2.499824 4.924377 6.384961 4.604556 22 H 3.398238 2.087397 5.874381 7.235793 4.861489 23 H 2.737809 2.100123 4.555722 5.789134 3.420048 24 H 2.805649 5.413018 4.888136 5.966571 5.451851 25 H 4.078103 5.255751 5.500371 6.339972 5.042865 26 H 2.937173 4.587751 5.829570 7.167474 5.983001 27 H 3.709939 0.969652 5.089660 6.344713 3.743916 28 H 3.915016 3.871830 2.208693 2.801788 0.973390 29 H 4.010391 4.928548 2.170445 2.762603 3.007836 16 17 18 19 20 16 O 0.000000 17 H 3.897099 0.000000 18 H 5.203531 2.434725 0.000000 19 H 6.640979 3.729684 2.539865 0.000000 20 H 6.522840 3.959802 4.292342 2.532721 0.000000 21 H 4.576237 3.714212 4.846228 4.223271 2.619134 22 H 6.050825 3.826468 5.354983 4.510238 2.383571 23 H 5.141932 2.291316 4.197729 4.165543 3.010440 24 H 4.986688 3.765082 2.825879 2.568554 3.559064 25 H 6.571970 2.787172 2.354598 2.350598 3.458431 26 H 5.525769 4.540973 4.530124 3.340696 2.613201 27 H 5.157053 3.989520 6.217666 6.238897 4.534757 28 H 3.015313 3.292197 5.427208 6.976973 6.648486 29 H 0.976354 4.628931 6.078990 7.575926 7.356328 21 22 23 24 25 21 H 0.000000 22 H 2.500936 0.000000 23 H 3.037337 1.771548 0.000000 24 H 3.493919 5.110364 4.774999 0.000000 25 H 4.952829 4.327110 3.274751 4.197408 0.000000 26 H 2.143936 4.043708 4.493026 2.202649 5.026493 27 H 3.412121 2.343478 2.309333 6.278940 5.581600 28 H 5.317608 5.462684 4.087767 6.388818 5.903718 29 H 5.312764 6.660199 5.748104 5.961280 7.372599 26 27 28 29 26 H 0.000000 27 H 5.479144 0.000000 28 H 6.833341 3.968197 0.000000 29 H 6.412956 5.458324 2.985273 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054668 -0.525940 0.348075 2 6 0 -1.019455 -1.612252 0.481419 3 6 0 -2.352455 -0.886235 0.772786 4 6 0 -2.668377 0.135453 -0.335400 5 6 0 -1.469986 1.061240 -0.639387 6 6 0 -1.354913 2.280830 0.296137 7 8 0 1.317498 -1.160055 0.056544 8 8 0 -1.050045 -2.402007 -0.686037 9 8 0 -2.338288 -0.200073 2.010429 10 8 0 -3.024074 -0.680302 -1.450864 11 8 0 -0.242351 0.330396 -0.729660 12 8 0 -0.369820 3.137051 -0.256092 13 15 0 2.678591 -0.265915 0.055778 14 8 0 3.870714 -0.931293 0.596732 15 8 0 2.191329 1.107247 0.933416 16 8 0 2.789934 0.189660 -1.556138 17 1 0 0.136744 0.016801 1.293088 18 1 0 -0.771989 -2.241102 1.356050 19 1 0 -3.163483 -1.634617 0.752852 20 1 0 -3.525458 0.749003 -0.023037 21 1 0 -1.603075 1.468175 -1.650027 22 1 0 -2.335541 2.780539 0.348941 23 1 0 -1.103743 1.943222 1.308084 24 1 0 -1.679446 -2.008323 -1.310020 25 1 0 -2.109598 -0.845120 2.699987 26 1 0 -2.669499 -0.287456 -2.263998 27 1 0 -0.263745 3.875686 0.363094 28 1 0 2.967948 1.680515 1.058776 29 1 0 3.645965 0.647831 -1.658890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7198128 0.3495178 0.2957391 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1499.5041992920 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.82743122 A.U. after 13 cycles Convg = 0.4764D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.035323918 RMS 0.005045961 Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.42D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00246 0.00397 0.00647 0.00996 0.01190 Eigenvalues --- 0.01320 0.01347 0.01370 0.02461 0.03079 Eigenvalues --- 0.03420 0.03829 0.04432 0.04706 0.04990 Eigenvalues --- 0.05050 0.05359 0.05466 0.05503 0.05600 Eigenvalues --- 0.05982 0.05993 0.06304 0.06547 0.06652 Eigenvalues --- 0.07098 0.07386 0.07460 0.09708 0.10623 Eigenvalues --- 0.10923 0.11001 0.13571 0.14246 0.14796 Eigenvalues --- 0.15063 0.15607 0.15999 0.16010 0.16016 Eigenvalues --- 0.16140 0.16448 0.17010 0.17140 0.17803 Eigenvalues --- 0.19135 0.20302 0.21523 0.21944 0.22073 Eigenvalues --- 0.23777 0.25585 0.26444 0.27051 0.27223 Eigenvalues --- 0.28222 0.29726 0.34199 0.34376 0.34410 Eigenvalues --- 0.34494 0.34607 0.34742 0.35134 0.37486 Eigenvalues --- 0.39141 0.41124 0.41555 0.41796 0.42645 Eigenvalues --- 0.51176 0.51370 0.51437 0.51540 0.58565 Eigenvalues --- 0.76934 0.77694 0.89065 0.98796 1.00938 Eigenvalues --- 1.819991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.34579 0.65421 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05597247 RMS(Int)= 0.00236219 Iteration 2 RMS(Cart)= 0.00250315 RMS(Int)= 0.00010181 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00010171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89788 0.00131 -0.00106 0.00283 0.00176 2.89963 R2 2.72660 -0.01058 -0.00897 0.00030 -0.00867 2.71793 R3 2.66112 0.00173 -0.00358 0.00606 0.00251 2.66364 R4 2.06521 0.00080 0.00173 -0.00130 0.00043 2.06564 R5 2.92076 0.00188 0.00087 0.00471 0.00548 2.92624 R6 2.66418 -0.00634 -0.00225 -0.00105 -0.00330 2.66088 R7 2.08870 -0.00366 0.00113 -0.00306 -0.00193 2.08677 R8 2.91026 0.00280 0.00018 0.00327 0.00341 2.91367 R9 2.67433 0.00582 0.00491 -0.00027 0.00464 2.67898 R10 2.08577 -0.00205 -0.00062 -0.00074 -0.00136 2.08441 R11 2.91877 -0.00144 0.00275 -0.00821 -0.00543 2.91334 R12 2.69658 0.00685 -0.00405 0.00624 0.00219 2.69877 R13 2.07750 -0.00061 0.00112 -0.00121 -0.00009 2.07741 R14 2.91278 -0.00447 -0.00182 -0.00190 -0.00372 2.90906 R15 2.70526 -0.00081 -0.00287 0.00238 -0.00040 2.70486 R16 2.07414 0.00100 -0.00004 -0.00006 -0.00010 2.07405 R17 2.67814 0.00107 0.00150 0.00023 0.00174 2.67987 R18 2.08224 0.00042 0.00043 -0.00038 0.00004 2.08228 R19 2.07104 0.00079 0.00078 -0.00098 -0.00020 2.07084 R20 3.07745 -0.01496 -0.00814 -0.00359 -0.01173 3.06572 R21 1.83263 0.00213 -0.00027 0.00032 0.00005 1.83268 R22 1.83593 -0.00118 -0.00061 0.00014 -0.00047 1.83546 R23 1.83336 0.00086 -0.00044 0.00103 0.00059 1.83396 R24 1.83238 -0.00073 -0.00044 0.00023 -0.00021 1.83216 R25 2.77508 0.00827 0.00212 -0.00044 0.00168 2.77676 R26 3.21434 -0.03532 -0.02680 0.00338 -0.02342 3.19092 R27 3.17239 -0.03115 -0.02338 0.00275 -0.02064 3.15175 R28 1.83944 -0.00138 0.00064 -0.00454 -0.00391 1.83553 R29 1.84504 -0.00246 -0.00087 -0.00354 -0.00441 1.84063 A1 1.89578 -0.00280 -0.00264 0.00235 -0.00021 1.89557 A2 1.92793 0.00327 0.00380 0.00643 0.00993 1.93786 A3 1.90627 0.00236 0.00047 -0.00616 -0.00569 1.90058 A4 1.87258 -0.00020 0.00353 0.00609 0.00968 1.88226 A5 1.90418 0.00008 -0.00146 -0.00368 -0.00517 1.89901 A6 1.95587 -0.00286 -0.00375 -0.00472 -0.00838 1.94748 A7 1.86266 -0.00301 0.00404 0.00890 0.01237 1.87503 A8 1.91773 0.00749 -0.00776 0.02128 0.01363 1.93137 A9 1.89127 0.00032 -0.00356 -0.00453 -0.00793 1.88335 A10 1.98289 -0.00259 -0.00253 0.00166 -0.00095 1.98193 A11 1.88722 0.00320 0.00034 0.00029 0.00078 1.88800 A12 1.91922 -0.00526 0.00924 -0.02712 -0.01794 1.90129 A13 1.93146 0.00280 0.00752 0.01139 0.01847 1.94993 A14 1.96490 0.00010 -0.00599 -0.00464 -0.01051 1.95438 A15 1.88791 -0.00151 0.00251 -0.00089 0.00172 1.88963 A16 1.88567 -0.00485 -0.00519 -0.00833 -0.01333 1.87234 A17 1.86094 0.00230 0.00086 0.00141 0.00233 1.86327 A18 1.93040 0.00136 0.00069 0.00154 0.00214 1.93254 A19 1.96070 -0.00217 -0.00030 0.00261 0.00206 1.96276 A20 1.80737 0.00966 0.00757 0.01586 0.02359 1.83097 A21 1.90257 -0.00198 -0.00838 -0.00041 -0.00868 1.89389 A22 1.96298 -0.00508 0.00113 -0.01168 -0.01063 1.95235 A23 1.90318 0.00193 -0.00211 0.00176 -0.00021 1.90296 A24 1.92497 -0.00220 0.00211 -0.00775 -0.00573 1.91924 A25 1.99624 -0.00265 -0.00677 0.00591 -0.00076 1.99549 A26 1.95171 0.00218 0.00197 -0.00935 -0.00762 1.94409 A27 1.88532 -0.00027 0.00195 -0.00338 -0.00141 1.88392 A28 1.95864 0.00004 0.00136 0.00748 0.00896 1.96760 A29 1.84893 0.00093 0.00336 -0.00402 -0.00073 1.84819 A30 1.80822 -0.00005 -0.00111 0.00283 0.00174 1.80996 A31 1.86860 0.00024 0.00358 -0.00402 -0.00044 1.86817 A32 1.89808 -0.00163 -0.00550 0.00521 -0.00030 1.89778 A33 1.91112 0.00182 0.00629 -0.00263 0.00367 1.91478 A34 1.94259 0.00054 -0.00002 0.00116 0.00114 1.94373 A35 1.96774 -0.00101 -0.00252 -0.00064 -0.00313 1.96461 A36 1.87488 0.00004 -0.00187 0.00111 -0.00077 1.87411 A37 2.08323 0.01541 0.02059 0.00229 0.02288 2.10612 A38 1.89599 -0.00880 0.00133 -0.01548 -0.01415 1.88183 A39 1.87670 0.00243 0.00171 -0.00001 0.00169 1.87839 A40 1.90984 -0.00236 -0.00432 -0.00379 -0.00811 1.90173 A41 2.02981 -0.00341 -0.00711 0.00280 -0.00461 2.02520 A42 1.86235 0.00275 0.00294 -0.00167 0.00127 1.86361 A43 2.01478 0.00234 -0.00973 0.00882 -0.00092 2.01386 A44 1.77581 0.00231 -0.00479 0.00620 0.00141 1.77722 A45 1.77714 -0.00102 0.00499 0.00184 0.00682 1.78397 A46 1.99135 -0.00049 0.00822 -0.00910 -0.00086 1.99049 A47 2.00735 -0.00109 0.00375 -0.00716 -0.00342 2.00394 A48 1.87061 -0.00192 -0.00366 0.00173 -0.00193 1.86868 A49 1.88950 0.00067 0.02175 -0.00933 0.01241 1.90192 A50 1.86142 0.00576 0.02816 -0.00739 0.02077 1.88219 D1 -3.12813 0.00123 0.00290 0.02512 0.02797 -3.10015 D2 -0.97097 0.00066 -0.00229 0.04558 0.04333 -0.92763 D3 1.12636 -0.00111 0.00221 0.02242 0.02466 1.15103 D4 -1.07880 0.00120 0.00778 0.03758 0.04542 -1.03338 D5 1.07836 0.00063 0.00259 0.05804 0.06077 1.13914 D6 -3.10749 -0.00113 0.00709 0.03488 0.04210 -3.06539 D7 1.07999 0.00141 0.00593 0.03174 0.03757 1.11756 D8 -3.04604 0.00083 0.00074 0.05220 0.05293 -2.99311 D9 -0.94871 -0.00093 0.00523 0.02905 0.03426 -0.91445 D10 -3.00164 0.00093 -0.02303 0.03356 0.01046 -2.99118 D11 1.19724 -0.00133 -0.02809 0.02120 -0.00681 1.19042 D12 -0.92526 0.00219 -0.02483 0.02538 0.00054 -0.92472 D13 1.07526 0.00173 0.00980 -0.00141 0.00816 1.08342 D14 3.13883 0.00006 0.01085 0.00858 0.01938 -3.12498 D15 -1.05459 -0.00166 0.00910 0.00519 0.01426 -1.04033 D16 0.99173 -0.00286 -0.02262 -0.03688 -0.05955 0.93218 D17 -1.12045 0.00131 -0.01713 -0.03109 -0.04819 -1.16863 D18 3.02436 0.00059 -0.01584 -0.02938 -0.04525 2.97911 D19 -1.12451 -0.00856 -0.01413 -0.07075 -0.08490 -1.20941 D20 3.04650 -0.00439 -0.00865 -0.06497 -0.07353 2.97296 D21 0.90812 -0.00511 -0.00735 -0.06326 -0.07060 0.83752 D22 3.02313 -0.00243 -0.02451 -0.03742 -0.06201 2.96112 D23 0.91095 0.00174 -0.01903 -0.03163 -0.05064 0.86031 D24 -1.22743 0.00101 -0.01774 -0.02993 -0.04770 -1.27513 D25 -1.57354 -0.00003 -0.30656 0.14029 -0.16606 -1.73960 D26 0.51160 -0.00029 -0.30851 0.16778 -0.14098 0.37063 D27 2.62936 -0.00181 -0.30302 0.14943 -0.15355 2.47581 D28 -0.86880 0.00022 0.01920 0.00759 0.02692 -0.84188 D29 1.25370 -0.00098 0.02523 0.00491 0.03027 1.28397 D30 -2.98025 0.00055 0.02770 0.00395 0.03179 -2.94846 D31 1.28969 -0.00111 0.01304 0.00354 0.01658 1.30627 D32 -2.87099 -0.00232 0.01908 0.00086 0.01993 -2.85106 D33 -0.82176 -0.00078 0.02155 -0.00010 0.02145 -0.80031 D34 -2.91806 -0.00081 0.01161 0.00177 0.01342 -2.90464 D35 -0.79556 -0.00201 0.01765 -0.00091 0.01678 -0.77879 D36 1.25367 -0.00047 0.02012 -0.00187 0.01830 1.27197 D37 -0.97139 -0.00004 -0.00018 -0.00037 -0.00071 -0.97209 D38 -3.10954 -0.00025 -0.00220 -0.00591 -0.00796 -3.11750 D39 1.14291 -0.00095 -0.00060 -0.00361 -0.00421 1.13870 D40 -1.47090 0.00256 0.00235 0.01180 0.01412 -1.45679 D41 0.77981 0.00226 0.00009 0.01907 0.01916 0.79897 D42 2.75854 0.00319 0.00093 0.01557 0.01645 2.77499 D43 2.78122 -0.00488 -0.00785 -0.00233 -0.01012 2.77110 D44 -1.25125 -0.00518 -0.01011 0.00494 -0.00508 -1.25634 D45 0.72747 -0.00426 -0.00927 0.00144 -0.00779 0.71968 D46 0.64020 -0.00002 -0.00980 0.01419 0.00437 0.64457 D47 2.89091 -0.00032 -0.01206 0.02146 0.00941 2.90032 D48 -1.41354 0.00061 -0.01122 0.01796 0.00670 -1.40685 D49 -2.47195 -0.00166 -0.12705 0.03533 -0.09155 -2.56350 D50 -0.35098 -0.00089 -0.12194 0.04226 -0.07988 -0.43086 D51 1.77773 -0.00352 -0.12235 0.03086 -0.09144 1.68629 D52 -2.96374 0.00102 -0.02166 0.01817 -0.00358 -2.96732 D53 -0.86296 0.00089 -0.02271 0.02014 -0.00264 -0.86560 D54 1.18095 0.00102 -0.02459 0.02298 -0.00167 1.17927 D55 1.07221 0.00026 -0.01968 0.01932 -0.00029 1.07192 D56 -3.11019 0.00013 -0.02072 0.02129 0.00065 -3.10955 D57 -1.06629 0.00026 -0.02260 0.02413 0.00161 -1.06467 D58 -0.88933 -0.00022 -0.02090 0.01466 -0.00625 -0.89558 D59 1.21146 -0.00034 -0.02195 0.01664 -0.00531 1.20615 D60 -3.02782 -0.00021 -0.02383 0.01947 -0.00434 -3.03216 D61 -0.90175 -0.00259 -0.01370 -0.02498 -0.03866 -0.94041 D62 1.36860 -0.00433 -0.02019 -0.01844 -0.03861 1.32999 D63 -2.92790 -0.00326 -0.01628 -0.01824 -0.03446 -2.96236 D64 -3.08399 -0.00076 -0.00311 0.00884 0.00572 -3.07827 D65 1.12703 0.00077 0.00139 0.00433 0.00572 1.13275 D66 -0.98119 0.00104 0.00557 0.00251 0.00809 -0.97310 D67 2.48749 0.00244 0.09018 -0.06042 0.02972 2.51721 D68 0.32150 0.00006 0.08884 -0.05857 0.03031 0.35181 D69 -1.60871 0.00171 0.09271 -0.06284 0.02987 -1.57884 D70 3.05589 0.00034 0.08246 -0.06343 0.01906 3.07495 D71 0.87420 -0.00386 0.09317 -0.07344 0.01971 0.89391 D72 -1.36925 -0.00048 0.08496 -0.05851 0.02645 -1.34280 D73 -3.02877 0.00180 -0.10712 0.08234 -0.02477 -3.05354 D74 -0.83687 0.00335 -0.11348 0.09048 -0.02301 -0.85989 D75 1.39731 0.00027 -0.10266 0.07433 -0.02833 1.36898 Item Value Threshold Converged? Maximum Force 0.035324 0.002500 NO RMS Force 0.005046 0.001667 NO Maximum Displacement 0.342688 0.010000 NO RMS Displacement 0.056202 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534420 0.000000 3 C 2.485126 1.548502 0.000000 4 C 2.888811 2.557829 1.541845 0.000000 5 C 2.409698 2.946210 2.563228 1.541675 0.000000 6 C 3.123789 3.893236 3.344865 2.588881 1.539411 7 O 1.438268 2.414844 3.755369 4.210838 3.632169 8 O 2.421088 1.408076 2.474539 3.098853 3.569303 9 O 2.968146 2.459824 1.417653 2.384405 3.060338 10 O 3.587616 3.002121 2.355785 1.428125 2.460888 11 O 1.409536 2.427675 2.862563 2.456626 1.431350 12 O 3.714790 4.835089 4.595026 3.777857 2.379115 13 P 2.661017 3.958118 5.141735 5.390226 4.428067 14 O 3.856574 4.931592 6.249262 6.705078 5.851253 15 O 2.779287 4.249692 5.027403 5.171966 4.037681 16 O 3.399663 4.679160 5.747298 5.587763 4.448172 17 H 1.093090 2.153047 2.728985 3.251905 2.705079 18 H 2.148460 1.104273 2.164256 3.489775 3.913210 19 H 3.436212 2.164560 1.103021 2.138838 3.473840 20 H 3.819764 3.488668 2.159193 1.099317 2.165775 21 H 3.276417 3.820426 3.463140 2.150292 1.097538 22 H 4.065804 4.572287 3.679948 2.748727 2.161854 23 H 2.872079 3.614145 3.128180 2.899054 2.169903 24 H 2.899104 1.938830 2.413287 2.649241 3.326432 25 H 3.257315 2.582728 1.946002 3.233708 3.900653 26 H 3.848747 3.587398 3.151671 1.970298 2.423657 27 H 4.385211 5.513811 5.205841 4.498098 3.220788 28 H 3.746575 5.219786 5.975531 6.057676 4.835187 29 H 4.272753 5.608450 6.654921 6.461980 5.230549 6 7 8 9 10 6 C 0.000000 7 O 4.348993 0.000000 8 O 4.839912 2.764157 0.000000 9 O 3.156549 4.285717 3.703903 0.000000 10 O 3.810784 4.638794 2.859757 3.570287 0.000000 11 O 2.474207 2.301726 2.907403 3.512467 3.029295 12 O 1.418128 4.610490 5.655067 4.479902 4.787321 13 P 4.795565 1.622307 4.351361 5.445460 5.923707 14 O 6.166734 2.614370 5.248962 6.481293 7.206492 15 O 3.848133 2.570222 5.065533 4.938483 6.052825 16 O 5.011762 2.560937 4.733851 6.291631 5.863391 17 H 2.848456 2.068098 3.345100 2.645512 4.262993 18 H 4.624879 2.690188 2.052134 2.627399 3.999245 19 H 4.331939 4.557493 2.643898 2.081636 2.430186 20 H 2.672165 5.204774 4.120563 2.509674 2.078491 21 H 2.121265 4.294180 4.143695 4.083715 2.565343 22 H 1.101897 5.368790 5.491276 3.381304 3.949392 23 H 1.095843 4.110383 4.791220 2.562219 4.260619 24 H 4.731074 3.468995 0.969811 3.801648 2.041997 25 H 3.995967 4.382597 3.844163 0.971284 4.273789 26 H 3.833442 4.780356 3.326711 4.300063 0.970488 27 H 1.935159 5.261451 6.455290 4.846708 5.615866 28 H 4.488120 3.425865 6.006051 5.815969 6.946320 29 H 5.624232 3.411197 5.701081 7.110877 6.777814 11 12 13 14 15 11 O 0.000000 12 O 2.856404 0.000000 13 P 3.104051 4.593167 0.000000 14 O 4.521776 5.959241 1.469400 0.000000 15 O 3.100361 3.513263 1.688563 2.651872 0.000000 16 O 3.149592 4.531272 1.667833 2.645382 2.699265 17 H 2.077293 3.465231 2.852029 3.941146 2.379802 18 H 3.354910 5.575357 4.176556 4.875576 4.476721 19 H 3.810274 5.616209 6.050684 7.080367 6.074586 20 H 3.378305 3.961941 6.303549 7.628566 5.869336 21 H 1.999411 2.500139 4.942430 6.402930 4.648372 22 H 3.401592 2.089007 5.893762 7.261682 4.921159 23 H 2.747505 2.098708 4.579029 5.821005 3.490207 24 H 2.971231 5.594028 4.982474 6.012121 5.586250 25 H 4.106945 5.244292 5.572830 6.426429 5.148084 26 H 2.963734 4.566519 5.896125 7.236290 6.059357 27 H 3.716411 0.969540 5.099573 6.364479 3.773371 28 H 3.956702 3.905566 2.204800 2.806483 0.971321 29 H 4.010161 4.942845 2.173900 2.774263 2.987642 16 17 18 19 20 16 O 0.000000 17 H 3.881905 0.000000 18 H 5.201748 2.410637 0.000000 19 H 6.626872 3.761292 2.563053 0.000000 20 H 6.521128 3.961307 4.285195 2.536374 0.000000 21 H 4.585969 3.696260 4.858701 4.223414 2.612610 22 H 6.063752 3.792985 5.300948 4.506855 2.380164 23 H 5.156567 2.252957 4.115277 4.160603 3.009417 24 H 5.130943 3.826799 2.777982 2.425717 3.631587 25 H 6.615893 2.859740 2.325674 2.353750 3.431108 26 H 5.568805 4.586836 4.657191 3.375865 2.572538 27 H 5.175645 3.926842 6.143537 6.233394 4.534329 28 H 2.990491 3.318410 5.415007 7.032418 6.706087 29 H 0.974020 4.619553 6.079955 7.564365 7.350609 21 22 23 24 25 21 H 0.000000 22 H 2.496136 0.000000 23 H 3.037361 1.770981 0.000000 24 H 3.728758 5.242603 4.861841 0.000000 25 H 4.952691 4.291290 3.256494 4.120575 0.000000 26 H 2.116658 3.997859 4.485278 2.511841 5.058837 27 H 3.412864 2.348260 2.305741 6.441480 5.560578 28 H 5.348263 5.522226 4.163413 6.523778 6.016830 29 H 5.308346 6.670524 5.768014 6.103558 7.427075 26 27 28 29 26 H 0.000000 27 H 5.454663 0.000000 28 H 6.891975 4.002737 0.000000 29 H 6.437017 5.476517 2.959634 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057060 -0.507931 0.341920 2 6 0 -1.002922 -1.605378 0.504684 3 6 0 -2.363887 -0.904745 0.738663 4 6 0 -2.670970 0.128245 -0.364023 5 6 0 -1.479793 1.067396 -0.639442 6 6 0 -1.380815 2.265188 0.322474 7 8 0 1.324049 -1.130734 0.067200 8 8 0 -0.998495 -2.469162 -0.607312 9 8 0 -2.401730 -0.219994 1.979399 10 8 0 -3.011052 -0.650057 -1.512123 11 8 0 -0.252712 0.337714 -0.742385 12 8 0 -0.394652 3.138949 -0.202036 13 15 0 2.689749 -0.255298 0.048432 14 8 0 3.882932 -0.938199 0.567178 15 8 0 2.238259 1.109379 0.934467 16 8 0 2.788834 0.209730 -1.550191 17 1 0 0.134743 0.050828 1.278190 18 1 0 -0.754211 -2.186009 1.410459 19 1 0 -3.158655 -1.668025 0.689640 20 1 0 -3.535702 0.729145 -0.048336 21 1 0 -1.612016 1.496352 -1.640993 22 1 0 -2.365141 2.757410 0.377231 23 1 0 -1.135591 1.910768 1.330007 24 1 0 -1.724966 -2.203591 -1.192329 25 1 0 -2.187110 -0.861772 2.676143 26 1 0 -2.714032 -0.182746 -2.309147 27 1 0 -0.293833 3.862212 0.435720 28 1 0 3.011708 1.687367 1.040166 29 1 0 3.633069 0.679873 -1.672453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7176437 0.3470628 0.2930519 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1496.3115969654 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.83077478 A.U. after 12 cycles Convg = 0.6588D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030515048 RMS 0.003955908 Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 4.09D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00246 0.00394 0.00632 0.01106 0.01217 Eigenvalues --- 0.01320 0.01331 0.01361 0.02431 0.03075 Eigenvalues --- 0.03313 0.03738 0.04450 0.04742 0.04951 Eigenvalues --- 0.05126 0.05357 0.05468 0.05525 0.05623 Eigenvalues --- 0.05978 0.06035 0.06304 0.06594 0.06672 Eigenvalues --- 0.07115 0.07326 0.07499 0.09766 0.10720 Eigenvalues --- 0.10931 0.11379 0.13580 0.14278 0.14829 Eigenvalues --- 0.15119 0.15581 0.15990 0.16000 0.16014 Eigenvalues --- 0.16165 0.16524 0.17014 0.17186 0.17377 Eigenvalues --- 0.19176 0.20468 0.21652 0.22012 0.22530 Eigenvalues --- 0.24539 0.25555 0.26489 0.26809 0.27409 Eigenvalues --- 0.28502 0.29819 0.34202 0.34376 0.34404 Eigenvalues --- 0.34487 0.34567 0.34742 0.35143 0.37480 Eigenvalues --- 0.39123 0.41107 0.41673 0.41909 0.42681 Eigenvalues --- 0.51258 0.51389 0.51453 0.51537 0.58442 Eigenvalues --- 0.76515 0.77093 0.88564 0.98792 1.00027 Eigenvalues --- 1.330201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78531 -0.14453 0.35922 Cosine: 0.972 > 0.840 Length: 0.721 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02975097 RMS(Int)= 0.00045597 Iteration 2 RMS(Cart)= 0.00053219 RMS(Int)= 0.00003131 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89963 0.00035 -0.00096 0.00184 0.00089 2.90053 R2 2.71793 -0.00985 -0.00307 -0.00514 -0.00820 2.70973 R3 2.66364 -0.00180 -0.00250 0.00346 0.00095 2.66459 R4 2.06564 0.00113 0.00086 -0.00035 0.00051 2.06615 R5 2.92624 -0.00241 -0.00070 -0.00094 -0.00167 2.92457 R6 2.66088 -0.00153 -0.00053 -0.00068 -0.00121 2.65967 R7 2.08677 -0.00213 0.00104 -0.00325 -0.00221 2.08456 R8 2.91367 -0.00313 -0.00063 -0.00072 -0.00135 2.91231 R9 2.67898 0.00427 0.00170 0.00265 0.00435 2.68333 R10 2.08441 -0.00137 -0.00005 -0.00141 -0.00146 2.08295 R11 2.91334 0.00006 0.00268 -0.00389 -0.00122 2.91212 R12 2.69877 0.00419 -0.00270 0.00381 0.00111 2.69988 R13 2.07741 -0.00013 0.00064 -0.00063 0.00001 2.07742 R14 2.90906 -0.00350 -0.00020 -0.00239 -0.00259 2.90648 R15 2.70486 -0.00314 -0.00149 0.00146 -0.00000 2.70486 R16 2.07405 0.00094 -0.00000 0.00004 0.00004 2.07409 R17 2.67987 0.00085 0.00045 0.00152 0.00197 2.68185 R18 2.08228 0.00029 0.00022 -0.00035 -0.00012 2.08216 R19 2.07084 0.00076 0.00047 -0.00164 -0.00116 2.06968 R20 3.06572 -0.01313 -0.00195 -0.00855 -0.01050 3.05522 R21 1.83268 0.00377 -0.00016 0.00350 0.00334 1.83602 R22 1.83546 -0.00105 -0.00023 -0.00008 -0.00032 1.83515 R23 1.83396 -0.00060 -0.00037 0.00050 0.00013 1.83409 R24 1.83216 -0.00062 -0.00020 0.00001 -0.00018 1.83198 R25 2.77676 0.00712 0.00080 0.00081 0.00162 2.77838 R26 3.19092 -0.03052 -0.00969 -0.00808 -0.01776 3.17316 R27 3.15175 -0.02659 -0.00841 -0.00736 -0.01577 3.13598 R28 1.83553 0.00015 0.00119 -0.00416 -0.00297 1.83256 R29 1.84063 -0.00096 0.00047 -0.00398 -0.00351 1.83712 A1 1.89557 -0.00097 -0.00141 0.00018 -0.00120 1.89437 A2 1.93786 0.00068 -0.00004 0.00352 0.00341 1.94127 A3 1.90058 0.00191 0.00148 -0.00091 0.00058 1.90116 A4 1.88226 -0.00180 -0.00014 -0.00154 -0.00164 1.88062 A5 1.89901 0.00018 0.00031 0.00052 0.00082 1.89982 A6 1.94748 -0.00008 -0.00026 -0.00176 -0.00202 1.94547 A7 1.87503 0.00021 -0.00044 0.00451 0.00404 1.87907 A8 1.93137 0.00391 -0.00719 0.01970 0.01262 1.94399 A9 1.88335 -0.00017 -0.00025 -0.00151 -0.00180 1.88154 A10 1.98193 -0.00395 -0.00118 -0.01437 -0.01546 1.96647 A11 1.88800 0.00076 0.00002 0.00897 0.00901 1.89701 A12 1.90129 -0.00066 0.00893 -0.01668 -0.00779 1.89350 A13 1.94993 -0.00160 0.00017 -0.00565 -0.00558 1.94435 A14 1.95438 0.00122 -0.00103 0.00373 0.00271 1.95709 A15 1.88963 -0.00044 0.00101 -0.00287 -0.00182 1.88781 A16 1.87234 -0.00092 0.00001 0.00054 0.00061 1.87295 A17 1.86327 0.00137 -0.00003 0.00383 0.00380 1.86707 A18 1.93254 0.00039 -0.00008 0.00046 0.00035 1.93289 A19 1.96276 0.00107 -0.00060 0.00231 0.00159 1.96435 A20 1.83097 0.00027 -0.00091 0.00147 0.00059 1.83156 A21 1.89389 -0.00109 -0.00274 0.00306 0.00031 1.89420 A22 1.95235 -0.00076 0.00290 -0.01501 -0.01211 1.94024 A23 1.90296 0.00003 -0.00111 0.00879 0.00774 1.91071 A24 1.91924 0.00047 0.00239 -0.00060 0.00181 1.92105 A25 1.99549 -0.00222 -0.00356 0.01120 0.00765 2.00314 A26 1.94409 0.00010 0.00272 -0.01186 -0.00925 1.93484 A27 1.88392 0.00078 0.00137 -0.00247 -0.00109 1.88283 A28 1.96760 0.00203 -0.00118 0.00966 0.00855 1.97615 A29 1.84819 0.00041 0.00200 -0.00587 -0.00388 1.84431 A30 1.80996 -0.00101 -0.00098 -0.00233 -0.00332 1.80664 A31 1.86817 0.00045 0.00206 -0.00243 -0.00037 1.86780 A32 1.89778 -0.00177 -0.00296 -0.00073 -0.00369 1.89409 A33 1.91478 0.00178 0.00267 0.00334 0.00601 1.92079 A34 1.94373 0.00044 -0.00025 -0.00022 -0.00048 1.94325 A35 1.96461 -0.00091 -0.00071 0.00003 -0.00068 1.96393 A36 1.87411 0.00001 -0.00086 0.00007 -0.00079 1.87332 A37 2.10612 0.01055 0.00639 0.01169 0.01809 2.12420 A38 1.88183 -0.00341 0.00377 -0.01426 -0.01049 1.87134 A39 1.87839 0.00179 0.00057 0.00183 0.00241 1.88080 A40 1.90173 -0.00015 -0.00063 -0.00711 -0.00774 1.89399 A41 2.02520 -0.00165 -0.00291 -0.00253 -0.00553 2.01967 A42 1.86361 0.00259 0.00134 0.00162 0.00296 1.86658 A43 2.01386 0.00220 -0.00515 0.00760 0.00244 2.01630 A44 1.77722 0.00087 -0.00293 0.00602 0.00309 1.78031 A45 1.78397 -0.00178 0.00127 0.00014 0.00141 1.78538 A46 1.99049 0.00025 0.00470 -0.00651 -0.00180 1.98869 A47 2.00394 -0.00037 0.00279 -0.00691 -0.00411 1.99983 A48 1.86868 -0.00138 -0.00159 0.00148 -0.00011 1.86857 A49 1.90192 0.00038 0.00928 -0.00510 0.00418 1.90610 A50 1.88219 0.00384 0.01100 0.00024 0.01124 1.89344 D1 -3.10015 0.00128 -0.00441 0.01443 0.01004 -3.09012 D2 -0.92763 -0.00101 -0.01056 0.01216 0.00159 -0.92605 D3 1.15103 0.00036 -0.00408 0.00238 -0.00168 1.14935 D4 -1.03338 -0.00112 -0.00548 0.01474 0.00930 -1.02408 D5 1.13914 -0.00341 -0.01163 0.01247 0.00085 1.13999 D6 -3.06539 -0.00204 -0.00515 0.00269 -0.00242 -3.06781 D7 1.11756 0.00053 -0.00481 0.01422 0.00942 1.12698 D8 -2.99311 -0.00175 -0.01096 0.01195 0.00097 -2.99214 D9 -0.91445 -0.00038 -0.00448 0.00217 -0.00230 -0.91675 D10 -2.99118 -0.00040 -0.01489 0.03188 0.01696 -2.97422 D11 1.19042 0.00039 -0.01396 0.02844 0.01451 1.20493 D12 -0.92472 0.00145 -0.01375 0.03118 0.01743 -0.90728 D13 1.08342 0.00017 0.00363 -0.00127 0.00233 1.08575 D14 -3.12498 -0.00172 0.00180 0.00004 0.00183 -3.12314 D15 -1.04033 -0.00269 0.00194 -0.00135 0.00061 -1.03973 D16 0.93218 -0.00010 0.00036 -0.00815 -0.00780 0.92438 D17 -1.16863 0.00135 0.00094 -0.00749 -0.00655 -1.17518 D18 2.97911 0.00038 0.00102 -0.00850 -0.00749 2.97162 D19 -1.20941 -0.00264 0.01047 -0.02705 -0.01659 -1.22600 D20 2.97296 -0.00119 0.01104 -0.02639 -0.01534 2.95763 D21 0.83752 -0.00216 0.01112 -0.02741 -0.01628 0.82124 D22 2.96112 0.00021 -0.00015 -0.00297 -0.00311 2.95801 D23 0.86031 0.00166 0.00042 -0.00231 -0.00186 0.85845 D24 -1.27513 0.00068 0.00050 -0.00333 -0.00280 -1.27794 D25 -1.73960 0.00234 -0.13268 0.08903 -0.04354 -1.78314 D26 0.37063 0.00271 -0.13913 0.09926 -0.04000 0.33062 D27 2.47581 0.00062 -0.13342 0.08941 -0.04399 2.43182 D28 -0.84188 -0.00060 0.00476 -0.01736 -0.01255 -0.85443 D29 1.28397 -0.00075 0.00736 -0.03344 -0.02605 1.25791 D30 -2.94846 -0.00058 0.00839 -0.03193 -0.02351 -2.97197 D31 1.30627 -0.00071 0.00360 -0.01590 -0.01227 1.29400 D32 -2.85106 -0.00086 0.00620 -0.03198 -0.02578 -2.87684 D33 -0.80031 -0.00069 0.00723 -0.03047 -0.02324 -0.82354 D34 -2.90464 -0.00002 0.00349 -0.01310 -0.00957 -2.91421 D35 -0.77879 -0.00016 0.00609 -0.02918 -0.02307 -0.80186 D36 1.27197 0.00000 0.00712 -0.02767 -0.02053 1.25144 D37 -0.97209 -0.00111 0.00005 -0.01235 -0.01234 -0.98443 D38 -3.11750 0.00074 0.00050 -0.00801 -0.00748 -3.12498 D39 1.13870 -0.00057 0.00057 -0.01314 -0.01256 1.12614 D40 -1.45679 0.00063 -0.00174 0.01828 0.01656 -1.44022 D41 0.79897 0.00163 -0.00406 0.03092 0.02687 0.82584 D42 2.77499 0.00092 -0.00302 0.02058 0.01756 2.79255 D43 2.77110 0.00009 -0.00214 0.02504 0.02291 2.79401 D44 -1.25634 0.00109 -0.00446 0.03768 0.03323 -1.22311 D45 0.71968 0.00038 -0.00342 0.02734 0.02391 0.74360 D46 0.64457 -0.00003 -0.00632 0.02960 0.02331 0.66788 D47 2.90032 0.00097 -0.00864 0.04225 0.03362 2.93394 D48 -1.40685 0.00026 -0.00760 0.03190 0.02431 -1.38254 D49 -2.56350 -0.00097 -0.05011 0.00702 -0.04306 -2.60656 D50 -0.43086 0.00007 -0.04981 0.00227 -0.04756 -0.47841 D51 1.68629 -0.00007 -0.04755 0.00295 -0.04460 1.64169 D52 -2.96732 0.00043 -0.01113 0.04779 0.03665 -2.93068 D53 -0.86560 0.00022 -0.01190 0.04573 0.03383 -0.83177 D54 1.17927 0.00021 -0.01314 0.04728 0.03413 1.21341 D55 1.07192 0.00043 -0.01074 0.04574 0.03500 1.10692 D56 -3.10955 0.00022 -0.01152 0.04369 0.03218 -3.07737 D57 -1.06467 0.00021 -0.01276 0.04524 0.03249 -1.03218 D58 -0.89558 0.00040 -0.01014 0.04719 0.03706 -0.85852 D59 1.20615 0.00019 -0.01091 0.04514 0.03424 1.24038 D60 -3.03216 0.00018 -0.01215 0.04669 0.03454 -2.99762 D61 -0.94041 -0.00009 0.00078 -0.01941 -0.01856 -0.95897 D62 1.32999 -0.00132 -0.00280 -0.00593 -0.00869 1.32129 D63 -2.96236 -0.00048 -0.00154 -0.00977 -0.01128 -2.97364 D64 -3.07827 -0.00087 -0.00294 0.00931 0.00637 -3.07190 D65 1.13275 0.00076 -0.00047 0.01181 0.01134 1.14409 D66 -0.97310 0.00108 0.00132 0.01185 0.01317 -0.95993 D67 2.51721 0.00210 0.04314 -0.04399 -0.00086 2.51634 D68 0.35181 -0.00010 0.04227 -0.04453 -0.00225 0.34956 D69 -1.57884 0.00165 0.04449 -0.04802 -0.00353 -1.58237 D70 3.07495 0.00050 0.04119 -0.05711 -0.01591 3.05904 D71 0.89391 -0.00296 0.04693 -0.06695 -0.02004 0.87387 D72 -1.34280 -0.00154 0.04097 -0.05419 -0.01321 -1.35601 D73 -3.05354 0.00139 -0.05350 0.07522 0.02172 -3.03182 D74 -0.85989 0.00263 -0.05737 0.08071 0.02334 -0.83654 D75 1.36898 0.00156 -0.05029 0.06811 0.01782 1.38681 Item Value Threshold Converged? Maximum Force 0.030515 0.002500 NO RMS Force 0.003956 0.001667 NO Maximum Displacement 0.106208 0.010000 NO RMS Displacement 0.029737 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534893 0.000000 3 C 2.488471 1.547618 0.000000 4 C 2.881691 2.551658 1.541130 0.000000 5 C 2.405952 2.946440 2.563457 1.541029 0.000000 6 C 3.121856 3.888191 3.341731 2.593554 1.538041 7 O 1.433928 2.410731 3.752430 4.195717 3.625240 8 O 2.431456 1.407435 2.460708 3.085676 3.580971 9 O 2.979977 2.463190 1.419958 2.386160 3.055306 10 O 3.552231 2.979790 2.356195 1.428713 2.450719 11 O 1.410038 2.431308 2.865649 2.448318 1.431348 12 O 3.745014 4.855846 4.605058 3.777295 2.378484 13 P 2.665893 3.954629 5.148510 5.393929 4.444609 14 O 3.859636 4.918825 6.248512 6.702945 5.865849 15 O 2.795961 4.260844 5.059482 5.207716 4.078161 16 O 3.403227 4.683105 5.758653 5.596744 4.472296 17 H 1.093358 2.154085 2.738610 3.252580 2.698230 18 H 2.146660 1.103101 2.169360 3.488238 3.911189 19 H 3.436623 2.161857 1.102248 2.140543 3.475922 20 H 3.825054 3.485909 2.158797 1.099322 2.170923 21 H 3.273301 3.825435 3.465091 2.148928 1.097560 22 H 4.050577 4.545456 3.648452 2.738623 2.157862 23 H 2.864029 3.613017 3.145925 2.925582 2.172627 24 H 2.923448 1.932477 2.375886 2.631645 3.357766 25 H 3.279924 2.594210 1.949532 3.235880 3.900207 26 H 3.831831 3.590078 3.158654 1.965704 2.413248 27 H 4.409200 5.529542 5.215401 4.502315 3.220952 28 H 3.762820 5.228318 6.008591 6.101701 4.887566 29 H 4.284366 5.614828 6.674973 6.483854 5.271272 6 7 8 9 10 6 C 0.000000 7 O 4.346462 0.000000 8 O 4.845972 2.773801 0.000000 9 O 3.145447 4.295086 3.696814 0.000000 10 O 3.810694 4.586675 2.821067 3.576853 0.000000 11 O 2.480041 2.297234 2.924474 3.520081 2.989482 12 O 1.419172 4.647556 5.688470 4.486349 4.772792 13 P 4.823366 1.616752 4.359873 5.466210 5.884879 14 O 6.197225 2.612301 5.241480 6.500039 7.157549 15 O 3.904862 2.561788 5.085600 4.983821 6.050756 16 O 5.043622 2.551553 4.757992 6.310904 5.830248 17 H 2.841518 2.065129 3.352728 2.665258 4.241027 18 H 4.616494 2.683880 2.045101 2.638156 3.984430 19 H 4.330452 4.550206 2.617826 2.083290 2.443700 20 H 2.695228 5.201062 4.100221 2.520650 2.080289 21 H 2.117116 4.288069 4.164624 4.077472 2.558934 22 H 1.101831 5.356114 5.476316 3.331491 3.952348 23 H 1.095226 4.095122 4.797468 2.579650 4.276209 24 H 4.750089 3.498652 0.971580 3.770218 2.004260 25 H 3.986620 4.406033 3.842254 0.971117 4.279937 26 H 3.824541 4.752559 3.333881 4.302446 0.970556 27 H 1.938022 5.292010 6.483195 4.852588 5.608646 28 H 4.561203 3.416996 6.025288 5.861293 6.952381 29 H 5.681817 3.403853 5.720847 7.143797 6.752022 11 12 13 14 15 11 O 0.000000 12 O 2.883364 0.000000 13 P 3.120441 4.670792 0.000000 14 O 4.535763 6.046131 1.470254 0.000000 15 O 3.134110 3.618417 1.679164 2.642932 0.000000 16 O 3.168567 4.604197 1.659488 2.635426 2.684886 17 H 2.076547 3.492175 2.857093 3.949979 2.397088 18 H 3.355783 5.595921 4.161660 4.850251 4.473006 19 H 3.810938 5.623415 6.049906 7.068522 6.100867 20 H 3.379193 3.967730 6.324469 7.645396 5.930929 21 H 1.996888 2.479028 4.959670 6.419029 4.685333 22 H 3.402841 2.089532 5.918548 7.287093 4.978033 23 H 2.746086 2.098679 4.581377 5.827020 3.517232 24 H 3.016210 5.642279 5.022406 6.033094 5.636493 25 H 4.123053 5.259495 5.601853 6.453538 5.195377 26 H 2.937062 4.539584 5.879055 7.212579 6.068014 27 H 3.737883 0.969443 5.170724 6.449438 3.872721 28 H 3.998299 4.035910 2.198101 2.792543 0.969749 29 H 4.040519 5.047899 2.173031 2.763830 2.989804 16 17 18 19 20 16 O 0.000000 17 H 3.879844 0.000000 18 H 5.193298 2.410367 0.000000 19 H 6.632771 3.769329 2.568207 0.000000 20 H 6.542468 3.980644 4.290182 2.530241 0.000000 21 H 4.614515 3.687746 4.860812 4.228524 2.607260 22 H 6.102354 3.772179 5.268544 4.477203 2.385051 23 H 5.157945 2.238143 4.110140 4.181920 3.067487 24 H 5.199440 3.841913 2.758640 2.358532 3.593447 25 H 6.642222 2.889946 2.347262 2.352813 3.438300 26 H 5.558354 4.573437 4.662710 3.393256 2.552948 27 H 5.239487 3.947996 6.158535 6.241186 4.551066 28 H 2.985315 3.332654 5.403869 7.059007 6.779192 29 H 0.972164 4.630630 6.071861 7.576137 7.389575 21 22 23 24 25 21 H 0.000000 22 H 2.502829 0.000000 23 H 3.035054 1.769920 0.000000 24 H 3.778376 5.236155 4.878251 0.000000 25 H 4.951596 4.240439 3.269372 4.087793 0.000000 26 H 2.105392 3.992478 4.489894 2.544999 5.066054 27 H 3.397131 2.355173 2.303742 6.482741 5.572806 28 H 5.401461 5.601145 4.198887 6.578121 6.060008 29 H 5.353313 6.738823 5.791418 6.169989 7.464629 26 27 28 29 26 H 0.000000 27 H 5.433419 0.000000 28 H 6.910432 4.132314 0.000000 29 H 6.432609 5.576589 2.973362 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059743 -0.493687 0.339156 2 6 0 -0.986683 -1.603454 0.510341 3 6 0 -2.359109 -0.924236 0.734470 4 6 0 -2.668226 0.098956 -0.375757 5 6 0 -1.494723 1.063976 -0.633433 6 6 0 -1.416910 2.256851 0.334329 7 8 0 1.328133 -1.101994 0.061133 8 8 0 -0.988895 -2.480826 -0.590153 9 8 0 -2.418267 -0.233761 1.973834 10 8 0 -2.952459 -0.688394 -1.533562 11 8 0 -0.260882 0.347278 -0.746287 12 8 0 -0.477848 3.171798 -0.208886 13 15 0 2.698005 -0.243389 0.049485 14 8 0 3.886986 -0.940446 0.561426 15 8 0 2.267333 1.113440 0.940062 16 8 0 2.805047 0.229702 -1.537534 17 1 0 0.135266 0.069704 1.273136 18 1 0 -0.724489 -2.177643 1.414992 19 1 0 -3.139459 -1.700970 0.682604 20 1 0 -3.558165 0.674068 -0.082900 21 1 0 -1.630124 1.500211 -1.631432 22 1 0 -2.418347 2.709557 0.413156 23 1 0 -1.135444 1.911112 1.334711 24 1 0 -1.750941 -2.244733 -1.144693 25 1 0 -2.209364 -0.869621 2.677475 26 1 0 -2.682003 -0.188490 -2.320282 27 1 0 -0.381817 3.892354 0.432516 28 1 0 3.048011 1.675430 1.063032 29 1 0 3.659073 0.675043 -1.669495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7134793 0.3461345 0.2916944 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1495.4556459188 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.83249316 A.U. after 11 cycles Convg = 0.5456D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026497901 RMS 0.003336259 Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00245 0.00388 0.00793 0.01145 0.01160 Eigenvalues --- 0.01251 0.01321 0.01357 0.02308 0.02871 Eigenvalues --- 0.03251 0.03652 0.04425 0.04838 0.04990 Eigenvalues --- 0.05133 0.05372 0.05444 0.05499 0.05610 Eigenvalues --- 0.05977 0.06015 0.06296 0.06633 0.06675 Eigenvalues --- 0.07126 0.07365 0.07531 0.09788 0.10907 Eigenvalues --- 0.11058 0.11998 0.13565 0.14283 0.14792 Eigenvalues --- 0.15120 0.15451 0.15980 0.16004 0.16059 Eigenvalues --- 0.16145 0.16522 0.16972 0.17362 0.18991 Eigenvalues --- 0.20093 0.20468 0.21736 0.22004 0.22819 Eigenvalues --- 0.24420 0.25076 0.26182 0.26622 0.27379 Eigenvalues --- 0.27674 0.29827 0.34205 0.34374 0.34423 Eigenvalues --- 0.34481 0.34539 0.34742 0.35133 0.37222 Eigenvalues --- 0.39039 0.41207 0.41673 0.42080 0.42755 Eigenvalues --- 0.51317 0.51400 0.51407 0.51545 0.57570 Eigenvalues --- 0.68867 0.76999 0.83555 0.92320 0.98806 Eigenvalues --- 1.041541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.34501 -0.54185 -0.24719 -0.55597 Cosine: 0.882 > 0.710 Length: 1.197 GDIIS step was calculated using 4 of the last 11 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.08061051 RMS(Int)= 0.00497062 Iteration 2 RMS(Cart)= 0.00598221 RMS(Int)= 0.00031924 Iteration 3 RMS(Cart)= 0.00003724 RMS(Int)= 0.00031795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90053 -0.00003 0.00314 -0.00252 0.00085 2.90138 R2 2.70973 -0.00820 -0.00928 -0.00966 -0.01894 2.69079 R3 2.66459 -0.00183 0.00567 0.00030 0.00591 2.67050 R4 2.06615 0.00113 -0.00040 0.00136 0.00097 2.06711 R5 2.92457 -0.00125 0.00127 0.00311 0.00442 2.92899 R6 2.65967 0.00033 -0.00212 0.00265 0.00053 2.66020 R7 2.08456 -0.00117 -0.00491 -0.00222 -0.00713 2.07743 R8 2.91231 -0.00304 0.00069 -0.00140 -0.00069 2.91163 R9 2.68333 0.00245 0.00484 0.00245 0.00729 2.69062 R10 2.08295 -0.00086 -0.00226 -0.00160 -0.00386 2.07909 R11 2.91212 0.00022 -0.00747 0.00169 -0.00600 2.90612 R12 2.69988 0.00401 0.00599 0.00495 0.01094 2.71081 R13 2.07742 -0.00009 -0.00091 -0.00056 -0.00147 2.07595 R14 2.90648 -0.00329 -0.00440 -0.00518 -0.00959 2.89689 R15 2.70486 -0.00241 0.00190 0.00106 0.00295 2.70780 R16 2.07409 0.00099 0.00001 0.00104 0.00105 2.07513 R17 2.68185 0.00028 0.00248 0.00051 0.00299 2.68484 R18 2.08216 0.00033 -0.00044 -0.00019 -0.00063 2.08153 R19 2.06968 0.00101 -0.00214 0.00021 -0.00193 2.06775 R20 3.05522 -0.01109 -0.01488 -0.01254 -0.02743 3.02779 R21 1.83602 0.00213 0.00427 0.00409 0.00836 1.84438 R22 1.83515 -0.00102 -0.00025 -0.00103 -0.00128 1.83386 R23 1.83409 -0.00084 0.00092 -0.00018 0.00073 1.83482 R24 1.83198 -0.00056 -0.00004 -0.00024 -0.00027 1.83171 R25 2.77838 0.00634 0.00154 0.00260 0.00414 2.78252 R26 3.17316 -0.02650 -0.01784 -0.01888 -0.03672 3.13644 R27 3.13598 -0.02288 -0.01603 -0.01687 -0.03291 3.10307 R28 1.83256 0.00148 -0.00687 -0.00032 -0.00719 1.82537 R29 1.83712 0.00040 -0.00673 -0.00150 -0.00824 1.82889 A1 1.89437 -0.00081 0.00041 0.00048 0.00118 1.89555 A2 1.94127 0.00102 0.00835 0.00275 0.01026 1.95152 A3 1.90116 0.00148 -0.00375 0.00238 -0.00123 1.89993 A4 1.88062 -0.00142 0.00231 -0.00725 -0.00461 1.87601 A5 1.89982 0.00019 -0.00163 0.00435 0.00260 1.90242 A6 1.94547 -0.00052 -0.00561 -0.00265 -0.00812 1.93735 A7 1.87907 -0.00050 0.01069 -0.00090 0.00885 1.88792 A8 1.94399 0.00139 0.03090 0.00726 0.03871 1.98269 A9 1.88154 0.00033 -0.00516 -0.00583 -0.01054 1.87100 A10 1.96647 -0.00066 -0.01738 0.00066 -0.01743 1.94904 A11 1.89701 -0.00041 0.01115 0.00118 0.01227 1.90928 A12 1.89350 -0.00016 -0.02930 -0.00276 -0.03209 1.86141 A13 1.94435 -0.00065 0.00083 0.00065 0.00060 1.94495 A14 1.95709 0.00039 0.00026 0.00217 0.00244 1.95953 A15 1.88781 0.00011 -0.00286 -0.00145 -0.00398 1.88383 A16 1.87295 -0.00087 -0.00490 -0.01386 -0.01841 1.85454 A17 1.86707 0.00052 0.00559 0.00865 0.01447 1.88154 A18 1.93289 0.00050 0.00144 0.00428 0.00564 1.93853 A19 1.96435 0.00011 0.00362 -0.00228 0.00022 1.96458 A20 1.83156 -0.00062 0.01192 0.00260 0.01498 1.84654 A21 1.89420 -0.00029 0.00051 -0.00186 -0.00112 1.89308 A22 1.94024 0.00109 -0.02309 0.00294 -0.02001 1.92022 A23 1.91071 -0.00017 0.01078 0.00202 0.01316 1.92386 A24 1.92105 -0.00015 -0.00355 -0.00366 -0.00740 1.91365 A25 2.00314 -0.00253 0.01382 0.00528 0.01939 2.02253 A26 1.93484 0.00107 -0.01811 -0.00745 -0.02678 1.90806 A27 1.88283 0.00068 -0.00380 0.00428 0.00079 1.88362 A28 1.97615 0.00103 0.01570 -0.00226 0.01416 1.99031 A29 1.84431 0.00065 -0.00775 -0.00460 -0.01253 1.83178 A30 1.80664 -0.00075 -0.00190 0.00545 0.00364 1.81028 A31 1.86780 0.00005 -0.00348 -0.00326 -0.00674 1.86106 A32 1.89409 -0.00123 -0.00047 -0.00105 -0.00153 1.89256 A33 1.92079 0.00145 0.00509 0.00764 0.01272 1.93352 A34 1.94325 0.00050 0.00026 0.00262 0.00286 1.94611 A35 1.96393 -0.00075 -0.00115 -0.00448 -0.00561 1.95832 A36 1.87332 -0.00003 -0.00008 -0.00119 -0.00128 1.87204 A37 2.12420 0.00713 0.02257 0.01462 0.03718 2.16139 A38 1.87134 -0.00006 -0.02382 0.00474 -0.01908 1.85226 A39 1.88080 0.00092 0.00282 -0.00254 0.00028 1.88108 A40 1.89399 0.00176 -0.01186 0.00256 -0.00930 1.88469 A41 2.01967 -0.00204 -0.00456 -0.01239 -0.01845 2.00121 A42 1.86658 0.00216 0.00224 0.00672 0.00897 1.87555 A43 2.01630 0.00209 0.00968 0.00924 0.01895 2.03525 A44 1.78031 -0.00025 0.00838 0.00004 0.00839 1.78870 A45 1.78538 -0.00187 0.00281 -0.00561 -0.00279 1.78259 A46 1.98869 0.00070 -0.00903 -0.00090 -0.01013 1.97855 A47 1.99983 0.00011 -0.01025 -0.00354 -0.01388 1.98594 A48 1.86857 -0.00119 0.00126 0.00045 0.00162 1.87020 A49 1.90610 0.00030 -0.00259 -0.00608 -0.00867 1.89743 A50 1.89344 0.00273 0.00705 0.00097 0.00802 1.90145 D1 -3.09012 0.00021 0.02999 0.00860 0.03837 -3.05175 D2 -0.92605 -0.00005 0.03481 0.01351 0.04859 -0.87745 D3 1.14935 0.00077 0.01403 0.01073 0.02490 1.17424 D4 -1.02408 -0.00143 0.03793 0.00164 0.03955 -0.98453 D5 1.13999 -0.00169 0.04275 0.00655 0.04978 1.18977 D6 -3.06781 -0.00086 0.02197 0.00377 0.02608 -3.04172 D7 1.12698 -0.00039 0.03384 0.00177 0.03527 1.16225 D8 -2.99214 -0.00066 0.03866 0.00667 0.04550 -2.94664 D9 -0.91675 0.00017 0.01788 0.00389 0.02180 -0.89495 D10 -2.97422 -0.00020 0.04546 0.03699 0.08216 -2.89207 D11 1.20493 -0.00014 0.03394 0.03761 0.07185 1.27679 D12 -0.90728 0.00121 0.04027 0.04258 0.08283 -0.82445 D13 1.08575 0.00028 0.00122 0.01820 0.01915 1.10490 D14 -3.12314 -0.00100 0.00789 0.01588 0.02367 -3.09947 D15 -1.03973 -0.00196 0.00406 0.01507 0.01925 -1.02048 D16 0.92438 0.00021 -0.03500 -0.01097 -0.04625 0.87813 D17 -1.17518 0.00150 -0.02950 0.00483 -0.02480 -1.19998 D18 2.97162 0.00054 -0.02950 -0.00096 -0.03073 2.94089 D19 -1.22600 -0.00077 -0.07026 -0.01995 -0.09010 -1.31610 D20 2.95763 0.00052 -0.06475 -0.00415 -0.06866 2.88897 D21 0.82124 -0.00044 -0.06476 -0.00994 -0.07458 0.74666 D22 2.95801 0.00012 -0.02968 -0.01770 -0.04736 2.91065 D23 0.85845 0.00141 -0.02417 -0.00190 -0.02591 0.83254 D24 -1.27794 0.00045 -0.02418 -0.00769 -0.03184 -1.30977 D25 -1.78314 0.00323 0.06140 0.11470 0.17625 -1.60689 D26 0.33062 0.00313 0.08517 0.11925 0.20347 0.53409 D27 2.43182 0.00210 0.06715 0.11927 0.18723 2.61904 D28 -0.85443 -0.00009 -0.01035 -0.00334 -0.01336 -0.86779 D29 1.25791 0.00090 -0.02880 0.00064 -0.02801 1.22990 D30 -2.97197 0.00026 -0.02652 -0.00313 -0.02934 -3.00131 D31 1.29400 -0.00059 -0.01278 -0.00952 -0.02215 1.27185 D32 -2.87684 0.00040 -0.03123 -0.00554 -0.03681 -2.91365 D33 -0.82354 -0.00023 -0.02895 -0.00932 -0.03814 -0.86168 D34 -2.91421 -0.00018 -0.01070 -0.00719 -0.01772 -2.93193 D35 -0.80186 0.00081 -0.02914 -0.00321 -0.03238 -0.83424 D36 1.25144 0.00017 -0.02687 -0.00699 -0.03371 1.21773 D37 -0.98443 -0.00089 -0.01522 -0.02315 -0.03875 -1.02317 D38 -3.12498 0.00027 -0.01306 -0.01588 -0.02858 3.12962 D39 1.12614 -0.00013 -0.01769 -0.02051 -0.03819 1.08795 D40 -1.44022 0.00060 0.02830 0.02878 0.05717 -1.38305 D41 0.82584 0.00080 0.04606 0.02341 0.06935 0.89519 D42 2.79255 0.00083 0.03226 0.02842 0.06064 2.85319 D43 2.79401 0.00058 0.02628 0.02502 0.05149 2.84550 D44 -1.22311 0.00079 0.04404 0.01965 0.06366 -1.15945 D45 0.74360 0.00082 0.03024 0.02466 0.05495 0.79855 D46 0.66788 0.00018 0.03866 0.02633 0.06513 0.73300 D47 2.93394 0.00039 0.05642 0.02095 0.07730 3.01124 D48 -1.38254 0.00041 0.04262 0.02596 0.06859 -1.31395 D49 -2.60656 -0.00027 -0.02101 -0.03096 -0.05143 -2.65799 D50 -0.47841 0.00008 -0.02193 -0.03046 -0.05313 -0.53154 D51 1.64169 0.00048 -0.02637 -0.02844 -0.05462 1.58707 D52 -2.93068 0.00031 0.05803 0.00862 0.06644 -2.86424 D53 -0.83177 0.00026 0.05610 0.00931 0.06521 -0.76657 D54 1.21341 0.00033 0.05860 0.01158 0.06999 1.28339 D55 1.10692 0.00013 0.05690 0.01656 0.07363 1.18054 D56 -3.07737 0.00008 0.05497 0.01725 0.07240 -3.00497 D57 -1.03218 0.00015 0.05747 0.01952 0.07718 -0.95501 D58 -0.85852 0.00015 0.05602 0.01384 0.06987 -0.78865 D59 1.24038 0.00011 0.05410 0.01453 0.06864 1.30903 D60 -2.99762 0.00017 0.05660 0.01679 0.07342 -2.92420 D61 -0.95897 0.00033 -0.03972 -0.02757 -0.06663 -1.02560 D62 1.32129 -0.00134 -0.02287 -0.02883 -0.05142 1.26987 D63 -2.97364 -0.00054 -0.02598 -0.03213 -0.05765 -3.03129 D64 -3.07190 -0.00054 0.01415 0.02202 0.03616 -3.03573 D65 1.14409 0.00063 0.01671 0.02381 0.04052 1.18461 D66 -0.95993 0.00084 0.01744 0.02661 0.04406 -0.91587 D67 2.51634 0.00160 -0.04827 -0.04528 -0.09343 2.42291 D68 0.34956 -0.00031 -0.04850 -0.04955 -0.09814 0.25142 D69 -1.58237 0.00162 -0.05330 -0.04831 -0.10163 -1.68400 D70 3.05904 0.00039 -0.06818 -0.07570 -0.14395 2.91508 D71 0.87387 -0.00243 -0.08084 -0.08662 -0.16735 0.70652 D72 -1.35601 -0.00213 -0.06152 -0.08166 -0.14323 -1.49923 D73 -3.03182 0.00096 0.08983 0.09532 0.18516 -2.84667 D74 -0.83654 0.00230 0.09788 0.10072 0.19854 -0.63801 D75 1.38681 0.00234 0.07919 0.09729 0.17654 1.56335 Item Value Threshold Converged? Maximum Force 0.026498 0.002500 NO RMS Force 0.003336 0.001667 NO Maximum Displacement 0.514699 0.010000 NO RMS Displacement 0.080445 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535342 0.000000 3 C 2.498755 1.549956 0.000000 4 C 2.868886 2.553811 1.540766 0.000000 5 C 2.395847 2.953711 2.560704 1.537854 0.000000 6 C 3.090306 3.854666 3.320246 2.602532 1.532969 7 O 1.423906 2.404142 3.750230 4.166349 3.608671 8 O 2.463640 1.407718 2.448579 3.123331 3.667876 9 O 3.011250 2.470323 1.423817 2.372663 3.023202 10 O 3.501041 2.982312 2.373874 1.434501 2.435839 11 O 1.413167 2.442708 2.867584 2.424165 1.432908 12 O 3.770553 4.870519 4.605675 3.769276 2.369648 13 P 2.671239 3.938922 5.159099 5.404784 4.483925 14 O 3.847976 4.870193 6.222727 6.690685 5.888958 15 O 2.810051 4.267302 5.104977 5.234373 4.098523 16 O 3.451734 4.722296 5.835447 5.694377 4.621020 17 H 1.093869 2.153952 2.767043 3.251767 2.668820 18 H 2.136361 1.099326 2.177722 3.488344 3.895695 19 H 3.438250 2.159420 1.100206 2.149663 3.480142 20 H 3.833300 3.488873 2.157072 1.098546 2.177180 21 H 3.274596 3.859423 3.471663 2.147147 1.098113 22 H 3.994921 4.471620 3.571388 2.727513 2.152042 23 H 2.809368 3.570775 3.166534 2.979870 2.176608 24 H 2.865979 1.922891 2.386811 2.646187 3.370613 25 H 3.341402 2.618382 1.952629 3.225559 3.881707 26 H 3.799022 3.622891 3.180237 1.964847 2.398181 27 H 4.406380 5.519880 5.213877 4.509949 3.215197 28 H 3.770668 5.207479 6.044454 6.164477 4.972866 29 H 4.354255 5.644871 6.776516 6.635609 5.502327 6 7 8 9 10 6 C 0.000000 7 O 4.311558 0.000000 8 O 4.886187 2.789106 0.000000 9 O 3.082989 4.324888 3.687099 0.000000 10 O 3.815075 4.504191 2.860864 3.588600 0.000000 11 O 2.488505 2.287769 3.002038 3.531414 2.907438 12 O 1.420757 4.681602 5.783741 4.457449 4.743091 13 P 4.851303 1.602239 4.375979 5.504502 5.834212 14 O 6.194810 2.617023 5.219026 6.495869 7.097218 15 O 3.930577 2.543947 5.116003 5.067921 6.012047 16 O 5.194727 2.523833 4.843611 6.408726 5.849175 17 H 2.778905 2.058708 3.371994 2.720523 4.210932 18 H 4.543421 2.680918 2.019171 2.645297 4.002919 19 H 4.318626 4.536362 2.568739 2.089027 2.490503 20 H 2.746563 5.190222 4.115844 2.516158 2.079452 21 H 2.103470 4.286984 4.305122 4.038603 2.558383 22 H 1.101498 5.303049 5.483803 3.175424 3.973690 23 H 1.094207 4.020402 4.805975 2.589316 4.309304 24 H 4.741820 3.404418 0.976003 3.783150 2.023231 25 H 3.924075 4.477043 3.826571 0.970439 4.298005 26 H 3.820283 4.695994 3.450131 4.299953 0.970943 27 H 1.945384 5.289790 6.549744 4.821471 5.598193 28 H 4.656417 3.381932 6.041689 5.919336 6.956791 29 H 5.955485 3.360642 5.764699 7.287856 6.800725 11 12 13 14 15 11 O 0.000000 12 O 2.928668 0.000000 13 P 3.171754 4.792414 0.000000 14 O 4.580576 6.156018 1.472445 0.000000 15 O 3.163528 3.712909 1.659734 2.619361 0.000000 16 O 3.296915 4.843674 1.642073 2.610531 2.656843 17 H 2.074041 3.487427 2.848278 3.914221 2.414326 18 H 3.355123 5.578066 4.112597 4.757415 4.451632 19 H 3.804764 5.623977 6.042227 7.021263 6.135348 20 H 3.372816 3.976006 6.363144 7.656516 6.002002 21 H 2.001385 2.425782 5.018022 6.475187 4.689987 22 H 3.404421 2.092647 5.937198 7.266339 4.998745 23 H 2.736226 2.095425 4.536888 5.739654 3.492766 24 H 2.965067 5.646347 4.938456 5.932974 5.574731 25 H 4.159341 5.245012 5.664908 6.469216 5.308657 26 H 2.867084 4.491211 5.857316 7.194264 6.026696 27 H 3.764700 0.969298 5.244013 6.504575 3.927546 28 H 4.084779 4.245565 2.171767 2.702514 0.965944 29 H 4.222778 5.450877 2.159855 2.678652 3.051784 16 17 18 19 20 16 O 0.000000 17 H 3.911192 0.000000 18 H 5.187852 2.390835 0.000000 19 H 6.687849 3.793803 2.586568 0.000000 20 H 6.668416 4.012542 4.293743 2.525731 0.000000 21 H 4.798293 3.656553 4.872203 4.247185 2.587453 22 H 6.269180 3.681804 5.146162 4.414562 2.414000 23 H 5.217729 2.150221 4.021161 4.213603 3.194490 24 H 5.167752 3.803442 2.770401 2.386002 3.599684 25 H 6.750716 2.977040 2.379180 2.345835 3.424665 26 H 5.615257 4.542363 4.701505 3.440812 2.525762 27 H 5.429085 3.912354 6.106980 6.243748 4.594735 28 H 3.019207 3.317992 5.318180 7.078417 6.892473 29 H 0.967806 4.706876 6.039795 7.640503 7.588738 21 22 23 24 25 21 H 0.000000 22 H 2.515845 0.000000 23 H 3.025199 1.767996 0.000000 24 H 3.833655 5.223671 4.863735 0.000000 25 H 4.929551 4.074331 3.260402 4.111008 0.000000 26 H 2.101989 4.016153 4.505349 2.612525 5.078016 27 H 3.358119 2.380374 2.292639 6.476866 5.544789 28 H 5.497728 5.694494 4.203370 6.522603 6.120070 29 H 5.630832 7.036464 5.956557 6.114184 7.602783 26 27 28 29 26 H 0.000000 27 H 5.403700 0.000000 28 H 6.932809 4.297763 0.000000 29 H 6.529183 5.942748 3.116644 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062231 -0.456166 0.316695 2 6 0 -0.946271 -1.592007 0.540442 3 6 0 -2.350760 -0.962347 0.722939 4 6 0 -2.670192 0.038075 -0.404483 5 6 0 -1.538460 1.054736 -0.629375 6 6 0 -1.479954 2.221423 0.363303 7 8 0 1.334081 -1.028012 0.028781 8 8 0 -0.939633 -2.560875 -0.480793 9 8 0 -2.462577 -0.236984 1.943020 10 8 0 -2.861769 -0.752865 -1.585798 11 8 0 -0.296897 0.355977 -0.782621 12 8 0 -0.641188 3.209232 -0.219153 13 15 0 2.709184 -0.206198 0.058483 14 8 0 3.871127 -0.886077 0.654929 15 8 0 2.279088 1.184161 0.856379 16 8 0 2.911246 0.185867 -1.523244 17 1 0 0.137204 0.135786 1.233494 18 1 0 -0.654516 -2.108121 1.466197 19 1 0 -3.093974 -1.772135 0.674683 20 1 0 -3.604253 0.558849 -0.153233 21 1 0 -1.695802 1.524257 -1.609501 22 1 0 -2.502961 2.599836 0.516787 23 1 0 -1.108799 1.885181 1.336172 24 1 0 -1.614001 -2.278058 -1.127186 25 1 0 -2.275838 -0.850987 2.670950 26 1 0 -2.628408 -0.206316 -2.353624 27 1 0 -0.517280 3.910237 0.438705 28 1 0 3.082199 1.658939 1.106670 29 1 0 3.831278 0.449822 -1.666485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7077969 0.3435811 0.2886594 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1493.6577028261 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.83704842 A.U. after 12 cycles Convg = 0.6707D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017996631 RMS 0.002407435 Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00348 0.00708 0.00931 0.01205 Eigenvalues --- 0.01267 0.01321 0.01354 0.02281 0.02798 Eigenvalues --- 0.03250 0.03722 0.04389 0.04795 0.04941 Eigenvalues --- 0.05081 0.05377 0.05447 0.05519 0.05600 Eigenvalues --- 0.05951 0.06026 0.06279 0.06624 0.06743 Eigenvalues --- 0.07161 0.07395 0.07567 0.09843 0.10906 Eigenvalues --- 0.11043 0.12070 0.13502 0.14391 0.14691 Eigenvalues --- 0.14945 0.15499 0.15984 0.16003 0.16052 Eigenvalues --- 0.16166 0.16515 0.16790 0.17410 0.19013 Eigenvalues --- 0.20256 0.21404 0.21986 0.22363 0.22860 Eigenvalues --- 0.24240 0.25257 0.26374 0.26801 0.27428 Eigenvalues --- 0.28317 0.29457 0.34187 0.34369 0.34425 Eigenvalues --- 0.34492 0.34700 0.34767 0.35136 0.37551 Eigenvalues --- 0.38911 0.41047 0.41650 0.42552 0.42722 Eigenvalues --- 0.50730 0.51342 0.51405 0.51514 0.51657 Eigenvalues --- 0.60692 0.76998 0.80068 0.90649 0.98812 Eigenvalues --- 1.025851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.804 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.97652 -0.97652 Cosine: 0.804 > 0.500 Length: 1.243 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.09459830 RMS(Int)= 0.02156687 Iteration 2 RMS(Cart)= 0.02311225 RMS(Int)= 0.00111445 Iteration 3 RMS(Cart)= 0.00105760 RMS(Int)= 0.00030358 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00030358 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030358 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90138 0.00041 0.00079 0.00353 0.00467 2.90604 R2 2.69079 -0.00414 -0.01761 -0.00680 -0.02441 2.66638 R3 2.67050 -0.00290 0.00550 -0.00137 0.00410 2.67460 R4 2.06711 0.00077 0.00090 0.00036 0.00126 2.06837 R5 2.92899 -0.00158 0.00411 -0.00219 0.00199 2.93098 R6 2.66020 0.00117 0.00050 -0.00262 -0.00213 2.65807 R7 2.07743 0.00049 -0.00663 0.00027 -0.00637 2.07106 R8 2.91163 -0.00375 -0.00064 -0.00381 -0.00447 2.90716 R9 2.69062 0.00100 0.00678 0.00411 0.01089 2.70151 R10 2.07909 -0.00022 -0.00359 -0.00160 -0.00519 2.07390 R11 2.90612 0.00078 -0.00558 0.00451 -0.00142 2.90470 R12 2.71081 0.00105 0.01017 0.00021 0.01038 2.72119 R13 2.07595 0.00026 -0.00136 0.00040 -0.00097 2.07498 R14 2.89689 -0.00094 -0.00891 0.00244 -0.00648 2.89041 R15 2.70780 -0.00208 0.00274 0.00268 0.00539 2.71319 R16 2.07513 0.00065 0.00097 0.00072 0.00169 2.07683 R17 2.68484 -0.00031 0.00278 -0.00033 0.00245 2.68730 R18 2.08153 0.00042 -0.00059 0.00091 0.00032 2.08185 R19 2.06775 0.00108 -0.00179 0.00103 -0.00076 2.06699 R20 3.02779 -0.00366 -0.02550 -0.00632 -0.03182 2.99597 R21 1.84438 -0.00053 0.00777 -0.00216 0.00561 1.84999 R22 1.83386 -0.00049 -0.00119 -0.00004 -0.00123 1.83263 R23 1.83482 -0.00130 0.00068 -0.00098 -0.00030 1.83451 R24 1.83171 -0.00058 -0.00026 -0.00096 -0.00122 1.83049 R25 2.78252 0.00536 0.00385 0.00475 0.00860 2.79112 R26 3.13644 -0.01800 -0.03414 -0.02101 -0.05515 3.08129 R27 3.10307 -0.01473 -0.03060 -0.01761 -0.04821 3.05486 R28 1.82537 0.00523 -0.00669 0.00628 -0.00041 1.82496 R29 1.82889 0.00400 -0.00766 0.00427 -0.00338 1.82551 A1 1.89555 0.00043 0.00110 0.00144 0.00278 1.89833 A2 1.95152 -0.00005 0.00954 -0.00245 0.00641 1.95793 A3 1.89993 0.00061 -0.00114 0.00795 0.00690 1.90683 A4 1.87601 -0.00141 -0.00429 -0.01224 -0.01623 1.85978 A5 1.90242 0.00018 0.00241 0.00612 0.00835 1.91077 A6 1.93735 0.00023 -0.00755 -0.00077 -0.00822 1.92913 A7 1.88792 0.00066 0.00823 -0.00353 0.00405 1.89197 A8 1.98269 -0.00189 0.03599 -0.00613 0.03038 2.01307 A9 1.87100 0.00051 -0.00980 0.00957 0.00010 1.87111 A10 1.94904 0.00076 -0.01621 -0.00639 -0.02305 1.92599 A11 1.90928 -0.00183 0.01141 0.00079 0.01207 1.92135 A12 1.86141 0.00174 -0.02984 0.00674 -0.02316 1.83825 A13 1.94495 -0.00158 0.00055 -0.01209 -0.01229 1.93265 A14 1.95953 -0.00027 0.00227 0.00458 0.00667 1.96620 A15 1.88383 0.00096 -0.00370 -0.00234 -0.00564 1.87819 A16 1.85454 0.00147 -0.01711 0.00758 -0.00922 1.84533 A17 1.88154 -0.00067 0.01345 0.00191 0.01556 1.89709 A18 1.93853 0.00003 0.00524 0.00024 0.00543 1.94396 A19 1.96458 0.00052 0.00021 -0.00330 -0.00432 1.96026 A20 1.84654 -0.00397 0.01393 -0.00960 0.00475 1.85129 A21 1.89308 0.00057 -0.00104 0.00156 0.00080 1.89387 A22 1.92022 0.00305 -0.01861 0.00603 -0.01243 1.90779 A23 1.92386 -0.00094 0.01223 -0.00181 0.01093 1.93480 A24 1.91365 0.00067 -0.00688 0.00715 0.00009 1.91374 A25 2.02253 -0.00290 0.01803 -0.00556 0.01274 2.03527 A26 1.90806 0.00121 -0.02490 0.01003 -0.01616 1.89190 A27 1.88362 0.00081 0.00073 -0.00032 0.00079 1.88441 A28 1.99031 0.00115 0.01317 0.00099 0.01493 2.00524 A29 1.83178 0.00093 -0.01165 -0.00154 -0.01340 1.81839 A30 1.81028 -0.00104 0.00338 -0.00438 -0.00084 1.80944 A31 1.86106 0.00027 -0.00626 0.00116 -0.00511 1.85595 A32 1.89256 -0.00071 -0.00142 -0.00344 -0.00489 1.88768 A33 1.93352 0.00084 0.01183 0.00918 0.02101 1.95453 A34 1.94611 0.00011 0.00266 -0.00349 -0.00087 1.94524 A35 1.95832 -0.00041 -0.00522 0.00006 -0.00514 1.95318 A36 1.87204 -0.00010 -0.00119 -0.00340 -0.00461 1.86743 A37 2.16139 0.00255 0.03457 0.01408 0.04866 2.21004 A38 1.85226 0.00247 -0.01774 -0.00089 -0.01863 1.83363 A39 1.88108 0.00058 0.00026 0.00469 0.00495 1.88603 A40 1.88469 0.00275 -0.00865 0.00384 -0.00481 1.87988 A41 2.00121 -0.00088 -0.01716 0.00174 -0.01672 1.98450 A42 1.87555 0.00097 0.00834 0.00236 0.01070 1.88625 A43 2.03525 0.00105 0.01762 0.00627 0.02388 2.05914 A44 1.78870 -0.00141 0.00780 -0.00245 0.00528 1.79397 A45 1.78259 -0.00175 -0.00259 -0.00843 -0.01099 1.77161 A46 1.97855 0.00129 -0.00942 0.00222 -0.00746 1.97109 A47 1.98594 0.00102 -0.01291 0.00168 -0.01125 1.97469 A48 1.87020 -0.00077 0.00151 -0.00084 0.00061 1.87081 A49 1.89743 0.00051 -0.00806 -0.00262 -0.01067 1.88676 A50 1.90145 0.00103 0.00745 -0.00019 0.00726 1.90872 D1 -3.05175 -0.00027 0.03567 -0.00721 0.02831 -3.02344 D2 -0.87745 -0.00011 0.04518 -0.02246 0.02292 -0.85453 D3 1.17424 0.00127 0.02315 -0.01142 0.01188 1.18612 D4 -0.98453 -0.00177 0.03677 -0.02286 0.01389 -0.97064 D5 1.18977 -0.00161 0.04628 -0.03811 0.00850 1.19827 D6 -3.04172 -0.00023 0.02425 -0.02707 -0.00254 -3.04426 D7 1.16225 -0.00108 0.03279 -0.01991 0.01263 1.17487 D8 -2.94664 -0.00092 0.04230 -0.03516 0.00724 -2.93940 D9 -0.89495 0.00046 0.02027 -0.02412 -0.00380 -0.89875 D10 -2.89207 -0.00047 0.07638 0.02981 0.10593 -2.78613 D11 1.27679 0.00017 0.06681 0.03908 0.10612 1.38291 D12 -0.82445 0.00061 0.07702 0.04368 0.12073 -0.70372 D13 1.10490 -0.00093 0.01780 -0.01542 0.00220 1.10711 D14 -3.09947 -0.00132 0.02201 -0.02284 -0.00098 -3.10045 D15 -1.02048 -0.00184 0.01790 -0.02337 -0.00529 -1.02577 D16 0.87813 0.00132 -0.04300 0.03745 -0.00578 0.87235 D17 -1.19998 0.00071 -0.02306 0.03299 0.00987 -1.19012 D18 2.94089 0.00018 -0.02857 0.03135 0.00263 2.94352 D19 -1.31610 0.00274 -0.08378 0.05226 -0.03148 -1.34758 D20 2.88897 0.00213 -0.06383 0.04780 -0.01583 2.87314 D21 0.74666 0.00160 -0.06934 0.04616 -0.02307 0.72359 D22 2.91065 0.00129 -0.04403 0.04732 0.00329 2.91394 D23 0.83254 0.00068 -0.02409 0.04286 0.01893 0.85147 D24 -1.30977 0.00015 -0.02960 0.04122 0.01170 -1.29808 D25 -1.60689 0.00311 0.16387 0.13866 0.30267 -1.30422 D26 0.53409 0.00314 0.18918 0.12443 0.31270 0.84679 D27 2.61904 0.00243 0.17408 0.12598 0.30082 2.91986 D28 -0.86779 -0.00003 -0.01242 -0.02192 -0.03398 -0.90176 D29 1.22990 0.00143 -0.02604 -0.02261 -0.04855 1.18135 D30 -3.00131 0.00041 -0.02728 -0.01855 -0.04555 -3.04686 D31 1.27185 -0.00035 -0.02060 -0.01856 -0.03891 1.23293 D32 -2.91365 0.00112 -0.03422 -0.01926 -0.05349 -2.96714 D33 -0.86168 0.00010 -0.03546 -0.01520 -0.05048 -0.91216 D34 -2.93193 0.00013 -0.01648 -0.01329 -0.02952 -2.96145 D35 -0.83424 0.00159 -0.03010 -0.01398 -0.04409 -0.87833 D36 1.21773 0.00057 -0.03134 -0.00992 -0.04109 1.17664 D37 -1.02317 -0.00094 -0.03602 -0.03483 -0.07124 -1.09441 D38 3.12962 0.00019 -0.02657 -0.02768 -0.05393 3.07570 D39 1.08795 0.00012 -0.03551 -0.03449 -0.06995 1.01800 D40 -1.38305 -0.00041 0.05316 -0.01106 0.04225 -1.34080 D41 0.89519 -0.00019 0.06448 -0.00512 0.05935 0.95454 D42 2.85319 -0.00039 0.05638 -0.00546 0.05090 2.90409 D43 2.84550 0.00222 0.04787 -0.00094 0.04711 2.89261 D44 -1.15945 0.00244 0.05919 0.00501 0.06421 -1.09524 D45 0.79855 0.00224 0.05109 0.00466 0.05576 0.85431 D46 0.73300 0.00001 0.06055 -0.01260 0.04808 0.78108 D47 3.01124 0.00023 0.07187 -0.00666 0.06518 3.07642 D48 -1.31395 0.00003 0.06377 -0.00700 0.05673 -1.25722 D49 -2.65799 -0.00005 -0.04782 -0.05851 -0.10577 -2.76375 D50 -0.53154 -0.00012 -0.04940 -0.06491 -0.11501 -0.64655 D51 1.58707 0.00110 -0.05078 -0.05869 -0.10933 1.47773 D52 -2.86424 0.00022 0.06177 0.04567 0.10720 -2.75704 D53 -0.76657 0.00011 0.06063 0.04033 0.10074 -0.66582 D54 1.28339 0.00004 0.06507 0.03940 0.10425 1.38765 D55 1.18054 0.00009 0.06845 0.03532 0.10395 1.28449 D56 -3.00497 -0.00001 0.06731 0.02998 0.09750 -2.90747 D57 -0.95501 -0.00008 0.07176 0.02905 0.10101 -0.85400 D58 -0.78865 0.00022 0.06496 0.04100 0.10597 -0.68268 D59 1.30903 0.00012 0.06382 0.03566 0.09951 1.40854 D60 -2.92420 0.00005 0.06826 0.03473 0.10302 -2.82117 D61 -1.02560 0.00159 -0.06195 0.02587 -0.03536 -1.06096 D62 1.26987 -0.00037 -0.04781 0.02807 -0.01939 1.25048 D63 -3.03129 0.00065 -0.05360 0.02409 -0.02897 -3.06026 D64 -3.03573 -0.00023 0.03362 0.02998 0.06360 -2.97213 D65 1.18461 0.00040 0.03768 0.03535 0.07304 1.25765 D66 -0.91587 0.00074 0.04096 0.04213 0.08308 -0.83279 D67 2.42291 0.00099 -0.08687 -0.03843 -0.12509 2.29782 D68 0.25142 -0.00023 -0.09125 -0.04323 -0.13464 0.11678 D69 -1.68400 0.00160 -0.09450 -0.03887 -0.13342 -1.81742 D70 2.91508 -0.00012 -0.13384 -0.08838 -0.22229 2.69279 D71 0.70652 -0.00121 -0.15559 -0.09577 -0.25126 0.45526 D72 -1.49923 -0.00285 -0.13317 -0.09886 -0.23208 -1.73131 D73 -2.84667 0.00054 0.17215 0.10435 0.27648 -2.57019 D74 -0.63801 0.00121 0.18459 0.10718 0.29174 -0.34627 D75 1.56335 0.00302 0.16414 0.11060 0.27479 1.83814 Item Value Threshold Converged? Maximum Force 0.017997 0.002500 NO RMS Force 0.002407 0.001667 NO Maximum Displacement 0.612742 0.010000 NO RMS Displacement 0.104529 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537812 0.000000 3 C 2.505270 1.551010 0.000000 4 C 2.856788 2.541992 1.538403 0.000000 5 C 2.387129 2.949973 2.554421 1.537101 0.000000 6 C 3.080074 3.834940 3.299084 2.609311 1.529541 7 O 1.410987 2.398301 3.743364 4.129863 3.583947 8 O 2.488965 1.406593 2.429316 3.106514 3.695170 9 O 3.021971 2.481421 1.429578 2.367024 2.986027 10 O 3.441991 2.945410 2.380501 1.439992 2.428994 11 O 1.415337 2.451834 2.875341 2.411877 1.435759 12 O 3.846843 4.915399 4.608966 3.752620 2.363362 13 P 2.678338 3.917134 5.163176 5.424007 4.540715 14 O 3.831741 4.802988 6.174774 6.673925 5.922300 15 O 2.829729 4.279245 5.155368 5.289505 4.162388 16 O 3.496839 4.746496 5.906753 5.802421 4.783996 17 H 1.094535 2.161696 2.786556 3.255231 2.651211 18 H 2.136143 1.095957 2.185007 3.482205 3.886332 19 H 3.438931 2.154097 1.097460 2.157186 3.482969 20 H 3.840214 3.482817 2.155217 1.098033 2.184060 21 H 3.272069 3.870954 3.473232 2.147736 1.099009 22 H 3.941016 4.384201 3.468617 2.698593 2.145531 23 H 2.791139 3.578948 3.217988 3.051859 2.188291 24 H 2.740702 1.911134 2.455340 2.637500 3.295620 25 H 3.399631 2.665804 1.960572 3.221553 3.865999 26 H 3.803186 3.645799 3.201952 1.966330 2.418995 27 H 4.445162 5.541423 5.217151 4.512038 3.209609 28 H 3.743618 5.136673 6.026343 6.217152 5.076866 29 H 4.395983 5.612259 6.830976 6.766941 5.738894 6 7 8 9 10 6 C 0.000000 7 O 4.294286 0.000000 8 O 4.894327 2.810387 0.000000 9 O 3.018267 4.334390 3.680649 0.000000 10 O 3.821064 4.402329 2.811162 3.600304 0.000000 11 O 2.499913 2.265453 3.045017 3.529748 2.844413 12 O 1.422056 4.771456 5.858490 4.422050 4.714702 13 P 4.921244 1.585399 4.383076 5.516072 5.785699 14 O 6.233773 2.625301 5.184886 6.451594 7.022011 15 O 4.031944 2.513260 5.139900 5.135408 5.994176 16 O 5.371505 2.479754 4.898411 6.479871 5.883253 17 H 2.754511 2.053991 3.392825 2.745058 4.175500 18 H 4.515105 2.682295 1.998602 2.674163 3.973825 19 H 4.301713 4.522549 2.528500 2.095721 2.529289 20 H 2.785443 5.170591 4.082295 2.529323 2.083892 21 H 2.090748 4.268093 4.361035 3.998429 2.570390 22 H 1.101667 5.250044 5.428418 2.998675 3.983309 23 H 1.093805 3.977371 4.830487 2.624017 4.355874 24 H 4.670544 3.218218 0.978971 3.844672 1.983782 25 H 3.872597 4.547702 3.843749 0.969787 4.311456 26 H 3.839459 4.668321 3.491189 4.305646 0.970783 27 H 1.953264 5.334826 6.599583 4.789229 5.587638 28 H 4.792937 3.315958 6.006550 5.891142 6.956694 29 H 6.263130 3.271431 5.711184 7.377472 6.820674 11 12 13 14 15 11 O 0.000000 12 O 2.995867 0.000000 13 P 3.230023 5.016857 0.000000 14 O 4.627584 6.376031 1.476996 0.000000 15 O 3.207456 3.954297 1.630548 2.591758 0.000000 16 O 3.432796 5.168229 1.616564 2.582925 2.613417 17 H 2.070702 3.555325 2.844270 3.878872 2.443367 18 H 3.359666 5.625950 4.056459 4.639398 4.445448 19 H 3.812744 5.620631 6.027971 6.946871 6.171333 20 H 3.371762 3.952416 6.408005 7.661979 6.101331 21 H 2.003800 2.361443 5.094446 6.542386 4.745539 22 H 3.403029 2.093302 5.982716 7.266395 5.089280 23 H 2.730929 2.092711 4.527438 5.691805 3.518646 24 H 2.813713 5.569850 4.750767 5.733916 5.420788 25 H 4.195765 5.242073 5.714334 6.455664 5.414996 26 H 2.863008 4.467747 5.898842 7.223620 6.067271 27 H 3.799194 0.968654 5.407106 6.663906 4.117329 28 H 4.170042 4.600197 2.137736 2.594426 0.965729 29 H 4.397464 5.971187 2.140539 2.585201 3.139633 16 17 18 19 20 16 O 0.000000 17 H 3.939346 0.000000 18 H 5.160734 2.399620 0.000000 19 H 6.742419 3.806869 2.584321 0.000000 20 H 6.801665 4.047044 4.299865 2.519056 0.000000 21 H 5.000936 3.635844 4.875740 4.264041 2.573618 22 H 6.452462 3.610055 5.039156 4.316824 2.420413 23 H 5.286332 2.112609 4.020144 4.269524 3.326422 24 H 5.002894 3.715312 2.786613 2.540645 3.605937 25 H 6.844270 3.050364 2.455119 2.333096 3.419994 26 H 5.753141 4.550461 4.723727 3.479478 2.485118 27 H 5.682709 3.941852 6.128025 6.243978 4.614954 28 H 3.079130 3.258019 5.178662 7.036699 6.993399 29 H 0.966016 4.772547 5.936494 7.650545 7.767161 21 22 23 24 25 21 H 0.000000 22 H 2.541570 0.000000 23 H 3.015344 1.764806 0.000000 24 H 3.768327 5.146596 4.827522 0.000000 25 H 4.909799 3.891779 3.298261 4.213770 0.000000 26 H 2.134493 4.042202 4.556108 2.594373 5.095963 27 H 3.310799 2.415651 2.271621 6.394274 5.535007 28 H 5.640450 5.817357 4.203778 6.342751 6.093609 29 H 5.927593 7.354048 6.137688 5.861285 7.693852 26 27 28 29 26 H 0.000000 27 H 5.396637 0.000000 28 H 7.027441 4.598806 0.000000 29 H 6.674902 6.415678 3.343523 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077576 -0.409176 0.294423 2 6 0 -0.872677 -1.589720 0.555574 3 6 0 -2.308287 -1.031639 0.737793 4 6 0 -2.670466 -0.074643 -0.410976 5 6 0 -1.605978 1.014100 -0.621170 6 6 0 -1.602353 2.171034 0.379323 7 8 0 1.354356 -0.916656 -0.026797 8 8 0 -0.861076 -2.599794 -0.423262 9 8 0 -2.454398 -0.269061 1.938134 10 8 0 -2.758981 -0.888969 -1.595297 11 8 0 -0.334559 0.374338 -0.809855 12 8 0 -0.947588 3.255948 -0.266034 13 15 0 2.732245 -0.137885 0.065012 14 8 0 3.862380 -0.806487 0.741239 15 8 0 2.306572 1.266052 0.776665 16 8 0 3.024490 0.184999 -1.491785 17 1 0 0.145799 0.205782 1.197296 18 1 0 -0.538325 -2.076989 1.478558 19 1 0 -3.000534 -1.883001 0.717895 20 1 0 -3.650041 0.372635 -0.196377 21 1 0 -1.800547 1.496042 -1.589517 22 1 0 -2.648128 2.418345 0.621940 23 1 0 -1.112058 1.898781 1.318417 24 1 0 -1.349840 -2.223113 -1.183265 25 1 0 -2.291695 -0.858744 2.690656 26 1 0 -2.640931 -0.307031 -2.363302 27 1 0 -0.793171 3.948751 0.393108 28 1 0 3.081479 1.618301 1.232813 29 1 0 3.977866 0.175825 -1.647273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7027739 0.3396935 0.2849704 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1492.5729989984 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84059052 A.U. after 12 cycles Convg = 0.6578D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007769229 RMS 0.001528402 Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00238 0.00424 0.00657 0.00907 0.01207 Eigenvalues --- 0.01274 0.01322 0.01353 0.02252 0.02748 Eigenvalues --- 0.03243 0.03715 0.04373 0.04776 0.04915 Eigenvalues --- 0.05006 0.05347 0.05445 0.05532 0.05595 Eigenvalues --- 0.05926 0.06002 0.06232 0.06581 0.06817 Eigenvalues --- 0.07155 0.07427 0.07595 0.09884 0.10794 Eigenvalues --- 0.10952 0.12047 0.13520 0.14352 0.14662 Eigenvalues --- 0.14991 0.15472 0.15981 0.16002 0.16052 Eigenvalues --- 0.16171 0.16462 0.16807 0.17348 0.18957 Eigenvalues --- 0.20341 0.20806 0.21786 0.22100 0.22764 Eigenvalues --- 0.24322 0.25388 0.26413 0.26963 0.27384 Eigenvalues --- 0.28522 0.28949 0.34183 0.34368 0.34423 Eigenvalues --- 0.34494 0.34688 0.34751 0.35136 0.37522 Eigenvalues --- 0.39055 0.41000 0.41623 0.42412 0.42655 Eigenvalues --- 0.51324 0.51402 0.51437 0.51561 0.53077 Eigenvalues --- 0.60704 0.76986 0.78793 0.90219 0.98823 Eigenvalues --- 1.023451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.383 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01213 -0.01213 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04443362 RMS(Int)= 0.00068456 Iteration 2 RMS(Cart)= 0.00092626 RMS(Int)= 0.00009412 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00009412 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90604 -0.00010 0.00006 -0.00267 -0.00259 2.90346 R2 2.66638 0.00232 -0.00030 -0.00155 -0.00185 2.66453 R3 2.67460 -0.00140 0.00005 -0.00217 -0.00211 2.67249 R4 2.06837 0.00031 0.00002 0.00138 0.00139 2.06976 R5 2.93098 -0.00035 0.00002 -0.00250 -0.00248 2.92851 R6 2.65807 0.00174 -0.00003 0.00065 0.00062 2.65870 R7 2.07106 0.00172 -0.00008 0.00288 0.00280 2.07386 R8 2.90716 -0.00184 -0.00005 -0.00342 -0.00349 2.90367 R9 2.70151 -0.00180 0.00013 -0.00091 -0.00077 2.70074 R10 2.07390 0.00052 -0.00006 0.00014 0.00007 2.07397 R11 2.90470 0.00034 -0.00002 0.00604 0.00600 2.91070 R12 2.72119 -0.00207 0.00013 -0.00365 -0.00353 2.71766 R13 2.07498 0.00041 -0.00001 0.00098 0.00097 2.07595 R14 2.89041 0.00087 -0.00008 0.00088 0.00080 2.89122 R15 2.71319 -0.00154 0.00007 -0.00245 -0.00238 2.71081 R16 2.07683 0.00003 0.00002 0.00046 0.00048 2.07730 R17 2.68730 -0.00026 0.00003 0.00024 0.00027 2.68757 R18 2.08185 0.00025 0.00000 0.00080 0.00080 2.08265 R19 2.06699 0.00090 -0.00001 0.00238 0.00237 2.06936 R20 2.99597 0.00777 -0.00039 0.00286 0.00248 2.99845 R21 1.84999 -0.00161 0.00007 -0.00152 -0.00145 1.84854 R22 1.83263 -0.00016 -0.00001 -0.00055 -0.00057 1.83207 R23 1.83451 -0.00083 -0.00000 -0.00108 -0.00108 1.83343 R24 1.83049 -0.00014 -0.00001 -0.00039 -0.00040 1.83009 R25 2.79112 0.00201 0.00010 0.00306 0.00316 2.79428 R26 3.08129 -0.00309 -0.00067 -0.01511 -0.01578 3.06551 R27 3.05486 -0.00060 -0.00058 -0.01137 -0.01196 3.04291 R28 1.82496 0.00554 -0.00000 0.00583 0.00583 1.83079 R29 1.82551 0.00512 -0.00004 0.00473 0.00469 1.83020 A1 1.89833 0.00040 0.00003 -0.00281 -0.00267 1.89566 A2 1.95793 -0.00058 0.00008 -0.00670 -0.00689 1.95104 A3 1.90683 -0.00037 0.00008 0.00787 0.00797 1.91480 A4 1.85978 0.00045 -0.00020 -0.00016 -0.00027 1.85950 A5 1.91077 -0.00000 0.00010 0.00102 0.00108 1.91186 A6 1.92913 0.00013 -0.00010 0.00060 0.00057 1.92970 A7 1.89197 0.00077 0.00005 -0.00457 -0.00490 1.88707 A8 2.01307 -0.00387 0.00037 -0.02271 -0.02224 1.99083 A9 1.87111 0.00019 0.00000 0.00689 0.00707 1.87817 A10 1.92599 0.00248 -0.00028 0.00502 0.00462 1.93061 A11 1.92135 -0.00195 0.00015 -0.00539 -0.00519 1.91616 A12 1.83825 0.00226 -0.00028 0.02165 0.02137 1.85962 A13 1.93265 -0.00068 -0.00015 -0.00605 -0.00650 1.92616 A14 1.96620 -0.00117 0.00008 -0.00128 -0.00117 1.96503 A15 1.87819 0.00141 -0.00007 0.00464 0.00469 1.88288 A16 1.84533 0.00183 -0.00011 0.00134 0.00131 1.84664 A17 1.89709 -0.00144 0.00019 -0.00011 0.00018 1.89727 A18 1.94396 -0.00004 0.00007 0.00124 0.00125 1.94521 A19 1.96026 -0.00013 -0.00005 0.00050 0.00011 1.96037 A20 1.85129 -0.00353 0.00006 -0.00690 -0.00678 1.84451 A21 1.89387 0.00133 0.00001 0.00156 0.00165 1.89552 A22 1.90779 0.00290 -0.00015 0.01715 0.01707 1.92487 A23 1.93480 -0.00097 0.00013 -0.01286 -0.01259 1.92220 A24 1.91374 0.00031 0.00000 0.00081 0.00079 1.91453 A25 2.03527 -0.00242 0.00015 -0.02030 -0.02002 2.01525 A26 1.89190 0.00162 -0.00020 0.02254 0.02193 1.91383 A27 1.88441 0.00045 0.00001 0.00334 0.00335 1.88776 A28 2.00524 -0.00013 0.00018 -0.01147 -0.01106 1.99418 A29 1.81839 0.00115 -0.00016 0.00620 0.00600 1.82439 A30 1.80944 -0.00046 -0.00001 0.00205 0.00202 1.81146 A31 1.85595 0.00065 -0.00006 0.00452 0.00445 1.86041 A32 1.88768 0.00031 -0.00006 -0.00030 -0.00037 1.88731 A33 1.95453 -0.00088 0.00025 -0.00213 -0.00188 1.95265 A34 1.94524 -0.00026 -0.00001 -0.00009 -0.00010 1.94513 A35 1.95318 0.00004 -0.00006 -0.00179 -0.00185 1.95133 A36 1.86743 0.00012 -0.00006 -0.00022 -0.00028 1.86715 A37 2.21004 -0.00151 0.00059 0.00828 0.00887 2.21891 A38 1.83363 0.00449 -0.00023 0.01714 0.01691 1.85054 A39 1.88603 -0.00089 0.00006 -0.00217 -0.00211 1.88392 A40 1.87988 0.00205 -0.00006 0.00689 0.00683 1.88671 A41 1.98450 0.00041 -0.00020 0.00657 0.00590 1.99040 A42 1.88625 -0.00035 0.00013 0.00154 0.00167 1.88791 A43 2.05914 -0.00152 0.00029 -0.00690 -0.00661 2.05252 A44 1.79397 -0.00128 0.00006 -0.00362 -0.00356 1.79042 A45 1.77161 0.00104 -0.00013 0.00446 0.00432 1.77593 A46 1.97109 0.00148 -0.00009 0.00647 0.00637 1.97747 A47 1.97469 0.00130 -0.00014 0.00599 0.00587 1.98055 A48 1.87081 -0.00132 0.00001 -0.00782 -0.00781 1.86300 A49 1.88676 0.00122 -0.00013 0.01036 0.01024 1.89699 A50 1.90872 -0.00011 0.00009 0.00887 0.00896 1.91768 D1 -3.02344 -0.00119 0.00034 -0.03072 -0.03041 -3.05386 D2 -0.85453 -0.00010 0.00028 -0.04420 -0.04387 -0.89841 D3 1.18612 0.00059 0.00014 -0.02568 -0.02551 1.16060 D4 -0.97064 -0.00072 0.00017 -0.03671 -0.03651 -1.00714 D5 1.19827 0.00037 0.00010 -0.05020 -0.04997 1.14830 D6 -3.04426 0.00106 -0.00003 -0.03168 -0.03161 -3.07587 D7 1.17487 -0.00121 0.00015 -0.03490 -0.03483 1.14004 D8 -2.93940 -0.00012 0.00009 -0.04839 -0.04829 -2.98769 D9 -0.89875 0.00057 -0.00005 -0.02987 -0.02993 -0.92868 D10 -2.78613 -0.00008 0.00129 -0.00438 -0.00318 -2.78931 D11 1.38291 0.00013 0.00129 0.00526 0.00665 1.38956 D12 -0.70372 -0.00029 0.00146 0.00409 0.00554 -0.69818 D13 1.10711 -0.00155 0.00003 -0.01117 -0.01128 1.09582 D14 -3.10045 -0.00111 -0.00001 -0.01849 -0.01856 -3.11901 D15 -1.02577 -0.00077 -0.00006 -0.01703 -0.01711 -1.04288 D16 0.87235 0.00130 -0.00007 0.03965 0.03951 0.91186 D17 -1.19012 0.00020 0.00012 0.04288 0.04298 -1.14714 D18 2.94352 0.00002 0.00003 0.03888 0.03885 2.98237 D19 -1.34758 0.00394 -0.00038 0.06838 0.06802 -1.27957 D20 2.87314 0.00285 -0.00019 0.07162 0.07148 2.94463 D21 0.72359 0.00266 -0.00028 0.06762 0.06735 0.79094 D22 2.91394 0.00088 0.00004 0.04227 0.04229 2.95623 D23 0.85147 -0.00021 0.00023 0.04551 0.04576 0.89723 D24 -1.29808 -0.00040 0.00014 0.04151 0.04163 -1.25645 D25 -1.30422 0.00051 0.00367 -0.01867 -0.01495 -1.31916 D26 0.84679 0.00063 0.00379 -0.03785 -0.03424 0.81255 D27 2.91986 0.00090 0.00365 -0.02923 -0.02544 2.89441 D28 -0.90176 0.00065 -0.00041 0.00379 0.00347 -0.89829 D29 1.18135 0.00188 -0.00059 0.02060 0.02003 1.20138 D30 -3.04686 0.00104 -0.00055 0.01867 0.01819 -3.02867 D31 1.23293 -0.00001 -0.00047 -0.00039 -0.00083 1.23211 D32 -2.96714 0.00122 -0.00065 0.01642 0.01573 -2.95141 D33 -0.91216 0.00038 -0.00061 0.01449 0.01389 -0.89827 D34 -2.96145 0.00021 -0.00036 0.00174 0.00145 -2.95999 D35 -0.87833 0.00144 -0.00053 0.01855 0.01801 -0.86032 D36 1.17664 0.00060 -0.00050 0.01662 0.01617 1.19281 D37 -1.09441 -0.00053 -0.00086 -0.02071 -0.02172 -1.11613 D38 3.07570 -0.00021 -0.00065 -0.01341 -0.01392 3.06178 D39 1.01800 0.00044 -0.00085 -0.01472 -0.01557 1.00244 D40 -1.34080 -0.00062 0.00051 -0.02781 -0.02726 -1.36806 D41 0.95454 -0.00139 0.00072 -0.04049 -0.03987 0.91467 D42 2.90409 -0.00092 0.00062 -0.02564 -0.02503 2.87906 D43 2.89261 0.00197 0.00057 -0.03061 -0.02999 2.86262 D44 -1.09524 0.00120 0.00078 -0.04329 -0.04260 -1.13784 D45 0.85431 0.00167 0.00068 -0.02844 -0.02776 0.82656 D46 0.78108 0.00030 0.00058 -0.03465 -0.03400 0.74708 D47 3.07642 -0.00047 0.00079 -0.04733 -0.04661 3.02981 D48 -1.25722 -0.00000 0.00069 -0.03248 -0.03177 -1.28898 D49 -2.76375 0.00026 -0.00128 -0.05142 -0.05255 -2.81630 D50 -0.64655 -0.00036 -0.00140 -0.04542 -0.04700 -0.69355 D51 1.47773 0.00048 -0.00133 -0.04988 -0.05118 1.42656 D52 -2.75704 -0.00020 0.00130 -0.00164 -0.00036 -2.75741 D53 -0.66582 0.00001 0.00122 0.00056 0.00176 -0.66407 D54 1.38765 -0.00015 0.00126 -0.00114 0.00010 1.38775 D55 1.28449 -0.00009 0.00126 -0.00365 -0.00237 1.28212 D56 -2.90747 0.00012 0.00118 -0.00145 -0.00025 -2.90772 D57 -0.85400 -0.00005 0.00123 -0.00315 -0.00191 -0.85591 D58 -0.68268 -0.00018 0.00129 -0.00451 -0.00322 -0.68590 D59 1.40854 0.00003 0.00121 -0.00231 -0.00109 1.40744 D60 -2.82117 -0.00014 0.00125 -0.00401 -0.00275 -2.82393 D61 -1.06096 0.00183 -0.00043 0.04410 0.04383 -1.01713 D62 1.25048 -0.00018 -0.00024 0.02652 0.02630 1.27679 D63 -3.06026 0.00086 -0.00035 0.02988 0.02958 -3.03068 D64 -2.97213 0.00062 0.00077 0.02214 0.02291 -2.94922 D65 1.25765 -0.00000 0.00089 0.01985 0.02074 1.27839 D66 -0.83279 -0.00001 0.00101 0.02142 0.02243 -0.81036 D67 2.29782 -0.00039 -0.00152 0.01308 0.01157 2.30940 D68 0.11678 -0.00029 -0.00163 0.01204 0.01039 0.12717 D69 -1.81742 0.00117 -0.00162 0.02007 0.01845 -1.79898 D70 2.69279 -0.00158 -0.00270 -0.01801 -0.02072 2.67207 D71 0.45526 0.00033 -0.00305 -0.01080 -0.01384 0.44142 D72 -1.73131 -0.00137 -0.00282 -0.01709 -0.01990 -1.75120 D73 -2.57019 0.00036 0.00335 0.01088 0.01422 -2.55597 D74 -0.34627 -0.00004 0.00354 0.00896 0.01251 -0.33375 D75 1.83814 0.00177 0.00333 0.01553 0.01887 1.85701 Item Value Threshold Converged? Maximum Force 0.007769 0.002500 NO RMS Force 0.001528 0.001667 YES Maximum Displacement 0.220617 0.010000 NO RMS Displacement 0.044406 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536444 0.000000 3 C 2.498671 1.549698 0.000000 4 C 2.862935 2.533685 1.536558 0.000000 5 C 2.389728 2.939625 2.555621 1.540274 0.000000 6 C 3.087908 3.841943 3.297813 2.596096 1.529966 7 O 1.410007 2.394099 3.737550 4.139295 3.583880 8 O 2.470447 1.406923 2.432363 3.061814 3.624549 9 O 2.987927 2.479012 1.429168 2.366374 2.987189 10 O 3.482208 2.940908 2.371468 1.438125 2.444725 11 O 1.414221 2.444093 2.880198 2.432397 1.434500 12 O 3.857815 4.921078 4.610033 3.749340 2.367748 13 P 2.684585 3.917602 5.160326 5.444207 4.558641 14 O 3.836302 4.797583 6.163693 6.686541 5.940505 15 O 2.833910 4.279325 5.149689 5.315945 4.203194 16 O 3.492973 4.741713 5.905399 5.821505 4.781390 17 H 1.095271 2.166883 2.768743 3.253152 2.663597 18 H 2.141344 1.097441 2.181158 3.478056 3.894548 19 H 3.438920 2.156503 1.097498 2.155728 3.484652 20 H 3.833134 3.476697 2.155205 1.098548 2.178103 21 H 3.273144 3.850051 3.473115 2.153199 1.099260 22 H 3.947232 4.390379 3.467061 2.676641 2.145940 23 H 2.799001 3.596324 3.212544 3.035384 2.188289 24 H 2.738913 1.922582 2.460195 2.585394 3.212400 25 H 3.370164 2.671212 1.958577 3.218978 3.870177 26 H 3.885012 3.665092 3.204369 1.968883 2.461272 27 H 4.445228 5.544275 5.212972 4.504678 3.211782 28 H 3.747206 5.133803 6.013288 6.241126 5.120768 29 H 4.397424 5.608617 6.831371 6.787663 5.741886 6 7 8 9 10 6 C 0.000000 7 O 4.300324 0.000000 8 O 4.850386 2.802176 0.000000 9 O 3.016530 4.296868 3.689472 0.000000 10 O 3.818701 4.456484 2.758489 3.592290 0.000000 11 O 2.490379 2.263541 2.989127 3.509931 2.910814 12 O 1.422199 4.781256 5.804473 4.416689 4.730180 13 P 4.944453 1.586710 4.375047 5.475555 5.856016 14 O 6.269241 2.622627 5.181586 6.408597 7.076189 15 O 4.078879 2.504136 5.125100 5.087851 6.066725 16 O 5.359032 2.480203 4.875819 6.436143 5.970342 17 H 2.775535 2.054473 3.388147 2.692034 4.202154 18 H 4.553145 2.672168 2.015777 2.685025 3.957632 19 H 4.295388 4.526427 2.562206 2.096261 2.511222 20 H 2.741961 5.169047 4.055118 2.524415 2.083229 21 H 2.095964 4.265701 4.262788 4.005746 2.583272 22 H 1.102092 5.254835 5.384943 3.013219 3.956651 23 H 1.095058 3.984699 4.812748 2.604338 4.355323 24 H 4.605871 3.239116 0.978204 3.845045 1.929775 25 H 3.880874 4.511368 3.877121 0.969487 4.298793 26 H 3.857648 4.771376 3.442046 4.308842 0.970211 27 H 1.954354 5.332058 6.549203 4.777353 5.598033 28 H 4.843413 3.311485 5.996137 5.831658 7.029343 29 H 6.263077 3.274270 5.687736 7.338886 6.904836 11 12 13 14 15 11 O 0.000000 12 O 2.988519 0.000000 13 P 3.239700 5.049114 0.000000 14 O 4.634949 6.424763 1.478669 0.000000 15 O 3.227659 4.022691 1.622199 2.591452 0.000000 16 O 3.429271 5.156195 1.610237 2.583883 2.594095 17 H 2.070696 3.582237 2.853289 3.893916 2.448078 18 H 3.359787 5.662224 4.053158 4.627018 4.448622 19 H 3.827570 5.619052 6.031684 6.937025 6.166474 20 H 3.379715 3.922030 6.412475 7.660624 6.105520 21 H 2.004459 2.374411 5.116680 6.563162 4.802238 22 H 3.396400 2.093684 6.004378 7.299529 5.133026 23 H 2.718157 2.092533 4.546480 5.728193 3.549120 24 H 2.770383 5.497497 4.768754 5.755321 5.423707 25 H 4.179629 5.245569 5.671048 6.407521 5.360558 26 H 2.976514 4.510942 6.028843 7.337792 6.203638 27 H 3.781259 0.968440 5.422765 6.702123 4.165281 28 H 4.193568 4.680171 2.139474 2.602088 0.968811 29 H 4.397453 5.973737 2.142711 2.593925 3.135968 16 17 18 19 20 16 O 0.000000 17 H 3.931061 0.000000 18 H 5.151033 2.423538 0.000000 19 H 6.757248 3.789594 2.567062 0.000000 20 H 6.807325 4.022995 4.297409 2.525659 0.000000 21 H 5.002682 3.651553 4.871649 4.264450 2.582223 22 H 6.441574 3.626648 5.077210 4.305420 2.362455 23 H 5.268220 2.131529 4.073664 4.258728 3.274325 24 H 5.012300 3.713015 2.804832 2.581761 3.570925 25 H 6.800698 3.002597 2.472510 2.326655 3.412360 26 H 5.902219 4.620672 4.735294 3.462833 2.469236 27 H 5.650086 3.956345 6.164931 6.236524 4.578728 28 H 3.077496 3.258487 5.176141 7.022036 6.992559 29 H 0.968498 4.775495 5.928068 7.664858 7.775675 21 22 23 24 25 21 H 0.000000 22 H 2.546380 0.000000 23 H 3.020001 1.765972 0.000000 24 H 3.653798 5.076401 4.789770 0.000000 25 H 4.917290 3.913666 3.295325 4.236030 0.000000 26 H 2.171711 4.020392 4.581664 2.532555 5.096380 27 H 3.325269 2.424787 2.265299 6.324777 5.532659 28 H 5.705637 5.864046 4.233867 6.350456 6.023109 29 H 5.933201 7.354696 6.134523 5.868991 7.654800 26 27 28 29 26 H 0.000000 27 H 5.434925 0.000000 28 H 7.168319 4.659842 0.000000 29 H 6.821151 6.400059 3.359979 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083981 -0.407980 0.292165 2 6 0 -0.859383 -1.596488 0.533354 3 6 0 -2.286151 -1.039322 0.768858 4 6 0 -2.682809 -0.086825 -0.369748 5 6 0 -1.618451 0.997350 -0.623024 6 6 0 -1.621156 2.165415 0.365111 7 8 0 1.360884 -0.906690 -0.037879 8 8 0 -0.863409 -2.545722 -0.505093 9 8 0 -2.384337 -0.271788 1.970429 10 8 0 -2.836764 -0.916176 -1.534513 11 8 0 -0.335662 0.381250 -0.803754 12 8 0 -0.981923 3.253575 -0.290587 13 15 0 2.744389 -0.135672 0.057487 14 8 0 3.873798 -0.833006 0.709118 15 8 0 2.328796 1.245542 0.799821 16 8 0 3.021876 0.232257 -1.485397 17 1 0 0.151744 0.200118 1.200594 18 1 0 -0.511439 -2.119266 1.433363 19 1 0 -2.982234 -1.887798 0.776552 20 1 0 -3.644967 0.379458 -0.117479 21 1 0 -1.826387 1.460460 -1.598045 22 1 0 -2.668510 2.403041 0.612480 23 1 0 -1.121542 1.906390 1.304496 24 1 0 -1.382071 -2.147781 -1.232770 25 1 0 -2.210555 -0.863977 2.718105 26 1 0 -2.792566 -0.346176 -2.318386 27 1 0 -0.813502 3.945076 0.366175 28 1 0 3.100060 1.585491 1.277505 29 1 0 3.973882 0.213213 -1.662350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7075654 0.3377170 0.2842464 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1492.8503108828 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84162257 A.U. after 11 cycles Convg = 0.9033D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006714483 RMS 0.000940814 Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 2.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00238 0.00484 0.00570 0.00993 0.01195 Eigenvalues --- 0.01229 0.01323 0.01351 0.02311 0.02715 Eigenvalues --- 0.03225 0.03721 0.04407 0.04777 0.04886 Eigenvalues --- 0.04990 0.05317 0.05428 0.05532 0.05654 Eigenvalues --- 0.05929 0.06035 0.06245 0.06592 0.06824 Eigenvalues --- 0.06993 0.07388 0.07616 0.09764 0.10804 Eigenvalues --- 0.10975 0.11861 0.13455 0.14119 0.14471 Eigenvalues --- 0.14926 0.15546 0.15904 0.16021 0.16048 Eigenvalues --- 0.16059 0.16297 0.16865 0.17325 0.18316 Eigenvalues --- 0.19066 0.20429 0.21880 0.22096 0.22718 Eigenvalues --- 0.24815 0.25053 0.26361 0.26577 0.27480 Eigenvalues --- 0.27961 0.29514 0.34187 0.34375 0.34428 Eigenvalues --- 0.34479 0.34540 0.34738 0.35141 0.37462 Eigenvalues --- 0.38943 0.41135 0.41678 0.42196 0.42832 Eigenvalues --- 0.51298 0.51397 0.51443 0.51523 0.53127 Eigenvalues --- 0.61355 0.76193 0.77109 0.88101 0.98729 Eigenvalues --- 1.024781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27226 -0.27226 Cosine: 0.969 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02809124 RMS(Int)= 0.00066206 Iteration 2 RMS(Cart)= 0.00068937 RMS(Int)= 0.00005652 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005652 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90346 0.00024 -0.00070 0.00189 0.00122 2.90468 R2 2.66453 0.00240 -0.00050 0.00652 0.00601 2.67054 R3 2.67249 0.00048 -0.00057 0.00145 0.00088 2.67337 R4 2.06976 -0.00007 0.00038 -0.00030 0.00008 2.06984 R5 2.92851 0.00043 -0.00068 -0.00048 -0.00114 2.92737 R6 2.65870 -0.00029 0.00017 -0.00349 -0.00332 2.65538 R7 2.07386 0.00056 0.00076 0.00027 0.00103 2.07489 R8 2.90367 0.00039 -0.00095 0.00189 0.00094 2.90461 R9 2.70074 -0.00140 -0.00021 -0.00321 -0.00342 2.69732 R10 2.07397 0.00048 0.00002 0.00093 0.00095 2.07492 R11 2.91070 -0.00051 0.00163 -0.00319 -0.00160 2.90910 R12 2.71766 -0.00124 -0.00096 -0.00161 -0.00257 2.71509 R13 2.07595 0.00011 0.00026 -0.00004 0.00023 2.07618 R14 2.89122 0.00119 0.00022 0.00478 0.00500 2.89621 R15 2.71081 -0.00108 -0.00065 -0.00460 -0.00527 2.70555 R16 2.07730 -0.00028 0.00013 -0.00072 -0.00059 2.07671 R17 2.68757 -0.00055 0.00007 -0.00174 -0.00166 2.68590 R18 2.08265 0.00009 0.00022 0.00036 0.00058 2.08323 R19 2.06936 0.00003 0.00064 0.00083 0.00148 2.07084 R20 2.99845 0.00671 0.00067 0.01267 0.01334 3.01179 R21 1.84854 -0.00169 -0.00039 -0.00283 -0.00323 1.84531 R22 1.83207 0.00020 -0.00015 0.00024 0.00009 1.83216 R23 1.83343 0.00004 -0.00029 0.00036 0.00006 1.83349 R24 1.83009 -0.00006 -0.00011 -0.00023 -0.00034 1.82975 R25 2.79428 -0.00014 0.00086 0.00065 0.00151 2.79579 R26 3.06551 0.00202 -0.00430 0.00678 0.00249 3.06800 R27 3.04291 0.00317 -0.00326 0.00802 0.00477 3.04767 R28 1.83079 0.00225 0.00159 0.00451 0.00610 1.83689 R29 1.83020 0.00242 0.00128 0.00494 0.00622 1.83641 A1 1.89566 0.00009 -0.00073 -0.00134 -0.00201 1.89365 A2 1.95104 -0.00026 -0.00188 -0.00100 -0.00306 1.94798 A3 1.91480 -0.00003 0.00217 0.00397 0.00617 1.92097 A4 1.85950 0.00071 -0.00007 0.00301 0.00299 1.86250 A5 1.91186 -0.00023 0.00029 -0.00369 -0.00341 1.90844 A6 1.92970 -0.00026 0.00015 -0.00113 -0.00093 1.92878 A7 1.88707 -0.00029 -0.00133 0.00357 0.00211 1.88918 A8 1.99083 -0.00163 -0.00605 -0.00146 -0.00752 1.98331 A9 1.87817 0.00052 0.00192 0.00248 0.00447 1.88264 A10 1.93061 0.00207 0.00126 0.00951 0.01077 1.94138 A11 1.91616 -0.00071 -0.00141 -0.00631 -0.00769 1.90847 A12 1.85962 0.00000 0.00582 -0.00849 -0.00266 1.85696 A13 1.92616 0.00043 -0.00177 0.00549 0.00359 1.92975 A14 1.96503 -0.00093 -0.00032 -0.00531 -0.00560 1.95943 A15 1.88288 0.00067 0.00128 0.00324 0.00457 1.88746 A16 1.84664 0.00068 0.00036 0.00147 0.00186 1.84850 A17 1.89727 -0.00084 0.00005 -0.00647 -0.00637 1.89090 A18 1.94521 -0.00002 0.00034 0.00144 0.00176 1.94697 A19 1.96037 -0.00047 0.00003 0.00016 -0.00006 1.96031 A20 1.84451 -0.00071 -0.00185 -0.00064 -0.00242 1.84210 A21 1.89552 0.00072 0.00045 0.00356 0.00406 1.89958 A22 1.92487 0.00070 0.00465 0.00040 0.00511 1.92997 A23 1.92220 -0.00024 -0.00343 -0.00667 -0.01001 1.91219 A24 1.91453 -0.00001 0.00022 0.00366 0.00385 1.91838 A25 2.01525 -0.00068 -0.00545 -0.01011 -0.01551 1.99974 A26 1.91383 0.00100 0.00597 0.01060 0.01629 1.93011 A27 1.88776 -0.00022 0.00091 -0.00180 -0.00084 1.88692 A28 1.99418 -0.00064 -0.00301 -0.00554 -0.00838 1.98580 A29 1.82439 0.00064 0.00163 0.00855 0.01016 1.83455 A30 1.81146 -0.00005 0.00055 -0.00082 -0.00027 1.81119 A31 1.86041 -0.00013 0.00121 0.00017 0.00136 1.86177 A32 1.88731 0.00096 -0.00010 0.00915 0.00906 1.89637 A33 1.95265 -0.00105 -0.00051 -0.01160 -0.01210 1.94055 A34 1.94513 -0.00035 -0.00003 -0.00166 -0.00171 1.94342 A35 1.95133 0.00053 -0.00050 0.00263 0.00211 1.95344 A36 1.86715 0.00004 -0.00008 0.00140 0.00135 1.86850 A37 2.21891 -0.00285 0.00242 -0.01025 -0.00784 2.21108 A38 1.85054 0.00102 0.00461 -0.00239 0.00221 1.85276 A39 1.88392 -0.00034 -0.00057 -0.00038 -0.00096 1.88296 A40 1.88671 0.00073 0.00186 0.00242 0.00428 1.89099 A41 1.99040 0.00023 0.00161 0.00812 0.00947 1.99987 A42 1.88791 -0.00068 0.00045 -0.00304 -0.00258 1.88533 A43 2.05252 -0.00119 -0.00180 -0.00551 -0.00731 2.04522 A44 1.79042 -0.00049 -0.00097 0.00036 -0.00061 1.78980 A45 1.77593 0.00044 0.00118 0.00082 0.00200 1.77793 A46 1.97747 0.00077 0.00174 0.00298 0.00471 1.98218 A47 1.98055 0.00064 0.00160 0.00381 0.00541 1.98597 A48 1.86300 -0.00026 -0.00213 -0.00295 -0.00507 1.85794 A49 1.89699 0.00066 0.00279 -0.00112 0.00167 1.89866 A50 1.91768 -0.00074 0.00244 -0.00946 -0.00702 1.91065 D1 -3.05386 -0.00077 -0.00828 0.00545 -0.00282 -3.05668 D2 -0.89841 0.00056 -0.01195 0.01943 0.00749 -0.89091 D3 1.16060 -0.00006 -0.00695 0.00964 0.00270 1.16330 D4 -1.00714 0.00001 -0.00994 0.00772 -0.00219 -1.00933 D5 1.14830 0.00134 -0.01360 0.02170 0.00812 1.15643 D6 -3.07587 0.00072 -0.00861 0.01190 0.00333 -3.07254 D7 1.14004 -0.00053 -0.00948 0.00840 -0.00110 1.13894 D8 -2.98769 0.00081 -0.01315 0.02238 0.00921 -2.97848 D9 -0.92868 0.00019 -0.00815 0.01258 0.00442 -0.92427 D10 -2.78931 -0.00001 -0.00086 0.00666 0.00573 -2.78358 D11 1.38956 -0.00016 0.00181 0.00688 0.00876 1.39832 D12 -0.69818 -0.00013 0.00151 0.00849 0.01000 -0.68819 D13 1.09582 -0.00027 -0.00307 -0.01417 -0.01727 1.07855 D14 -3.11901 0.00014 -0.00505 -0.01449 -0.01957 -3.13857 D15 -1.04288 0.00014 -0.00466 -0.01775 -0.02240 -1.06528 D16 0.91186 0.00024 0.01076 -0.00398 0.00672 0.91858 D17 -1.14714 -0.00030 0.01170 -0.00611 0.00558 -1.14155 D18 2.98237 -0.00013 0.01058 -0.00673 0.00382 2.98618 D19 -1.27957 0.00111 0.01852 -0.01101 0.00747 -1.27209 D20 2.94463 0.00056 0.01946 -0.01313 0.00634 2.95096 D21 0.79094 0.00073 0.01834 -0.01376 0.00457 0.79551 D22 2.95623 0.00030 0.01151 -0.00246 0.00902 2.96525 D23 0.89723 -0.00024 0.01246 -0.00458 0.00788 0.90511 D24 -1.25645 -0.00007 0.01133 -0.00521 0.00612 -1.25033 D25 -1.31916 0.00028 -0.00407 0.08696 0.08294 -1.23622 D26 0.81255 0.00030 -0.00932 0.09784 0.08844 0.90099 D27 2.89441 0.00059 -0.00693 0.09043 0.08352 2.97794 D28 -0.89829 0.00063 0.00095 0.01406 0.01503 -0.88326 D29 1.20138 0.00076 0.00545 0.01422 0.01968 1.22106 D30 -3.02867 0.00074 0.00495 0.01990 0.02489 -3.00377 D31 1.23211 0.00016 -0.00023 0.01167 0.01144 1.24355 D32 -2.95141 0.00030 0.00428 0.01183 0.01609 -2.93532 D33 -0.89827 0.00027 0.00378 0.01751 0.02131 -0.87696 D34 -2.95999 0.00007 0.00040 0.01081 0.01123 -2.94877 D35 -0.86032 0.00021 0.00490 0.01098 0.01588 -0.84445 D36 1.19281 0.00019 0.00440 0.01666 0.02109 1.21391 D37 -1.11613 0.00005 -0.00591 -0.00763 -0.01361 -1.12973 D38 3.06178 -0.00038 -0.00379 -0.01227 -0.01599 3.04579 D39 1.00244 0.00023 -0.00424 -0.00617 -0.01040 0.99203 D40 -1.36806 -0.00028 -0.00742 -0.01267 -0.02003 -1.38809 D41 0.91467 -0.00085 -0.01086 -0.01951 -0.03042 0.88424 D42 2.87906 -0.00052 -0.00681 -0.01608 -0.02290 2.85616 D43 2.86262 0.00044 -0.00816 -0.01223 -0.02033 2.84229 D44 -1.13784 -0.00013 -0.01160 -0.01906 -0.03072 -1.16856 D45 0.82656 0.00020 -0.00756 -0.01564 -0.02319 0.80336 D46 0.74708 0.00016 -0.00926 -0.01270 -0.02190 0.72518 D47 3.02981 -0.00042 -0.01269 -0.01954 -0.03229 2.99752 D48 -1.28898 -0.00009 -0.00865 -0.01611 -0.02476 -1.31375 D49 -2.81630 0.00025 -0.01431 -0.00337 -0.01757 -2.83387 D50 -0.69355 -0.00035 -0.01280 -0.00335 -0.01627 -0.70982 D51 1.42656 -0.00021 -0.01393 -0.00902 -0.02293 1.40362 D52 -2.75741 0.00001 -0.00010 -0.02436 -0.02445 -2.78186 D53 -0.66407 0.00005 0.00048 -0.02135 -0.02085 -0.68492 D54 1.38775 0.00009 0.00003 -0.02066 -0.02063 1.36711 D55 1.28212 -0.00017 -0.00065 -0.02484 -0.02549 1.25663 D56 -2.90772 -0.00014 -0.00007 -0.02183 -0.02189 -2.92961 D57 -0.85591 -0.00010 -0.00052 -0.02113 -0.02167 -0.87758 D58 -0.68590 -0.00020 -0.00088 -0.02636 -0.02724 -0.71314 D59 1.40744 -0.00017 -0.00030 -0.02335 -0.02364 1.38381 D60 -2.82393 -0.00013 -0.00075 -0.02266 -0.02342 -2.84735 D61 -1.01713 0.00035 0.01193 0.01539 0.02749 -0.98963 D62 1.27679 -0.00025 0.00716 0.00607 0.01327 1.29006 D63 -3.03068 0.00019 0.00805 0.01321 0.02132 -3.00936 D64 -2.94922 0.00084 0.00624 0.03006 0.03629 -2.91293 D65 1.27839 -0.00006 0.00565 0.01984 0.02549 1.30388 D66 -0.81036 -0.00023 0.00611 0.01741 0.02351 -0.78685 D67 2.30940 -0.00006 0.00315 -0.01870 -0.01554 2.29386 D68 0.12717 0.00009 0.00283 -0.01932 -0.01650 0.11067 D69 -1.79898 0.00038 0.00502 -0.01654 -0.01152 -1.81050 D70 2.67207 -0.00133 -0.00564 -0.05135 -0.05700 2.61507 D71 0.44142 0.00004 -0.00377 -0.04655 -0.05032 0.39110 D72 -1.75120 -0.00111 -0.00542 -0.05127 -0.05668 -1.80788 D73 -2.55597 0.00082 0.00387 0.05514 0.05900 -2.49696 D74 -0.33375 0.00004 0.00341 0.05114 0.05456 -0.27920 D75 1.85701 0.00127 0.00514 0.05535 0.06049 1.91750 Item Value Threshold Converged? Maximum Force 0.006714 0.002500 NO RMS Force 0.000941 0.001667 YES Maximum Displacement 0.175089 0.010000 NO RMS Displacement 0.028016 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537091 0.000000 3 C 2.500611 1.549096 0.000000 4 C 2.873652 2.536756 1.537055 0.000000 5 C 2.395081 2.935415 2.555282 1.539429 0.000000 6 C 3.095530 3.843234 3.296193 2.584820 1.532610 7 O 1.413190 2.395436 3.740669 4.152697 3.590518 8 O 2.463532 1.405165 2.439434 3.070254 3.611710 9 O 2.980188 2.472398 1.427358 2.367025 2.995081 10 O 3.512152 2.954026 2.368639 1.436763 2.447251 11 O 1.414686 2.442489 2.881138 2.443291 1.431713 12 O 3.843848 4.908014 4.604224 3.747226 2.370418 13 P 2.688561 3.922739 5.165456 5.462064 4.572549 14 O 3.832297 4.792939 6.156762 6.695391 5.949085 15 O 2.830933 4.279036 5.146943 5.320964 4.210283 16 O 3.506554 4.756368 5.924206 5.855446 4.805195 17 H 1.095311 2.171985 2.775831 3.267079 2.680593 18 H 2.145657 1.097987 2.175378 3.477934 3.895559 19 H 3.443354 2.159769 1.097999 2.151804 3.480606 20 H 3.833828 3.479437 2.158738 1.098669 2.170124 21 H 3.274672 3.838625 3.469588 2.151605 1.098948 22 H 3.968452 4.410879 3.488305 2.676557 2.155222 23 H 2.799819 3.584213 3.186234 3.004076 2.182580 24 H 2.693247 1.921354 2.508226 2.621302 3.179173 25 H 3.368751 2.668896 1.956370 3.218543 3.880883 26 H 3.930302 3.686016 3.206292 1.970583 2.474889 27 H 4.412121 5.516539 5.196662 4.496794 3.210088 28 H 3.729710 5.111985 5.986682 6.234462 5.126911 29 H 4.405270 5.607950 6.841378 6.820273 5.774177 6 7 8 9 10 6 C 0.000000 7 O 4.313602 0.000000 8 O 4.843912 2.789330 0.000000 9 O 3.023875 4.290596 3.689431 0.000000 10 O 3.811440 4.493190 2.782318 3.587704 0.000000 11 O 2.483569 2.268990 2.982588 3.503670 2.947178 12 O 1.421318 4.769877 5.784168 4.415719 4.737076 13 P 4.961377 1.593771 4.370284 5.466816 5.902661 14 O 6.281898 2.623597 5.170761 6.384541 7.115290 15 O 4.089995 2.510028 5.115075 5.074175 6.095882 16 O 5.381715 2.489643 4.879993 6.441613 6.038025 17 H 2.796337 2.054834 3.385396 2.689498 4.229731 18 H 4.562359 2.677930 2.012729 2.673674 3.963635 19 H 4.290222 4.531984 2.578889 2.096292 2.495588 20 H 2.707425 5.174608 4.072670 2.520420 2.084886 21 H 2.105894 4.266503 4.237657 4.015935 2.577368 22 H 1.102400 5.278356 5.397161 3.053328 3.947131 23 H 1.095841 3.999285 4.795441 2.578237 4.334425 24 H 4.582177 3.166811 0.976496 3.878609 1.996187 25 H 3.896347 4.510321 3.878726 0.969535 4.291209 26 H 3.858565 4.826506 3.466846 4.310767 0.970243 27 H 1.951716 5.299615 6.516236 4.764586 5.599727 28 H 4.849132 3.309645 5.973188 5.784741 7.053384 29 H 6.304454 3.268706 5.668201 7.341100 6.965798 11 12 13 14 15 11 O 0.000000 12 O 2.967546 0.000000 13 P 3.249599 5.037780 0.000000 14 O 4.641012 6.412107 1.479469 0.000000 15 O 3.222971 4.002830 1.623517 2.597229 0.000000 16 O 3.452623 5.152359 1.612758 2.591257 2.592272 17 H 2.070483 3.574441 2.846770 3.877100 2.437753 18 H 3.361604 5.654845 4.061614 4.622708 4.456620 19 H 3.830648 5.613054 6.040056 6.933160 6.166295 20 H 3.380232 3.905950 6.417671 7.656456 6.092467 21 H 2.001671 2.398615 5.130139 6.573241 4.812795 22 H 3.398083 2.091961 6.027153 7.318719 5.147525 23 H 2.707245 2.093826 4.569544 5.745119 3.573130 24 H 2.715205 5.448389 4.699356 5.685898 5.356356 25 H 4.178474 5.249956 5.667566 6.386456 5.356470 26 H 3.032202 4.532513 6.098645 7.401841 6.254686 27 H 3.746864 0.968262 5.384400 6.660753 4.116674 28 H 4.191737 4.669714 2.144072 2.601894 0.972038 29 H 4.423960 5.999161 2.142491 2.589573 3.158566 16 17 18 19 20 16 O 0.000000 17 H 3.934333 0.000000 18 H 5.166618 2.432381 0.000000 19 H 6.779635 3.798042 2.562208 0.000000 20 H 6.831354 4.022385 4.295012 2.532941 0.000000 21 H 5.026153 3.667185 4.865689 4.254880 2.582738 22 H 6.466351 3.662306 5.106247 4.321249 2.335355 23 H 5.297567 2.147506 4.071043 4.229929 3.215462 24 H 4.940856 3.683399 2.808226 2.665547 3.630201 25 H 6.809521 3.008059 2.464220 2.322472 3.406791 26 H 5.995624 4.663623 4.751258 3.448427 2.465290 27 H 5.621316 3.925282 6.140925 6.221842 4.558541 28 H 3.104139 3.221385 5.153144 6.996590 6.964463 29 H 0.971789 4.780045 5.924828 7.673866 7.801850 21 22 23 24 25 21 H 0.000000 22 H 2.553607 0.000000 23 H 3.025128 1.767729 0.000000 24 H 3.600984 5.085254 4.756177 0.000000 25 H 4.927945 3.959030 3.284923 4.273584 0.000000 26 H 2.175389 4.006872 4.574997 2.569445 5.096004 27 H 3.350036 2.430450 2.257534 6.267862 5.524462 28 H 5.726302 5.869105 4.242740 6.277129 5.979027 29 H 5.969270 7.396656 6.182270 5.777001 7.656410 26 27 28 29 26 H 0.000000 27 H 5.453550 0.000000 28 H 7.222248 4.616288 0.000000 29 H 6.912580 6.403896 3.419254 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087064 -0.407211 0.287579 2 6 0 -0.858021 -1.596450 0.522469 3 6 0 -2.282521 -1.041683 0.772931 4 6 0 -2.694857 -0.083173 -0.355686 5 6 0 -1.627352 0.991842 -0.628852 6 6 0 -1.635547 2.163751 0.358799 7 8 0 1.363534 -0.909277 -0.052511 8 8 0 -0.853885 -2.534508 -0.523722 9 8 0 -2.363199 -0.283266 1.979431 10 8 0 -2.885317 -0.911585 -1.514024 11 8 0 -0.339471 0.390344 -0.800222 12 8 0 -0.971532 3.243498 -0.284144 13 15 0 2.751512 -0.133354 0.055029 14 8 0 3.870647 -0.838833 0.717345 15 8 0 2.326847 1.248360 0.794173 16 8 0 3.041144 0.243417 -1.486122 17 1 0 0.165337 0.196152 1.198366 18 1 0 -0.512570 -2.129499 1.418068 19 1 0 -2.982429 -1.887656 0.780713 20 1 0 -3.642440 0.400662 -0.081710 21 1 0 -1.838527 1.441718 -1.609006 22 1 0 -2.681792 2.419089 0.594300 23 1 0 -1.151303 1.889472 1.302804 24 1 0 -1.301695 -2.103502 -1.276879 25 1 0 -2.193216 -0.884350 2.720918 26 1 0 -2.869686 -0.344371 -2.301041 27 1 0 -0.780038 3.917796 0.383826 28 1 0 3.078939 1.564663 1.322536 29 1 0 3.993989 0.172475 -1.663397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7098537 0.3362600 0.2835069 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1491.6245394896 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84211672 A.U. after 11 cycles Convg = 0.4854D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003060977 RMS 0.000458962 Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00464 0.00547 0.01002 0.01160 Eigenvalues --- 0.01272 0.01324 0.01348 0.02318 0.02585 Eigenvalues --- 0.03339 0.03826 0.04467 0.04663 0.04858 Eigenvalues --- 0.05026 0.05368 0.05421 0.05520 0.05637 Eigenvalues --- 0.05915 0.06033 0.06231 0.06605 0.06821 Eigenvalues --- 0.07147 0.07333 0.07575 0.09827 0.10844 Eigenvalues --- 0.11047 0.12054 0.13287 0.14154 0.14509 Eigenvalues --- 0.15119 0.15567 0.15793 0.16017 0.16031 Eigenvalues --- 0.16220 0.16486 0.16855 0.17366 0.17665 Eigenvalues --- 0.19202 0.20464 0.21962 0.22214 0.22822 Eigenvalues --- 0.24699 0.24816 0.26487 0.26579 0.27478 Eigenvalues --- 0.27823 0.29637 0.34197 0.34371 0.34432 Eigenvalues --- 0.34478 0.34525 0.34763 0.35185 0.37410 Eigenvalues --- 0.38837 0.41266 0.41682 0.41982 0.42835 Eigenvalues --- 0.51044 0.51372 0.51444 0.51510 0.52201 Eigenvalues --- 0.61103 0.76887 0.77404 0.87190 0.98690 Eigenvalues --- 1.029371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.419 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.90846 0.16379 -0.01056 -0.19598 0.08160 DIIS coeff's: 0.05269 Cosine: 0.812 > 0.620 Length: 0.966 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01420932 RMS(Int)= 0.00010785 Iteration 2 RMS(Cart)= 0.00014744 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90468 -0.00032 -0.00017 -0.00110 -0.00130 2.90338 R2 2.67054 0.00026 0.00079 -0.00065 0.00013 2.67067 R3 2.67337 -0.00009 -0.00082 0.00014 -0.00068 2.67269 R4 2.06984 -0.00030 0.00001 -0.00035 -0.00033 2.06951 R5 2.92737 -0.00017 -0.00046 -0.00039 -0.00086 2.92650 R6 2.65538 0.00069 0.00021 0.00127 0.00148 2.65686 R7 2.07489 0.00007 0.00079 -0.00005 0.00074 2.07564 R8 2.90461 0.00028 -0.00045 -0.00032 -0.00077 2.90384 R9 2.69732 0.00003 -0.00028 -0.00018 -0.00046 2.69686 R10 2.07492 0.00011 0.00019 0.00024 0.00043 2.07535 R11 2.90910 0.00053 0.00136 0.00061 0.00200 2.91110 R12 2.71509 -0.00108 -0.00091 -0.00165 -0.00256 2.71253 R13 2.07618 0.00008 0.00019 0.00022 0.00041 2.07659 R14 2.89621 0.00028 0.00062 0.00000 0.00063 2.89684 R15 2.70555 -0.00024 0.00025 -0.00285 -0.00260 2.70295 R16 2.07671 -0.00017 0.00005 -0.00031 -0.00026 2.07645 R17 2.68590 0.00004 -0.00018 0.00010 -0.00008 2.68582 R18 2.08323 -0.00022 0.00012 -0.00037 -0.00025 2.08298 R19 2.07084 -0.00038 0.00031 -0.00053 -0.00022 2.07062 R20 3.01179 0.00306 0.00123 0.00300 0.00424 3.01603 R21 1.84531 -0.00096 -0.00076 -0.00154 -0.00230 1.84301 R22 1.83216 0.00017 0.00006 0.00006 0.00012 1.83227 R23 1.83349 0.00005 -0.00021 -0.00005 -0.00026 1.83324 R24 1.82975 0.00006 -0.00003 -0.00003 -0.00005 1.82969 R25 2.79579 -0.00130 -0.00002 -0.00021 -0.00023 2.79556 R26 3.06800 0.00054 0.00110 -0.00418 -0.00308 3.06492 R27 3.04767 0.00113 0.00098 -0.00247 -0.00149 3.04618 R28 1.83689 -0.00081 0.00096 -0.00042 0.00054 1.83743 R29 1.83641 -0.00052 0.00085 -0.00011 0.00074 1.83716 A1 1.89365 0.00015 0.00007 -0.00009 -0.00003 1.89362 A2 1.94798 -0.00002 -0.00138 -0.00001 -0.00139 1.94659 A3 1.92097 -0.00012 0.00057 0.00067 0.00123 1.92220 A4 1.86250 -0.00028 -0.00059 -0.00067 -0.00127 1.86122 A5 1.90844 0.00012 0.00051 0.00017 0.00069 1.90913 A6 1.92878 0.00015 0.00081 -0.00010 0.00072 1.92950 A7 1.88918 0.00007 -0.00170 0.00148 -0.00025 1.88893 A8 1.98331 -0.00019 -0.00491 -0.00162 -0.00656 1.97675 A9 1.88264 -0.00011 0.00162 -0.00099 0.00063 1.88327 A10 1.94138 -0.00001 0.00108 0.00190 0.00305 1.94443 A11 1.90847 0.00016 -0.00105 -0.00070 -0.00169 1.90679 A12 1.85696 0.00008 0.00508 -0.00021 0.00487 1.86184 A13 1.92975 -0.00010 -0.00134 0.00141 0.00007 1.92981 A14 1.95943 -0.00009 0.00037 -0.00136 -0.00094 1.95850 A15 1.88746 -0.00003 0.00020 -0.00017 0.00001 1.88747 A16 1.84850 0.00036 0.00180 0.00220 0.00399 1.85249 A17 1.89090 0.00002 -0.00059 -0.00134 -0.00192 1.88898 A18 1.94697 -0.00016 -0.00051 -0.00070 -0.00123 1.94574 A19 1.96031 0.00010 -0.00037 0.00002 -0.00030 1.96001 A20 1.84210 -0.00022 -0.00202 -0.00401 -0.00605 1.83605 A21 1.89958 -0.00018 -0.00007 -0.00019 -0.00026 1.89932 A22 1.92997 -0.00004 0.00333 0.00047 0.00379 1.93376 A23 1.91219 0.00010 -0.00149 0.00041 -0.00112 1.91107 A24 1.91838 0.00024 0.00061 0.00328 0.00390 1.92228 A25 1.99974 0.00113 -0.00225 0.00184 -0.00041 1.99934 A26 1.93011 -0.00050 0.00318 -0.00048 0.00274 1.93285 A27 1.88692 -0.00018 0.00032 -0.00040 -0.00012 1.88679 A28 1.98580 -0.00038 -0.00146 -0.00190 -0.00338 1.98242 A29 1.83455 -0.00033 0.00056 0.00071 0.00128 1.83583 A30 1.81119 0.00019 -0.00019 0.00021 -0.00001 1.81118 A31 1.86177 0.00002 0.00081 0.00016 0.00097 1.86274 A32 1.89637 -0.00001 -0.00076 0.00108 0.00032 1.89669 A33 1.94055 -0.00018 0.00024 -0.00299 -0.00275 1.93780 A34 1.94342 -0.00002 -0.00026 0.00021 -0.00005 1.94337 A35 1.95344 0.00016 0.00015 0.00122 0.00136 1.95481 A36 1.86850 0.00002 -0.00021 0.00029 0.00008 1.86858 A37 2.21108 -0.00218 -0.00159 -0.00456 -0.00614 2.20494 A38 1.85276 0.00086 0.00298 0.00556 0.00854 1.86130 A39 1.88296 0.00005 0.00008 0.00013 0.00020 1.88317 A40 1.89099 -0.00059 0.00146 -0.00136 0.00010 1.89109 A41 1.99987 0.00028 0.00130 -0.00025 0.00107 2.00094 A42 1.88533 0.00001 -0.00034 0.00077 0.00042 1.88575 A43 2.04522 -0.00064 -0.00101 -0.00359 -0.00460 2.04062 A44 1.78980 0.00030 -0.00116 0.00127 0.00011 1.78992 A45 1.77793 0.00026 -0.00025 0.00194 0.00168 1.77961 A46 1.98218 0.00030 0.00102 0.00247 0.00354 1.98572 A47 1.98597 0.00001 0.00131 0.00038 0.00171 1.98768 A48 1.85794 -0.00021 -0.00027 -0.00252 -0.00278 1.85515 A49 1.89866 -0.00015 0.00087 0.00157 0.00244 1.90110 A50 1.91065 -0.00035 0.00007 0.00055 0.00062 1.91128 D1 -3.05668 0.00028 -0.00587 0.00412 -0.00173 -3.05840 D2 -0.89091 0.00020 -0.00905 0.00656 -0.00251 -0.89342 D3 1.16330 0.00011 -0.00461 0.00469 0.00006 1.16336 D4 -1.00933 0.00003 -0.00738 0.00324 -0.00411 -1.01344 D5 1.15643 -0.00006 -0.01056 0.00568 -0.00489 1.15154 D6 -3.07254 -0.00014 -0.00612 0.00380 -0.00232 -3.07486 D7 1.13894 0.00012 -0.00687 0.00357 -0.00328 1.13567 D8 -2.97848 0.00003 -0.01005 0.00602 -0.00406 -2.98254 D9 -0.92427 -0.00005 -0.00561 0.00414 -0.00149 -0.92575 D10 -2.78358 -0.00017 -0.00615 -0.00245 -0.00859 -2.79217 D11 1.39832 -0.00008 -0.00419 -0.00202 -0.00621 1.39211 D12 -0.68819 -0.00016 -0.00511 -0.00159 -0.00671 -0.69490 D13 1.07855 0.00035 -0.00179 0.00165 -0.00017 1.07838 D14 -3.13857 0.00035 -0.00289 0.00113 -0.00175 -3.14033 D15 -1.06528 0.00041 -0.00213 0.00087 -0.00129 -1.06657 D16 0.91858 -0.00008 0.00850 -0.00507 0.00345 0.92203 D17 -1.14155 -0.00042 0.00688 -0.00790 -0.00101 -1.14256 D18 2.98618 -0.00013 0.00714 -0.00598 0.00117 2.98735 D19 -1.27209 0.00011 0.01526 -0.00536 0.00990 -1.26220 D20 2.95096 -0.00023 0.01364 -0.00819 0.00544 2.95640 D21 0.79551 0.00006 0.01390 -0.00628 0.00761 0.80312 D22 2.96525 -0.00008 0.00896 -0.00581 0.00313 2.96838 D23 0.90511 -0.00042 0.00733 -0.00863 -0.00133 0.90379 D24 -1.25033 -0.00013 0.00759 -0.00672 0.00085 -1.24949 D25 -1.23622 -0.00066 -0.01137 -0.00783 -0.01919 -1.25541 D26 0.90099 -0.00071 -0.01650 -0.00562 -0.02203 0.87896 D27 2.97794 -0.00047 -0.01375 -0.00554 -0.01939 2.95855 D28 -0.88326 -0.00003 -0.00077 0.00389 0.00310 -0.88016 D29 1.22106 -0.00016 0.00179 0.00190 0.00368 1.22474 D30 -3.00377 -0.00009 0.00141 0.00349 0.00489 -2.99889 D31 1.24355 0.00003 0.00011 0.00440 0.00448 1.24803 D32 -2.93532 -0.00010 0.00267 0.00241 0.00506 -2.93025 D33 -0.87696 -0.00004 0.00229 0.00400 0.00626 -0.87070 D34 -2.94877 0.00005 0.00014 0.00408 0.00421 -2.94456 D35 -0.84445 -0.00008 0.00269 0.00209 0.00479 -0.83966 D36 1.21391 -0.00001 0.00231 0.00369 0.00599 1.21990 D37 -1.12973 0.00010 0.00114 -0.00298 -0.00185 -1.13158 D38 3.04579 0.00003 0.00136 -0.00535 -0.00397 3.04181 D39 0.99203 -0.00013 0.00130 -0.00469 -0.00339 0.98864 D40 -1.38809 0.00003 -0.00608 0.00211 -0.00399 -1.39208 D41 0.88424 0.00003 -0.00716 0.00061 -0.00660 0.87765 D42 2.85616 -0.00010 -0.00564 0.00039 -0.00526 2.85090 D43 2.84229 0.00027 -0.00552 0.00682 0.00130 2.84360 D44 -1.16856 0.00027 -0.00660 0.00533 -0.00131 -1.16986 D45 0.80336 0.00014 -0.00508 0.00511 0.00003 0.80339 D46 0.72518 -0.00007 -0.00746 0.00217 -0.00528 0.71990 D47 2.99752 -0.00007 -0.00854 0.00067 -0.00789 2.98963 D48 -1.31375 -0.00020 -0.00702 0.00045 -0.00656 -1.32031 D49 -2.83387 -0.00046 0.00046 -0.02915 -0.02870 -2.86258 D50 -0.70982 -0.00050 0.00064 -0.03132 -0.03067 -0.74048 D51 1.40362 -0.00024 0.00134 -0.02836 -0.02701 1.37662 D52 -2.78186 -0.00009 -0.00203 -0.01864 -0.02065 -2.80251 D53 -0.68492 -0.00010 -0.00229 -0.01772 -0.01999 -0.70491 D54 1.36711 -0.00019 -0.00287 -0.01845 -0.02130 1.34581 D55 1.25663 -0.00005 -0.00316 -0.01788 -0.02105 1.23559 D56 -2.92961 -0.00007 -0.00342 -0.01696 -0.02039 -2.95000 D57 -0.87758 -0.00016 -0.00400 -0.01769 -0.02170 -0.89928 D58 -0.71314 0.00010 -0.00254 -0.01763 -0.02017 -0.73331 D59 1.38381 0.00008 -0.00280 -0.01671 -0.01951 1.36429 D60 -2.84735 -0.00001 -0.00338 -0.01745 -0.02083 -2.86818 D61 -0.98963 -0.00019 0.00839 -0.00355 0.00480 -0.98483 D62 1.29006 0.00060 0.00685 -0.00307 0.00375 1.29381 D63 -3.00936 0.00014 0.00673 -0.00298 0.00370 -3.00565 D64 -2.91293 0.00018 -0.00294 0.01943 0.01649 -2.89644 D65 1.30388 0.00019 -0.00237 0.01792 0.01555 1.31943 D66 -0.78685 0.00007 -0.00202 0.01657 0.01456 -0.77229 D67 2.29386 0.00031 0.00713 0.00405 0.01116 2.30503 D68 0.11067 0.00009 0.00725 0.00214 0.00941 0.12009 D69 -1.81050 0.00014 0.00799 0.00384 0.01183 -1.79867 D70 2.61507 -0.00083 0.01018 -0.02284 -0.01266 2.60241 D71 0.39110 -0.00044 0.01164 -0.02078 -0.00916 0.38194 D72 -1.80788 -0.00050 0.00936 -0.02106 -0.01168 -1.81956 D73 -2.49696 0.00085 -0.01333 0.02384 0.01052 -2.48644 D74 -0.27920 0.00025 -0.01398 0.02098 0.00701 -0.27219 D75 1.91750 0.00049 -0.01187 0.02252 0.01064 1.92813 Item Value Threshold Converged? Maximum Force 0.003061 0.002500 NO RMS Force 0.000459 0.001667 YES Maximum Displacement 0.068030 0.010000 NO RMS Displacement 0.014201 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536402 0.000000 3 C 2.499458 1.548640 0.000000 4 C 2.874499 2.536103 1.536647 0.000000 5 C 2.394440 2.933389 2.555567 1.540489 0.000000 6 C 3.094104 3.843633 3.298716 2.585655 1.532942 7 O 1.413260 2.394896 3.739768 4.153700 3.588716 8 O 2.458301 1.405949 2.442218 3.067276 3.601526 9 O 2.978644 2.471038 1.427114 2.370054 3.001849 10 O 3.514123 2.948851 2.361812 1.435411 2.450244 11 O 1.414327 2.440465 2.880676 2.445379 1.430338 12 O 3.826233 4.896743 4.602700 3.752423 2.371508 13 P 2.686514 3.923986 5.163489 5.458809 4.563889 14 O 3.831138 4.796399 6.158141 6.694447 5.942597 15 O 2.825752 4.274642 5.138603 5.313215 4.201182 16 O 3.500465 4.753741 5.916492 5.844430 4.785489 17 H 1.095136 2.172142 2.774007 3.266949 2.681539 18 H 2.145813 1.098380 2.174023 3.477069 3.895267 19 H 3.442547 2.159548 1.098229 2.150183 3.480011 20 H 3.832225 3.478552 2.158350 1.098886 2.170394 21 H 3.273552 3.834666 3.468964 2.152340 1.098812 22 H 3.975668 4.424205 3.506087 2.684286 2.155651 23 H 2.801152 3.580086 3.175158 2.992589 2.180813 24 H 2.701975 1.927012 2.509579 2.619635 3.176469 25 H 3.368844 2.668431 1.956338 3.220662 3.887793 26 H 3.951832 3.694356 3.204280 1.969355 2.489614 27 H 4.386445 5.498983 5.191142 4.500138 3.209514 28 H 3.722496 5.105048 5.974888 6.224528 5.117047 29 H 4.399595 5.605062 6.834166 6.809209 5.755155 6 7 8 9 10 6 C 0.000000 7 O 4.310717 0.000000 8 O 4.837453 2.783174 0.000000 9 O 3.034715 4.288352 3.691278 0.000000 10 O 3.813479 4.496347 2.773936 3.584127 0.000000 11 O 2.479979 2.267681 2.971765 3.505610 2.953949 12 O 1.421274 4.746394 5.765487 4.421253 4.746614 13 P 4.948933 1.596012 4.366694 5.463088 5.904052 14 O 6.273767 2.621745 5.169628 6.384618 7.116278 15 O 4.075630 2.510601 5.106582 5.064429 6.093572 16 O 5.355697 2.492462 4.872234 6.432048 6.035832 17 H 2.796665 2.055248 3.382635 2.687047 4.230075 18 H 4.565446 2.678082 2.017270 2.670167 3.956490 19 H 4.292800 4.531479 2.585239 2.095401 2.483774 20 H 2.705260 5.173682 4.072653 2.521570 2.086649 21 H 2.107071 4.263587 4.222773 4.023059 2.581704 22 H 1.102266 5.282616 5.402465 3.084899 3.951292 23 H 1.095725 4.003914 4.787464 2.570103 4.325956 24 H 4.582008 3.177360 0.975278 3.880846 1.987902 25 H 3.909248 4.509250 3.882238 0.969598 4.284638 26 H 3.868023 4.852523 3.468982 4.311663 0.970107 27 H 1.951940 5.266229 6.492661 4.765817 5.607212 28 H 4.832712 3.308995 5.964210 5.769487 7.049807 29 H 6.280683 3.269261 5.658446 7.333269 6.961735 11 12 13 14 15 11 O 0.000000 12 O 2.952741 0.000000 13 P 3.241767 4.997681 0.000000 14 O 4.633719 6.374135 1.479346 0.000000 15 O 3.215685 3.962330 1.621885 2.598736 0.000000 16 O 3.436961 5.098876 1.611969 2.591925 2.587634 17 H 2.070543 3.556591 2.844484 3.877726 2.431157 18 H 3.360720 5.643950 4.066980 4.631322 4.455488 19 H 3.829992 5.613671 6.039927 6.936621 6.159092 20 H 3.380570 3.915033 6.410999 7.652858 6.079618 21 H 2.000402 2.409266 5.119726 6.563700 4.805036 22 H 3.396876 2.091782 6.019676 7.317927 5.136074 23 H 2.708882 2.094639 4.571513 5.751522 3.574330 24 H 2.719266 5.442228 4.709924 5.696594 5.361743 25 H 4.181090 5.255357 5.667730 6.390984 5.350959 26 H 3.060449 4.556129 6.123348 7.425214 6.275426 27 H 3.727477 0.968233 5.331656 6.609125 4.061168 28 H 4.184488 4.627953 2.144500 2.605187 0.972326 29 H 4.408570 5.946965 2.142484 2.590563 3.159279 16 17 18 19 20 16 O 0.000000 17 H 3.926778 0.000000 18 H 5.169138 2.434028 0.000000 19 H 6.774443 3.796722 2.560451 0.000000 20 H 6.816538 4.018349 4.293385 2.533423 0.000000 21 H 5.003133 3.668419 4.863464 4.252734 2.585381 22 H 6.440265 3.672624 5.124551 4.339433 2.340097 23 H 5.289333 2.151486 4.069678 4.218034 3.195789 24 H 4.947676 3.691192 2.813478 2.663727 3.629611 25 H 6.804417 3.008994 2.461264 2.320369 3.407363 26 H 6.017392 4.681770 4.757277 3.436109 2.456941 27 H 5.557448 3.897514 6.122519 6.219406 4.567293 28 H 3.106475 3.210839 5.148403 6.985946 6.948456 29 H 0.972181 4.774818 5.927799 7.668735 7.787404 21 22 23 24 25 21 H 0.000000 22 H 2.546704 0.000000 23 H 3.026664 1.767578 0.000000 24 H 3.593079 5.090715 4.754410 0.000000 25 H 4.934598 3.993109 3.282594 4.275433 0.000000 26 H 2.191325 4.005648 4.578491 2.573290 5.094655 27 H 3.360525 2.436415 2.254756 6.258036 5.525245 28 H 5.719007 5.854827 4.240692 6.282240 5.967489 29 H 5.945793 7.372281 6.177919 5.780961 7.653315 26 27 28 29 26 H 0.000000 27 H 5.475501 0.000000 28 H 7.242601 4.556729 0.000000 29 H 6.932203 6.340969 3.428802 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083921 -0.410951 0.289966 2 6 0 -0.869469 -1.593443 0.520813 3 6 0 -2.289288 -1.028845 0.773057 4 6 0 -2.696255 -0.067549 -0.354583 5 6 0 -1.618694 0.997867 -0.631814 6 6 0 -1.616771 2.173082 0.352451 7 8 0 1.357289 -0.921364 -0.049615 8 8 0 -0.866753 -2.522931 -0.534051 9 8 0 -2.363205 -0.275282 1.982741 10 8 0 -2.896700 -0.901250 -1.505742 11 8 0 -0.335235 0.388929 -0.798530 12 8 0 -0.919549 3.236798 -0.281906 13 15 0 2.746662 -0.142901 0.054770 14 8 0 3.866074 -0.855380 0.708801 15 8 0 2.323987 1.234388 0.799708 16 8 0 3.029479 0.243831 -1.484351 17 1 0 0.164889 0.191407 1.200972 18 1 0 -0.529431 -2.131566 1.415930 19 1 0 -2.995612 -1.869783 0.779273 20 1 0 -3.637641 0.426572 -0.076757 21 1 0 -1.825533 1.445259 -1.613876 22 1 0 -2.660519 2.451698 0.571434 23 1 0 -1.153656 1.888390 1.303813 24 1 0 -1.324602 -2.097277 -1.282623 25 1 0 -2.199569 -0.881253 2.721755 26 1 0 -2.904862 -0.336296 -2.294329 27 1 0 -0.710958 3.901705 0.390300 28 1 0 3.073041 1.545639 1.335859 29 1 0 3.980780 0.166146 -1.669085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7116433 0.3371240 0.2843414 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1492.6625264514 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84224072 A.U. after 11 cycles Convg = 0.4175D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002179359 RMS 0.000415543 Step number 16 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00234 0.00413 0.00507 0.00971 0.01095 Eigenvalues --- 0.01240 0.01324 0.01349 0.02203 0.02375 Eigenvalues --- 0.03258 0.03761 0.04448 0.04615 0.04856 Eigenvalues --- 0.05011 0.05380 0.05424 0.05535 0.05648 Eigenvalues --- 0.05922 0.06079 0.06245 0.06598 0.06824 Eigenvalues --- 0.07127 0.07341 0.07637 0.09848 0.10884 Eigenvalues --- 0.11107 0.12027 0.13611 0.14253 0.14583 Eigenvalues --- 0.15115 0.15559 0.15948 0.16016 0.16063 Eigenvalues --- 0.16284 0.16464 0.16726 0.17339 0.19166 Eigenvalues --- 0.20146 0.20468 0.22001 0.22565 0.23187 Eigenvalues --- 0.23565 0.25078 0.26051 0.26605 0.27475 Eigenvalues --- 0.27835 0.30565 0.34176 0.34370 0.34434 Eigenvalues --- 0.34497 0.34721 0.34765 0.35161 0.37435 Eigenvalues --- 0.38772 0.41270 0.41735 0.42008 0.44137 Eigenvalues --- 0.49945 0.51377 0.51454 0.51545 0.53206 Eigenvalues --- 0.60692 0.76978 0.79504 0.85907 0.98655 Eigenvalues --- 1.024911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.236 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72066 -0.52800 -0.41987 0.38938 -0.44192 DIIS coeff's: 0.32843 -0.04332 -0.11045 0.10508 Cosine: 0.527 > 0.500 Length: 1.639 GDIIS step was calculated using 9 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02117345 RMS(Int)= 0.00027576 Iteration 2 RMS(Cart)= 0.00034657 RMS(Int)= 0.00005966 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90338 0.00004 0.00029 -0.00140 -0.00118 2.90220 R2 2.67067 0.00036 0.00113 0.00049 0.00161 2.67229 R3 2.67269 0.00042 -0.00134 0.00086 -0.00048 2.67222 R4 2.06951 -0.00018 -0.00030 -0.00011 -0.00041 2.06910 R5 2.92650 0.00019 -0.00110 -0.00013 -0.00126 2.92524 R6 2.65686 -0.00043 -0.00065 0.00113 0.00048 2.65734 R7 2.07564 -0.00022 0.00112 -0.00038 0.00075 2.07638 R8 2.90384 0.00074 -0.00013 0.00057 0.00043 2.90427 R9 2.69686 0.00010 -0.00006 -0.00074 -0.00081 2.69605 R10 2.07535 0.00001 0.00054 0.00010 0.00064 2.07599 R11 2.91110 0.00013 0.00158 0.00099 0.00264 2.91374 R12 2.71253 -0.00041 -0.00350 -0.00055 -0.00404 2.70849 R13 2.07659 0.00001 0.00055 0.00016 0.00072 2.07731 R14 2.89684 0.00010 0.00242 -0.00192 0.00050 2.89734 R15 2.70295 0.00032 -0.00276 0.00017 -0.00255 2.70039 R16 2.07645 -0.00003 -0.00043 0.00044 0.00001 2.07647 R17 2.68582 -0.00022 -0.00053 -0.00025 -0.00079 2.68503 R18 2.08298 -0.00005 0.00004 -0.00006 -0.00002 2.08296 R19 2.07062 -0.00029 0.00007 -0.00027 -0.00020 2.07042 R20 3.01603 0.00218 0.00569 0.00345 0.00914 3.02516 R21 1.84301 -0.00018 -0.00326 0.00071 -0.00255 1.84046 R22 1.83227 0.00008 0.00027 -0.00026 0.00001 1.83229 R23 1.83324 0.00027 -0.00024 0.00021 -0.00003 1.83321 R24 1.82969 0.00000 -0.00021 0.00001 -0.00020 1.82949 R25 2.79556 -0.00121 0.00007 -0.00091 -0.00084 2.79472 R26 3.06492 0.00143 -0.00212 0.00013 -0.00200 3.06292 R27 3.04618 0.00159 -0.00069 0.00105 0.00036 3.04654 R28 1.83743 -0.00113 0.00212 -0.00184 0.00028 1.83771 R29 1.83716 -0.00092 0.00209 -0.00139 0.00070 1.83786 A1 1.89362 0.00001 -0.00017 -0.00010 -0.00030 1.89332 A2 1.94659 0.00001 -0.00103 -0.00174 -0.00269 1.94390 A3 1.92220 -0.00009 0.00180 -0.00137 0.00041 1.92261 A4 1.86122 -0.00001 -0.00108 0.00116 0.00003 1.86125 A5 1.90913 0.00005 -0.00000 0.00143 0.00145 1.91058 A6 1.92950 0.00003 0.00041 0.00075 0.00114 1.93064 A7 1.88893 -0.00011 0.00043 -0.00151 -0.00106 1.88787 A8 1.97675 0.00046 -0.00759 0.00103 -0.00665 1.97010 A9 1.88327 -0.00005 0.00197 -0.00081 0.00107 1.88434 A10 1.94443 -0.00027 0.00320 -0.00085 0.00256 1.94699 A11 1.90679 0.00037 -0.00250 0.00169 -0.00069 1.90610 A12 1.86184 -0.00038 0.00438 0.00054 0.00491 1.86675 A13 1.92981 0.00019 0.00109 -0.00105 0.00010 1.92991 A14 1.95850 0.00006 -0.00198 -0.00019 -0.00210 1.95639 A15 1.88747 -0.00022 0.00035 0.00008 0.00038 1.88785 A16 1.85249 -0.00014 0.00571 -0.00085 0.00486 1.85735 A17 1.88898 0.00015 -0.00384 0.00120 -0.00269 1.88629 A18 1.94574 -0.00002 -0.00139 0.00083 -0.00057 1.94517 A19 1.96001 -0.00002 -0.00097 0.00193 0.00117 1.96118 A20 1.83605 0.00064 -0.00533 0.00116 -0.00420 1.83185 A21 1.89932 -0.00022 -0.00071 -0.00026 -0.00100 1.89832 A22 1.93376 -0.00055 0.00295 0.00010 0.00299 1.93675 A23 1.91107 0.00021 -0.00174 0.00008 -0.00174 1.90934 A24 1.92228 -0.00004 0.00586 -0.00310 0.00277 1.92506 A25 1.99934 0.00076 -0.00281 0.00098 -0.00186 1.99747 A26 1.93285 -0.00039 0.00483 -0.00166 0.00342 1.93627 A27 1.88679 -0.00019 -0.00085 0.00037 -0.00055 1.88624 A28 1.98242 -0.00020 -0.00240 -0.00127 -0.00380 1.97861 A29 1.83583 -0.00026 0.00319 -0.00088 0.00232 1.83815 A30 1.81118 0.00022 -0.00200 0.00284 0.00083 1.81201 A31 1.86274 -0.00012 0.00156 0.00002 0.00157 1.86431 A32 1.89669 -0.00009 0.00063 -0.00292 -0.00228 1.89441 A33 1.93780 0.00010 -0.00271 0.00072 -0.00199 1.93582 A34 1.94337 0.00003 -0.00131 0.00087 -0.00044 1.94293 A35 1.95481 0.00010 0.00209 0.00095 0.00302 1.95783 A36 1.86858 -0.00003 -0.00035 0.00024 -0.00010 1.86848 A37 2.20494 -0.00125 -0.00615 -0.00406 -0.01021 2.19472 A38 1.86130 -0.00110 0.00468 -0.00203 0.00265 1.86395 A39 1.88317 -0.00002 0.00157 -0.00246 -0.00089 1.88228 A40 1.89109 -0.00039 0.00005 0.00061 0.00066 1.89175 A41 2.00094 0.00019 0.00227 0.00129 0.00377 2.00470 A42 1.88575 -0.00009 -0.00072 0.00069 -0.00004 1.88572 A43 2.04062 -0.00033 -0.00610 -0.00173 -0.00783 2.03279 A44 1.78992 0.00057 -0.00133 0.00435 0.00304 1.79295 A45 1.77961 0.00012 0.00052 0.00342 0.00392 1.78354 A46 1.98572 -0.00017 0.00487 -0.00150 0.00348 1.98921 A47 1.98768 -0.00015 0.00339 -0.00152 0.00190 1.98958 A48 1.85515 0.00005 -0.00217 -0.00223 -0.00438 1.85077 A49 1.90110 -0.00038 0.00421 -0.00263 0.00158 1.90269 A50 1.91128 -0.00037 0.00118 -0.00156 -0.00038 1.91090 D1 -3.05840 0.00023 0.00009 -0.00576 -0.00561 -3.06401 D2 -0.89342 0.00011 -0.00033 -0.00726 -0.00765 -0.90107 D3 1.16336 -0.00013 0.00173 -0.00650 -0.00480 1.15856 D4 -1.01344 0.00023 -0.00195 -0.00541 -0.00731 -1.02075 D5 1.15154 0.00011 -0.00237 -0.00691 -0.00935 1.14219 D6 -3.07486 -0.00012 -0.00031 -0.00616 -0.00650 -3.08136 D7 1.13567 0.00021 -0.00087 -0.00664 -0.00743 1.12823 D8 -2.98254 0.00009 -0.00128 -0.00813 -0.00947 -2.99201 D9 -0.92575 -0.00014 0.00078 -0.00738 -0.00662 -0.93238 D10 -2.79217 -0.00011 -0.01299 -0.00576 -0.01870 -2.81087 D11 1.39211 -0.00012 -0.01103 -0.00429 -0.01536 1.37675 D12 -0.69490 -0.00018 -0.01090 -0.00662 -0.01753 -0.71243 D13 1.07838 0.00031 -0.00416 0.00362 -0.00056 1.07782 D14 -3.14033 0.00033 -0.00566 0.00325 -0.00239 3.14047 D15 -1.06657 0.00040 -0.00603 0.00607 -0.00000 -1.06657 D16 0.92203 -0.00022 0.00247 0.00365 0.00620 0.92823 D17 -1.14256 -0.00021 -0.00421 0.00554 0.00139 -1.14117 D18 2.98735 -0.00007 -0.00138 0.00455 0.00323 2.99058 D19 -1.26220 -0.00054 0.00969 0.00399 0.01366 -1.24853 D20 2.95640 -0.00053 0.00300 0.00588 0.00885 2.96524 D21 0.80312 -0.00038 0.00583 0.00489 0.01069 0.81381 D22 2.96838 -0.00014 0.00375 0.00277 0.00650 2.97488 D23 0.90379 -0.00012 -0.00293 0.00466 0.00169 0.90548 D24 -1.24949 0.00002 -0.00011 0.00367 0.00353 -1.24596 D25 -1.25541 -0.00048 -0.04693 0.00017 -0.04669 -1.30210 D26 0.87896 -0.00049 -0.04953 -0.00169 -0.05103 0.82793 D27 2.95855 -0.00043 -0.04733 0.00022 -0.04737 2.91118 D28 -0.88016 -0.00007 0.00518 0.00018 0.00534 -0.87482 D29 1.22474 -0.00035 0.00480 0.00212 0.00695 1.23169 D30 -2.99889 -0.00017 0.00848 -0.00099 0.00747 -2.99142 D31 1.24803 0.00002 0.00709 -0.00117 0.00588 1.25390 D32 -2.93025 -0.00026 0.00671 0.00077 0.00748 -2.92277 D33 -0.87070 -0.00008 0.01039 -0.00235 0.00800 -0.86270 D34 -2.94456 -0.00000 0.00651 -0.00003 0.00644 -2.93812 D35 -0.83966 -0.00028 0.00613 0.00191 0.00805 -0.83161 D36 1.21990 -0.00010 0.00981 -0.00121 0.00857 1.22847 D37 -1.13158 0.00016 -0.00037 -0.00105 -0.00138 -1.13296 D38 3.04181 -0.00001 -0.00429 0.00090 -0.00343 3.03839 D39 0.98864 -0.00010 -0.00230 -0.00048 -0.00279 0.98585 D40 -1.39208 0.00008 -0.00842 -0.00159 -0.01007 -1.40215 D41 0.87765 0.00011 -0.00991 -0.00404 -0.01393 0.86371 D42 2.85090 0.00007 -0.01013 -0.00132 -0.01148 2.83941 D43 2.84360 -0.00035 -0.00313 -0.00435 -0.00751 2.83609 D44 -1.16986 -0.00031 -0.00461 -0.00680 -0.01137 -1.18123 D45 0.80339 -0.00035 -0.00484 -0.00409 -0.00892 0.79447 D46 0.71990 -0.00007 -0.01114 -0.00059 -0.01177 0.70813 D47 2.98963 -0.00004 -0.01262 -0.00304 -0.01564 2.97399 D48 -1.32031 -0.00008 -0.01285 -0.00033 -0.01319 -1.33349 D49 -2.86258 -0.00032 -0.03789 -0.01341 -0.05138 -2.91396 D50 -0.74048 -0.00026 -0.04067 -0.01032 -0.05091 -0.79139 D51 1.37662 -0.00040 -0.03702 -0.01221 -0.04924 1.32737 D52 -2.80251 0.00002 -0.02242 -0.00030 -0.02272 -2.82522 D53 -0.70491 -0.00006 -0.02274 -0.00085 -0.02359 -0.72849 D54 1.34581 -0.00009 -0.02432 -0.00192 -0.02624 1.31956 D55 1.23559 0.00006 -0.02474 0.00237 -0.02236 1.21322 D56 -2.95000 -0.00001 -0.02506 0.00182 -0.02323 -2.97324 D57 -0.89928 -0.00004 -0.02663 0.00075 -0.02589 -0.92518 D58 -0.73331 0.00004 -0.02300 0.00011 -0.02289 -0.75619 D59 1.36429 -0.00004 -0.02332 -0.00044 -0.02376 1.34053 D60 -2.86818 -0.00007 -0.02490 -0.00150 -0.02642 -2.89459 D61 -0.98483 -0.00036 0.00839 0.00233 0.01055 -0.97428 D62 1.29381 0.00018 0.00665 0.00109 0.00770 1.30151 D63 -3.00565 -0.00009 0.00814 0.00113 0.00918 -2.99647 D64 -2.89644 0.00005 0.01371 0.01582 0.02954 -2.86690 D65 1.31943 0.00021 0.01272 0.01886 0.03158 1.35101 D66 -0.77229 0.00015 0.01265 0.01731 0.02995 -0.74234 D67 2.30503 0.00033 0.02288 -0.00018 0.02261 2.32763 D68 0.12009 0.00031 0.02119 -0.00055 0.02072 0.14080 D69 -1.79867 0.00004 0.02379 -0.00057 0.02323 -1.77545 D70 2.60241 -0.00071 0.00139 -0.02588 -0.02445 2.57796 D71 0.38194 -0.00061 0.00701 -0.02592 -0.01897 0.36298 D72 -1.81956 -0.00035 0.00076 -0.02125 -0.02046 -1.84002 D73 -2.48644 0.00089 -0.00752 0.02823 0.02072 -2.46573 D74 -0.27219 0.00048 -0.01272 0.02760 0.01489 -0.25730 D75 1.92813 0.00020 -0.00556 0.02293 0.01734 1.94547 Item Value Threshold Converged? Maximum Force 0.002179 0.002500 YES RMS Force 0.000416 0.001667 YES Maximum Displacement 0.094424 0.010000 NO RMS Displacement 0.021131 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535777 0.000000 3 C 2.497452 1.547970 0.000000 4 C 2.876175 2.535824 1.536873 0.000000 5 C 2.395974 2.932588 2.557914 1.541885 0.000000 6 C 3.097006 3.849062 3.305542 2.585503 1.533208 7 O 1.414113 2.394794 3.738953 4.157333 3.589673 8 O 2.452599 1.406204 2.443982 3.061591 3.586846 9 O 2.973363 2.468382 1.426688 2.374213 3.012460 10 O 3.522052 2.947735 2.356541 1.433271 2.452200 11 O 1.414076 2.437501 2.879728 2.448333 1.428987 12 O 3.811442 4.888294 4.604028 3.757326 2.372780 13 P 2.684687 3.928509 5.161824 5.454571 4.551822 14 O 3.831567 4.806251 6.163625 6.695230 5.934737 15 O 2.824015 4.274982 5.131321 5.306099 4.193032 16 O 3.491981 4.750945 5.904647 5.826387 4.753897 17 H 1.094920 2.171725 2.768464 3.264917 2.685021 18 H 2.146358 1.098775 2.173217 3.477365 3.898305 19 H 3.441527 2.159494 1.098567 2.148624 3.480563 20 H 3.829720 3.477550 2.158084 1.099264 2.170624 21 H 3.274080 3.829455 3.469159 2.153154 1.098820 22 H 3.987163 4.443014 3.529489 2.689390 2.154181 23 H 2.810204 3.584099 3.167278 2.978148 2.179537 24 H 2.718624 1.928076 2.493446 2.602200 3.167550 25 H 3.363984 2.665412 1.955366 3.223324 3.898044 26 H 3.993742 3.716495 3.205865 1.967894 2.511216 27 H 4.356338 5.479391 5.185508 4.501855 3.207208 28 H 3.716394 5.100118 5.961954 6.214372 5.108852 29 H 4.390741 5.600451 6.822133 6.790409 5.724375 6 7 8 9 10 6 C 0.000000 7 O 4.312095 0.000000 8 O 4.830080 2.779281 0.000000 9 O 3.053460 4.282154 3.691662 0.000000 10 O 3.812429 4.509134 2.767652 3.581362 0.000000 11 O 2.476005 2.268191 2.956954 3.505651 2.966032 12 O 1.420857 4.725460 5.743402 4.432590 4.753721 13 P 4.933680 1.600847 4.367807 5.455581 5.911576 14 O 6.266441 2.619236 5.176378 6.385376 7.125489 15 O 4.061559 2.516583 5.103257 5.051072 6.097997 16 O 5.316384 2.500318 4.865687 6.414622 6.034479 17 H 2.803273 2.056850 3.379226 2.677115 4.232882 18 H 4.577898 2.676522 2.021380 2.667238 3.952550 19 H 4.298645 4.531941 2.592126 2.094893 2.472168 20 H 2.698846 5.173818 4.070860 2.522818 2.087045 21 H 2.109094 4.262870 4.198926 4.034695 2.581181 22 H 1.102257 5.291050 5.405962 3.129873 3.947337 23 H 1.095619 4.017013 4.783330 2.565799 4.315479 24 H 4.576444 3.208136 0.973931 3.867427 1.968193 25 H 3.931200 4.501957 3.883963 0.969605 4.278394 26 H 3.876491 4.906265 3.484386 4.313685 0.970091 27 H 1.951471 5.226675 6.461694 4.769963 5.611304 28 H 4.818412 3.310100 5.958267 5.748244 7.051984 29 H 6.245344 3.271287 5.647024 7.318039 6.956540 11 12 13 14 15 11 O 0.000000 12 O 2.937174 0.000000 13 P 3.229733 4.950870 0.000000 14 O 4.622876 6.331527 1.478903 0.000000 15 O 3.209259 3.920278 1.620827 2.600406 0.000000 16 O 3.411767 5.027081 1.612159 2.593317 2.582689 17 H 2.070959 3.544877 2.844472 3.883141 2.429484 18 H 3.359561 5.639814 4.077744 4.649482 4.461371 19 H 3.829216 5.616350 6.042022 6.946586 6.154047 20 H 3.380870 3.922021 6.400901 7.648947 6.063658 21 H 1.999896 2.422644 5.104813 6.550315 4.799648 22 H 3.394211 2.091107 6.009906 7.319429 5.125607 23 H 2.712558 2.096270 4.577130 5.766319 3.579945 24 H 2.730306 5.434352 4.741976 5.730604 5.384694 25 H 4.180816 5.267491 5.664239 6.396883 5.341888 26 H 3.110866 4.582852 6.171682 7.473356 6.318415 27 H 3.701472 0.968126 5.262252 6.543014 3.992151 28 H 4.178047 4.588470 2.144750 2.606309 0.972476 29 H 4.383282 5.878526 2.142653 2.590649 3.161985 16 17 18 19 20 16 O 0.000000 17 H 3.918578 0.000000 18 H 5.174136 2.437198 0.000000 19 H 6.767348 3.792123 2.558597 0.000000 20 H 6.792243 4.009466 4.292473 2.534414 0.000000 21 H 4.965836 3.673231 4.861907 4.249822 2.590355 22 H 6.399776 3.689534 5.153865 4.361743 2.338808 23 H 5.275672 2.165170 4.081748 4.208459 3.166665 24 H 4.976460 3.701814 2.813273 2.639519 3.611975 25 H 6.792374 3.001980 2.457315 2.318020 3.408050 26 H 6.059015 4.714577 4.775311 3.422097 2.439259 27 H 5.466688 3.868038 6.105976 6.216927 4.573977 28 H 3.111796 3.202801 5.147281 6.974930 6.928460 29 H 0.972552 4.769908 5.931916 7.660570 7.763221 21 22 23 24 25 21 H 0.000000 22 H 2.536927 0.000000 23 H 3.029588 1.767419 0.000000 24 H 3.576686 5.084058 4.750806 0.000000 25 H 4.944792 4.042333 3.287194 4.260752 0.000000 26 H 2.210165 3.990967 4.583124 2.584868 5.094278 27 H 3.373997 2.447519 2.248410 6.242825 5.529844 28 H 5.715868 5.843661 4.243802 6.303227 5.949313 29 H 5.907513 7.335062 6.170570 5.804718 7.643691 26 27 28 29 26 H 0.000000 27 H 5.499636 0.000000 28 H 7.284680 4.487766 0.000000 29 H 6.969875 6.253645 3.444856 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080884 -0.420358 0.294061 2 6 0 -0.884744 -1.594166 0.513939 3 6 0 -2.296906 -1.015416 0.772897 4 6 0 -2.697090 -0.044940 -0.349604 5 6 0 -1.605789 1.006898 -0.632637 6 6 0 -1.591376 2.185815 0.347503 7 8 0 1.350820 -0.942093 -0.044714 8 8 0 -0.888617 -2.506683 -0.555970 9 8 0 -2.357455 -0.272160 1.989180 10 8 0 -2.917836 -0.876248 -1.496104 11 8 0 -0.328193 0.387035 -0.792393 12 8 0 -0.856395 3.229800 -0.275981 13 15 0 2.741513 -0.155195 0.052633 14 8 0 3.864596 -0.877611 0.688206 15 8 0 2.324613 1.214021 0.813241 16 8 0 3.010086 0.252703 -1.483774 17 1 0 0.163624 0.176489 1.208270 18 1 0 -0.551084 -2.145324 1.403997 19 1 0 -3.013294 -1.848263 0.774951 20 1 0 -3.628386 0.463463 -0.062211 21 1 0 -1.807241 1.450625 -1.617485 22 1 0 -2.632173 2.490676 0.544408 23 1 0 -1.155839 1.890242 1.308402 24 1 0 -1.378788 -2.084619 -1.284075 25 1 0 -2.200460 -0.887705 2.721703 26 1 0 -2.970069 -0.308038 -2.280632 27 1 0 -0.620563 3.877741 0.403595 28 1 0 3.070732 1.511877 1.361235 29 1 0 3.958022 0.163661 -1.682129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7134430 0.3379449 0.2851715 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1493.4884000549 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84234727 A.U. after 11 cycles Convg = 0.5057D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001858970 RMS 0.000427189 Step number 17 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+00 RLast= 1.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00375 0.00529 0.00831 0.01047 Eigenvalues --- 0.01227 0.01324 0.01367 0.02002 0.02375 Eigenvalues --- 0.03200 0.03743 0.04483 0.04604 0.04858 Eigenvalues --- 0.05027 0.05362 0.05428 0.05536 0.05663 Eigenvalues --- 0.05940 0.06114 0.06249 0.06617 0.06840 Eigenvalues --- 0.07093 0.07348 0.07684 0.09806 0.10929 Eigenvalues --- 0.11098 0.11957 0.13576 0.14372 0.14587 Eigenvalues --- 0.15093 0.15566 0.16011 0.16023 0.16235 Eigenvalues --- 0.16308 0.16603 0.16762 0.17363 0.19172 Eigenvalues --- 0.20376 0.20734 0.21924 0.22370 0.22662 Eigenvalues --- 0.23756 0.25182 0.26436 0.26687 0.27468 Eigenvalues --- 0.27858 0.31178 0.34179 0.34375 0.34433 Eigenvalues --- 0.34495 0.34734 0.34918 0.35229 0.37569 Eigenvalues --- 0.38909 0.41308 0.41731 0.42422 0.44551 Eigenvalues --- 0.49390 0.51378 0.51531 0.51553 0.54545 Eigenvalues --- 0.60500 0.76976 0.80578 0.87648 0.98712 Eigenvalues --- 1.021851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.411 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.80494 -0.78987 0.16073 -0.48402 0.47274 DIIS coeff's: -0.16942 -0.05410 0.05602 0.00298 Cosine: 0.580 > 0.500 Length: 2.729 GDIIS step was calculated using 9 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01791899 RMS(Int)= 0.00063882 Iteration 2 RMS(Cart)= 0.00063529 RMS(Int)= 0.00010157 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00010156 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90220 0.00034 0.00075 0.00077 0.00145 2.90365 R2 2.67229 -0.00013 -0.00049 0.00048 -0.00001 2.67228 R3 2.67222 0.00053 0.00099 -0.00003 0.00096 2.67318 R4 2.06910 0.00002 -0.00058 0.00031 -0.00027 2.06883 R5 2.92524 0.00051 -0.00008 0.00139 0.00129 2.92653 R6 2.65734 -0.00051 -0.00064 0.00153 0.00090 2.65824 R7 2.07638 -0.00043 -0.00095 -0.00000 -0.00095 2.07544 R8 2.90427 0.00063 0.00091 -0.00023 0.00068 2.90495 R9 2.69605 0.00021 0.00047 -0.00022 0.00025 2.69630 R10 2.07599 -0.00011 -0.00008 -0.00026 -0.00034 2.07565 R11 2.91374 -0.00017 -0.00009 0.00046 0.00043 2.91417 R12 2.70849 0.00075 -0.00108 0.00100 -0.00008 2.70841 R13 2.07731 -0.00013 0.00017 -0.00012 0.00005 2.07736 R14 2.89734 0.00002 0.00019 0.00009 0.00028 2.89763 R15 2.70039 0.00068 -0.00141 0.00110 -0.00029 2.70011 R16 2.07647 -0.00005 0.00003 -0.00017 -0.00014 2.07633 R17 2.68503 -0.00032 -0.00074 -0.00032 -0.00106 2.68397 R18 2.08296 0.00013 -0.00010 0.00057 0.00047 2.08343 R19 2.07042 -0.00018 -0.00068 0.00013 -0.00055 2.06987 R20 3.02516 -0.00023 0.00455 0.00209 0.00664 3.03181 R21 1.84046 0.00112 -0.00152 0.00288 0.00136 1.84183 R22 1.83229 0.00006 0.00003 -0.00004 -0.00001 1.83228 R23 1.83321 0.00027 0.00025 -0.00007 0.00019 1.83339 R24 1.82949 -0.00002 -0.00029 -0.00002 -0.00031 1.82918 R25 2.79472 -0.00073 -0.00009 -0.00016 -0.00025 2.79447 R26 3.06292 0.00186 -0.00413 0.00168 -0.00245 3.06047 R27 3.04654 0.00132 -0.00199 0.00169 -0.00030 3.04624 R28 1.83771 -0.00129 -0.00033 -0.00044 -0.00077 1.83694 R29 1.83786 -0.00127 -0.00007 -0.00051 -0.00059 1.83727 A1 1.89332 -0.00006 0.00075 0.00055 0.00117 1.89449 A2 1.94390 0.00017 0.00017 0.00062 0.00107 1.94496 A3 1.92261 0.00002 0.00010 -0.00121 -0.00116 1.92145 A4 1.86125 0.00008 -0.00196 0.00125 -0.00081 1.86044 A5 1.91058 -0.00009 0.00157 -0.00091 0.00068 1.91126 A6 1.93064 -0.00012 -0.00058 -0.00023 -0.00088 1.92977 A7 1.88787 -0.00037 0.00137 -0.00085 0.00076 1.88863 A8 1.97010 0.00091 0.00411 0.00185 0.00580 1.97590 A9 1.88434 0.00006 -0.00032 -0.00095 -0.00142 1.88292 A10 1.94699 -0.00026 -0.00022 -0.00009 -0.00021 1.94678 A11 1.90610 0.00039 0.00106 -0.00046 0.00060 1.90670 A12 1.86675 -0.00071 -0.00617 0.00042 -0.00574 1.86101 A13 1.92991 0.00041 0.00096 -0.00090 0.00032 1.93023 A14 1.95639 0.00035 -0.00137 0.00178 0.00035 1.95674 A15 1.88785 -0.00035 -0.00114 0.00102 -0.00022 1.88763 A16 1.85735 -0.00074 0.00247 -0.00316 -0.00077 1.85657 A17 1.88629 0.00027 -0.00111 0.00105 -0.00015 1.88615 A18 1.94517 0.00007 0.00029 0.00013 0.00046 1.94562 A19 1.96118 -0.00013 0.00008 -0.00062 -0.00015 1.96103 A20 1.83185 0.00096 -0.00121 0.00036 -0.00095 1.83089 A21 1.89832 -0.00022 -0.00046 0.00042 -0.00013 1.89819 A22 1.93675 -0.00068 -0.00310 0.00014 -0.00305 1.93370 A23 1.90934 0.00027 0.00199 0.00078 0.00263 1.91197 A24 1.92506 -0.00018 0.00269 -0.00114 0.00158 1.92664 A25 1.99747 0.00035 0.00349 -0.00038 0.00299 2.00046 A26 1.93627 -0.00016 -0.00306 -0.00023 -0.00279 1.93348 A27 1.88624 -0.00017 -0.00143 -0.00002 -0.00152 1.88473 A28 1.97861 -0.00000 0.00068 0.00051 0.00092 1.97953 A29 1.83815 -0.00013 -0.00009 0.00048 0.00043 1.83859 A30 1.81201 0.00008 0.00003 -0.00034 -0.00033 1.81168 A31 1.86431 -0.00016 -0.00064 0.00113 0.00050 1.86480 A32 1.89441 0.00009 -0.00070 0.00060 -0.00010 1.89430 A33 1.93582 0.00021 -0.00016 0.00026 0.00009 1.93591 A34 1.94293 -0.00001 -0.00075 0.00011 -0.00063 1.94230 A35 1.95783 -0.00006 0.00262 -0.00205 0.00055 1.95838 A36 1.86848 -0.00006 -0.00046 0.00003 -0.00043 1.86804 A37 2.19472 -0.00028 -0.00574 -0.00103 -0.00677 2.18795 A38 1.86395 -0.00131 -0.00487 0.00368 -0.00119 1.86276 A39 1.88228 0.00007 0.00043 -0.00094 -0.00051 1.88176 A40 1.89175 -0.00008 -0.00108 0.00113 0.00004 1.89179 A41 2.00470 -0.00014 0.00057 -0.00017 0.00091 2.00562 A42 1.88572 0.00000 0.00055 0.00102 0.00157 1.88729 A43 2.03279 0.00025 -0.00192 -0.00006 -0.00199 2.03080 A44 1.79295 0.00034 0.00407 0.00100 0.00506 1.79801 A45 1.78354 -0.00014 0.00030 0.00262 0.00292 1.78646 A46 1.98921 -0.00052 0.00065 -0.00216 -0.00150 1.98771 A47 1.98958 -0.00026 -0.00083 -0.00036 -0.00122 1.98836 A48 1.85077 0.00044 -0.00195 -0.00054 -0.00251 1.84827 A49 1.90269 -0.00073 -0.00355 -0.00493 -0.00848 1.89421 A50 1.91090 -0.00043 -0.00386 -0.00276 -0.00663 1.90427 D1 -3.06401 0.00008 0.00813 -0.00251 0.00566 -3.05835 D2 -0.90107 0.00009 0.01196 -0.00199 0.00992 -0.89115 D3 1.15856 -0.00022 0.00633 -0.00099 0.00531 1.16388 D4 -1.02075 0.00024 0.00633 -0.00030 0.00601 -1.01475 D5 1.14219 0.00025 0.01016 0.00022 0.01026 1.15245 D6 -3.08136 -0.00006 0.00453 0.00122 0.00566 -3.07570 D7 1.12823 0.00021 0.00575 -0.00102 0.00480 1.13304 D8 -2.99201 0.00023 0.00957 -0.00050 0.00906 -2.98295 D9 -0.93238 -0.00008 0.00395 0.00050 0.00446 -0.92792 D10 -2.81087 -0.00004 0.00280 -0.00526 -0.00236 -2.81322 D11 1.37675 -0.00026 0.00331 -0.00699 -0.00380 1.37295 D12 -0.71243 -0.00010 0.00427 -0.00694 -0.00266 -0.71508 D13 1.07782 0.00036 0.00009 -0.00109 -0.00091 1.07691 D14 3.14047 0.00043 -0.00011 0.00066 0.00060 3.14107 D15 -1.06657 0.00030 0.00027 0.00019 0.00046 -1.06611 D16 0.92823 -0.00031 -0.00604 0.00224 -0.00370 0.92454 D17 -1.14117 0.00012 -0.00889 0.00567 -0.00317 -1.14434 D18 2.99058 0.00004 -0.00753 0.00362 -0.00382 2.98676 D19 -1.24853 -0.00103 -0.01201 0.00056 -0.01146 -1.26000 D20 2.96524 -0.00060 -0.01486 0.00398 -0.01093 2.95431 D21 0.81381 -0.00067 -0.01350 0.00193 -0.01159 0.80222 D22 2.97488 -0.00024 -0.00503 0.00038 -0.00464 2.97025 D23 0.90548 0.00019 -0.00788 0.00380 -0.00411 0.90137 D24 -1.24596 0.00012 -0.00651 0.00175 -0.00476 -1.25072 D25 -1.30210 0.00002 0.03332 -0.00400 0.02925 -1.27285 D26 0.82793 -0.00000 0.03793 -0.00383 0.03435 0.86228 D27 2.91118 -0.00012 0.03574 -0.00417 0.03139 2.94257 D28 -0.87482 -0.00012 0.00105 -0.00357 -0.00261 -0.87743 D29 1.23169 -0.00041 -0.00347 -0.00351 -0.00702 1.22467 D30 -2.99142 -0.00022 -0.00121 -0.00444 -0.00574 -2.99716 D31 1.25390 0.00008 0.00145 -0.00391 -0.00248 1.25142 D32 -2.92277 -0.00020 -0.00308 -0.00385 -0.00688 -2.92965 D33 -0.86270 -0.00002 -0.00081 -0.00478 -0.00561 -0.86831 D34 -2.93812 -0.00010 0.00253 -0.00492 -0.00244 -2.94056 D35 -0.83161 -0.00038 -0.00199 -0.00487 -0.00684 -0.83845 D36 1.22847 -0.00020 0.00027 -0.00580 -0.00557 1.22290 D37 -1.13296 0.00017 -0.00764 -0.00038 -0.00789 -1.14085 D38 3.03839 -0.00006 -0.00961 0.00174 -0.00799 3.03040 D39 0.98585 0.00002 -0.00990 0.00230 -0.00760 0.97825 D40 -1.40215 0.00011 0.00237 0.00217 0.00448 -1.39768 D41 0.86371 0.00026 0.00341 0.00235 0.00584 0.86955 D42 2.83941 0.00018 0.00136 0.00181 0.00317 2.84259 D43 2.83609 -0.00057 0.00582 0.00202 0.00778 2.84387 D44 -1.18123 -0.00042 0.00687 0.00220 0.00914 -1.17209 D45 0.79447 -0.00050 0.00482 0.00166 0.00648 0.80095 D46 0.70813 -0.00007 0.00328 0.00284 0.00603 0.71416 D47 2.97399 0.00008 0.00432 0.00301 0.00740 2.98139 D48 -1.33349 -0.00000 0.00227 0.00247 0.00473 -1.32876 D49 -2.91396 -0.00006 -0.04302 -0.00649 -0.04970 -2.96366 D50 -0.79139 0.00000 -0.04543 -0.00694 -0.05214 -0.84353 D51 1.32737 -0.00024 -0.04312 -0.00663 -0.04980 1.27757 D52 -2.82522 0.00008 -0.00762 0.00475 -0.00284 -2.82806 D53 -0.72849 0.00002 -0.00923 0.00585 -0.00336 -0.73186 D54 1.31956 0.00013 -0.01030 0.00639 -0.00390 1.31567 D55 1.21322 -0.00001 -0.00739 0.00496 -0.00244 1.21079 D56 -2.97324 -0.00006 -0.00899 0.00606 -0.00296 -2.97619 D57 -0.92518 0.00004 -0.01007 0.00660 -0.00349 -0.92867 D58 -0.75619 -0.00003 -0.00760 0.00484 -0.00275 -0.75894 D59 1.34053 -0.00008 -0.00920 0.00594 -0.00327 1.33726 D60 -2.89459 0.00002 -0.01028 0.00648 -0.00380 -2.89840 D61 -0.97428 -0.00048 -0.00439 0.00034 -0.00429 -0.97857 D62 1.30151 -0.00014 -0.00183 0.00005 -0.00183 1.29968 D63 -2.99647 -0.00025 -0.00164 0.00065 -0.00108 -2.99755 D64 -2.86690 0.00009 0.03324 0.01717 0.05042 -2.81648 D65 1.35101 0.00008 0.03488 0.01571 0.05059 1.40160 D66 -0.74234 0.00021 0.03420 0.01700 0.05120 -0.69114 D67 2.32763 0.00032 -0.00810 0.00241 -0.00573 2.32191 D68 0.14080 0.00056 -0.01092 0.00444 -0.00644 0.13436 D69 -1.77545 0.00003 -0.01017 0.00389 -0.00628 -1.78173 D70 2.57796 -0.00047 -0.05850 -0.02281 -0.08128 2.49667 D71 0.36298 -0.00073 -0.05938 -0.02213 -0.08153 0.28145 D72 -1.84002 -0.00036 -0.05726 -0.01977 -0.07704 -1.91707 D73 -2.46573 0.00065 0.06620 0.02132 0.08754 -2.37818 D74 -0.25730 0.00070 0.06354 0.02289 0.08641 -0.17089 D75 1.94547 0.00019 0.06232 0.01944 0.08176 2.02723 Item Value Threshold Converged? Maximum Force 0.001859 0.002500 YES RMS Force 0.000427 0.001667 YES Maximum Displacement 0.086665 0.010000 NO RMS Displacement 0.017983 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536546 0.000000 3 C 2.499312 1.548651 0.000000 4 C 2.876462 2.536963 1.537236 0.000000 5 C 2.396973 2.934988 2.558272 1.542112 0.000000 6 C 3.098013 3.849741 3.306092 2.588305 1.533358 7 O 1.414108 2.396436 3.740946 4.156155 3.589763 8 O 2.458336 1.406678 2.444766 3.069483 3.601137 9 O 2.977520 2.469357 1.426821 2.373930 3.010503 10 O 3.513120 2.943261 2.355941 1.433230 2.449783 11 O 1.414584 2.439445 2.879599 2.446050 1.428835 12 O 3.809847 4.887730 4.603730 3.759421 2.372899 13 P 2.683208 3.931756 5.163524 5.450404 4.545335 14 O 3.827940 4.809123 6.165282 6.691584 5.927584 15 O 2.825530 4.280207 5.134765 5.300691 4.181642 16 O 3.497149 4.758520 5.910604 5.827668 4.756098 17 H 1.094778 2.171451 2.771724 3.267056 2.685259 18 H 2.145600 1.098274 2.173888 3.477877 3.898030 19 H 3.442663 2.159792 1.098385 2.148698 3.480913 20 H 3.833078 3.478957 2.158328 1.099291 2.172779 21 H 3.274705 3.832382 3.469129 2.152165 1.098747 22 H 3.989795 4.445652 3.532158 2.694350 2.154420 23 H 2.812438 3.583025 3.166095 2.979414 2.179517 24 H 2.710811 1.928198 2.507057 2.619655 3.179742 25 H 3.373781 2.669513 1.955135 3.222658 3.898461 26 H 4.015492 3.734854 3.209871 1.967958 2.527943 27 H 4.326164 5.457046 5.176031 4.503959 3.201505 28 H 3.688638 5.066869 5.929010 6.189097 5.090310 29 H 4.380292 5.578785 6.808328 6.779726 5.727783 6 7 8 9 10 6 C 0.000000 7 O 4.312793 0.000000 8 O 4.840895 2.783040 0.000000 9 O 3.051176 4.287854 3.691850 0.000000 10 O 3.813637 4.496175 2.770092 3.581429 0.000000 11 O 2.476756 2.267911 2.970441 3.506098 2.955082 12 O 1.420295 4.723081 5.755400 4.429578 4.753679 13 P 4.925986 1.604363 4.375926 5.460124 5.896747 14 O 6.254975 2.620545 5.183612 6.388072 7.113269 15 O 4.049546 2.523387 5.112202 5.059303 6.082205 16 O 5.319076 2.505874 4.880322 6.423461 6.022958 17 H 2.803498 2.057221 3.382261 2.683660 4.227151 18 H 4.574392 2.679498 2.017204 2.667024 3.949825 19 H 4.299406 4.533107 2.588103 2.095185 2.474146 20 H 2.707332 5.175415 4.075735 2.524648 2.088149 21 H 2.109508 4.262146 4.216086 4.032009 2.578988 22 H 1.102504 5.293056 5.417655 3.128920 3.953514 23 H 1.095327 4.020360 4.789819 2.562484 4.314277 24 H 4.587464 3.188679 0.974652 3.879172 1.981212 25 H 3.930671 4.515131 3.882744 0.969600 4.277608 26 H 3.888461 4.929689 3.516278 4.313824 0.970189 27 H 1.951909 5.189309 6.451830 4.759680 5.610729 28 H 4.797760 3.292260 5.936317 5.712861 7.021766 29 H 6.264573 3.248013 5.617769 7.317873 6.922137 11 12 13 14 15 11 O 0.000000 12 O 2.936922 0.000000 13 P 3.224330 4.936918 0.000000 14 O 4.617473 6.313001 1.478770 0.000000 15 O 3.200246 3.897320 1.619529 2.597923 0.000000 16 O 3.415221 5.025575 1.612002 2.592050 2.579087 17 H 2.070677 3.541096 2.841129 3.874668 2.432733 18 H 3.359876 5.634536 4.083416 4.654831 4.469836 19 H 3.828454 5.616444 6.044412 6.950346 6.158344 20 H 3.381015 3.929762 6.399753 7.647762 6.062663 21 H 1.999468 2.424598 5.096385 6.542223 4.783629 22 H 3.395056 2.090370 6.003606 7.309774 5.115443 23 H 2.714926 2.095932 4.574350 5.757808 3.577541 24 H 2.728377 5.441629 4.724480 5.714079 5.371894 25 H 4.185794 5.266723 5.678837 6.410131 5.361914 26 H 3.134115 4.599774 6.193249 7.497417 6.332160 27 H 3.679284 0.967962 5.206132 6.478422 3.925475 28 H 4.164137 4.577024 2.137384 2.582708 0.972068 29 H 4.381093 5.908006 2.137711 2.573764 3.188522 16 17 18 19 20 16 O 0.000000 17 H 3.922703 0.000000 18 H 5.182628 2.433719 0.000000 19 H 6.772534 3.795044 2.561038 0.000000 20 H 6.795923 4.016530 4.293436 2.532177 0.000000 21 H 4.965870 3.672951 4.862596 4.249753 2.589463 22 H 6.402333 3.692274 5.152743 4.364887 2.350163 23 H 5.283194 2.167399 4.075876 4.207122 3.173776 24 H 4.961553 3.697458 2.812544 2.655551 3.629266 25 H 6.809337 3.014711 2.461653 2.315445 3.406978 26 H 6.087742 4.733732 4.792131 3.419037 2.421806 27 H 5.426821 3.833178 6.075196 6.210803 4.592939 28 H 3.136873 3.164882 5.105293 6.940730 6.907543 29 H 0.972242 4.771163 5.908757 7.639081 7.760089 21 22 23 24 25 21 H 0.000000 22 H 2.536045 0.000000 23 H 3.030002 1.767100 0.000000 24 H 3.590136 5.101040 4.757849 0.000000 25 H 4.944125 4.041213 3.286424 4.271694 0.000000 26 H 2.227382 3.995131 4.594452 2.623706 5.094597 27 H 3.377440 2.466828 2.235515 6.233644 5.518128 28 H 5.705121 5.822027 4.218726 6.269207 5.917393 29 H 5.912150 7.353259 6.193901 5.749318 7.647869 26 27 28 29 26 H 0.000000 27 H 5.518295 0.000000 28 H 7.292723 4.430254 0.000000 29 H 6.981104 6.250866 3.513068 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079485 -0.422801 0.296076 2 6 0 -0.891443 -1.592467 0.520023 3 6 0 -2.303579 -1.008092 0.770416 4 6 0 -2.695504 -0.039203 -0.356856 5 6 0 -1.600842 1.010797 -0.634932 6 6 0 -1.583723 2.190448 0.344515 7 8 0 1.347556 -0.949327 -0.042259 8 8 0 -0.896188 -2.519396 -0.538053 9 8 0 -2.368033 -0.260428 1.983948 10 8 0 -2.903762 -0.873063 -1.503788 11 8 0 -0.326138 0.384732 -0.792229 12 8 0 -0.840628 3.229760 -0.275870 13 15 0 2.738223 -0.155020 0.053146 14 8 0 3.859750 -0.870181 0.699276 15 8 0 2.321873 1.221310 0.798290 16 8 0 3.015111 0.241657 -1.484557 17 1 0 0.163911 0.175886 1.208756 18 1 0 -0.561637 -2.138052 1.414322 19 1 0 -3.022427 -1.838578 0.771095 20 1 0 -3.629739 0.468486 -0.077756 21 1 0 -1.798533 1.454166 -1.620623 22 1 0 -2.623805 2.501732 0.536471 23 1 0 -1.154951 1.892995 1.307541 24 1 0 -1.358276 -2.092808 -1.282662 25 1 0 -2.223733 -0.875558 2.719419 26 1 0 -2.995267 -0.303455 -2.283815 27 1 0 -0.564269 3.853664 0.410658 28 1 0 3.042325 1.477915 1.398306 29 1 0 3.950368 0.076305 -1.692421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7127026 0.3384090 0.2853495 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1493.4800307466 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84258197 A.U. after 11 cycles Convg = 0.4983D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002332450 RMS 0.000351963 Step number 18 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.45D+00 RLast= 2.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00239 0.00268 0.00534 0.00813 0.01028 Eigenvalues --- 0.01219 0.01323 0.01406 0.01814 0.02355 Eigenvalues --- 0.03145 0.03690 0.04476 0.04578 0.04872 Eigenvalues --- 0.04995 0.05350 0.05420 0.05570 0.05675 Eigenvalues --- 0.05941 0.06090 0.06281 0.06635 0.06820 Eigenvalues --- 0.07059 0.07362 0.07635 0.09775 0.10917 Eigenvalues --- 0.10970 0.11947 0.13577 0.14413 0.14539 Eigenvalues --- 0.15116 0.15269 0.16002 0.16039 0.16252 Eigenvalues --- 0.16284 0.16395 0.16724 0.17420 0.19163 Eigenvalues --- 0.20268 0.20404 0.20867 0.21988 0.22647 Eigenvalues --- 0.24239 0.25151 0.26444 0.26868 0.27502 Eigenvalues --- 0.28282 0.30225 0.34200 0.34378 0.34431 Eigenvalues --- 0.34500 0.34656 0.34794 0.35239 0.37512 Eigenvalues --- 0.39046 0.41321 0.41737 0.42541 0.44971 Eigenvalues --- 0.47828 0.51380 0.51523 0.51546 0.52684 Eigenvalues --- 0.59729 0.76812 0.77534 0.91376 0.99193 Eigenvalues --- 1.020701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.318 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47111 0.26296 -1.41761 0.64084 -0.07037 DIIS coeff's: 0.10506 0.10170 -0.29385 0.08647 0.02390 DIIS coeff's: 0.08979 Cosine: 0.510 > 0.500 Length: 1.858 GDIIS step was calculated using 11 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01677348 RMS(Int)= 0.00028112 Iteration 2 RMS(Cart)= 0.00029809 RMS(Int)= 0.00006940 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90365 -0.00014 0.00047 -0.00101 -0.00058 2.90307 R2 2.67228 -0.00024 0.00086 -0.00047 0.00039 2.67266 R3 2.67318 0.00015 0.00032 -0.00104 -0.00072 2.67246 R4 2.06883 0.00013 -0.00019 0.00036 0.00017 2.06900 R5 2.92653 0.00016 0.00082 -0.00004 0.00078 2.92731 R6 2.65824 -0.00080 0.00021 -0.00056 -0.00035 2.65789 R7 2.07544 -0.00012 -0.00057 0.00046 -0.00010 2.07534 R8 2.90495 0.00036 0.00140 -0.00016 0.00124 2.90619 R9 2.69630 0.00024 -0.00006 0.00063 0.00057 2.69687 R10 2.07565 -0.00008 0.00000 -0.00021 -0.00021 2.07544 R11 2.91417 -0.00034 0.00085 -0.00094 -0.00005 2.91412 R12 2.70841 0.00057 -0.00083 0.00091 0.00007 2.70849 R13 2.07736 -0.00014 0.00018 -0.00037 -0.00018 2.07718 R14 2.89763 -0.00013 -0.00039 0.00036 -0.00003 2.89760 R15 2.70011 0.00069 0.00015 0.00069 0.00084 2.70095 R16 2.07633 -0.00006 0.00017 -0.00061 -0.00044 2.07590 R17 2.68397 0.00005 -0.00111 0.00066 -0.00045 2.68352 R18 2.08343 0.00002 0.00028 0.00004 0.00032 2.08375 R19 2.06987 -0.00009 -0.00040 -0.00013 -0.00053 2.06933 R20 3.03181 -0.00123 0.00610 -0.00040 0.00569 3.03750 R21 1.84183 0.00045 0.00067 0.00025 0.00093 1.84275 R22 1.83228 0.00005 -0.00009 0.00028 0.00019 1.83247 R23 1.83339 0.00011 0.00028 -0.00027 0.00001 1.83340 R24 1.82918 -0.00006 -0.00021 -0.00015 -0.00036 1.82882 R25 2.79447 -0.00028 -0.00090 0.00019 -0.00071 2.79376 R26 3.06047 0.00233 0.00070 0.00173 0.00243 3.06290 R27 3.04624 0.00113 0.00189 0.00074 0.00263 3.04887 R28 1.83694 -0.00071 -0.00099 -0.00012 -0.00111 1.83583 R29 1.83727 -0.00087 -0.00072 -0.00042 -0.00115 1.83612 A1 1.89449 -0.00003 0.00073 0.00146 0.00212 1.89661 A2 1.94496 0.00020 0.00001 -0.00012 0.00007 1.94503 A3 1.92145 -0.00010 -0.00183 -0.00142 -0.00329 1.91815 A4 1.86044 0.00001 -0.00017 0.00107 0.00083 1.86127 A5 1.91126 -0.00006 0.00134 -0.00161 -0.00026 1.91100 A6 1.92977 -0.00002 0.00006 0.00069 0.00071 1.93047 A7 1.88863 -0.00019 -0.00065 -0.00110 -0.00157 1.88706 A8 1.97590 0.00036 0.00342 -0.00149 0.00180 1.97770 A9 1.88292 0.00008 -0.00152 0.00197 0.00035 1.88327 A10 1.94678 -0.00015 0.00012 -0.00135 -0.00108 1.94570 A11 1.90670 0.00018 0.00105 0.00002 0.00112 1.90782 A12 1.86101 -0.00027 -0.00269 0.00215 -0.00052 1.86049 A13 1.93023 0.00031 0.00096 0.00078 0.00193 1.93216 A14 1.95674 0.00012 -0.00036 -0.00001 -0.00041 1.95634 A15 1.88763 -0.00021 -0.00037 0.00007 -0.00038 1.88725 A16 1.85657 -0.00045 -0.00072 -0.00013 -0.00092 1.85565 A17 1.88615 0.00018 -0.00015 0.00043 0.00022 1.88637 A18 1.94562 0.00005 0.00069 -0.00110 -0.00038 1.94524 A19 1.96103 -0.00015 0.00044 0.00006 0.00075 1.96177 A20 1.83089 0.00086 0.00107 0.00122 0.00220 1.83310 A21 1.89819 -0.00014 -0.00132 -0.00005 -0.00143 1.89676 A22 1.93370 -0.00051 -0.00197 -0.00086 -0.00287 1.93083 A23 1.91197 0.00019 0.00191 -0.00029 0.00155 1.91352 A24 1.92664 -0.00022 -0.00025 -0.00001 -0.00022 1.92642 A25 2.00046 0.00025 0.00258 0.00083 0.00335 2.00381 A26 1.93348 -0.00007 -0.00325 0.00010 -0.00287 1.93061 A27 1.88473 -0.00011 -0.00066 -0.00037 -0.00110 1.88363 A28 1.97953 -0.00008 0.00023 0.00053 0.00060 1.98014 A29 1.83859 -0.00009 0.00017 0.00024 0.00045 1.83904 A30 1.81168 0.00007 0.00091 -0.00166 -0.00077 1.81091 A31 1.86480 -0.00009 0.00019 0.00081 0.00100 1.86580 A32 1.89430 0.00007 -0.00237 0.00234 -0.00003 1.89427 A33 1.93591 0.00018 0.00146 -0.00049 0.00097 1.93688 A34 1.94230 -0.00002 -0.00026 -0.00074 -0.00099 1.94131 A35 1.95838 -0.00007 0.00132 -0.00152 -0.00020 1.95818 A36 1.86804 -0.00006 -0.00045 -0.00028 -0.00073 1.86731 A37 2.18795 0.00029 -0.00746 0.00058 -0.00688 2.18108 A38 1.86276 -0.00115 -0.00421 0.00100 -0.00320 1.85956 A39 1.88176 0.00013 -0.00121 0.00190 0.00069 1.88245 A40 1.89179 -0.00013 0.00053 -0.00112 -0.00059 1.89120 A41 2.00562 -0.00026 0.00045 -0.00277 -0.00200 2.00362 A42 1.88729 0.00000 0.00077 0.00041 0.00117 1.88846 A43 2.03080 -0.00013 -0.00262 -0.00181 -0.00443 2.02636 A44 1.79801 0.00045 0.00427 0.00155 0.00583 1.80384 A45 1.78646 0.00027 0.00198 0.00372 0.00571 1.79217 A46 1.98771 -0.00025 -0.00080 -0.00065 -0.00141 1.98629 A47 1.98836 0.00002 -0.00073 0.00106 0.00034 1.98870 A48 1.84827 -0.00029 -0.00150 -0.00371 -0.00522 1.84305 A49 1.89421 -0.00046 -0.00572 -0.00264 -0.00836 1.88585 A50 1.90427 -0.00002 -0.00460 0.00021 -0.00438 1.89989 D1 -3.05835 0.00000 0.00186 -0.00531 -0.00340 -3.06175 D2 -0.89115 -0.00008 0.00423 -0.00889 -0.00472 -0.89587 D3 1.16388 -0.00015 0.00178 -0.00582 -0.00406 1.15981 D4 -1.01475 0.00012 0.00213 -0.00318 -0.00105 -1.01579 D5 1.15245 0.00003 0.00449 -0.00676 -0.00237 1.15009 D6 -3.07570 -0.00004 0.00205 -0.00368 -0.00171 -3.07742 D7 1.13304 0.00016 0.00089 -0.00338 -0.00242 1.13062 D8 -2.98295 0.00007 0.00325 -0.00696 -0.00374 -2.98669 D9 -0.92792 -0.00000 0.00081 -0.00389 -0.00309 -0.93100 D10 -2.81322 -0.00001 -0.00975 -0.00681 -0.01649 -2.82971 D11 1.37295 -0.00024 -0.01005 -0.00806 -0.01818 1.35477 D12 -0.71508 -0.00019 -0.01075 -0.00862 -0.01936 -0.73445 D13 1.07691 0.00025 0.00302 0.00509 0.00816 1.08507 D14 3.14107 0.00033 0.00380 0.00744 0.01126 -3.13086 D15 -1.06611 0.00025 0.00534 0.00651 0.01183 -1.05428 D16 0.92454 -0.00028 -0.00336 -0.00127 -0.00455 0.91999 D17 -1.14434 -0.00001 -0.00285 -0.00161 -0.00441 -1.14875 D18 2.98676 -0.00001 -0.00321 -0.00026 -0.00340 2.98335 D19 -1.26000 -0.00051 -0.00730 0.00233 -0.00498 -1.26498 D20 2.95431 -0.00023 -0.00679 0.00199 -0.00485 2.94946 D21 0.80222 -0.00023 -0.00715 0.00334 -0.00384 0.79838 D22 2.97025 -0.00019 -0.00487 0.00048 -0.00440 2.96585 D23 0.90137 0.00008 -0.00436 0.00013 -0.00426 0.89711 D24 -1.25072 0.00008 -0.00472 0.00148 -0.00325 -1.25397 D25 -1.27285 -0.00004 -0.00962 -0.00247 -0.01213 -1.28498 D26 0.86228 -0.00013 -0.00787 -0.00604 -0.01368 0.84860 D27 2.94257 -0.00017 -0.00762 -0.00544 -0.01326 2.92931 D28 -0.87743 -0.00001 0.00064 0.00254 0.00312 -0.87431 D29 1.22467 -0.00017 -0.00082 0.00230 0.00145 1.22612 D30 -2.99716 -0.00005 -0.00118 0.00291 0.00166 -2.99550 D31 1.25142 0.00004 0.00029 0.00290 0.00317 1.25459 D32 -2.92965 -0.00012 -0.00118 0.00265 0.00150 -2.92816 D33 -0.86831 0.00001 -0.00153 0.00326 0.00171 -0.86659 D34 -2.94056 -0.00004 0.00062 0.00176 0.00234 -2.93822 D35 -0.83845 -0.00021 -0.00085 0.00151 0.00067 -0.83778 D36 1.22290 -0.00008 -0.00120 0.00212 0.00088 1.22378 D37 -1.14085 0.00016 -0.00096 0.00394 0.00306 -1.13779 D38 3.03040 -0.00000 -0.00145 0.00307 0.00153 3.03193 D39 0.97825 0.00002 -0.00121 0.00323 0.00202 0.98027 D40 -1.39768 0.00015 0.00180 -0.00197 -0.00020 -1.39788 D41 0.86955 0.00020 0.00132 -0.00040 0.00096 0.87051 D42 2.84259 0.00019 0.00048 -0.00252 -0.00203 2.84056 D43 2.84387 -0.00049 0.00146 -0.00297 -0.00156 2.84231 D44 -1.17209 -0.00044 0.00097 -0.00140 -0.00040 -1.17249 D45 0.80095 -0.00045 0.00014 -0.00352 -0.00338 0.79756 D46 0.71416 -0.00000 0.00180 -0.00220 -0.00044 0.71372 D47 2.98139 0.00005 0.00132 -0.00063 0.00072 2.98211 D48 -1.32876 0.00004 0.00049 -0.00275 -0.00226 -1.33103 D49 -2.96366 0.00012 -0.03720 0.00571 -0.03160 -2.99526 D50 -0.84353 0.00018 -0.03715 0.00606 -0.03093 -0.87446 D51 1.27757 -0.00008 -0.03609 0.00511 -0.03104 1.24653 D52 -2.82806 0.00006 -0.00735 0.00522 -0.00211 -2.83017 D53 -0.73186 0.00003 -0.00883 0.00607 -0.00273 -0.73459 D54 1.31567 0.00010 -0.00996 0.00686 -0.00309 1.31258 D55 1.21079 -0.00001 -0.00543 0.00381 -0.00163 1.20915 D56 -2.97619 -0.00004 -0.00691 0.00466 -0.00226 -2.97846 D57 -0.92867 0.00003 -0.00804 0.00545 -0.00262 -0.93128 D58 -0.75894 -0.00000 -0.00666 0.00539 -0.00127 -0.76021 D59 1.33726 -0.00003 -0.00814 0.00624 -0.00190 1.33537 D60 -2.89840 0.00004 -0.00927 0.00703 -0.00225 -2.90065 D61 -0.97857 -0.00037 -0.00342 -0.00295 -0.00652 -0.98509 D62 1.29968 -0.00014 -0.00261 -0.00124 -0.00390 1.29579 D63 -2.99755 -0.00024 -0.00178 -0.00167 -0.00354 -3.00109 D64 -2.81648 0.00007 0.03055 0.01715 0.04770 -2.76878 D65 1.40160 0.00005 0.03344 0.01425 0.04768 1.44928 D66 -0.69114 0.00020 0.03329 0.01616 0.04944 -0.64169 D67 2.32191 0.00025 0.00704 0.00600 0.01302 2.33493 D68 0.13436 0.00032 0.00635 0.00678 0.01317 0.14753 D69 -1.78173 0.00039 0.00599 0.00907 0.01504 -1.76668 D70 2.49667 -0.00039 -0.04218 -0.01626 -0.05842 2.43826 D71 0.28145 -0.00039 -0.04146 -0.01471 -0.05620 0.22526 D72 -1.91707 -0.00002 -0.03892 -0.01285 -0.05178 -1.96884 D73 -2.37818 0.00041 0.04403 0.01454 0.05857 -2.31961 D74 -0.17089 0.00044 0.04173 0.01558 0.05732 -0.11356 D75 2.02723 -0.00009 0.03916 0.01267 0.05182 2.07905 Item Value Threshold Converged? Maximum Force 0.002332 0.002500 YES RMS Force 0.000352 0.001667 YES Maximum Displacement 0.091609 0.010000 NO RMS Displacement 0.016823 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536236 0.000000 3 C 2.497977 1.549065 0.000000 4 C 2.874744 2.539534 1.537890 0.000000 5 C 2.395501 2.937330 2.559434 1.542085 0.000000 6 C 3.094719 3.851630 3.310492 2.591046 1.533343 7 O 1.414312 2.398163 3.741658 4.157799 3.589735 8 O 2.459378 1.406494 2.444068 3.073998 3.605937 9 O 2.978324 2.469618 1.427125 2.373887 3.012955 10 O 3.512806 2.949274 2.358491 1.433269 2.447369 11 O 1.414204 2.438933 2.878198 2.443967 1.429279 12 O 3.805742 4.888174 4.607034 3.761826 2.373576 13 P 2.681346 3.936458 5.162531 5.441675 4.529100 14 O 3.827538 4.819249 6.170940 6.688365 5.914071 15 O 2.830365 4.288388 5.135176 5.289956 4.163165 16 O 3.495126 4.760819 5.905234 5.813560 4.735277 17 H 1.094867 2.168846 2.766092 3.259579 2.678778 18 H 2.145552 1.098221 2.175039 3.480140 3.899374 19 H 3.441122 2.159790 1.098274 2.149354 3.481609 20 H 3.830889 3.480126 2.157772 1.099194 2.173823 21 H 3.273298 3.834231 3.469144 2.151153 1.098516 22 H 3.987832 4.450031 3.539305 2.699232 2.154509 23 H 2.810291 3.584961 3.170945 2.981785 2.179987 24 H 2.715622 1.926204 2.497822 2.618430 3.185748 25 H 3.374319 2.668834 1.955940 3.223275 3.900573 26 H 4.033798 3.753911 3.213956 1.967601 2.536538 27 H 4.293600 5.436190 5.170492 4.505187 3.195422 28 H 3.672382 5.048990 5.905611 6.164449 5.066196 29 H 4.366628 5.561624 6.789428 6.755808 5.704785 6 7 8 9 10 6 C 0.000000 7 O 4.306698 0.000000 8 O 4.844593 2.789421 0.000000 9 O 3.058062 4.287886 3.690995 0.000000 10 O 3.813504 4.501685 2.779706 3.582812 0.000000 11 O 2.477599 2.268468 2.970469 3.508944 2.949713 12 O 1.420059 4.714308 5.757797 4.436243 4.751988 13 P 4.901063 1.607376 4.385222 5.459514 5.891393 14 O 6.230580 2.619226 5.199159 6.392516 7.115325 15 O 4.019698 2.532594 5.122940 5.061116 6.073694 16 O 5.290794 2.515060 4.887799 6.419614 6.010038 17 H 2.794460 2.057284 3.381562 2.679581 4.222251 18 H 4.574764 2.679810 2.016630 2.666440 3.956923 19 H 4.304397 4.534405 2.585342 2.095101 2.477186 20 H 2.712538 5.175945 4.079008 2.522268 2.087954 21 H 2.109678 4.263114 4.220960 4.033652 2.573324 22 H 1.102672 5.288968 5.424202 3.136989 3.955796 23 H 1.095045 4.013674 4.792829 2.570588 4.315320 24 H 4.592238 3.203448 0.975142 3.872145 1.983233 25 H 3.936527 4.514186 3.880211 0.969699 4.280485 26 H 3.892147 4.958613 3.543424 4.313746 0.970196 27 H 1.952346 5.143495 6.433178 4.760224 5.607301 28 H 4.762297 3.280334 5.925636 5.686932 7.002319 29 H 6.243685 3.235386 5.596513 7.307574 6.892309 11 12 13 14 15 11 O 0.000000 12 O 2.937734 0.000000 13 P 3.211910 4.903043 0.000000 14 O 4.606720 6.276498 1.478394 0.000000 15 O 3.192510 3.856432 1.620817 2.597522 0.000000 16 O 3.399586 4.987559 1.613395 2.593214 2.576133 17 H 2.070909 3.533866 2.841962 3.876013 2.441425 18 H 3.359523 5.633209 4.093757 4.672074 4.484229 19 H 3.825479 5.620096 6.046222 6.961007 6.161011 20 H 3.380378 3.935669 6.389098 7.642309 6.048723 21 H 1.999089 2.426508 5.077675 6.525523 4.761422 22 H 3.396072 2.089604 5.980504 7.287930 5.085878 23 H 2.717612 2.095365 4.553381 5.736611 3.553795 24 H 2.733423 5.448218 4.737922 5.732863 5.384188 25 H 4.187952 5.272248 5.682073 6.419432 5.369123 26 H 3.150662 4.606092 6.208577 7.518892 6.339197 27 H 3.657928 0.967770 5.128683 6.394522 3.837870 28 H 4.151213 4.542997 2.132285 2.567177 0.971481 29 H 4.358948 5.884941 2.135503 2.567125 3.203848 16 17 18 19 20 16 O 0.000000 17 H 3.923634 0.000000 18 H 5.190782 2.431933 0.000000 19 H 6.768777 3.790085 2.563215 0.000000 20 H 6.779895 4.007609 4.293881 2.532011 0.000000 21 H 4.940528 3.667470 4.863699 4.248929 2.590514 22 H 6.374360 3.683226 5.155741 4.373650 2.358213 23 H 5.261441 2.159175 4.076116 4.212614 3.177019 24 H 4.974288 3.698431 2.810072 2.639833 3.626025 25 H 6.809489 3.011691 2.460130 2.316620 3.405464 26 H 6.097853 4.743270 4.810189 3.418093 2.409569 27 H 5.349762 3.796099 6.049639 6.208725 4.607576 28 H 3.151189 3.146400 5.086786 6.918471 6.879538 29 H 0.971634 4.769673 5.897150 7.617808 7.737362 21 22 23 24 25 21 H 0.000000 22 H 2.535543 0.000000 23 H 3.030465 1.766530 0.000000 24 H 3.597461 5.106234 4.761536 0.000000 25 H 4.945554 4.048861 3.293293 4.262872 0.000000 26 H 2.233216 3.992455 4.600083 2.649457 5.096298 27 H 3.379346 2.484719 2.223127 6.223441 5.514326 28 H 5.684660 5.784438 4.180783 6.265519 5.891859 29 H 5.885542 7.331894 6.179809 5.735247 7.639776 26 27 28 29 26 H 0.000000 27 H 5.525392 0.000000 28 H 7.293729 4.347817 0.000000 29 H 6.977026 6.192020 3.554013 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074817 -0.433261 0.298351 2 6 0 -0.906118 -1.594481 0.520509 3 6 0 -2.313514 -0.995896 0.766543 4 6 0 -2.692963 -0.018522 -0.358564 5 6 0 -1.586357 1.019787 -0.633088 6 6 0 -1.552627 2.198535 0.346991 7 8 0 1.341814 -0.967877 -0.032082 8 8 0 -0.918680 -2.522477 -0.536323 9 8 0 -2.374930 -0.251164 1.982392 10 8 0 -2.908319 -0.843535 -1.510620 11 8 0 -0.320316 0.375833 -0.792158 12 8 0 -0.794371 3.227867 -0.271145 13 15 0 2.731236 -0.164094 0.052163 14 8 0 3.855846 -0.874923 0.696851 15 8 0 2.319990 1.217696 0.792825 16 8 0 3.004372 0.233544 -1.487423 17 1 0 0.157532 0.164693 1.211775 18 1 0 -0.583111 -2.142731 1.415594 19 1 0 -3.040518 -1.819093 0.762540 20 1 0 -3.622194 0.497360 -0.078162 21 1 0 -1.778210 1.465841 -1.618464 22 1 0 -2.588302 2.525316 0.537978 23 1 0 -1.130001 1.895165 1.310567 24 1 0 -1.386776 -2.093888 -1.276661 25 1 0 -2.237470 -0.869169 2.716892 26 1 0 -3.020648 -0.266891 -2.282723 27 1 0 -0.472940 3.823501 0.420577 28 1 0 3.024773 1.443147 1.422292 29 1 0 3.926654 0.021479 -1.707641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7126302 0.3393136 0.2860253 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1493.8766031929 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84268734 A.U. after 11 cycles Convg = 0.4892D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002447364 RMS 0.000272575 Step number 19 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00216 0.00245 0.00539 0.00754 0.01018 Eigenvalues --- 0.01214 0.01322 0.01402 0.01763 0.02340 Eigenvalues --- 0.03131 0.03661 0.04466 0.04575 0.04867 Eigenvalues --- 0.04974 0.05343 0.05417 0.05566 0.05691 Eigenvalues --- 0.05942 0.06068 0.06277 0.06625 0.06797 Eigenvalues --- 0.07092 0.07386 0.07598 0.09830 0.10915 Eigenvalues --- 0.11024 0.11968 0.13554 0.14302 0.14564 Eigenvalues --- 0.15091 0.15320 0.15980 0.16043 0.16177 Eigenvalues --- 0.16278 0.16455 0.16743 0.17450 0.19188 Eigenvalues --- 0.20138 0.20463 0.20899 0.21980 0.22647 Eigenvalues --- 0.24672 0.25027 0.26483 0.26695 0.27499 Eigenvalues --- 0.28185 0.29820 0.34202 0.34376 0.34430 Eigenvalues --- 0.34500 0.34581 0.34774 0.35200 0.37495 Eigenvalues --- 0.39076 0.41335 0.41783 0.42420 0.44101 Eigenvalues --- 0.47766 0.51375 0.51531 0.51559 0.51862 Eigenvalues --- 0.59584 0.76154 0.77074 0.91403 0.99382 Eigenvalues --- 1.027091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.279 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62946 -0.60608 -0.11286 0.00381 0.14422 DIIS coeff's: -0.07943 -0.00059 0.10026 -0.13134 -0.06570 DIIS coeff's: 0.05105 0.12233 -0.15086 0.08800 0.00774 Cosine: 0.723 > 0.500 Length: 1.539 GDIIS step was calculated using 15 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01301983 RMS(Int)= 0.00020929 Iteration 2 RMS(Cart)= 0.00021132 RMS(Int)= 0.00002950 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002950 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90307 -0.00011 -0.00036 -0.00020 -0.00056 2.90251 R2 2.67266 -0.00035 -0.00020 -0.00016 -0.00036 2.67230 R3 2.67246 -0.00007 -0.00056 0.00014 -0.00042 2.67204 R4 2.06900 0.00016 0.00032 0.00003 0.00034 2.06934 R5 2.92731 0.00000 0.00051 0.00052 0.00104 2.92835 R6 2.65789 -0.00021 -0.00021 -0.00005 -0.00026 2.65762 R7 2.07534 -0.00006 -0.00022 -0.00015 -0.00037 2.07497 R8 2.90619 -0.00024 0.00056 -0.00035 0.00021 2.90640 R9 2.69687 0.00003 0.00041 0.00010 0.00051 2.69739 R10 2.07544 -0.00001 -0.00021 -0.00000 -0.00022 2.07522 R11 2.91412 -0.00028 -0.00016 -0.00026 -0.00043 2.91369 R12 2.70849 0.00048 0.00056 0.00036 0.00092 2.70941 R13 2.07718 -0.00008 -0.00019 -0.00010 -0.00029 2.07688 R14 2.89760 -0.00026 -0.00022 -0.00039 -0.00061 2.89699 R15 2.70095 0.00042 0.00050 0.00125 0.00173 2.70268 R16 2.07590 0.00003 -0.00022 0.00001 -0.00021 2.07568 R17 2.68352 0.00021 -0.00027 0.00067 0.00039 2.68392 R18 2.08375 -0.00006 0.00024 -0.00040 -0.00016 2.08359 R19 2.06933 0.00002 -0.00023 -0.00021 -0.00044 2.06890 R20 3.03750 -0.00245 0.00259 -0.00166 0.00093 3.03843 R21 1.84275 0.00025 0.00120 -0.00051 0.00068 1.84344 R22 1.83247 -0.00005 0.00005 -0.00005 0.00000 1.83247 R23 1.83340 -0.00001 -0.00001 0.00007 0.00006 1.83346 R24 1.82882 -0.00008 -0.00023 -0.00018 -0.00041 1.82841 R25 2.79376 0.00026 -0.00022 0.00010 -0.00012 2.79364 R26 3.06290 0.00152 0.00114 0.00124 0.00237 3.06527 R27 3.04887 -0.00001 0.00115 -0.00019 0.00096 3.04983 R28 1.83583 0.00003 -0.00054 0.00020 -0.00034 1.83550 R29 1.83612 -0.00021 -0.00066 -0.00007 -0.00074 1.83539 A1 1.89661 -0.00003 0.00117 0.00060 0.00174 1.89835 A2 1.94503 -0.00004 0.00011 -0.00145 -0.00126 1.94377 A3 1.91815 0.00003 -0.00142 -0.00035 -0.00178 1.91637 A4 1.86127 0.00007 -0.00005 0.00144 0.00136 1.86263 A5 1.91100 -0.00008 -0.00012 -0.00054 -0.00065 1.91035 A6 1.93047 0.00004 0.00038 0.00035 0.00071 1.93119 A7 1.88706 0.00000 -0.00119 0.00027 -0.00078 1.88627 A8 1.97770 0.00006 0.00191 0.00005 0.00191 1.97961 A9 1.88327 0.00004 0.00015 0.00029 0.00038 1.88364 A10 1.94570 -0.00001 -0.00087 0.00073 -0.00006 1.94564 A11 1.90782 -0.00007 0.00067 -0.00062 0.00005 1.90787 A12 1.86049 -0.00002 -0.00073 -0.00079 -0.00151 1.85898 A13 1.93216 0.00006 0.00070 -0.00015 0.00066 1.93282 A14 1.95634 0.00013 0.00020 0.00040 0.00056 1.95690 A15 1.88725 -0.00005 -0.00010 0.00028 0.00017 1.88742 A16 1.85565 -0.00023 -0.00161 -0.00052 -0.00217 1.85349 A17 1.88637 0.00004 0.00070 -0.00007 0.00061 1.88698 A18 1.94524 0.00004 0.00014 0.00003 0.00018 1.94543 A19 1.96177 0.00003 0.00012 0.00016 0.00036 1.96213 A20 1.83310 0.00003 0.00138 -0.00057 0.00079 1.83389 A21 1.89676 -0.00000 -0.00058 0.00014 -0.00045 1.89631 A22 1.93083 -0.00000 -0.00171 0.00015 -0.00157 1.92926 A23 1.91352 -0.00001 0.00110 0.00021 0.00131 1.91483 A24 1.92642 -0.00006 -0.00037 -0.00013 -0.00048 1.92594 A25 2.00381 0.00003 0.00195 0.00125 0.00317 2.00698 A26 1.93061 -0.00004 -0.00208 -0.00047 -0.00247 1.92814 A27 1.88363 0.00002 -0.00024 -0.00005 -0.00030 1.88333 A28 1.98014 0.00004 0.00019 0.00005 0.00021 1.98034 A29 1.83904 -0.00006 0.00043 -0.00126 -0.00082 1.83822 A30 1.81091 0.00000 -0.00036 0.00032 -0.00005 1.81087 A31 1.86580 -0.00017 0.00043 -0.00079 -0.00036 1.86544 A32 1.89427 0.00007 0.00024 0.00037 0.00062 1.89489 A33 1.93688 0.00011 0.00091 0.00003 0.00094 1.93782 A34 1.94131 0.00003 -0.00057 -0.00008 -0.00066 1.94066 A35 1.95818 0.00001 -0.00057 0.00062 0.00005 1.95823 A36 1.86731 -0.00004 -0.00041 -0.00014 -0.00055 1.86676 A37 2.18108 0.00055 -0.00301 0.00056 -0.00246 2.17862 A38 1.85956 -0.00023 -0.00191 -0.00004 -0.00195 1.85761 A39 1.88245 -0.00005 0.00033 -0.00069 -0.00035 1.88210 A40 1.89120 0.00011 0.00005 -0.00051 -0.00046 1.89075 A41 2.00362 -0.00012 -0.00242 0.00062 -0.00167 2.00196 A42 1.88846 0.00004 0.00112 -0.00014 0.00099 1.88944 A43 2.02636 -0.00017 -0.00191 -0.00237 -0.00429 2.02207 A44 1.80384 0.00008 0.00332 0.00056 0.00389 1.80773 A45 1.79217 0.00024 0.00279 0.00245 0.00525 1.79742 A46 1.98629 0.00004 -0.00102 0.00057 -0.00045 1.98585 A47 1.98870 0.00017 0.00014 0.00123 0.00139 1.99008 A48 1.84305 -0.00037 -0.00293 -0.00242 -0.00535 1.83771 A49 1.88585 -0.00015 -0.00563 -0.00048 -0.00612 1.87973 A50 1.89989 0.00018 -0.00286 0.00124 -0.00162 1.89826 D1 -3.06175 -0.00011 -0.00171 -0.00223 -0.00391 -3.06566 D2 -0.89587 -0.00008 -0.00218 -0.00104 -0.00326 -0.89913 D3 1.15981 -0.00005 -0.00194 -0.00180 -0.00375 1.15606 D4 -1.01579 -0.00006 -0.00098 -0.00094 -0.00191 -1.01771 D5 1.15009 -0.00003 -0.00145 0.00025 -0.00126 1.14883 D6 -3.07742 0.00000 -0.00121 -0.00051 -0.00175 -3.07917 D7 1.13062 -0.00001 -0.00142 -0.00173 -0.00311 1.12750 D8 -2.98669 0.00002 -0.00190 -0.00054 -0.00246 -2.98915 D9 -0.93100 0.00005 -0.00166 -0.00130 -0.00295 -0.93396 D10 -2.82971 -0.00012 -0.00808 -0.00671 -0.01476 -2.84447 D11 1.35477 -0.00010 -0.00881 -0.00614 -0.01498 1.33979 D12 -0.73445 -0.00015 -0.00917 -0.00710 -0.01626 -0.75071 D13 1.08507 0.00007 0.00584 0.00083 0.00671 1.09178 D14 -3.13086 0.00006 0.00730 0.00164 0.00895 -3.12191 D15 -1.05428 0.00003 0.00732 0.00204 0.00937 -1.04492 D16 0.91999 -0.00001 -0.00289 0.00104 -0.00182 0.91817 D17 -1.14875 0.00016 -0.00144 0.00153 0.00011 -1.14864 D18 2.98335 0.00004 -0.00167 0.00103 -0.00060 2.98275 D19 -1.26498 -0.00008 -0.00391 0.00028 -0.00364 -1.26863 D20 2.94946 0.00008 -0.00245 0.00077 -0.00171 2.94775 D21 0.79838 -0.00003 -0.00269 0.00027 -0.00243 0.79596 D22 2.96585 -0.00000 -0.00298 0.00119 -0.00179 2.96406 D23 0.89711 0.00016 -0.00153 0.00169 0.00015 0.89725 D24 -1.25397 0.00005 -0.00176 0.00119 -0.00057 -1.25454 D25 -1.28498 0.00014 0.00321 -0.00550 -0.00230 -1.28728 D26 0.84860 0.00018 0.00249 -0.00455 -0.00197 0.84662 D27 2.92931 0.00008 0.00258 -0.00538 -0.00287 2.92644 D28 -0.87431 -0.00002 0.00118 0.00004 0.00119 -0.87313 D29 1.22612 0.00002 0.00006 -0.00005 -0.00002 1.22610 D30 -2.99550 -0.00003 0.00008 -0.00044 -0.00038 -2.99588 D31 1.25459 0.00003 0.00077 0.00012 0.00089 1.25548 D32 -2.92816 0.00007 -0.00036 0.00002 -0.00032 -2.92848 D33 -0.86659 0.00002 -0.00033 -0.00036 -0.00069 -0.86728 D34 -2.93822 -0.00002 0.00042 -0.00017 0.00024 -2.93798 D35 -0.83778 0.00002 -0.00071 -0.00026 -0.00096 -0.83875 D36 1.22378 -0.00003 -0.00068 -0.00064 -0.00133 1.22245 D37 -1.13779 0.00003 0.00071 0.00283 0.00357 -1.13422 D38 3.03193 0.00004 0.00076 0.00312 0.00385 3.03578 D39 0.98027 0.00010 0.00081 0.00350 0.00431 0.98458 D40 -1.39788 0.00001 0.00237 -0.00138 0.00099 -1.39688 D41 0.87051 0.00005 0.00241 -0.00064 0.00179 0.87231 D42 2.84056 0.00005 0.00083 -0.00052 0.00032 2.84088 D43 2.84231 -0.00005 0.00168 -0.00087 0.00080 2.84311 D44 -1.17249 -0.00001 0.00173 -0.00013 0.00160 -1.17088 D45 0.79756 -0.00001 0.00015 -0.00001 0.00013 0.79769 D46 0.71372 0.00002 0.00252 -0.00094 0.00157 0.71529 D47 2.98211 0.00007 0.00256 -0.00020 0.00237 2.98448 D48 -1.33103 0.00006 0.00098 -0.00009 0.00090 -1.33013 D49 -2.99526 0.00023 -0.01574 0.00717 -0.00862 -3.00388 D50 -0.87446 0.00029 -0.01572 0.00710 -0.00856 -0.88302 D51 1.24653 0.00024 -0.01565 0.00738 -0.00829 1.23825 D52 -2.83017 0.00001 0.00109 -0.00235 -0.00125 -2.83142 D53 -0.73459 -0.00001 0.00078 -0.00269 -0.00189 -0.73648 D54 1.31258 0.00005 0.00096 -0.00262 -0.00164 1.31094 D55 1.20915 0.00000 0.00207 -0.00288 -0.00082 1.20833 D56 -2.97846 -0.00002 0.00177 -0.00322 -0.00146 -2.97992 D57 -0.93128 0.00004 0.00194 -0.00315 -0.00122 -0.93250 D58 -0.76021 0.00001 0.00217 -0.00255 -0.00038 -0.76059 D59 1.33537 -0.00001 0.00186 -0.00289 -0.00103 1.33434 D60 -2.90065 0.00005 0.00204 -0.00282 -0.00078 -2.90143 D61 -0.98509 -0.00009 -0.00552 -0.00036 -0.00591 -0.99100 D62 1.29579 -0.00005 -0.00453 0.00101 -0.00352 1.29226 D63 -3.00109 -0.00009 -0.00414 -0.00027 -0.00442 -3.00551 D64 -2.76878 0.00011 0.02907 0.01576 0.04483 -2.72394 D65 1.44928 0.00011 0.02884 0.01583 0.04467 1.49395 D66 -0.64169 0.00014 0.03014 0.01565 0.04579 -0.59591 D67 2.33493 0.00031 0.00537 0.00940 0.01478 2.34970 D68 0.14753 0.00031 0.00534 0.00975 0.01511 0.16264 D69 -1.76668 0.00061 0.00649 0.01136 0.01784 -1.74884 D70 2.43826 -0.00022 -0.03785 -0.00991 -0.04775 2.39051 D71 0.22526 -0.00009 -0.03720 -0.00769 -0.04489 0.18036 D72 -1.96884 -0.00006 -0.03456 -0.00784 -0.04241 -2.01125 D73 -2.31961 0.00013 0.03901 0.00841 0.04741 -2.27220 D74 -0.11356 0.00019 0.03869 0.00795 0.04666 -0.06691 D75 2.07905 0.00008 0.03534 0.00769 0.04302 2.12207 Item Value Threshold Converged? Maximum Force 0.002447 0.002500 YES RMS Force 0.000273 0.001667 YES Maximum Displacement 0.082061 0.010000 NO RMS Displacement 0.013054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535940 0.000000 3 C 2.497474 1.549616 0.000000 4 C 2.873924 2.540657 1.538003 0.000000 5 C 2.394813 2.938182 2.559647 1.541858 0.000000 6 C 3.091843 3.851993 3.312917 2.593206 1.533019 7 O 1.414121 2.399257 3.742419 4.159346 3.590334 8 O 2.460548 1.406354 2.444374 3.077207 3.609460 9 O 2.978409 2.470769 1.427396 2.372266 3.011734 10 O 3.512157 2.951434 2.359674 1.433755 2.446244 11 O 1.413983 2.437461 2.876965 2.442429 1.430197 12 O 3.801895 4.887155 4.608617 3.763121 2.373157 13 P 2.679914 3.939147 5.162067 5.435581 4.518420 14 O 3.827756 4.825982 6.175867 6.686480 5.905922 15 O 2.835483 4.295405 5.138147 5.286425 4.155138 16 O 3.490708 4.759632 5.898214 5.799133 4.716045 17 H 1.095049 2.167420 2.762365 3.254539 2.674186 18 H 2.145431 1.098026 2.175416 3.480760 3.899577 19 H 3.440649 2.160314 1.098160 2.149823 3.481877 20 H 3.830244 3.480787 2.157421 1.099040 2.174469 21 H 3.273076 3.835374 3.469091 2.150646 1.098404 22 H 3.986096 4.452548 3.544026 2.703742 2.154623 23 H 2.807883 3.585742 3.174336 2.984255 2.180201 24 H 2.716865 1.925007 2.495627 2.620147 3.189426 25 H 3.372007 2.668138 1.955942 3.222147 3.898438 26 H 4.038039 3.759510 3.215298 1.967748 2.538168 27 H 4.262367 5.415013 5.163659 4.504971 3.187951 28 H 3.660042 5.034532 5.889100 6.149406 5.053320 29 H 4.352578 5.544101 6.770662 6.731660 5.682196 6 7 8 9 10 6 C 0.000000 7 O 4.301630 0.000000 8 O 4.846956 2.794614 0.000000 9 O 3.059430 4.287270 3.691629 0.000000 10 O 3.814342 4.505232 2.784619 3.582831 0.000000 11 O 2.478246 2.269285 2.969954 3.509289 2.945290 12 O 1.420268 4.706914 5.758451 4.438049 4.750738 13 P 4.884372 1.607868 4.390125 5.459525 5.885824 14 O 6.216202 2.616092 5.206842 6.398626 7.113907 15 O 4.003364 2.537858 5.131518 5.063983 6.070697 16 O 5.265583 2.521114 4.890732 6.412736 5.995632 17 H 2.787141 2.056793 3.381709 2.675871 4.218507 18 H 4.574242 2.679626 2.015258 2.667738 3.959302 19 H 4.307333 4.535965 2.584916 2.095377 2.479392 20 H 2.717600 5.176996 4.081248 2.519876 2.087916 21 H 2.108687 4.265270 4.225545 4.031869 2.571342 22 H 1.102588 5.285432 5.429223 3.138976 3.959789 23 H 1.094813 4.007329 4.794846 2.573961 4.316972 24 H 4.595051 3.210276 0.975504 3.870692 1.986008 25 H 3.935985 4.510563 3.879131 0.969701 4.281624 26 H 3.893475 4.968592 3.553604 4.312602 0.970227 27 H 1.953032 5.100491 6.413476 4.756867 5.603426 28 H 4.742203 3.267929 5.915872 5.667982 6.989777 29 H 6.224114 3.223806 5.574215 7.295895 6.861158 11 12 13 14 15 11 O 0.000000 12 O 2.937480 0.000000 13 P 3.203198 4.879790 0.000000 14 O 4.599230 6.253528 1.478329 0.000000 15 O 3.191313 3.832817 1.622073 2.598165 0.000000 16 O 3.384007 4.954226 1.613902 2.594757 2.572301 17 H 2.071357 3.528047 2.844187 3.880774 2.449696 18 H 3.358450 5.631533 4.101104 4.684976 4.495081 19 H 3.823493 5.622041 6.047574 6.968755 6.165220 20 H 3.380193 3.940530 6.382529 7.640239 6.044135 21 H 1.999749 2.425230 5.065246 6.514675 4.750866 22 H 3.397135 2.089263 5.964883 7.275150 5.069148 23 H 2.719320 2.095402 4.539246 5.725013 3.540356 24 H 2.733075 5.449886 4.740687 5.737904 5.390653 25 H 4.186355 5.271892 5.682356 6.426680 5.372108 26 H 3.152230 4.606377 6.206809 7.520348 6.338469 27 H 3.635695 0.967552 5.064349 6.328473 3.769941 28 H 4.144983 4.526388 2.128992 2.557552 0.971303 29 H 4.336402 5.863297 2.134561 2.565639 3.216056 16 17 18 19 20 16 O 0.000000 17 H 3.921909 0.000000 18 H 5.195158 2.431462 0.000000 19 H 6.763536 3.786731 2.563936 0.000000 20 H 6.764177 4.002383 4.293907 2.531560 0.000000 21 H 4.917971 3.663611 4.864254 4.248950 2.590588 22 H 6.349247 3.675703 5.157161 4.379638 2.366356 23 H 5.240925 2.151995 4.075947 4.216360 3.181789 24 H 4.973943 3.697969 2.808188 2.635988 3.626660 25 H 6.804083 3.005885 2.459461 2.318141 3.404127 26 H 6.087109 4.743061 4.815390 3.418984 2.406112 27 H 5.278739 3.762093 6.025492 6.204926 4.620696 28 H 3.161953 3.133077 5.070851 6.902034 6.863777 29 H 0.971244 4.766976 5.885909 7.597286 7.714573 21 22 23 24 25 21 H 0.000000 22 H 2.534537 0.000000 23 H 3.029971 1.765917 0.000000 24 H 3.602648 5.111402 4.763881 0.000000 25 H 4.943273 4.049836 3.293700 4.260150 0.000000 26 H 2.234094 3.994401 4.602274 2.659337 5.096345 27 H 3.376984 2.501755 2.212894 6.208663 5.505587 28 H 5.675115 5.762187 4.157063 6.258064 5.868808 29 H 5.859442 7.311639 6.166113 5.710168 7.628594 26 27 28 29 26 H 0.000000 27 H 5.526058 0.000000 28 H 7.287699 4.287043 0.000000 29 H 6.950901 6.136207 3.587956 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071590 -0.439510 0.301219 2 6 0 -0.916102 -1.595051 0.520989 3 6 0 -2.320699 -0.987324 0.764070 4 6 0 -2.691301 -0.005301 -0.360091 5 6 0 -1.577300 1.025578 -0.631415 6 6 0 -1.532140 2.203459 0.348739 7 8 0 1.338304 -0.978898 -0.021635 8 8 0 -0.932824 -2.524552 -0.534275 9 8 0 -2.380772 -0.241832 1.979839 10 8 0 -2.909368 -0.826032 -1.515297 11 8 0 -0.316673 0.369365 -0.791631 12 8 0 -0.763619 3.225324 -0.269589 13 15 0 2.726194 -0.170371 0.051056 14 8 0 3.853817 -0.881357 0.690136 15 8 0 2.321689 1.214491 0.792443 16 8 0 2.991923 0.233057 -1.488852 17 1 0 0.151997 0.158592 1.214970 18 1 0 -0.598566 -2.145323 1.416552 19 1 0 -3.053044 -1.805606 0.757845 20 1 0 -3.618033 0.515266 -0.080686 21 1 0 -1.765089 1.474457 -1.616166 22 1 0 -2.564229 2.541193 0.539601 23 1 0 -1.113166 1.896671 1.312564 24 1 0 -1.399260 -2.093252 -1.274564 25 1 0 -2.245690 -0.860247 2.714438 26 1 0 -3.023917 -0.245952 -2.284535 27 1 0 -0.402214 3.794654 0.424246 28 1 0 3.013612 1.413457 1.444428 29 1 0 3.900585 -0.015986 -1.724704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7128451 0.3400317 0.2865706 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1494.3316819748 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84274759 A.U. after 10 cycles Convg = 0.7864D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002288569 RMS 0.000251773 Step number 20 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 1.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00246 0.00551 0.00704 0.00977 Eigenvalues --- 0.01173 0.01299 0.01335 0.01829 0.02306 Eigenvalues --- 0.03132 0.03592 0.04371 0.04602 0.04859 Eigenvalues --- 0.05013 0.05343 0.05383 0.05496 0.05692 Eigenvalues --- 0.05929 0.06121 0.06279 0.06616 0.06821 Eigenvalues --- 0.07126 0.07356 0.07664 0.09870 0.10909 Eigenvalues --- 0.11078 0.11954 0.13538 0.14260 0.14596 Eigenvalues --- 0.15066 0.15579 0.16004 0.16028 0.16173 Eigenvalues --- 0.16305 0.16694 0.16793 0.17463 0.19192 Eigenvalues --- 0.20315 0.20906 0.21567 0.22191 0.22570 Eigenvalues --- 0.24358 0.25266 0.26329 0.26611 0.27519 Eigenvalues --- 0.27871 0.30569 0.34187 0.34374 0.34445 Eigenvalues --- 0.34499 0.34671 0.34803 0.35195 0.37469 Eigenvalues --- 0.38749 0.41289 0.41784 0.42056 0.44089 Eigenvalues --- 0.50449 0.51370 0.51547 0.51690 0.52243 Eigenvalues --- 0.59984 0.75979 0.77026 0.87188 0.98814 Eigenvalues --- 1.023751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.326 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.19396 -0.82470 -0.68116 0.09341 0.46567 DIIS coeff's: -0.14970 -0.12200 0.04829 -0.04864 0.00625 DIIS coeff's: -0.07748 0.01593 0.08018 Cosine: 0.741 > 0.500 Length: 1.510 GDIIS step was calculated using 13 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02580220 RMS(Int)= 0.00051154 Iteration 2 RMS(Cart)= 0.00064682 RMS(Int)= 0.00002827 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002827 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90251 -0.00010 -0.00145 0.00009 -0.00137 2.90114 R2 2.67230 -0.00031 -0.00020 -0.00010 -0.00030 2.67200 R3 2.67204 -0.00015 -0.00174 0.00077 -0.00097 2.67107 R4 2.06934 0.00009 0.00070 -0.00025 0.00045 2.06979 R5 2.92835 -0.00024 0.00069 -0.00018 0.00051 2.92886 R6 2.65762 0.00005 -0.00080 0.00044 -0.00036 2.65727 R7 2.07497 0.00011 0.00026 0.00022 0.00048 2.07545 R8 2.90640 -0.00032 0.00002 0.00021 0.00023 2.90664 R9 2.69739 -0.00007 0.00065 -0.00036 0.00028 2.69767 R10 2.07522 0.00004 -0.00012 0.00020 0.00009 2.07531 R11 2.91369 -0.00020 -0.00005 -0.00044 -0.00047 2.91322 R12 2.70941 0.00026 0.00048 0.00011 0.00059 2.71000 R13 2.07688 0.00001 -0.00033 0.00025 -0.00008 2.07681 R14 2.89699 -0.00015 -0.00005 -0.00034 -0.00039 2.89660 R15 2.70268 -0.00006 0.00167 0.00029 0.00196 2.70464 R16 2.07568 0.00006 -0.00049 0.00027 -0.00023 2.07546 R17 2.68392 0.00017 0.00058 0.00023 0.00082 2.68474 R18 2.08359 -0.00005 -0.00017 -0.00022 -0.00038 2.08321 R19 2.06890 0.00005 -0.00031 -0.00032 -0.00063 2.06827 R20 3.03843 -0.00229 0.00168 -0.00160 0.00008 3.03851 R21 1.84344 0.00004 0.00027 -0.00016 0.00011 1.84355 R22 1.83247 -0.00002 0.00011 0.00005 0.00015 1.83262 R23 1.83346 -0.00008 -0.00015 0.00013 -0.00002 1.83345 R24 1.82841 -0.00005 -0.00057 -0.00009 -0.00066 1.82775 R25 2.79364 0.00030 0.00003 -0.00034 -0.00031 2.79333 R26 3.06527 0.00087 0.00370 0.00128 0.00499 3.07026 R27 3.04983 -0.00056 0.00161 -0.00035 0.00126 3.05109 R28 1.83550 0.00035 0.00063 -0.00035 0.00028 1.83578 R29 1.83539 0.00018 -0.00009 -0.00034 -0.00044 1.83495 A1 1.89835 0.00002 0.00218 0.00047 0.00263 1.90098 A2 1.94377 -0.00002 -0.00235 0.00026 -0.00207 1.94170 A3 1.91637 0.00005 -0.00157 -0.00056 -0.00214 1.91423 A4 1.86263 -0.00004 0.00142 0.00117 0.00258 1.86521 A5 1.91035 -0.00007 -0.00116 -0.00113 -0.00229 1.90806 A6 1.93119 0.00005 0.00160 -0.00018 0.00143 1.93261 A7 1.88627 0.00003 -0.00215 -0.00065 -0.00274 1.88353 A8 1.97961 -0.00015 -0.00196 0.00024 -0.00177 1.97784 A9 1.88364 0.00006 0.00183 0.00031 0.00209 1.88573 A10 1.94564 0.00005 0.00068 0.00022 0.00105 1.94669 A11 1.90787 -0.00016 -0.00082 -0.00002 -0.00079 1.90708 A12 1.85898 0.00016 0.00240 -0.00010 0.00230 1.86128 A13 1.93282 -0.00008 0.00084 0.00032 0.00121 1.93403 A14 1.95690 -0.00002 0.00044 -0.00057 -0.00013 1.95677 A15 1.88742 0.00006 0.00052 -0.00009 0.00042 1.88783 A16 1.85349 0.00008 -0.00174 0.00080 -0.00096 1.85252 A17 1.88698 -0.00005 0.00016 -0.00007 0.00008 1.88705 A18 1.94543 0.00000 -0.00024 -0.00036 -0.00061 1.94482 A19 1.96213 0.00007 0.00005 0.00058 0.00067 1.96280 A20 1.83389 -0.00027 -0.00020 0.00019 -0.00003 1.83386 A21 1.89631 0.00006 -0.00067 0.00005 -0.00062 1.89569 A22 1.92926 0.00021 -0.00003 0.00018 0.00013 1.92939 A23 1.91483 -0.00010 0.00030 -0.00002 0.00026 1.91509 A24 1.92594 0.00001 0.00052 -0.00100 -0.00046 1.92548 A25 2.00698 -0.00013 0.00230 0.00086 0.00314 2.01012 A26 1.92814 0.00006 -0.00073 -0.00057 -0.00123 1.92691 A27 1.88333 0.00008 0.00003 0.00032 0.00033 1.88367 A28 1.98034 0.00003 -0.00122 -0.00032 -0.00158 1.97877 A29 1.83822 0.00003 0.00025 -0.00056 -0.00031 1.83791 A30 1.81087 -0.00006 -0.00085 0.00025 -0.00060 1.81027 A31 1.86544 0.00003 0.00024 0.00037 0.00060 1.86604 A32 1.89489 0.00002 0.00157 -0.00045 0.00113 1.89602 A33 1.93782 0.00002 0.00056 0.00025 0.00082 1.93864 A34 1.94066 -0.00003 -0.00123 -0.00061 -0.00184 1.93882 A35 1.95823 -0.00003 -0.00024 0.00020 -0.00004 1.95818 A36 1.86676 0.00000 -0.00083 0.00020 -0.00063 1.86613 A37 2.17862 0.00043 -0.00341 -0.00074 -0.00415 2.17447 A38 1.85761 0.00025 -0.00006 0.00065 0.00059 1.85820 A39 1.88210 0.00003 0.00031 -0.00021 0.00010 1.88220 A40 1.89075 0.00021 -0.00013 0.00045 0.00032 1.89106 A41 2.00196 -0.00011 -0.00306 0.00105 -0.00192 2.00003 A42 1.88944 0.00010 0.00115 0.00054 0.00170 1.89114 A43 2.02207 -0.00017 -0.00717 -0.00225 -0.00944 2.01263 A44 1.80773 -0.00010 0.00375 0.00042 0.00421 1.81194 A45 1.79742 0.00022 0.00685 0.00299 0.00986 1.80727 A46 1.98585 0.00021 0.00103 0.00059 0.00169 1.98753 A47 1.99008 0.00020 0.00349 0.00065 0.00419 1.99427 A48 1.83771 -0.00040 -0.00785 -0.00230 -0.01011 1.82759 A49 1.87973 0.00013 -0.00622 0.00053 -0.00569 1.87404 A50 1.89826 0.00024 -0.00094 0.00103 0.00010 1.89836 D1 -3.06566 -0.00009 -0.00922 -0.00144 -0.01062 -3.07628 D2 -0.89913 -0.00011 -0.01101 -0.00147 -0.01251 -0.91164 D3 1.15606 0.00004 -0.00809 -0.00124 -0.00934 1.14673 D4 -1.01771 -0.00014 -0.00752 0.00043 -0.00706 -1.02477 D5 1.14883 -0.00016 -0.00930 0.00041 -0.00895 1.13987 D6 -3.07917 -0.00001 -0.00638 0.00063 -0.00578 -3.08495 D7 1.12750 -0.00006 -0.00819 -0.00001 -0.00815 1.11935 D8 -2.98915 -0.00007 -0.00997 -0.00004 -0.01005 -2.99919 D9 -0.93396 0.00008 -0.00705 0.00019 -0.00687 -0.94083 D10 -2.84447 -0.00012 -0.02405 -0.00816 -0.03219 -2.87666 D11 1.33979 -0.00008 -0.02323 -0.00939 -0.03264 1.30715 D12 -0.75071 -0.00008 -0.02534 -0.00924 -0.03457 -0.78528 D13 1.09178 -0.00004 0.00993 -0.00075 0.00919 1.10097 D14 -3.12191 -0.00005 0.01211 0.00068 0.01279 -3.10912 D15 -1.04492 -0.00013 0.01246 -0.00008 0.01237 -1.03255 D16 0.91817 0.00008 0.00060 0.00042 0.00104 0.91921 D17 -1.14864 0.00005 0.00194 -0.00043 0.00153 -1.14711 D18 2.98275 0.00002 0.00159 0.00047 0.00209 2.98484 D19 -1.26863 0.00022 0.00413 0.00042 0.00453 -1.26410 D20 2.94775 0.00018 0.00548 -0.00043 0.00502 2.95277 D21 0.79596 0.00015 0.00513 0.00047 0.00558 0.80153 D22 2.96406 0.00009 0.00115 0.00042 0.00156 2.96562 D23 0.89725 0.00005 0.00249 -0.00043 0.00205 0.89930 D24 -1.25454 0.00002 0.00215 0.00047 0.00261 -1.25193 D25 -1.28728 0.00025 -0.02043 -0.00587 -0.02626 -1.31354 D26 0.84662 0.00022 -0.02410 -0.00637 -0.03038 0.81625 D27 2.92644 0.00015 -0.02286 -0.00632 -0.02932 2.89712 D28 -0.87313 -0.00001 0.00389 -0.00068 0.00318 -0.86994 D29 1.22610 0.00012 0.00373 -0.00003 0.00370 1.22980 D30 -2.99588 0.00002 0.00393 -0.00107 0.00284 -2.99304 D31 1.25548 -0.00003 0.00382 -0.00069 0.00312 1.25860 D32 -2.92848 0.00010 0.00367 -0.00004 0.00364 -2.92484 D33 -0.86728 0.00000 0.00386 -0.00107 0.00278 -0.86450 D34 -2.93798 -0.00001 0.00266 -0.00072 0.00193 -2.93605 D35 -0.83875 0.00012 0.00250 -0.00007 0.00244 -0.83630 D36 1.22245 0.00002 0.00270 -0.00110 0.00159 1.22404 D37 -1.13422 0.00000 0.00645 0.00479 0.01125 -1.12296 D38 3.03578 0.00006 0.00626 0.00421 0.01047 3.04624 D39 0.98458 0.00006 0.00726 0.00401 0.01127 0.99585 D40 -1.39688 -0.00000 -0.00215 -0.00072 -0.00287 -1.39975 D41 0.87231 -0.00001 -0.00254 -0.00094 -0.00347 0.86884 D42 2.84088 -0.00002 -0.00386 -0.00075 -0.00462 2.83626 D43 2.84311 0.00014 -0.00191 -0.00143 -0.00335 2.83977 D44 -1.17088 0.00013 -0.00230 -0.00166 -0.00394 -1.17483 D45 0.79769 0.00013 -0.00361 -0.00147 -0.00509 0.79260 D46 0.71529 0.00006 -0.00274 -0.00028 -0.00303 0.71226 D47 2.98448 0.00005 -0.00313 -0.00050 -0.00363 2.98085 D48 -1.33013 0.00004 -0.00445 -0.00032 -0.00477 -1.33490 D49 -3.00388 0.00027 -0.00995 0.01190 0.00192 -3.00196 D50 -0.88302 0.00031 -0.01007 0.01280 0.00277 -0.88025 D51 1.23825 0.00034 -0.00933 0.01222 0.00289 1.24113 D52 -2.83142 -0.00000 -0.00599 -0.00158 -0.00756 -2.83898 D53 -0.73648 -0.00002 -0.00647 -0.00233 -0.00879 -0.74528 D54 1.31094 0.00001 -0.00619 -0.00222 -0.00840 1.30253 D55 1.20833 -0.00000 -0.00596 -0.00125 -0.00721 1.20112 D56 -2.97992 -0.00002 -0.00644 -0.00201 -0.00845 -2.98837 D57 -0.93250 0.00001 -0.00615 -0.00189 -0.00805 -0.94055 D58 -0.76059 0.00004 -0.00450 -0.00107 -0.00557 -0.76616 D59 1.33434 0.00002 -0.00498 -0.00183 -0.00680 1.32754 D60 -2.90143 0.00005 -0.00469 -0.00171 -0.00641 -2.90784 D61 -0.99100 0.00010 -0.00444 0.00153 -0.00294 -0.99394 D62 1.29226 0.00001 -0.00297 0.00194 -0.00103 1.29123 D63 -3.00551 0.00002 -0.00371 0.00128 -0.00246 -3.00797 D64 -2.72394 0.00015 0.05558 0.02529 0.08087 -2.64307 D65 1.49395 0.00013 0.05422 0.02595 0.08017 1.57411 D66 -0.59591 0.00017 0.05629 0.02598 0.08226 -0.51364 D67 2.34970 0.00041 0.02782 0.01652 0.04434 2.39405 D68 0.16264 0.00034 0.02811 0.01687 0.04501 0.20765 D69 -1.74884 0.00073 0.03300 0.01821 0.05118 -1.69766 D70 2.39051 -0.00009 -0.04919 -0.01074 -0.05991 2.33060 D71 0.18036 0.00007 -0.04352 -0.00859 -0.05213 0.12823 D72 -2.01125 -0.00003 -0.04301 -0.00810 -0.05111 -2.06236 D73 -2.27220 -0.00003 0.04522 0.00995 0.05511 -2.21709 D74 -0.06691 0.00004 0.04327 0.00969 0.05301 -0.01390 D75 2.12207 0.00014 0.04122 0.00916 0.05039 2.17246 Item Value Threshold Converged? Maximum Force 0.002289 0.002500 YES RMS Force 0.000252 0.001667 YES Maximum Displacement 0.165122 0.010000 NO RMS Displacement 0.025747 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535215 0.000000 3 C 2.494624 1.549888 0.000000 4 C 2.872612 2.542048 1.538127 0.000000 5 C 2.393782 2.938875 2.560115 1.541607 0.000000 6 C 3.088361 3.854675 3.317944 2.595414 1.532812 7 O 1.413963 2.400786 3.742182 4.163025 3.591406 8 O 2.458347 1.406165 2.445323 3.077034 3.604916 9 O 2.974240 2.471013 1.427547 2.371628 3.013366 10 O 3.516122 2.955442 2.359993 1.434069 2.446399 11 O 1.413471 2.434715 2.874893 2.442013 1.431234 12 O 3.793325 4.884617 4.611345 3.766224 2.373855 13 P 2.676918 3.943314 5.158836 5.423667 4.497475 14 O 3.831382 4.840662 6.187279 6.685055 5.892686 15 O 2.842895 4.304029 5.138425 5.282536 4.147928 16 O 3.472565 4.749753 5.872269 5.757376 4.659944 17 H 1.095287 2.165394 2.753157 3.245483 2.668508 18 H 2.146544 1.098283 2.175264 3.481804 3.901565 19 H 3.438754 2.160898 1.098206 2.150023 3.482046 20 H 3.827063 3.481365 2.157039 1.099000 2.174411 21 H 3.272111 3.834685 3.468904 2.150590 1.098285 22 H 3.986504 4.462157 3.557452 2.711277 2.155130 23 H 2.806696 3.589602 3.177428 2.983521 2.180357 24 H 2.727252 1.925285 2.485160 2.613025 3.189263 25 H 3.360693 2.663371 1.956200 3.222273 3.897177 26 H 4.041322 3.762503 3.215600 1.968231 2.537575 27 H 4.203506 5.374873 5.148564 4.501759 3.173723 28 H 3.649702 5.021318 5.871152 6.135592 5.043826 29 H 4.324884 5.517654 6.733195 6.677291 5.619800 6 7 8 9 10 6 C 0.000000 7 O 4.293937 0.000000 8 O 4.844517 2.800919 0.000000 9 O 3.067258 4.280911 3.692748 0.000000 10 O 3.815503 4.519073 2.787624 3.582343 0.000000 11 O 2.477644 2.270919 2.960360 3.509032 2.946936 12 O 1.420701 4.690896 5.749298 4.444385 4.752492 13 P 4.855001 1.607911 4.393540 5.454595 5.881227 14 O 6.198806 2.608245 5.215952 6.413056 7.115329 15 O 3.981598 2.544175 5.140525 5.058737 6.075566 16 O 5.197376 2.531526 4.884812 6.383257 5.964749 17 H 2.778818 2.055213 3.379740 2.663629 4.215506 18 H 4.579279 2.678986 2.016976 2.668129 3.962212 19 H 4.312574 4.538307 2.588747 2.095122 2.478662 20 H 2.720096 5.177907 4.082065 2.517184 2.087831 21 H 2.108186 4.267966 4.218237 4.033672 2.569726 22 H 1.102386 5.281867 5.434211 3.155982 3.964030 23 H 1.094482 4.000065 4.794921 2.578510 4.317408 24 H 4.595535 3.237660 0.975562 3.862529 1.979900 25 H 3.940393 4.494691 3.878475 0.969783 4.282547 26 H 3.892762 4.982221 3.554233 4.312318 0.970219 27 H 1.954296 5.019553 6.366779 4.751608 5.596373 28 H 4.722524 3.252096 5.905349 5.643667 6.984956 29 H 6.161889 3.213513 5.539404 7.264859 6.806933 11 12 13 14 15 11 O 0.000000 12 O 2.933165 0.000000 13 P 3.184207 4.833143 0.000000 14 O 4.583320 6.213500 1.478165 0.000000 15 O 3.193728 3.797842 1.624712 2.601708 0.000000 16 O 3.336991 4.864279 1.614567 2.598704 2.564959 17 H 2.072092 3.518332 2.849040 3.898761 2.459286 18 H 3.357695 5.631064 4.115907 4.714897 4.508912 19 H 3.821131 5.625535 6.048549 6.985185 6.167743 20 H 3.380058 3.947073 6.367338 7.637548 6.034432 21 H 2.000086 2.427903 5.039688 6.492547 4.743084 22 H 3.397997 2.088198 5.938210 7.262523 5.046481 23 H 2.721889 2.095494 4.519619 5.720716 3.523310 24 H 2.738126 5.449786 4.757958 5.757535 5.413675 25 H 4.180323 5.273165 5.674234 6.440190 5.360493 26 H 3.153717 4.607447 6.196700 7.513510 6.340591 27 H 3.590013 0.967202 4.944876 6.214762 3.654937 28 H 4.142401 4.504822 2.127451 2.552773 0.971451 29 H 4.278988 5.783383 2.135067 2.570371 3.228626 16 17 18 19 20 16 O 0.000000 17 H 3.907586 0.000000 18 H 5.200127 2.433452 0.000000 19 H 6.743812 3.778541 2.563001 0.000000 20 H 6.716531 3.989525 4.293652 2.531868 0.000000 21 H 4.852876 3.659308 4.864814 4.248248 2.592691 22 H 6.280335 3.669324 5.169477 4.394087 2.375079 23 H 5.188479 2.145461 4.082631 4.219274 3.178055 24 H 4.980333 3.703017 2.807480 2.620388 3.617936 25 H 6.776272 2.986889 2.453396 2.321736 3.404729 26 H 6.047328 4.739739 4.817778 3.418736 2.407303 27 H 5.122388 3.701655 5.984180 6.194967 4.637282 28 H 3.173335 3.123700 5.057533 6.884520 6.845162 29 H 0.971014 4.755784 5.877959 7.562107 7.657584 21 22 23 24 25 21 H 0.000000 22 H 2.531929 0.000000 23 H 3.030176 1.765078 0.000000 24 H 3.601158 5.113812 4.766009 0.000000 25 H 4.942706 4.066209 3.294203 4.249960 0.000000 26 H 2.231762 3.994634 4.601178 2.656169 5.097191 27 H 3.374723 2.531661 2.196215 6.177590 5.489919 28 H 5.670576 5.740112 4.136335 6.265405 5.833142 29 H 5.784102 7.247378 6.123962 5.685976 7.599674 26 27 28 29 26 H 0.000000 27 H 5.524022 0.000000 28 H 7.284697 4.188156 0.000000 29 H 6.886658 5.994824 3.628073 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065731 -0.451939 0.307702 2 6 0 -0.934954 -1.596964 0.518493 3 6 0 -2.331913 -0.970856 0.760664 4 6 0 -2.687947 0.020958 -0.359772 5 6 0 -1.559084 1.035810 -0.628657 6 6 0 -1.494039 2.213253 0.350582 7 8 0 1.331815 -1.000596 -0.001004 8 8 0 -0.959126 -2.517821 -0.543927 9 8 0 -2.384351 -0.228778 1.979048 10 8 0 -2.919967 -0.792332 -1.517908 11 8 0 -0.307687 0.359672 -0.787628 12 8 0 -0.700794 3.218853 -0.264172 13 15 0 2.716514 -0.184718 0.047251 14 8 0 3.854141 -0.905850 0.656139 15 8 0 2.327441 1.195065 0.811783 16 8 0 2.952837 0.250550 -1.489474 17 1 0 0.142503 0.144032 1.223441 18 1 0 -0.628537 -2.156269 1.412647 19 1 0 -3.075633 -1.778840 0.750646 20 1 0 -3.606585 0.554096 -0.077518 21 1 0 -1.738111 1.487480 -1.613630 22 1 0 -2.518976 2.574538 0.535607 23 1 0 -1.087579 1.899347 1.317093 24 1 0 -1.440490 -2.085243 -1.273918 25 1 0 -2.249052 -0.849973 2.711367 26 1 0 -3.024300 -0.208135 -2.285471 27 1 0 -0.271950 3.736152 0.431511 28 1 0 3.009533 1.356270 1.484450 29 1 0 3.840229 -0.034349 -1.761938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7140492 0.3415507 0.2878561 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1495.5745872216 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84285564 A.U. after 11 cycles Convg = 0.5796D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001742747 RMS 0.000260211 Step number 21 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.67D+00 RLast= 2.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00246 0.00533 0.00595 0.00953 Eigenvalues --- 0.01133 0.01273 0.01333 0.02074 0.02327 Eigenvalues --- 0.03135 0.03517 0.04273 0.04540 0.04853 Eigenvalues --- 0.05018 0.05347 0.05378 0.05474 0.05821 Eigenvalues --- 0.05925 0.06126 0.06295 0.06631 0.06814 Eigenvalues --- 0.07140 0.07357 0.07680 0.09974 0.10946 Eigenvalues --- 0.11086 0.11926 0.13578 0.14229 0.14617 Eigenvalues --- 0.15037 0.15606 0.16006 0.16096 0.16169 Eigenvalues --- 0.16306 0.16678 0.16946 0.17537 0.19204 Eigenvalues --- 0.20236 0.20734 0.21681 0.22393 0.23469 Eigenvalues --- 0.24195 0.25237 0.26305 0.26610 0.27593 Eigenvalues --- 0.28003 0.30388 0.34185 0.34375 0.34441 Eigenvalues --- 0.34513 0.34674 0.34772 0.35196 0.37457 Eigenvalues --- 0.39053 0.41275 0.41703 0.42043 0.44095 Eigenvalues --- 0.51330 0.51422 0.51548 0.51824 0.54984 Eigenvalues --- 0.63848 0.76899 0.80700 0.85943 0.98312 Eigenvalues --- 1.020961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.493 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.23167 4.05630 -2.56005 -1.63290 0.35768 DIIS coeff's: 1.42468 -0.77633 -0.04353 -0.00670 -0.18944 DIIS coeff's: 0.24777 -0.10915 Cosine: 0.524 > 0.500 Length: 1.228 GDIIS step was calculated using 12 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.04081221 RMS(Int)= 0.00132254 Iteration 2 RMS(Cart)= 0.00163378 RMS(Int)= 0.00005846 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00005845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005845 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90114 0.00010 -0.00284 0.00033 -0.00251 2.89862 R2 2.67200 -0.00024 -0.00045 -0.00024 -0.00069 2.67132 R3 2.67107 -0.00015 -0.00290 0.00142 -0.00150 2.66958 R4 2.06979 0.00005 0.00115 -0.00031 0.00084 2.07063 R5 2.92886 -0.00027 0.00142 -0.00051 0.00091 2.92977 R6 2.65727 0.00021 -0.00124 0.00053 -0.00070 2.65657 R7 2.07545 0.00001 0.00013 0.00053 0.00067 2.07612 R8 2.90664 -0.00038 -0.00050 0.00081 0.00034 2.90698 R9 2.69767 -0.00018 0.00133 -0.00079 0.00054 2.69821 R10 2.07531 0.00005 -0.00038 0.00047 0.00010 2.07541 R11 2.91322 -0.00009 -0.00035 -0.00087 -0.00120 2.91201 R12 2.71000 0.00019 0.00133 0.00025 0.00158 2.71158 R13 2.07681 0.00005 -0.00088 0.00062 -0.00026 2.07655 R14 2.89660 -0.00007 -0.00045 -0.00061 -0.00106 2.89554 R15 2.70464 -0.00057 0.00338 0.00041 0.00379 2.70843 R16 2.07546 0.00012 -0.00104 0.00070 -0.00034 2.07511 R17 2.68474 -0.00000 0.00144 0.00022 0.00166 2.68639 R18 2.08321 -0.00003 -0.00044 -0.00035 -0.00079 2.08242 R19 2.06827 0.00006 -0.00054 -0.00053 -0.00107 2.06720 R20 3.03851 -0.00174 0.00237 -0.00342 -0.00105 3.03746 R21 1.84355 0.00009 0.00007 0.00022 0.00029 1.84383 R22 1.83262 -0.00005 0.00019 0.00004 0.00023 1.83285 R23 1.83345 -0.00010 -0.00032 0.00037 0.00005 1.83349 R24 1.82775 -0.00004 -0.00086 -0.00025 -0.00111 1.82664 R25 2.79333 0.00022 0.00017 -0.00057 -0.00040 2.79293 R26 3.07026 -0.00035 0.00605 0.00325 0.00930 3.07956 R27 3.05109 -0.00130 0.00305 -0.00054 0.00252 3.05361 R28 1.83578 0.00035 0.00049 0.00001 0.00050 1.83628 R29 1.83495 0.00040 -0.00064 -0.00019 -0.00083 1.83412 A1 1.90098 0.00009 0.00381 0.00034 0.00423 1.90521 A2 1.94170 -0.00002 -0.00464 0.00085 -0.00402 1.93768 A3 1.91423 0.00014 -0.00303 -0.00041 -0.00340 1.91082 A4 1.86521 -0.00018 0.00261 0.00183 0.00453 1.86974 A5 1.90806 -0.00005 -0.00151 -0.00239 -0.00392 1.90414 A6 1.93261 0.00002 0.00300 -0.00024 0.00279 1.93540 A7 1.88353 -0.00001 -0.00259 -0.00191 -0.00465 1.87889 A8 1.97784 -0.00003 -0.00291 0.00054 -0.00234 1.97550 A9 1.88573 0.00004 0.00327 0.00048 0.00378 1.88951 A10 1.94669 0.00004 0.00059 0.00091 0.00154 1.94824 A11 1.90708 -0.00014 -0.00124 -0.00021 -0.00138 1.90570 A12 1.86128 0.00009 0.00307 0.00020 0.00324 1.86453 A13 1.93403 -0.00018 0.00101 0.00082 0.00172 1.93575 A14 1.95677 -0.00005 0.00132 -0.00126 0.00010 1.95687 A15 1.88783 0.00013 0.00075 -0.00016 0.00063 1.88846 A16 1.85252 0.00019 -0.00310 0.00089 -0.00218 1.85034 A17 1.88705 -0.00008 0.00058 -0.00004 0.00057 1.88762 A18 1.94482 -0.00001 -0.00060 -0.00018 -0.00082 1.94400 A19 1.96280 0.00009 0.00038 0.00081 0.00104 1.96385 A20 1.83386 -0.00045 -0.00032 0.00048 0.00022 1.83408 A21 1.89569 0.00009 -0.00088 0.00017 -0.00066 1.89503 A22 1.92939 0.00035 -0.00058 0.00043 -0.00014 1.92925 A23 1.91509 -0.00013 0.00066 0.00001 0.00070 1.91579 A24 1.92548 0.00004 0.00074 -0.00196 -0.00125 1.92423 A25 2.01012 -0.00028 0.00449 0.00163 0.00613 2.01625 A26 1.92691 0.00019 -0.00142 -0.00145 -0.00299 1.92392 A27 1.88367 0.00009 -0.00056 0.00124 0.00070 1.88437 A28 1.97877 -0.00001 -0.00115 -0.00117 -0.00223 1.97654 A29 1.83791 0.00013 -0.00066 -0.00050 -0.00121 1.83670 A30 1.81027 -0.00010 -0.00124 0.00035 -0.00088 1.80939 A31 1.86604 0.00021 -0.00035 0.00047 0.00012 1.86616 A32 1.89602 0.00000 0.00322 -0.00123 0.00199 1.89800 A33 1.93864 -0.00014 0.00039 0.00143 0.00182 1.94046 A34 1.93882 -0.00011 -0.00137 -0.00141 -0.00279 1.93603 A35 1.95818 -0.00003 -0.00036 0.00037 0.00001 1.95820 A36 1.86613 0.00007 -0.00136 0.00030 -0.00107 1.86506 A37 2.17447 0.00018 -0.00455 -0.00137 -0.00592 2.16855 A38 1.85820 0.00026 -0.00033 0.00076 0.00043 1.85863 A39 1.88220 0.00003 0.00065 -0.00071 -0.00006 1.88214 A40 1.89106 0.00027 -0.00146 0.00203 0.00057 1.89163 A41 2.00003 -0.00009 -0.00500 0.00149 -0.00377 1.99627 A42 1.89114 0.00017 0.00122 0.00153 0.00274 1.89389 A43 2.01263 0.00015 -0.01030 -0.00552 -0.01589 1.99674 A44 1.81194 -0.00032 0.00683 0.00045 0.00745 1.81939 A45 1.80727 -0.00001 0.01096 0.00531 0.01637 1.82364 A46 1.98753 0.00019 0.00044 0.00224 0.00277 1.99030 A47 1.99427 0.00002 0.00494 0.00233 0.00735 2.00162 A48 1.82759 -0.00008 -0.01255 -0.00475 -0.01727 1.81032 A49 1.87404 0.00032 -0.01099 0.00087 -0.01013 1.86391 A50 1.89836 0.00013 -0.00156 0.00194 0.00038 1.89874 D1 -3.07628 -0.00004 -0.01556 -0.00240 -0.01794 -3.09422 D2 -0.91164 -0.00002 -0.01869 -0.00227 -0.02095 -0.93259 D3 1.14673 0.00011 -0.01447 -0.00138 -0.01582 1.13091 D4 -1.02477 -0.00022 -0.01275 0.00055 -0.01216 -1.03693 D5 1.13987 -0.00019 -0.01588 0.00069 -0.01517 1.12470 D6 -3.08495 -0.00007 -0.01165 0.00158 -0.01004 -3.09498 D7 1.11935 -0.00012 -0.01422 0.00055 -0.01368 1.10567 D8 -2.99919 -0.00009 -0.01735 0.00068 -0.01669 -3.01588 D9 -0.94083 0.00004 -0.01313 0.00157 -0.01156 -0.95239 D10 -2.87666 -0.00016 -0.03472 -0.01732 -0.05209 -2.92875 D11 1.30715 -0.00007 -0.03274 -0.01957 -0.05226 1.25489 D12 -0.78528 0.00004 -0.03701 -0.01903 -0.05604 -0.84132 D13 1.10097 -0.00011 0.01725 -0.00047 0.01672 1.11769 D14 -3.10912 -0.00012 0.02084 0.00154 0.02235 -3.08677 D15 -1.03255 -0.00029 0.02225 -0.00037 0.02191 -1.01064 D16 0.91921 0.00018 0.00111 0.00079 0.00185 0.92106 D17 -1.14711 0.00010 0.00347 -0.00006 0.00339 -1.14373 D18 2.98484 0.00005 0.00284 0.00111 0.00392 2.98876 D19 -1.26410 0.00020 0.00624 0.00084 0.00706 -1.25704 D20 2.95277 0.00012 0.00860 -0.00001 0.00860 2.96136 D21 0.80153 0.00007 0.00797 0.00116 0.00913 0.81066 D22 2.96562 0.00014 0.00285 0.00017 0.00300 2.96862 D23 0.89930 0.00006 0.00521 -0.00067 0.00454 0.90384 D24 -1.25193 0.00002 0.00458 0.00050 0.00508 -1.24686 D25 -1.31354 0.00046 -0.02026 -0.01376 -0.03392 -1.34747 D26 0.81625 0.00046 -0.02531 -0.01518 -0.04057 0.77568 D27 2.89712 0.00037 -0.02456 -0.01479 -0.03936 2.85776 D28 -0.86994 -0.00001 0.00637 -0.00195 0.00445 -0.86550 D29 1.22980 0.00018 0.00564 -0.00067 0.00500 1.23480 D30 -2.99304 0.00004 0.00591 -0.00260 0.00335 -2.98969 D31 1.25860 -0.00006 0.00665 -0.00244 0.00419 1.26279 D32 -2.92484 0.00013 0.00592 -0.00116 0.00474 -2.92010 D33 -0.86450 -0.00001 0.00619 -0.00310 0.00309 -0.86140 D34 -2.93605 -0.00001 0.00453 -0.00219 0.00234 -2.93370 D35 -0.83630 0.00018 0.00380 -0.00091 0.00289 -0.83341 D36 1.22404 0.00004 0.00407 -0.00285 0.00124 1.22528 D37 -1.12296 -0.00008 0.00938 0.01027 0.01957 -1.10339 D38 3.04624 0.00005 0.00933 0.00942 0.01882 3.06507 D39 0.99585 0.00005 0.01084 0.00903 0.01987 1.01572 D40 -1.39975 0.00002 -0.00428 0.00066 -0.00360 -1.40336 D41 0.86884 -0.00006 -0.00321 -0.00090 -0.00413 0.86471 D42 2.83626 -0.00003 -0.00574 -0.00056 -0.00630 2.82996 D43 2.83977 0.00030 -0.00374 -0.00074 -0.00445 2.83532 D44 -1.17483 0.00021 -0.00267 -0.00230 -0.00498 -1.17980 D45 0.79260 0.00025 -0.00520 -0.00196 -0.00715 0.78545 D46 0.71226 0.00011 -0.00470 0.00142 -0.00326 0.70900 D47 2.98085 0.00002 -0.00364 -0.00014 -0.00379 2.97707 D48 -1.33490 0.00005 -0.00616 0.00021 -0.00596 -1.34086 D49 -3.00196 0.00028 -0.01264 0.02378 0.01120 -2.99076 D50 -0.88025 0.00031 -0.01268 0.02528 0.01251 -0.86774 D51 1.24113 0.00041 -0.01185 0.02427 0.01246 1.25360 D52 -2.83898 0.00001 -0.00519 -0.00508 -0.01029 -2.84927 D53 -0.74528 -0.00000 -0.00528 -0.00717 -0.01246 -0.75774 D54 1.30253 -0.00000 -0.00476 -0.00672 -0.01150 1.29103 D55 1.20112 0.00001 -0.00617 -0.00340 -0.00955 1.19157 D56 -2.98837 -0.00001 -0.00626 -0.00549 -0.01172 -3.00009 D57 -0.94055 -0.00001 -0.00574 -0.00504 -0.01076 -0.95131 D58 -0.76616 0.00005 -0.00378 -0.00296 -0.00674 -0.77291 D59 1.32754 0.00004 -0.00387 -0.00505 -0.00891 1.31862 D60 -2.90784 0.00004 -0.00335 -0.00460 -0.00795 -2.91578 D61 -0.99394 0.00023 -0.00888 0.00196 -0.00681 -1.00076 D62 1.29123 0.00000 -0.00485 0.00192 -0.00288 1.28835 D63 -3.00797 0.00009 -0.00688 0.00100 -0.00583 -3.01380 D64 -2.64307 0.00030 0.07657 0.05110 0.12766 -2.51541 D65 1.57411 0.00023 0.07365 0.05308 0.12675 1.70086 D66 -0.51364 0.00025 0.07660 0.05342 0.13002 -0.38362 D67 2.39405 0.00061 0.03219 0.03791 0.07019 2.46424 D68 0.20765 0.00052 0.03288 0.03822 0.07119 0.27884 D69 -1.69766 0.00072 0.04046 0.04139 0.08167 -1.61599 D70 2.33060 0.00015 -0.07769 -0.02279 -0.10041 2.23020 D71 0.12823 0.00008 -0.06997 -0.01756 -0.08752 0.04071 D72 -2.06236 -0.00000 -0.06743 -0.01848 -0.08599 -2.14835 D73 -2.21709 -0.00020 0.07237 0.02091 0.09303 -2.12407 D74 -0.01390 -0.00001 0.07028 0.01930 0.08974 0.07584 D75 2.17246 0.00019 0.06495 0.02014 0.08518 2.25764 Item Value Threshold Converged? Maximum Force 0.001743 0.002500 YES RMS Force 0.000260 0.001667 YES Maximum Displacement 0.269072 0.010000 NO RMS Displacement 0.040688 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533884 0.000000 3 C 2.489718 1.550368 0.000000 4 C 2.869987 2.544096 1.538306 0.000000 5 C 2.391913 2.939922 2.560624 1.540971 0.000000 6 C 3.081905 3.858622 3.326008 2.599440 1.532251 7 O 1.413600 2.403000 3.741331 4.168408 3.593066 8 O 2.455027 1.405794 2.446708 3.076504 3.597886 9 O 2.966995 2.471737 1.427831 2.370053 3.014652 10 O 3.521527 2.961495 2.360991 1.434905 2.446424 11 O 1.412680 2.429618 2.871012 2.440566 1.433242 12 O 3.779875 4.880661 4.615727 3.770620 2.374190 13 P 2.671955 3.948368 5.152530 5.403587 4.464060 14 O 3.835281 4.860060 6.201747 6.679505 5.869776 15 O 2.858887 4.322048 5.143883 5.280206 4.139778 16 O 3.443593 4.731490 5.828938 5.689400 4.571188 17 H 1.095731 2.162063 2.737698 3.230015 2.658560 18 H 2.148459 1.098635 2.174925 3.483264 3.904696 19 H 3.435408 2.161824 1.098257 2.150643 3.482333 20 H 3.821876 3.482340 2.156603 1.098862 2.174262 21 H 3.270645 3.833903 3.468621 2.150427 1.098103 22 H 3.985558 4.476339 3.577945 2.723782 2.155804 23 H 2.803572 3.596218 3.184206 2.984360 2.180738 24 H 2.740105 1.925364 2.471499 2.603750 3.188140 25 H 3.340644 2.655299 1.956499 3.221934 3.893238 26 H 4.040847 3.763714 3.216023 1.969369 2.533219 27 H 4.107710 5.308415 5.122243 4.491609 3.145612 28 H 3.632611 4.999750 5.843328 6.113940 5.029128 29 H 4.275211 5.466384 6.664756 6.581920 5.514584 6 7 8 9 10 6 C 0.000000 7 O 4.280201 0.000000 8 O 4.840392 2.811842 0.000000 9 O 3.078657 4.269767 3.694665 0.000000 10 O 3.817748 4.540374 2.791804 3.581788 0.000000 11 O 2.477008 2.273801 2.944151 3.507981 2.947619 12 O 1.421578 4.665104 5.734371 4.454127 4.753932 13 P 4.807745 1.607356 4.396773 5.446108 5.871382 14 O 6.168897 2.594428 5.225839 6.433054 7.112988 15 O 3.949892 2.555048 5.157833 5.056134 6.085391 16 O 5.089348 2.548378 4.871701 6.334898 5.912070 17 H 2.764061 2.052444 3.376701 2.642940 4.209568 18 H 4.587095 2.677766 2.019299 2.669537 3.966461 19 H 4.321181 4.541696 2.594766 2.094837 2.478803 20 H 2.725801 5.179030 4.082853 2.513018 2.087570 21 H 2.106638 4.272847 4.207442 4.035190 2.567276 22 H 1.101968 5.274147 5.441458 3.180206 3.971996 23 H 1.093913 3.985787 4.795408 2.587207 4.319639 24 H 4.595373 3.276271 0.975715 3.851753 1.972801 25 H 3.945219 4.466708 3.877199 0.969904 4.284557 26 H 3.890189 4.997385 3.550947 4.311975 0.970243 27 H 1.956474 4.887034 6.287224 4.743962 5.577394 28 H 4.692637 3.222650 5.886950 5.607024 6.975738 29 H 6.059293 3.193865 5.472248 7.208801 6.708339 11 12 13 14 15 11 O 0.000000 12 O 2.926887 0.000000 13 P 3.154272 4.760395 0.000000 14 O 4.556677 6.150237 1.477953 0.000000 15 O 3.201171 3.745508 1.629633 2.608077 0.000000 16 O 3.263167 4.723954 1.615899 2.605807 2.552699 17 H 2.073691 3.503616 2.858060 3.927120 2.481132 18 H 3.356124 5.631013 4.138144 4.758490 4.536129 19 H 3.816761 5.631090 6.048500 7.006929 6.176555 20 H 3.379555 3.957702 6.342752 7.630665 6.023903 21 H 2.000982 2.429529 4.999131 6.455883 4.732665 22 H 3.399534 2.086681 5.894456 7.238938 5.012705 23 H 2.725938 2.095829 4.486523 5.710350 3.498319 24 H 2.741043 5.446800 4.777422 5.779145 5.447614 25 H 4.168974 5.273761 5.658810 6.456641 5.346114 26 H 3.148537 4.604334 6.171823 7.491984 6.339725 27 H 3.512830 0.966615 4.754823 6.034443 3.476383 28 H 4.138251 4.474331 2.124858 2.547574 0.971715 29 H 4.181410 5.656397 2.136226 2.582194 3.248862 16 17 18 19 20 16 O 0.000000 17 H 3.885764 0.000000 18 H 5.205290 2.437126 0.000000 19 H 6.709588 3.764656 2.561002 0.000000 20 H 6.639782 3.968606 4.293396 2.532407 0.000000 21 H 4.750430 3.651665 4.865969 4.247565 2.595484 22 H 6.170613 3.656457 5.187725 4.416579 2.390974 23 H 5.103874 2.132979 4.093927 4.225977 3.175958 24 H 4.980210 3.707970 2.805972 2.601024 3.606503 25 H 6.728688 2.953815 2.443702 2.328149 3.406091 26 H 5.973859 4.729312 4.818411 3.420611 2.412057 27 H 4.873728 3.608009 5.918257 6.176063 4.659877 28 H 3.191465 3.110718 5.036634 6.857044 6.817447 29 H 0.970575 4.735260 5.856944 7.495969 7.559055 21 22 23 24 25 21 H 0.000000 22 H 2.527906 0.000000 23 H 3.029920 1.763585 0.000000 24 H 3.598368 5.118082 4.768963 0.000000 25 H 4.940025 4.088575 3.294663 4.236150 0.000000 26 H 2.224586 3.996925 4.598720 2.648473 5.098783 27 H 3.361498 2.578264 2.175149 6.119791 5.464841 28 H 5.663027 5.706084 4.103567 6.270018 5.776491 29 H 5.658332 7.140779 6.052471 5.628410 7.545570 26 27 28 29 26 H 0.000000 27 H 5.508350 0.000000 28 H 7.272685 4.040330 0.000000 29 H 6.765106 5.770066 3.693825 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056043 -0.470527 0.318485 2 6 0 -0.963517 -1.599700 0.514101 3 6 0 -2.348517 -0.946017 0.755171 4 6 0 -2.681727 0.061016 -0.358938 5 6 0 -1.531060 1.051447 -0.622762 6 6 0 -1.434314 2.226807 0.355482 7 8 0 1.321553 -1.032288 0.033571 8 8 0 -0.998335 -2.506224 -0.559798 9 8 0 -2.389857 -0.209198 1.977501 10 8 0 -2.933672 -0.739523 -1.522817 11 8 0 -0.294676 0.344020 -0.781139 12 8 0 -0.605070 3.206548 -0.255537 13 15 0 2.700395 -0.206256 0.041162 14 8 0 3.851346 -0.944340 0.602314 15 8 0 2.340120 1.168009 0.839475 16 8 0 2.890133 0.277685 -1.488847 17 1 0 0.125588 0.122287 1.237377 18 1 0 -0.674959 -2.173460 1.405467 19 1 0 -3.109135 -1.738085 0.739161 20 1 0 -3.588289 0.612235 -0.072930 21 1 0 -1.696563 1.508433 -1.607446 22 1 0 -2.446795 2.623701 0.533497 23 1 0 -1.045466 1.902878 1.325284 24 1 0 -1.497329 -2.069025 -1.275257 25 1 0 -2.251951 -0.834377 2.706094 26 1 0 -3.014543 -0.149213 -2.288563 27 1 0 -0.076659 3.633466 0.432117 28 1 0 3.002384 1.265388 1.543856 29 1 0 3.734018 -0.066055 -1.823088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7160706 0.3440483 0.2899828 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1497.6764170882 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84298274 A.U. after 12 cycles Convg = 0.5268D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002705423 RMS 0.000457853 Step number 22 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00246 0.00560 0.00625 0.00947 Eigenvalues --- 0.01117 0.01280 0.01333 0.02108 0.02328 Eigenvalues --- 0.03135 0.03564 0.04264 0.04536 0.04850 Eigenvalues --- 0.05022 0.05333 0.05393 0.05475 0.05819 Eigenvalues --- 0.05916 0.06121 0.06320 0.06612 0.06793 Eigenvalues --- 0.07149 0.07382 0.07695 0.09967 0.10950 Eigenvalues --- 0.11097 0.11859 0.13603 0.14198 0.14639 Eigenvalues --- 0.14958 0.15615 0.16006 0.16080 0.16201 Eigenvalues --- 0.16325 0.16706 0.16997 0.17535 0.19203 Eigenvalues --- 0.20094 0.20636 0.21759 0.22357 0.23476 Eigenvalues --- 0.24774 0.25275 0.26297 0.26635 0.27585 Eigenvalues --- 0.28279 0.30386 0.34181 0.34375 0.34441 Eigenvalues --- 0.34519 0.34674 0.34757 0.35197 0.37446 Eigenvalues --- 0.38906 0.41289 0.41716 0.42047 0.44073 Eigenvalues --- 0.51309 0.51443 0.51549 0.51835 0.55056 Eigenvalues --- 0.64459 0.76898 0.80617 0.86385 0.98416 Eigenvalues --- 1.022051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.694 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.83307 0.16693 Cosine: 0.995 > 0.970 Length: 0.926 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.03537939 RMS(Int)= 0.00125192 Iteration 2 RMS(Cart)= 0.00133216 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89862 0.00050 0.00042 -0.00124 -0.00081 2.89781 R2 2.67132 0.00006 0.00011 -0.00050 -0.00039 2.67093 R3 2.66958 -0.00018 0.00025 -0.00106 -0.00081 2.66877 R4 2.07063 -0.00005 -0.00014 0.00060 0.00046 2.07110 R5 2.92977 -0.00029 -0.00015 0.00089 0.00074 2.93051 R6 2.65657 0.00050 0.00012 -0.00085 -0.00074 2.65583 R7 2.07612 -0.00011 -0.00011 0.00019 0.00008 2.07620 R8 2.90698 -0.00044 -0.00006 0.00019 0.00013 2.90711 R9 2.69821 -0.00035 -0.00009 0.00028 0.00019 2.69840 R10 2.07541 0.00006 -0.00002 0.00003 0.00001 2.07542 R11 2.91201 0.00019 0.00020 -0.00109 -0.00089 2.91112 R12 2.71158 -0.00010 -0.00026 0.00129 0.00103 2.71260 R13 2.07655 0.00016 0.00004 -0.00008 -0.00004 2.07651 R14 2.89554 0.00027 0.00018 0.00016 0.00034 2.89588 R15 2.70843 -0.00140 -0.00063 0.00254 0.00191 2.71034 R16 2.07511 0.00018 0.00006 -0.00021 -0.00016 2.07496 R17 2.68639 -0.00035 -0.00028 0.00111 0.00083 2.68722 R18 2.08242 -0.00004 0.00013 -0.00089 -0.00076 2.08165 R19 2.06720 0.00011 0.00018 -0.00111 -0.00093 2.06626 R20 3.03746 -0.00050 0.00017 -0.00168 -0.00150 3.03596 R21 1.84383 0.00008 -0.00005 0.00053 0.00048 1.84432 R22 1.83285 -0.00008 -0.00004 0.00016 0.00012 1.83297 R23 1.83349 -0.00017 -0.00001 -0.00003 -0.00004 1.83345 R24 1.82664 0.00009 0.00019 -0.00094 -0.00076 1.82588 R25 2.79293 -0.00004 0.00007 -0.00047 -0.00040 2.79253 R26 3.07956 -0.00260 -0.00155 0.00696 0.00540 3.08496 R27 3.05361 -0.00271 -0.00042 0.00031 -0.00011 3.05350 R28 1.83628 0.00037 -0.00008 0.00056 0.00048 1.83675 R29 1.83412 0.00085 0.00014 -0.00034 -0.00020 1.83392 A1 1.90521 0.00029 -0.00071 0.00531 0.00460 1.90982 A2 1.93768 0.00002 0.00067 -0.00202 -0.00136 1.93633 A3 1.91082 0.00027 0.00057 -0.00262 -0.00205 1.90878 A4 1.86974 -0.00041 -0.00076 0.00324 0.00248 1.87221 A5 1.90414 -0.00008 0.00065 -0.00416 -0.00350 1.90064 A6 1.93540 -0.00010 -0.00046 0.00041 -0.00005 1.93535 A7 1.87889 -0.00010 0.00078 -0.00338 -0.00260 1.87628 A8 1.97550 0.00013 0.00039 0.00038 0.00077 1.97627 A9 1.88951 0.00000 -0.00063 0.00204 0.00141 1.89091 A10 1.94824 0.00006 -0.00026 0.00082 0.00056 1.94880 A11 1.90570 -0.00010 0.00023 -0.00047 -0.00024 1.90546 A12 1.86453 -0.00001 -0.00054 0.00071 0.00016 1.86469 A13 1.93575 -0.00032 -0.00029 0.00119 0.00091 1.93666 A14 1.95687 -0.00016 -0.00002 0.00019 0.00017 1.95704 A15 1.88846 0.00026 -0.00010 0.00059 0.00048 1.88894 A16 1.85034 0.00040 0.00036 -0.00145 -0.00109 1.84925 A17 1.88762 -0.00016 -0.00010 -0.00017 -0.00027 1.88736 A18 1.94400 -0.00004 0.00014 -0.00037 -0.00023 1.94376 A19 1.96385 0.00008 -0.00017 0.00123 0.00105 1.96490 A20 1.83408 -0.00070 -0.00004 -0.00043 -0.00046 1.83362 A21 1.89503 0.00012 0.00011 -0.00047 -0.00036 1.89467 A22 1.92925 0.00056 0.00002 -0.00022 -0.00019 1.92905 A23 1.91579 -0.00017 -0.00012 0.00081 0.00070 1.91649 A24 1.92423 0.00009 0.00021 -0.00104 -0.00083 1.92340 A25 2.01625 -0.00054 -0.00102 0.00530 0.00428 2.02053 A26 1.92392 0.00047 0.00050 -0.00203 -0.00154 1.92238 A27 1.88437 0.00012 -0.00012 0.00108 0.00096 1.88533 A28 1.97654 -0.00016 0.00037 -0.00384 -0.00346 1.97308 A29 1.83670 0.00030 0.00020 -0.00049 -0.00030 1.83641 A30 1.80939 -0.00015 0.00015 -0.00024 -0.00009 1.80930 A31 1.86616 0.00092 -0.00002 0.00300 0.00298 1.86914 A32 1.89800 -0.00005 -0.00033 0.00306 0.00273 1.90074 A33 1.94046 -0.00050 -0.00030 -0.00015 -0.00046 1.94000 A34 1.93603 -0.00045 0.00047 -0.00469 -0.00423 1.93180 A35 1.95820 -0.00016 -0.00000 -0.00038 -0.00039 1.95781 A36 1.86506 0.00021 0.00018 -0.00081 -0.00063 1.86443 A37 2.16855 -0.00057 0.00099 -0.00635 -0.00536 2.16319 A38 1.85863 0.00036 -0.00007 -0.00155 -0.00162 1.85700 A39 1.88214 0.00009 0.00001 0.00023 0.00024 1.88238 A40 1.89163 0.00027 -0.00009 -0.00044 -0.00054 1.89109 A41 1.99627 -0.00007 0.00063 -0.00385 -0.00323 1.99304 A42 1.89389 0.00022 -0.00046 0.00307 0.00261 1.89650 A43 1.99674 0.00075 0.00265 -0.01217 -0.00953 1.98721 A44 1.81939 -0.00089 -0.00124 0.00475 0.00353 1.82292 A45 1.82364 -0.00032 -0.00273 0.01551 0.01279 1.83643 A46 1.99030 0.00025 -0.00046 0.00258 0.00211 1.99241 A47 2.00162 -0.00027 -0.00123 0.00561 0.00438 2.00600 A48 1.81032 0.00035 0.00288 -0.01571 -0.01283 1.79749 A49 1.86391 0.00087 0.00169 -0.00716 -0.00547 1.85844 A50 1.89874 -0.00003 -0.00006 -0.00068 -0.00074 1.89799 D1 -3.09422 0.00001 0.00299 -0.01429 -0.01130 -3.10552 D2 -0.93259 0.00010 0.00350 -0.01546 -0.01196 -0.94455 D3 1.13091 0.00017 0.00264 -0.01300 -0.01036 1.12055 D4 -1.03693 -0.00031 0.00203 -0.00824 -0.00621 -1.04314 D5 1.12470 -0.00021 0.00253 -0.00941 -0.00688 1.11783 D6 -3.09498 -0.00014 0.00168 -0.00695 -0.00527 -3.10026 D7 1.10567 -0.00023 0.00228 -0.01086 -0.00858 1.09710 D8 -3.01588 -0.00014 0.00279 -0.01203 -0.00924 -3.02512 D9 -0.95239 -0.00007 0.00193 -0.00957 -0.00764 -0.96002 D10 -2.92875 -0.00018 0.00869 -0.04496 -0.03626 -2.96501 D11 1.25489 -0.00013 0.00872 -0.04741 -0.03869 1.21621 D12 -0.84132 0.00027 0.00935 -0.04746 -0.03811 -0.87943 D13 1.11769 -0.00027 -0.00279 0.01233 0.00953 1.12723 D14 -3.08677 -0.00016 -0.00373 0.01960 0.01586 -3.07091 D15 -1.01064 -0.00055 -0.00366 0.01677 0.01311 -0.99754 D16 0.92106 0.00030 -0.00031 -0.00039 -0.00070 0.92036 D17 -1.14373 0.00012 -0.00057 0.00052 -0.00004 -1.14377 D18 2.98876 0.00009 -0.00065 0.00046 -0.00020 2.98856 D19 -1.25704 0.00017 -0.00118 0.00097 -0.00021 -1.25725 D20 2.96136 -0.00001 -0.00144 0.00188 0.00045 2.96181 D21 0.81066 -0.00005 -0.00152 0.00181 0.00029 0.81095 D22 2.96862 0.00020 -0.00050 -0.00010 -0.00060 2.96803 D23 0.90384 0.00002 -0.00076 0.00082 0.00006 0.90390 D24 -1.24686 -0.00001 -0.00085 0.00075 -0.00010 -1.24696 D25 -1.34747 0.00072 0.00566 -0.00995 -0.00428 -1.35175 D26 0.77568 0.00073 0.00677 -0.01348 -0.00671 0.76896 D27 2.85776 0.00065 0.00657 -0.01315 -0.00658 2.85118 D28 -0.86550 0.00002 -0.00074 0.00386 0.00312 -0.86238 D29 1.23480 0.00031 -0.00083 0.00401 0.00317 1.23797 D30 -2.98969 0.00011 -0.00056 0.00235 0.00180 -2.98790 D31 1.26279 -0.00011 -0.00070 0.00386 0.00316 1.26596 D32 -2.92010 0.00018 -0.00079 0.00401 0.00322 -2.91688 D33 -0.86140 -0.00003 -0.00052 0.00236 0.00184 -0.85956 D34 -2.93370 -0.00002 -0.00039 0.00256 0.00217 -2.93154 D35 -0.83341 0.00027 -0.00048 0.00270 0.00222 -0.83119 D36 1.22528 0.00007 -0.00021 0.00105 0.00085 1.22613 D37 -1.10339 -0.00021 -0.00327 0.01297 0.00970 -1.09369 D38 3.06507 0.00002 -0.00314 0.01234 0.00920 3.07427 D39 1.01572 -0.00001 -0.00332 0.01360 0.01028 1.02600 D40 -1.40336 0.00011 0.00060 0.00053 0.00114 -1.40222 D41 0.86471 -0.00016 0.00069 -0.00213 -0.00143 0.86327 D42 2.82996 -0.00003 0.00105 -0.00286 -0.00181 2.82815 D43 2.83532 0.00056 0.00074 0.00043 0.00117 2.83649 D44 -1.17980 0.00030 0.00083 -0.00223 -0.00140 -1.18120 D45 0.78545 0.00042 0.00119 -0.00296 -0.00177 0.78368 D46 0.70900 0.00019 0.00054 0.00133 0.00188 0.71088 D47 2.97707 -0.00007 0.00063 -0.00133 -0.00069 2.97637 D48 -1.34086 0.00005 0.00099 -0.00206 -0.00107 -1.34193 D49 -2.99076 0.00027 -0.00187 0.01867 0.01680 -2.97395 D50 -0.86774 0.00026 -0.00209 0.01977 0.01768 -0.85006 D51 1.25360 0.00048 -0.00208 0.01996 0.01788 1.27148 D52 -2.84927 0.00005 0.00172 -0.00722 -0.00551 -2.85478 D53 -0.75774 0.00001 0.00208 -0.00943 -0.00735 -0.76509 D54 1.29103 -0.00006 0.00192 -0.00863 -0.00671 1.28432 D55 1.19157 0.00002 0.00159 -0.00555 -0.00395 1.18761 D56 -3.00009 -0.00002 0.00196 -0.00776 -0.00580 -3.00589 D57 -0.95131 -0.00009 0.00180 -0.00696 -0.00516 -0.95647 D58 -0.77291 0.00010 0.00113 -0.00316 -0.00204 -0.77495 D59 1.31862 0.00006 0.00149 -0.00537 -0.00388 1.31474 D60 -2.91578 -0.00001 0.00133 -0.00457 -0.00324 -2.91903 D61 -1.00076 0.00048 0.00114 -0.00552 -0.00438 -1.00514 D62 1.28835 0.00001 0.00048 -0.00328 -0.00280 1.28555 D63 -3.01380 0.00021 0.00097 -0.00574 -0.00476 -3.01856 D64 -2.51541 0.00063 -0.02131 0.14895 0.12763 -2.38778 D65 1.70086 0.00039 -0.02116 0.14605 0.12490 1.82576 D66 -0.38362 0.00054 -0.02170 0.15054 0.12884 -0.25479 D67 2.46424 0.00076 -0.01172 0.06858 0.05688 2.52111 D68 0.27884 0.00062 -0.01188 0.06951 0.05763 0.33647 D69 -1.61599 0.00067 -0.01363 0.07946 0.06581 -1.55017 D70 2.23020 0.00055 0.01676 -0.10140 -0.08464 2.14556 D71 0.04071 0.00009 0.01461 -0.09112 -0.07650 -0.03579 D72 -2.14835 0.00002 0.01435 -0.08842 -0.07408 -2.22243 D73 -2.12407 -0.00056 -0.01553 0.09670 0.08113 -2.04294 D74 0.07584 -0.00001 -0.01498 0.09652 0.08156 0.15740 D75 2.25764 0.00040 -0.01422 0.09175 0.07755 2.33519 Item Value Threshold Converged? Maximum Force 0.002705 0.002500 NO RMS Force 0.000458 0.001667 YES Maximum Displacement 0.249253 0.010000 NO RMS Displacement 0.035334 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533453 0.000000 3 C 2.487316 1.550757 0.000000 4 C 2.867680 2.545268 1.538376 0.000000 5 C 2.389912 2.940656 2.561193 1.540500 0.000000 6 C 3.074608 3.858727 3.330140 2.602693 1.532432 7 O 1.413396 2.406396 3.742278 4.171647 3.593117 8 O 2.454961 1.405405 2.447187 3.078258 3.597237 9 O 2.964440 2.472287 1.427930 2.369220 3.016354 10 O 3.523126 2.964543 2.361053 1.435449 2.446306 11 O 1.412253 2.427781 2.869825 2.439683 1.434252 12 O 3.771773 4.879108 4.619456 3.775481 2.377295 13 P 2.667284 3.951882 5.147774 5.386674 4.437127 14 O 3.839361 4.876379 6.215119 6.674695 5.851309 15 O 2.869018 4.332747 5.146966 5.278714 4.135459 16 O 3.417962 4.716456 5.792717 5.631883 4.497037 17 H 1.095977 2.160365 2.728779 3.219054 2.650037 18 H 2.149160 1.098676 2.175122 3.484050 3.905835 19 H 3.433769 2.162530 1.098263 2.150509 3.482257 20 H 3.818543 3.482998 2.156382 1.098840 2.174344 21 H 3.269526 3.834679 3.469163 2.150675 1.098020 22 H 3.981797 4.482911 3.589625 2.733780 2.157689 23 H 2.795054 3.594606 3.186101 2.984615 2.180198 24 H 2.741128 1.924098 2.468122 2.603035 3.187037 25 H 3.332367 2.651718 1.956795 3.221768 3.892314 26 H 4.032156 3.759400 3.214767 1.969472 2.525709 27 H 4.014748 5.240154 5.091340 4.475831 3.114169 28 H 3.612653 4.974005 5.814945 6.092832 5.016031 29 H 4.226888 5.417708 6.600984 6.493978 5.419755 6 7 8 9 10 6 C 0.000000 7 O 4.267095 0.000000 8 O 4.839165 2.823008 0.000000 9 O 3.085093 4.264763 3.695117 0.000000 10 O 3.820338 4.552876 2.796204 3.581120 0.000000 11 O 2.475167 2.275370 2.939091 3.509505 2.947121 12 O 1.422017 4.647834 5.730920 4.460352 4.758297 13 P 4.769147 1.606560 4.400977 5.441860 5.859568 14 O 6.144668 2.585600 5.233787 6.454223 7.106473 15 O 3.926263 2.560196 5.171429 5.054426 6.091472 16 O 4.998652 2.560267 4.866855 6.295226 5.865475 17 H 2.748991 2.049956 3.376094 2.632546 4.203820 18 H 4.587703 2.678296 2.019117 2.669954 3.968944 19 H 4.326012 4.545508 2.596100 2.094765 2.477398 20 H 2.731739 5.179829 4.084787 2.510763 2.087438 21 H 2.106507 4.275752 4.206864 4.036732 2.567128 22 H 1.101564 5.265094 5.447957 3.192169 3.981024 23 H 1.093419 3.968396 4.792517 2.592374 4.320055 24 H 4.594207 3.291772 0.975971 3.848934 1.974894 25 H 3.947758 4.453880 3.875240 0.969967 4.285162 26 H 3.887761 4.997894 3.546537 4.311301 0.970221 27 H 1.958307 4.761712 6.211729 4.732825 5.552311 28 H 4.667374 3.193307 5.866836 5.573263 6.962482 29 H 5.968401 3.172324 5.414777 7.157416 6.614522 11 12 13 14 15 11 O 0.000000 12 O 2.925360 0.000000 13 P 3.130183 4.707837 0.000000 14 O 4.535100 6.104708 1.477742 0.000000 15 O 3.207961 3.712433 1.632493 2.612133 0.000000 16 O 3.202045 4.614328 1.615841 2.609222 2.541993 17 H 2.073474 3.491131 2.862445 3.950342 2.492136 18 H 3.355473 5.629448 4.153353 4.793305 4.549669 19 H 3.814599 5.635530 6.047995 7.025364 6.181667 20 H 3.379459 3.966319 6.323327 7.626257 6.017538 21 H 2.001704 2.433870 4.967048 6.426076 4.727891 22 H 3.400002 2.083782 5.857811 7.218555 4.986146 23 H 2.724526 2.095564 4.455017 5.698584 3.475004 24 H 2.737443 5.445434 4.776863 5.779386 5.461267 25 H 4.165587 5.274814 5.654514 6.481435 5.339080 26 H 3.136385 4.602539 6.140952 7.462453 6.332398 27 H 3.433789 0.966214 4.585241 5.873978 3.323594 28 H 4.132362 4.456376 2.123687 2.547544 0.971968 29 H 4.093093 5.554459 2.135582 2.591143 3.265557 16 17 18 19 20 16 O 0.000000 17 H 3.861632 0.000000 18 H 5.207174 2.439070 0.000000 19 H 6.680140 3.757131 2.561615 0.000000 20 H 6.575197 3.954988 4.293381 2.532286 0.000000 21 H 4.666436 3.644607 4.867046 4.247280 2.596767 22 H 6.078684 3.641933 5.194505 4.430372 2.404975 23 H 5.027483 2.116331 4.093090 4.228602 3.177652 24 H 4.964606 3.705746 2.804613 2.596673 3.605756 25 H 6.694820 2.938951 2.439121 2.331819 3.406555 26 H 5.902807 4.714989 4.814633 3.421295 2.418161 27 H 4.652616 3.518395 5.848105 6.151251 4.675391 28 H 3.207343 3.090564 5.006436 6.828230 6.793384 29 H 0.970469 4.708470 5.832363 7.432917 7.469004 21 22 23 24 25 21 H 0.000000 22 H 2.528058 0.000000 23 H 3.029407 1.762453 0.000000 24 H 3.597986 5.123781 4.765864 0.000000 25 H 4.939556 4.098768 3.294843 4.231777 0.000000 26 H 2.216478 4.003641 4.594141 2.642703 5.098872 27 H 3.341992 2.621342 2.159961 6.054770 5.441423 28 H 5.657451 5.676009 4.071015 6.255974 5.730762 29 H 5.547277 7.046565 5.983124 5.555829 7.501785 26 27 28 29 26 H 0.000000 27 H 5.483343 0.000000 28 H 7.252981 3.915627 0.000000 29 H 6.644399 5.567940 3.750798 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048668 -0.483626 0.325560 2 6 0 -0.986095 -1.599780 0.512495 3 6 0 -2.362116 -0.925145 0.749733 4 6 0 -2.675440 0.091605 -0.361414 5 6 0 -1.508322 1.063127 -0.620493 6 6 0 -1.386971 2.235014 0.359456 7 8 0 1.313460 -1.055147 0.058438 8 8 0 -1.029393 -2.501646 -0.564503 9 8 0 -2.397582 -0.191628 1.974347 10 8 0 -2.939087 -0.701073 -1.528746 11 8 0 -0.283674 0.333280 -0.777468 12 8 0 -0.534057 3.198892 -0.245201 13 15 0 2.687338 -0.222681 0.036189 14 8 0 3.849743 -0.973689 0.554383 15 8 0 2.349985 1.142191 0.865857 16 8 0 2.839389 0.304404 -1.483680 17 1 0 0.114012 0.109080 1.245123 18 1 0 -0.710715 -2.180868 1.403333 19 1 0 -3.135326 -1.704786 0.727701 20 1 0 -3.573586 0.656424 -0.075471 21 1 0 -1.662935 1.525099 -1.604528 22 1 0 -2.388689 2.657999 0.535775 23 1 0 -1.009381 1.900646 1.329605 24 1 0 -1.523711 -2.055327 -1.277923 25 1 0 -2.263881 -0.819811 2.701221 26 1 0 -2.992842 -0.108175 -2.294847 27 1 0 0.080836 3.529820 0.422604 28 1 0 2.989511 1.185943 1.596482 29 1 0 3.638014 -0.087669 -1.871347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7176281 0.3460938 0.2916659 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1499.5098016921 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84322465 A.U. after 12 cycles Convg = 0.5639D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003618347 RMS 0.000560726 Step number 23 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 3.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00150 0.00187 0.00430 0.00604 0.00751 Eigenvalues --- 0.01081 0.01093 0.01272 0.01384 0.02243 Eigenvalues --- 0.03068 0.03364 0.03740 0.04443 0.04837 Eigenvalues --- 0.04994 0.05304 0.05386 0.05410 0.05680 Eigenvalues --- 0.05882 0.06094 0.06317 0.06603 0.06781 Eigenvalues --- 0.07106 0.07373 0.07682 0.09646 0.10948 Eigenvalues --- 0.11045 0.11834 0.13512 0.14015 0.14624 Eigenvalues --- 0.14902 0.15213 0.15937 0.15985 0.16183 Eigenvalues --- 0.16214 0.16362 0.16759 0.17360 0.19119 Eigenvalues --- 0.19648 0.20555 0.21276 0.21781 0.22316 Eigenvalues --- 0.24014 0.25175 0.26069 0.26617 0.27500 Eigenvalues --- 0.27952 0.30127 0.34174 0.34374 0.34432 Eigenvalues --- 0.34493 0.34672 0.34722 0.35194 0.37392 Eigenvalues --- 0.38542 0.41281 0.41607 0.41925 0.43770 Eigenvalues --- 0.47719 0.51379 0.51539 0.51564 0.52039 Eigenvalues --- 0.59424 0.75363 0.76903 0.79502 0.97931 Eigenvalues --- 1.019951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.001505 Eigenvector: 1 R1 -0.00451 R2 0.00288 R3 -0.00187 R4 0.00038 R5 0.00241 R6 0.00185 R7 0.00049 R8 0.00363 R9 -0.00074 R10 0.00013 R11 -0.00013 R12 0.00073 R13 0.00033 R14 0.00399 R15 0.00184 R16 -0.00041 R17 -0.00020 R18 -0.00406 R19 -0.00169 R20 0.00965 R21 0.00055 R22 0.00002 R23 0.00047 R24 -0.00153 R25 -0.00266 R26 0.00716 R27 -0.00161 R28 -0.00012 R29 0.00021 A1 0.00916 A2 -0.00546 A3 -0.00551 A4 0.00775 A5 -0.00926 A6 0.00359 A7 -0.00925 A8 -0.00165 A9 0.00230 A10 0.00436 A11 -0.00070 A12 0.00508 A13 0.00152 A14 -0.00128 A15 0.00033 A16 0.00216 A17 -0.00210 A18 -0.00065 A19 0.00286 A20 -0.00067 A21 -0.00057 A22 0.00007 A23 -0.00206 A24 0.00044 A25 0.00840 A26 -0.00125 A27 0.00394 A28 -0.01230 A29 0.00297 A30 -0.00174 A31 0.01738 A32 0.00824 A33 -0.00352 A34 -0.01748 A35 -0.00132 A36 -0.00348 A37 -0.02623 A38 0.00520 A39 -0.00006 A40 0.00339 A41 -0.00428 A42 -0.00294 A43 -0.02925 A44 0.01171 A45 0.02891 A46 0.01280 A47 0.01422 A48 -0.03782 A49 0.00180 A50 0.00407 D1 -0.03574 D2 -0.03800 D3 -0.03113 D4 -0.02380 D5 -0.02607 D6 -0.01920 D7 -0.02664 D8 -0.02891 D9 -0.02204 D10 -0.11033 D11 -0.11355 D12 -0.11714 D13 0.02453 D14 0.03729 D15 0.03281 D16 0.00627 D17 0.00336 D18 0.00480 D19 0.01197 D20 0.00906 D21 0.01050 D22 0.00351 D23 0.00060 D24 0.00204 D25 -0.04659 D26 -0.05664 D27 -0.05183 D28 0.01012 D29 0.01137 D30 0.01126 D31 0.01080 D32 0.01205 D33 0.01194 D34 0.01012 D35 0.01137 D36 0.01126 D37 0.00536 D38 0.00284 D39 0.00441 D40 -0.00397 D41 -0.01518 D42 -0.01577 D43 -0.00500 D44 -0.01620 D45 -0.01679 D46 -0.00423 D47 -0.01543 D48 -0.01602 D49 -0.00297 D50 0.00009 D51 -0.00216 D52 -0.10034 D53 -0.10674 D54 -0.10800 D55 -0.09458 D56 -0.10097 D57 -0.10224 D58 -0.08844 D59 -0.09483 D60 -0.09609 D61 -0.00148 D62 -0.00154 D63 -0.00456 D64 0.44933 D65 0.43874 D66 0.45587 D67 0.14782 D68 0.14156 D69 0.16831 D70 -0.17738 D71 -0.15700 D72 -0.15550 D73 0.17989 D74 0.17404 D75 0.17125 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.03599 -1.03599 Cosine: 0.965 > 0.500 Length: 1.538 GDIIS step was calculated using 2 of the last 23 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.09158868 RMS(Int)= 0.03997388 Iteration 2 RMS(Cart)= 0.02713133 RMS(Int)= 0.01210784 Iteration 3 RMS(Cart)= 0.01150485 RMS(Int)= 0.00052743 Iteration 4 RMS(Cart)= 0.00051955 RMS(Int)= 0.00005092 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00005091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89781 0.00043 -0.00059 -0.00168 -0.00226 2.89554 R2 2.67093 0.00035 -0.00028 0.00403 0.00375 2.67468 R3 2.66877 -0.00016 -0.00058 0.00004 -0.00055 2.66822 R4 2.07110 -0.00013 0.00034 -0.00057 -0.00024 2.07086 R5 2.93051 -0.00029 0.00053 0.00170 0.00223 2.93274 R6 2.65583 0.00084 -0.00053 0.00219 0.00166 2.65749 R7 2.07620 -0.00009 0.00006 -0.00058 -0.00052 2.07567 R8 2.90711 -0.00034 0.00010 0.00340 0.00350 2.91061 R9 2.69840 -0.00041 0.00014 -0.00184 -0.00171 2.69669 R10 2.07542 0.00005 0.00001 0.00007 0.00008 2.07550 R11 2.91112 0.00028 -0.00064 -0.00060 -0.00125 2.90987 R12 2.71260 -0.00020 0.00074 0.00042 0.00117 2.71377 R13 2.07651 0.00019 -0.00003 0.00062 0.00059 2.07710 R14 2.89588 0.00042 0.00025 0.00657 0.00682 2.90269 R15 2.71034 -0.00161 0.00138 -0.00185 -0.00047 2.70988 R16 2.07496 0.00019 -0.00011 0.00017 0.00006 2.07501 R17 2.68722 -0.00047 0.00060 -0.00169 -0.00109 2.68613 R18 2.08165 -0.00019 -0.00055 -0.00462 -0.00518 2.07648 R19 2.06626 0.00014 -0.00068 -0.00106 -0.00174 2.06452 R20 3.03596 0.00089 -0.00109 0.00569 0.00460 3.04056 R21 1.84432 -0.00005 0.00035 0.00064 0.00099 1.84530 R22 1.83297 -0.00010 0.00009 -0.00027 -0.00018 1.83279 R23 1.83345 -0.00013 -0.00003 0.00051 0.00047 1.83393 R24 1.82588 0.00015 -0.00055 -0.00046 -0.00101 1.82487 R25 2.79253 -0.00026 -0.00029 -0.00278 -0.00307 2.78946 R26 3.08496 -0.00362 0.00391 0.00065 0.00456 3.08953 R27 3.05350 -0.00307 -0.00008 -0.00580 -0.00588 3.04762 R28 1.83675 0.00027 0.00035 -0.00042 -0.00008 1.83667 R29 1.83392 0.00100 -0.00014 0.00155 0.00141 1.83533 A1 1.90982 0.00028 0.00333 0.00749 0.01082 1.92063 A2 1.93633 0.00002 -0.00098 0.00064 -0.00043 1.93589 A3 1.90878 0.00026 -0.00148 -0.00236 -0.00381 1.90497 A4 1.87221 -0.00043 0.00179 0.00327 0.00503 1.87724 A5 1.90064 -0.00007 -0.00253 -0.00847 -0.01098 1.88966 A6 1.93535 -0.00007 -0.00004 -0.00052 -0.00054 1.93480 A7 1.87628 -0.00009 -0.00188 -0.00479 -0.00669 1.86960 A8 1.97627 0.00009 0.00056 0.00434 0.00490 1.98117 A9 1.89091 -0.00004 0.00102 -0.00304 -0.00202 1.88889 A10 1.94880 0.00007 0.00041 0.00231 0.00273 1.95153 A11 1.90546 -0.00009 -0.00017 0.00135 0.00117 1.90663 A12 1.86469 0.00005 0.00012 -0.00028 -0.00017 1.86452 A13 1.93666 -0.00038 0.00066 -0.00077 -0.00012 1.93653 A14 1.95704 -0.00023 0.00012 -0.00096 -0.00084 1.95620 A15 1.88894 0.00028 0.00035 -0.00066 -0.00031 1.88863 A16 1.84925 0.00054 -0.00079 0.00473 0.00394 1.85319 A17 1.88736 -0.00018 -0.00019 -0.00304 -0.00323 1.88412 A18 1.94376 -0.00004 -0.00017 0.00067 0.00050 1.94426 A19 1.96490 0.00008 0.00076 0.00182 0.00254 1.96744 A20 1.83362 -0.00076 -0.00033 -0.00062 -0.00093 1.83269 A21 1.89467 0.00013 -0.00026 0.00105 0.00079 1.89546 A22 1.92905 0.00060 -0.00014 -0.00020 -0.00034 1.92872 A23 1.91649 -0.00020 0.00051 -0.00245 -0.00193 1.91456 A24 1.92340 0.00013 -0.00060 0.00055 -0.00006 1.92334 A25 2.02053 -0.00049 0.00310 0.00479 0.00783 2.02836 A26 1.92238 0.00046 -0.00111 0.00049 -0.00063 1.92176 A27 1.88533 0.00014 0.00070 0.00520 0.00586 1.89119 A28 1.97308 -0.00023 -0.00251 -0.01336 -0.01583 1.95724 A29 1.83641 0.00031 -0.00021 0.00380 0.00350 1.83991 A30 1.80930 -0.00015 -0.00007 -0.00024 -0.00031 1.80899 A31 1.86914 0.00128 0.00216 0.02222 0.02436 1.89349 A32 1.90074 -0.00005 0.00198 0.00988 0.01195 1.91268 A33 1.94000 -0.00061 -0.00033 -0.00764 -0.00795 1.93205 A34 1.93180 -0.00064 -0.00306 -0.01972 -0.02296 1.90884 A35 1.95781 -0.00025 -0.00028 -0.00248 -0.00280 1.95502 A36 1.86443 0.00023 -0.00046 -0.00251 -0.00302 1.86141 A37 2.16319 -0.00105 -0.00388 -0.02150 -0.02538 2.13781 A38 1.85700 0.00071 -0.00117 0.00239 0.00122 1.85822 A39 1.88238 0.00009 0.00018 0.00042 0.00060 1.88298 A40 1.89109 0.00034 -0.00039 0.00212 0.00173 1.89282 A41 1.99304 0.00001 -0.00234 -0.00277 -0.00514 1.98790 A42 1.89650 0.00001 0.00189 -0.00617 -0.00428 1.89221 A43 1.98721 0.00069 -0.00690 -0.01309 -0.02009 1.96713 A44 1.82292 -0.00086 0.00256 0.00130 0.00405 1.82698 A45 1.83643 -0.00042 0.00926 0.01576 0.02505 1.86148 A46 1.99241 0.00044 0.00153 0.01212 0.01369 2.00610 A47 2.00600 -0.00019 0.00317 0.00786 0.01109 2.01709 A48 1.79749 0.00019 -0.00929 -0.02495 -0.03415 1.76334 A49 1.85844 0.00127 -0.00396 0.01709 0.01313 1.87157 A50 1.89799 0.00008 -0.00054 0.00513 0.00459 1.90259 D1 -3.10552 0.00000 -0.00818 -0.01862 -0.02680 -3.13232 D2 -0.94455 0.00009 -0.00866 -0.01626 -0.02493 -0.96949 D3 1.12055 0.00018 -0.00750 -0.01601 -0.02352 1.09703 D4 -1.04314 -0.00034 -0.00450 -0.00955 -0.01403 -1.05717 D5 1.11783 -0.00025 -0.00498 -0.00719 -0.01217 1.10566 D6 -3.10026 -0.00016 -0.00382 -0.00693 -0.01075 -3.11101 D7 1.09710 -0.00024 -0.00621 -0.01138 -0.01758 1.07952 D8 -3.02512 -0.00015 -0.00669 -0.00902 -0.01571 -3.04084 D9 -0.96002 -0.00006 -0.00553 -0.00876 -0.01430 -0.97432 D10 -2.96501 -0.00022 -0.02626 -0.06526 -0.09149 -3.05650 D11 1.21621 -0.00015 -0.02801 -0.07222 -0.10025 1.11596 D12 -0.87943 0.00022 -0.02759 -0.06876 -0.09636 -0.97578 D13 1.12723 -0.00026 0.00690 0.00825 0.01516 1.14238 D14 -3.07091 -0.00018 0.01149 0.01973 0.03121 -3.03969 D15 -0.99754 -0.00056 0.00949 0.01116 0.02066 -0.97688 D16 0.92036 0.00037 -0.00050 0.00210 0.00158 0.92194 D17 -1.14377 0.00009 -0.00003 -0.00272 -0.00276 -1.14652 D18 2.98856 0.00010 -0.00014 -0.00247 -0.00262 2.98594 D19 -1.25725 0.00027 -0.00015 -0.00153 -0.00169 -1.25893 D20 2.96181 -0.00001 0.00032 -0.00636 -0.00603 2.95579 D21 0.81095 0.00000 0.00021 -0.00610 -0.00589 0.80507 D22 2.96803 0.00022 -0.00043 -0.00344 -0.00388 2.96415 D23 0.90390 -0.00006 0.00004 -0.00826 -0.00822 0.89568 D24 -1.24696 -0.00005 -0.00007 -0.00801 -0.00808 -1.25504 D25 -1.35175 0.00071 -0.00310 0.01884 0.01574 -1.33601 D26 0.76896 0.00071 -0.00486 0.01746 0.01260 0.78156 D27 2.85118 0.00067 -0.00476 0.02025 0.01548 2.86666 D28 -0.86238 0.00001 0.00226 0.00291 0.00518 -0.85720 D29 1.23797 0.00030 0.00230 0.00328 0.00558 1.24355 D30 -2.98790 0.00013 0.00130 0.00410 0.00541 -2.98249 D31 1.26596 -0.00014 0.00229 0.00428 0.00657 1.27253 D32 -2.91688 0.00015 0.00233 0.00465 0.00698 -2.90991 D33 -0.85956 -0.00003 0.00133 0.00547 0.00680 -0.85276 D34 -2.93154 0.00001 0.00157 0.00604 0.00761 -2.92393 D35 -0.83119 0.00030 0.00161 0.00641 0.00801 -0.82318 D36 1.22613 0.00012 0.00061 0.00723 0.00784 1.23397 D37 -1.09369 -0.00025 0.00702 -0.01459 -0.00757 -1.10125 D38 3.07427 -0.00000 0.00666 -0.01615 -0.00949 3.06478 D39 1.02600 -0.00008 0.00744 -0.01564 -0.00820 1.01779 D40 -1.40222 0.00013 0.00082 0.00933 0.01018 -1.39204 D41 0.86327 -0.00019 -0.00104 -0.00493 -0.00596 0.85732 D42 2.82815 -0.00005 -0.00131 -0.00220 -0.00351 2.82464 D43 2.83649 0.00064 0.00085 0.00909 0.00996 2.84646 D44 -1.18120 0.00032 -0.00101 -0.00517 -0.00617 -1.18737 D45 0.78368 0.00045 -0.00128 -0.00244 -0.00373 0.77995 D46 0.71088 0.00021 0.00136 0.01016 0.01153 0.72241 D47 2.97637 -0.00011 -0.00050 -0.00410 -0.00460 2.97177 D48 -1.34193 0.00003 -0.00077 -0.00137 -0.00215 -1.34409 D49 -2.97395 0.00023 0.01217 0.04116 0.05335 -2.92061 D50 -0.85006 0.00019 0.01280 0.04286 0.05564 -0.79442 D51 1.27148 0.00042 0.01295 0.04001 0.05296 1.32444 D52 -2.85478 -0.00002 -0.00399 -0.07688 -0.08095 -2.93573 D53 -0.76509 -0.00007 -0.00532 -0.08228 -0.08755 -0.85265 D54 1.28432 -0.00018 -0.00486 -0.08376 -0.08865 1.19567 D55 1.18761 -0.00002 -0.00286 -0.06929 -0.07220 1.11541 D56 -3.00589 -0.00007 -0.00420 -0.07469 -0.07881 -3.08469 D57 -0.95647 -0.00018 -0.00373 -0.07617 -0.07990 -1.03637 D58 -0.77495 0.00009 -0.00148 -0.06490 -0.06642 -0.84136 D59 1.31474 0.00004 -0.00281 -0.07029 -0.07303 1.24172 D60 -2.91903 -0.00007 -0.00235 -0.07178 -0.07412 -2.99315 D61 -1.00514 0.00052 -0.00317 0.00154 -0.00162 -1.00676 D62 1.28555 0.00006 -0.00203 -0.00288 -0.00485 1.28070 D63 -3.01856 0.00023 -0.00345 -0.00455 -0.00795 -3.02651 D64 -2.38778 0.00103 0.09241 0.39613 0.48840 -1.89938 D65 1.82576 0.00067 0.09043 0.38191 0.47255 2.29831 D66 -0.25479 0.00097 0.09328 0.40009 0.49331 0.23852 D67 2.52111 0.00069 0.04118 0.10429 0.14556 2.66667 D68 0.33647 0.00033 0.04172 0.09628 0.13803 0.47449 D69 -1.55017 0.00059 0.04765 0.11750 0.16504 -1.38513 D70 2.14556 0.00077 -0.06128 -0.08118 -0.14244 2.00311 D71 -0.03579 0.00025 -0.05539 -0.07319 -0.12860 -0.16439 D72 -2.22243 0.00008 -0.05364 -0.07251 -0.12615 -2.34858 D73 -2.04294 -0.00058 0.05874 0.09430 0.15274 -1.89019 D74 0.15740 -0.00014 0.05905 0.09487 0.15406 0.31146 D75 2.33519 0.00044 0.05615 0.09674 0.15305 2.48824 Item Value Threshold Converged? Maximum Force 0.003618 0.002500 NO RMS Force 0.000561 0.001667 YES Maximum Displacement 0.933198 0.010000 NO RMS Displacement 0.113119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532256 0.000000 3 C 2.481199 1.551939 0.000000 4 C 2.861780 2.547660 1.540230 0.000000 5 C 2.385482 2.942751 2.564351 1.539838 0.000000 6 C 3.053179 3.855517 3.337128 2.611567 1.536039 7 O 1.415380 2.416143 3.746140 4.179762 3.593847 8 O 2.458604 1.406282 2.451155 3.084401 3.599273 9 O 2.957632 2.471855 1.427026 2.373533 3.027595 10 O 3.525694 2.969607 2.362192 1.436067 2.445967 11 O 1.411961 2.426180 2.869363 2.438400 1.434005 12 O 3.705047 4.843903 4.615998 3.805887 2.400985 13 P 2.653024 3.959016 5.132011 5.336997 4.360917 14 O 3.848268 4.919297 6.247405 6.654810 5.793444 15 O 2.883613 4.350958 5.144291 5.260728 4.108618 16 O 3.338957 4.660615 5.680004 5.462278 4.286558 17 H 1.095852 2.156424 2.708952 3.196786 2.635107 18 H 2.146403 1.098399 2.176822 3.486521 3.907723 19 H 3.428731 2.163364 1.098305 2.149743 3.482189 20 H 3.809812 3.485600 2.158825 1.099153 2.172580 21 H 3.266858 3.837546 3.474450 2.154492 1.098049 22 H 3.993621 4.534169 3.663590 2.789024 2.167620 23 H 2.786822 3.573413 3.145299 2.948032 2.176975 24 H 2.739179 1.926068 2.478741 2.613837 3.186430 25 H 3.333396 2.654672 1.956330 3.225329 3.905542 26 H 4.003503 3.741360 3.212696 1.971361 2.505481 27 H 3.610326 4.914051 4.902974 4.356030 2.953502 28 H 3.587077 4.946934 5.773657 6.050124 4.977366 29 H 4.098726 5.293868 6.427712 6.248709 5.149370 6 7 8 9 10 6 C 0.000000 7 O 4.233100 0.000000 8 O 4.837882 2.852897 0.000000 9 O 3.101990 4.253526 3.696463 0.000000 10 O 3.829030 4.581199 2.806259 3.582940 0.000000 11 O 2.464989 2.280943 2.936530 3.515062 2.949296 12 O 1.421440 4.549605 5.708863 4.454124 4.800244 13 P 4.662012 1.608993 4.412472 5.427832 5.820909 14 O 6.070000 2.569340 5.256434 6.506376 7.079280 15 O 3.850538 2.568049 5.198496 5.043916 6.089733 16 O 4.750191 2.584028 4.840649 6.175821 5.722595 17 H 2.712596 2.043687 3.377390 2.609959 4.191928 18 H 4.582519 2.676655 2.019537 2.667277 3.974156 19 H 4.335061 4.555064 2.598166 2.094358 2.471851 20 H 2.744515 5.181986 4.092663 2.514388 2.088172 21 H 2.112346 4.281525 4.210036 4.049336 2.570655 22 H 1.098825 5.258010 5.495238 3.285759 4.022919 23 H 1.092498 3.956198 4.775826 2.549807 4.292686 24 H 4.594569 3.315904 0.976493 3.857505 1.990938 25 H 3.966216 4.447434 3.876575 0.969869 4.284907 26 H 3.887181 4.988036 3.527425 4.316271 0.970472 27 H 1.954558 4.256633 5.863699 4.627569 5.396076 28 H 4.588668 3.150642 5.851495 5.523128 6.935825 29 H 5.704039 3.133934 5.281038 7.010779 6.358897 11 12 13 14 15 11 O 0.000000 12 O 2.897194 0.000000 13 P 3.060859 4.498243 0.000000 14 O 4.469589 5.900891 1.476117 0.000000 15 O 3.203870 3.527220 1.634907 2.624344 0.000000 16 O 3.028267 4.278144 1.612730 2.614355 2.506569 17 H 2.072744 3.400170 2.867471 4.003750 2.510393 18 H 3.353009 5.578141 4.187012 4.882739 4.574099 19 H 3.811119 5.641051 6.042255 7.070644 6.184170 20 H 3.377425 4.015176 6.266164 7.606585 5.986368 21 H 2.001280 2.495701 4.874182 6.333411 4.695615 22 H 3.399882 2.064921 5.758628 7.160297 4.905155 23 H 2.736887 2.092421 4.421654 5.711949 3.469823 24 H 2.727862 5.439651 4.755928 5.759977 5.472186 25 H 4.175278 5.260255 5.669344 6.574621 5.347301 26 H 3.102629 4.645597 6.045179 7.364997 6.290381 27 H 3.076104 0.965679 3.964090 5.276129 2.765242 28 H 4.109865 4.282279 2.135198 2.584635 0.971926 29 H 3.849003 5.216505 2.136483 2.621821 3.283985 16 17 18 19 20 16 O 0.000000 17 H 3.784369 0.000000 18 H 5.191185 2.437817 0.000000 19 H 6.581912 3.740347 2.566460 0.000000 20 H 6.385466 3.926221 4.296267 2.535262 0.000000 21 H 4.428389 3.632131 4.869380 4.249011 2.600429 22 H 5.811369 3.638699 5.251076 4.511417 2.472112 23 H 4.874522 2.096685 4.069630 4.184968 3.128426 24 H 4.887088 3.700339 2.807455 2.607064 3.620283 25 H 6.615272 2.931316 2.440998 2.329032 3.408438 26 H 5.690178 4.678825 4.799363 3.422113 2.440162 27 H 3.922606 3.145199 5.510718 5.980618 4.670642 28 H 3.226291 3.068403 4.978040 6.790290 6.740048 29 H 0.971214 4.624056 5.770099 7.263048 7.212685 21 22 23 24 25 21 H 0.000000 22 H 2.511572 0.000000 23 H 3.034315 1.757535 0.000000 24 H 3.597917 5.167770 4.748597 0.000000 25 H 4.953077 4.193381 3.263614 4.239764 0.000000 26 H 2.198998 4.030453 4.563643 2.624155 5.100657 27 H 3.240378 2.747601 2.150451 5.740918 5.313248 28 H 5.622319 5.593261 4.050988 6.232060 5.693297 29 H 5.228241 6.757378 5.833327 5.352763 7.403208 26 27 28 29 26 H 0.000000 27 H 5.341038 0.000000 28 H 7.194665 3.429455 0.000000 29 H 6.306429 4.865226 3.852540 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022832 -0.510528 0.348844 2 6 0 -1.057707 -1.582808 0.523381 3 6 0 -2.404591 -0.843031 0.740519 4 6 0 -2.656181 0.183375 -0.379973 5 6 0 -1.441607 1.094738 -0.635566 6 6 0 -1.252436 2.263559 0.342946 7 8 0 1.281575 -1.120819 0.133409 8 8 0 -1.126591 -2.489683 -0.549215 9 8 0 -2.422091 -0.108533 1.963880 10 8 0 -2.949335 -0.602814 -1.545416 11 8 0 -0.252330 0.304939 -0.770501 12 8 0 -0.271342 3.143309 -0.189959 13 15 0 2.645596 -0.274103 0.026742 14 8 0 3.831971 -1.050787 0.436860 15 8 0 2.366063 1.074420 0.907802 16 8 0 2.695044 0.336667 -1.465040 17 1 0 0.084260 0.090044 1.263410 18 1 0 -0.818016 -2.169183 1.420707 19 1 0 -3.213237 -1.585501 0.707301 20 1 0 -3.527237 0.795175 -0.105929 21 1 0 -1.558680 1.557770 -1.624306 22 1 0 -2.202022 2.804116 0.459136 23 1 0 -0.977870 1.896395 1.334590 24 1 0 -1.580339 -2.023311 -1.277327 25 1 0 -2.335694 -0.742188 2.693033 26 1 0 -2.918602 -0.022798 -2.322882 27 1 0 0.530758 3.063883 0.341890 28 1 0 2.969837 1.051276 1.669091 29 1 0 3.377337 -0.129547 -1.975311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7270333 0.3524836 0.2974834 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1506.5509644610 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.84596450 A.U. after 13 cycles Convg = 0.5520D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003045347 RMS 0.000638927 Step number 24 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00268 0.00187 0.00452 0.00609 0.00754 Eigenvalues --- 0.01085 0.01116 0.01258 0.01374 0.02245 Eigenvalues --- 0.02862 0.03276 0.03710 0.04420 0.04824 Eigenvalues --- 0.05011 0.05149 0.05376 0.05417 0.05691 Eigenvalues --- 0.05808 0.06075 0.06323 0.06571 0.06757 Eigenvalues --- 0.07114 0.07420 0.07689 0.09686 0.11072 Eigenvalues --- 0.11146 0.11780 0.13613 0.13947 0.14646 Eigenvalues --- 0.14807 0.15262 0.15943 0.15985 0.16186 Eigenvalues --- 0.16275 0.16387 0.16795 0.17345 0.19114 Eigenvalues --- 0.19675 0.20552 0.21332 0.21735 0.22343 Eigenvalues --- 0.24067 0.25182 0.26057 0.26616 0.27496 Eigenvalues --- 0.27975 0.30139 0.34174 0.34374 0.34431 Eigenvalues --- 0.34494 0.34670 0.34719 0.35180 0.37301 Eigenvalues --- 0.38564 0.41275 0.41588 0.41932 0.43768 Eigenvalues --- 0.48053 0.51285 0.51540 0.51567 0.52072 Eigenvalues --- 0.59596 0.75871 0.76902 0.79487 0.97936 Eigenvalues --- 1.019961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.002682 Eigenvector: 1 R1 -0.00403 R2 0.00430 R3 -0.00303 R4 -0.00003 R5 0.00246 R6 0.00026 R7 0.00002 R8 0.00280 R9 -0.00154 R10 -0.00012 R11 0.00077 R12 0.00011 R13 0.00033 R14 0.00440 R15 0.00009 R16 -0.00025 R17 -0.00428 R18 -0.00588 R19 0.00140 R20 0.01202 R21 -0.00073 R22 -0.00006 R23 0.00006 R24 0.00316 R25 -0.00272 R26 -0.00120 R27 -0.00530 R28 -0.00102 R29 0.00035 A1 0.01168 A2 -0.00468 A3 -0.00437 A4 0.00443 A5 -0.00681 A6 0.00000 A7 -0.00705 A8 -0.00236 A9 0.00470 A10 -0.00054 A11 0.00122 A12 0.00445 A13 0.00125 A14 -0.00174 A15 -0.00053 A16 0.00360 A17 -0.00196 A18 -0.00058 A19 0.00324 A20 -0.00353 A21 -0.00100 A22 0.00009 A23 -0.00042 A24 0.00155 A25 0.00881 A26 -0.00210 A27 0.00550 A28 -0.01823 A29 0.00700 A30 -0.00048 A31 0.02144 A32 0.00622 A33 0.00020 A34 -0.02753 A35 0.00051 A36 -0.00174 A37 -0.02524 A38 0.00112 A39 0.00003 A40 -0.00016 A41 -0.00770 A42 -0.01130 A43 -0.01750 A44 0.00214 A45 0.01772 A46 0.01365 A47 0.01049 A48 -0.02686 A49 0.01302 A50 0.00837 D1 -0.03092 D2 -0.03833 D3 -0.03104 D4 -0.02091 D5 -0.02832 D6 -0.02103 D7 -0.02691 D8 -0.03432 D9 -0.02704 D10 -0.10208 D11 -0.10598 D12 -0.10470 D13 0.02735 D14 0.04165 D15 0.03608 D16 -0.00062 D17 -0.00486 D18 -0.00261 D19 0.00766 D20 0.00343 D21 0.00568 D22 0.00170 D23 -0.00253 D24 -0.00028 D25 -0.01107 D26 -0.02247 D27 -0.01848 D28 0.01327 D29 0.01291 D30 0.01238 D31 0.01415 D32 0.01379 D33 0.01326 D34 0.01438 D35 0.01403 D36 0.01350 D37 -0.01714 D38 -0.02000 D39 -0.01946 D40 0.00980 D41 -0.01025 D42 -0.00894 D43 0.01212 D44 -0.00793 D45 -0.00662 D46 0.01040 D47 -0.00965 D48 -0.00834 D49 -0.00782 D50 -0.00602 D51 -0.00546 D52 -0.09072 D53 -0.10766 D54 -0.10588 D55 -0.07848 D56 -0.09542 D57 -0.09365 D58 -0.07334 D59 -0.09028 D60 -0.08851 D61 -0.00808 D62 -0.01314 D63 -0.01324 D64 0.50874 D65 0.50456 D66 0.52417 D67 0.07840 D68 0.07072 D69 0.09315 D70 -0.09540 D71 -0.08337 D72 -0.08513 D73 0.11187 D74 0.11066 D75 0.11436 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.44690 -0.44690 Cosine: 0.992 > 0.970 Length: 1.517 GDIIS step was calculated using 2 of the last 24 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.08742404 RMS(Int)= 0.04642304 Iteration 2 RMS(Cart)= 0.02699868 RMS(Int)= 0.01849050 Iteration 3 RMS(Cart)= 0.01771343 RMS(Int)= 0.00122228 Iteration 4 RMS(Cart)= 0.00122681 RMS(Int)= 0.00005237 Iteration 5 RMS(Cart)= 0.00000340 RMS(Int)= 0.00005233 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89554 0.00033 -0.00042 -0.00327 -0.00368 2.89187 R2 2.67468 0.00045 0.00069 0.00407 0.00477 2.67945 R3 2.66822 -0.00076 -0.00010 -0.00330 -0.00342 2.66480 R4 2.07086 0.00001 -0.00004 -0.00015 -0.00020 2.07066 R5 2.93274 -0.00026 0.00041 0.00198 0.00239 2.93513 R6 2.65749 -0.00031 0.00031 -0.00072 -0.00042 2.65707 R7 2.07567 -0.00001 -0.00010 -0.00012 -0.00021 2.07546 R8 2.91061 -0.00071 0.00065 0.00170 0.00236 2.91298 R9 2.69669 -0.00027 -0.00031 -0.00155 -0.00186 2.69482 R10 2.07550 0.00002 0.00001 -0.00023 -0.00021 2.07529 R11 2.90987 0.00029 -0.00023 0.00133 0.00109 2.91097 R12 2.71377 -0.00030 0.00022 -0.00034 -0.00012 2.71365 R13 2.07710 0.00009 0.00011 0.00024 0.00035 2.07744 R14 2.90269 0.00008 0.00126 0.00333 0.00459 2.90728 R15 2.70988 -0.00054 -0.00009 -0.00060 -0.00068 2.70919 R16 2.07501 0.00006 0.00001 -0.00018 -0.00017 2.07484 R17 2.68613 -0.00115 -0.00020 -0.00564 -0.00584 2.68029 R18 2.07648 -0.00044 -0.00095 -0.00559 -0.00654 2.06994 R19 2.06452 0.00072 -0.00032 0.00290 0.00258 2.06710 R20 3.04056 0.00181 0.00085 0.01168 0.01253 3.05308 R21 1.84530 -0.00056 0.00018 -0.00140 -0.00122 1.84409 R22 1.83279 0.00001 -0.00003 -0.00007 -0.00010 1.83269 R23 1.83393 -0.00035 0.00009 -0.00020 -0.00011 1.83381 R24 1.82487 0.00166 -0.00019 0.00516 0.00498 1.82985 R25 2.78946 0.00002 -0.00057 -0.00212 -0.00269 2.78677 R26 3.08953 -0.00305 0.00084 -0.00545 -0.00461 3.08492 R27 3.04762 -0.00200 -0.00108 -0.00587 -0.00695 3.04067 R28 1.83667 0.00019 -0.00001 -0.00129 -0.00131 1.83537 R29 1.83533 0.00043 0.00026 0.00021 0.00046 1.83579 A1 1.92063 0.00072 0.00199 0.01067 0.01269 1.93333 A2 1.93589 -0.00000 -0.00008 -0.00399 -0.00425 1.93164 A3 1.90497 0.00008 -0.00070 -0.00303 -0.00370 1.90127 A4 1.87724 -0.00064 0.00093 0.00197 0.00294 1.88018 A5 1.88966 -0.00009 -0.00202 -0.00387 -0.00589 1.88377 A6 1.93480 -0.00007 -0.00010 -0.00151 -0.00160 1.93321 A7 1.86960 0.00008 -0.00123 -0.00480 -0.00610 1.86349 A8 1.98117 -0.00020 0.00090 -0.00323 -0.00235 1.97882 A9 1.88889 0.00019 -0.00037 0.00586 0.00552 1.89441 A10 1.95153 -0.00004 0.00050 -0.00295 -0.00246 1.94907 A11 1.90663 -0.00017 0.00022 0.00174 0.00199 1.90862 A12 1.86452 0.00015 -0.00003 0.00392 0.00388 1.86840 A13 1.93653 -0.00015 -0.00002 0.00107 0.00102 1.93755 A14 1.95620 -0.00023 -0.00015 -0.00178 -0.00194 1.95427 A15 1.88863 0.00025 -0.00006 -0.00071 -0.00075 1.88788 A16 1.85319 0.00029 0.00073 0.00337 0.00410 1.85729 A17 1.88412 -0.00011 -0.00060 -0.00130 -0.00187 1.88225 A18 1.94426 -0.00006 0.00009 -0.00059 -0.00050 1.94376 A19 1.96744 0.00007 0.00047 0.00292 0.00329 1.97073 A20 1.83269 -0.00067 -0.00017 -0.00451 -0.00463 1.82806 A21 1.89546 -0.00008 0.00015 -0.00134 -0.00118 1.89428 A22 1.92872 0.00045 -0.00006 0.00024 0.00020 1.92892 A23 1.91456 0.00007 -0.00036 0.00057 0.00025 1.91481 A24 1.92334 0.00012 -0.00001 0.00196 0.00193 1.92527 A25 2.02836 0.00034 0.00144 0.00743 0.00873 2.03709 A26 1.92176 0.00026 -0.00012 -0.00205 -0.00221 1.91955 A27 1.89119 -0.00011 0.00108 0.00496 0.00597 1.89716 A28 1.95724 -0.00075 -0.00292 -0.01757 -0.02041 1.93683 A29 1.83991 0.00025 0.00065 0.00788 0.00840 1.84831 A30 1.80899 -0.00001 -0.00006 0.00006 0.00006 1.80905 A31 1.89349 0.00101 0.00449 0.01852 0.02295 1.91644 A32 1.91268 -0.00013 0.00220 0.00326 0.00561 1.91829 A33 1.93205 -0.00012 -0.00147 0.00289 0.00132 1.93337 A34 1.90884 -0.00088 -0.00423 -0.02693 -0.03121 1.87763 A35 1.95502 -0.00015 -0.00052 0.00171 0.00098 1.95600 A36 1.86141 0.00022 -0.00056 -0.00039 -0.00104 1.86037 A37 2.13781 -0.00106 -0.00468 -0.01982 -0.02450 2.11331 A38 1.85822 -0.00013 0.00022 -0.00093 -0.00070 1.85752 A39 1.88298 0.00006 0.00011 0.00000 0.00011 1.88309 A40 1.89282 -0.00036 0.00032 -0.00197 -0.00165 1.89118 A41 1.98790 -0.00017 -0.00095 -0.00788 -0.00894 1.97896 A42 1.89221 -0.00050 -0.00079 -0.01348 -0.01427 1.87794 A43 1.96713 0.00089 -0.00370 -0.00867 -0.01241 1.95472 A44 1.82698 -0.00144 0.00075 -0.00284 -0.00200 1.82497 A45 1.86148 -0.00043 0.00462 0.00852 0.01312 1.87460 A46 2.00610 0.00034 0.00252 0.01124 0.01380 2.01990 A47 2.01709 -0.00022 0.00204 0.00669 0.00879 2.02588 A48 1.76334 0.00067 -0.00630 -0.01601 -0.02224 1.74110 A49 1.87157 0.00073 0.00242 0.01501 0.01743 1.88900 A50 1.90259 0.00024 0.00085 0.00902 0.00986 1.91245 D1 -3.13232 0.00009 -0.00494 -0.02357 -0.02850 3.12237 D2 -0.96949 -0.00004 -0.00460 -0.03299 -0.03758 -1.00707 D3 1.09703 0.00015 -0.00433 -0.02611 -0.03043 1.06660 D4 -1.05717 -0.00025 -0.00259 -0.01683 -0.01940 -1.07657 D5 1.10566 -0.00038 -0.00224 -0.02624 -0.02847 1.07718 D6 -3.11101 -0.00019 -0.00198 -0.01936 -0.02133 -3.13234 D7 1.07952 -0.00028 -0.00324 -0.02337 -0.02661 1.05291 D8 -3.04084 -0.00041 -0.00290 -0.03279 -0.03569 -3.07652 D9 -0.97432 -0.00022 -0.00264 -0.02591 -0.02854 -1.00286 D10 -3.05650 -0.00075 -0.01686 -0.08031 -0.09719 3.12949 D11 1.11596 -0.00078 -0.01848 -0.08293 -0.10139 1.01456 D12 -0.97578 -0.00029 -0.01776 -0.08011 -0.09788 -1.07366 D13 1.14238 -0.00001 0.00279 0.02473 0.02754 1.16992 D14 -3.03969 0.00046 0.00575 0.03665 0.04241 -2.99729 D15 -0.97688 -0.00007 0.00381 0.03232 0.03615 -0.94072 D16 0.92194 -0.00002 0.00029 -0.00339 -0.00313 0.91882 D17 -1.14652 -0.00014 -0.00051 -0.00720 -0.00771 -1.15423 D18 2.98594 -0.00009 -0.00048 -0.00478 -0.00528 2.98066 D19 -1.25893 0.00020 -0.00031 0.00599 0.00566 -1.25328 D20 2.95579 0.00009 -0.00111 0.00218 0.00107 2.95686 D21 0.80507 0.00014 -0.00109 0.00459 0.00350 0.80857 D22 2.96415 0.00015 -0.00072 0.00181 0.00108 2.96522 D23 0.89568 0.00004 -0.00152 -0.00199 -0.00351 0.89217 D24 -1.25504 0.00009 -0.00149 0.00042 -0.00107 -1.25612 D25 -1.33601 0.00046 0.00290 0.00224 0.00516 -1.33084 D26 0.78156 0.00038 0.00232 -0.00866 -0.00636 0.77520 D27 2.86666 0.00025 0.00285 -0.00575 -0.00290 2.86376 D28 -0.85720 0.00027 0.00095 0.01316 0.01413 -0.84307 D29 1.24355 0.00043 0.00103 0.01219 0.01323 1.25678 D30 -2.98249 0.00019 0.00100 0.01146 0.01249 -2.97000 D31 1.27253 0.00009 0.00121 0.01375 0.01496 1.28749 D32 -2.90991 0.00025 0.00129 0.01278 0.01406 -2.89585 D33 -0.85276 0.00001 0.00125 0.01205 0.01332 -0.83944 D34 -2.92393 0.00012 0.00140 0.01420 0.01560 -2.90832 D35 -0.82318 0.00028 0.00148 0.01323 0.01470 -0.80848 D36 1.23397 0.00004 0.00145 0.01250 0.01396 1.24793 D37 -1.10125 -0.00024 -0.00139 -0.02366 -0.02508 -1.12633 D38 3.06478 -0.00011 -0.00175 -0.02613 -0.02786 3.03692 D39 1.01779 -0.00012 -0.00151 -0.02626 -0.02777 0.99002 D40 -1.39204 0.00035 0.00188 0.01312 0.01506 -1.37699 D41 0.85732 -0.00017 -0.00110 -0.00715 -0.00824 0.84908 D42 2.82464 -0.00011 -0.00065 -0.00547 -0.00611 2.81853 D43 2.84646 0.00084 0.00184 0.01677 0.01865 2.86510 D44 -1.18737 0.00032 -0.00114 -0.00350 -0.00464 -1.19202 D45 0.77995 0.00039 -0.00069 -0.00182 -0.00252 0.77744 D46 0.72241 0.00035 0.00213 0.01378 0.01594 0.73835 D47 2.97177 -0.00017 -0.00085 -0.00649 -0.00735 2.96442 D48 -1.34409 -0.00011 -0.00040 -0.00481 -0.00523 -1.34931 D49 -2.92061 -0.00007 0.00983 -0.01725 -0.00738 -2.92799 D50 -0.79442 -0.00014 0.01026 -0.01634 -0.00612 -0.80054 D51 1.32444 0.00033 0.00976 -0.01416 -0.00440 1.32004 D52 -2.93573 0.00003 -0.01492 -0.06827 -0.08323 -3.01896 D53 -0.85265 -0.00050 -0.01614 -0.08795 -0.10411 -0.95676 D54 1.19567 -0.00038 -0.01634 -0.08472 -0.10115 1.09452 D55 1.11541 0.00006 -0.01331 -0.05549 -0.06878 1.04664 D56 -3.08469 -0.00047 -0.01453 -0.07516 -0.08966 3.10884 D57 -1.03637 -0.00036 -0.01473 -0.07193 -0.08670 -1.12307 D58 -0.84136 0.00028 -0.01224 -0.05177 -0.06395 -0.90531 D59 1.24172 -0.00026 -0.01346 -0.07144 -0.08483 1.15689 D60 -2.99315 -0.00014 -0.01366 -0.06821 -0.08187 -3.07502 D61 -1.00676 0.00014 -0.00030 -0.00977 -0.01004 -1.01680 D62 1.28070 0.00020 -0.00089 -0.01612 -0.01690 1.26381 D63 -3.02651 0.00016 -0.00147 -0.01461 -0.01598 -3.04249 D64 -1.89938 0.00233 0.09003 0.43328 0.52313 -1.37625 D65 2.29831 0.00240 0.08711 0.43405 0.52139 2.81971 D66 0.23852 0.00279 0.09093 0.45086 0.54174 0.78026 D67 2.66667 -0.00081 0.02683 0.02443 0.05131 2.71798 D68 0.47449 -0.00079 0.02544 0.01776 0.04319 0.51768 D69 -1.38513 -0.00081 0.03042 0.03347 0.06386 -1.32128 D70 2.00311 0.00076 -0.02626 -0.03774 -0.06404 1.93908 D71 -0.16439 0.00048 -0.02370 -0.03173 -0.05546 -0.21984 D72 -2.34858 0.00009 -0.02325 -0.03509 -0.05829 -2.40687 D73 -1.89019 -0.00069 0.02815 0.05789 0.08590 -1.80429 D74 0.31146 -0.00003 0.02840 0.05815 0.08662 0.39809 D75 2.48824 0.00075 0.02821 0.06448 0.09276 2.58100 Item Value Threshold Converged? Maximum Force 0.003045 0.002500 NO RMS Force 0.000639 0.001667 YES Maximum Displacement 0.920102 0.010000 NO RMS Displacement 0.105740 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530311 0.000000 3 C 2.475061 1.553203 0.000000 4 C 2.854591 2.550622 1.541481 0.000000 5 C 2.376704 2.942605 2.568683 1.540417 0.000000 6 C 3.014482 3.841353 3.342840 2.621195 1.538466 7 O 1.417902 2.427203 3.750800 4.188091 3.589639 8 O 2.454880 1.406061 2.450013 3.081528 3.585351 9 O 2.952963 2.470509 1.426040 2.377422 3.045067 10 O 3.529746 2.976117 2.358958 1.436002 2.446570 11 O 1.410149 2.419543 2.867599 2.436707 1.433643 12 O 3.617966 4.791602 4.604395 3.830318 2.420165 13 P 2.643127 3.966312 5.118064 5.286066 4.279704 14 O 3.844683 4.952464 6.259719 6.624780 5.720929 15 O 2.871234 4.359432 5.119125 5.171225 3.979172 16 O 3.303709 4.611456 5.608045 5.353815 4.165020 17 H 1.095748 2.151920 2.684669 3.163483 2.607369 18 H 2.148723 1.098286 2.179319 3.490124 3.911133 19 H 3.422904 2.163825 1.098194 2.149353 3.483025 20 H 3.797300 3.486969 2.159177 1.099335 2.173406 21 H 3.261233 3.838859 3.480109 2.159369 1.097960 22 H 3.987197 4.576533 3.740096 2.846387 2.171279 23 H 2.774963 3.552471 3.111418 2.916841 2.181097 24 H 2.732220 1.924936 2.473361 2.606386 3.165980 25 H 3.349066 2.664006 1.955497 3.227459 3.928826 26 H 4.011460 3.749431 3.210526 1.970155 2.506919 27 H 3.222861 4.585344 4.698543 4.165959 2.722856 28 H 3.554894 4.948967 5.733808 5.944617 4.829861 29 H 4.032256 5.201598 6.317390 6.103175 5.002135 6 7 8 9 10 6 C 0.000000 7 O 4.177107 0.000000 8 O 4.815630 2.882434 0.000000 9 O 3.124300 4.243117 3.693897 0.000000 10 O 3.838717 4.614959 2.807956 3.580551 0.000000 11 O 2.449705 2.283973 2.912171 3.526605 2.950156 12 O 1.418348 4.422415 5.657078 4.448188 4.836832 13 P 4.537326 1.615623 4.414385 5.422460 5.782162 14 O 5.939152 2.563156 5.296489 6.517516 7.068312 15 O 3.668721 2.569352 5.190255 5.041687 6.006849 16 O 4.619604 2.598972 4.767684 6.129961 5.610662 17 H 2.647917 2.041524 3.373693 2.585692 4.172745 18 H 4.571150 2.680277 2.022102 2.666163 3.978242 19 H 4.345376 4.565063 2.597095 2.093062 2.459477 20 H 2.762369 5.181390 4.092810 2.512994 2.089622 21 H 2.120839 4.284030 4.196277 4.067066 2.576105 22 H 1.095364 5.226183 5.523373 3.388675 4.066532 23 H 1.093864 3.935403 4.751890 2.519305 4.270437 24 H 4.571057 3.347467 0.975850 3.851317 1.991823 25 H 3.994826 4.455849 3.881139 0.969817 4.277349 26 H 3.899638 5.027117 3.528287 4.316699 0.970413 27 H 1.944174 3.779002 5.464263 4.561030 5.138231 28 H 4.365532 3.134083 5.852847 5.491001 6.848726 29 H 5.564985 3.116639 5.149922 6.937816 6.195821 11 12 13 14 15 11 O 0.000000 12 O 2.862935 0.000000 13 P 2.990977 4.267525 0.000000 14 O 4.407619 5.641711 1.474695 0.000000 15 O 3.107389 3.199102 1.632469 2.632502 0.000000 16 O 2.924415 4.090783 1.609053 2.617190 2.478784 17 H 2.069975 3.282845 2.886251 4.022202 2.539789 18 H 3.350310 5.514648 4.227757 4.953581 4.636064 19 H 3.803558 5.639098 6.035629 7.099627 6.167481 20 H 3.375910 4.061504 6.205973 7.565389 5.881589 21 H 2.000955 2.556811 4.774942 6.239658 4.534252 22 H 3.389297 2.037165 5.631868 7.031784 4.711092 23 H 2.757548 2.091455 4.388608 5.668906 3.417270 24 H 2.699131 5.404415 4.732441 5.772717 5.423437 25 H 4.198592 5.253272 5.708749 6.636199 5.408244 26 H 3.108802 4.704126 5.995011 7.337785 6.184881 27 H 2.670863 0.968312 3.411876 4.733591 2.251591 28 H 4.005333 3.904273 2.144841 2.619657 0.971234 29 H 3.714090 5.035935 2.140146 2.650953 3.287864 16 17 18 19 20 16 O 0.000000 17 H 3.785431 0.000000 18 H 5.175181 2.448111 0.000000 19 H 6.504276 3.720081 2.568872 0.000000 20 H 6.271500 3.881723 4.298011 2.539561 0.000000 21 H 4.280488 3.608152 4.872961 4.250532 2.608030 22 H 5.648695 3.606528 5.303728 4.600311 2.549920 23 H 4.847093 2.061134 4.051776 4.149492 3.082175 24 H 4.784975 3.685403 2.808076 2.601452 3.617385 25 H 6.607927 2.941271 2.453232 2.318196 3.401066 26 H 5.567816 4.662617 4.805488 3.410162 2.438833 27 H 3.372510 2.857500 5.212739 5.778332 4.587538 28 H 3.227443 3.057306 5.037187 6.766723 6.611666 29 H 0.971459 4.608733 5.714904 7.140463 7.066029 21 22 23 24 25 21 H 0.000000 22 H 2.489009 0.000000 23 H 3.045789 1.755173 0.000000 24 H 3.578668 5.186586 4.719549 0.000000 25 H 4.974495 4.299791 3.251761 4.237818 0.000000 26 H 2.205844 4.053844 4.550364 2.623250 5.096863 27 H 3.019786 2.817881 2.247877 5.343308 5.257001 28 H 5.447253 5.356849 3.940595 6.191777 5.731524 29 H 5.051918 6.584630 5.796988 5.190394 7.368551 26 27 28 29 26 H 0.000000 27 H 5.093319 0.000000 28 H 7.084853 2.967169 0.000000 29 H 6.132838 4.329974 3.903492 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005948 -0.528796 0.383350 2 6 0 -1.126500 -1.558998 0.541130 3 6 0 -2.446158 -0.761011 0.725948 4 6 0 -2.630599 0.271481 -0.403701 5 6 0 -1.368981 1.119417 -0.653114 6 6 0 -1.108291 2.276334 0.326917 7 8 0 1.249526 -1.170423 0.233201 8 8 0 -1.211094 -2.460494 -0.534583 9 8 0 -2.459166 -0.027227 1.948642 10 8 0 -2.949110 -0.510651 -1.565131 11 8 0 -0.220059 0.268581 -0.759833 12 8 0 -0.011776 3.052962 -0.127192 13 15 0 2.604846 -0.314521 0.031271 14 8 0 3.800509 -1.064287 0.459015 15 8 0 2.326874 1.086837 0.821132 16 8 0 2.612674 0.223972 -1.484980 17 1 0 0.037488 0.090423 1.286315 18 1 0 -0.930558 -2.152616 1.444157 19 1 0 -3.284290 -1.468809 0.675095 20 1 0 -3.472980 0.927960 -0.142992 21 1 0 -1.444503 1.578773 -1.647501 22 1 0 -1.983744 2.933267 0.369856 23 1 0 -0.951787 1.897796 1.341192 24 1 0 -1.631652 -1.974917 -1.269177 25 1 0 -2.440563 -0.664930 2.679076 26 1 0 -2.885780 0.062008 -2.345997 27 1 0 0.799560 2.579604 0.107956 28 1 0 2.900994 1.113405 1.604061 29 1 0 3.226957 -0.308875 -2.016453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7423729 0.3583200 0.3039692 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1515.7701473106 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85009129 A.U. after 13 cycles Convg = 0.5557D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003530984 RMS 0.000826000 Step number 25 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.24D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00236 0.00459 0.00631 0.00759 Eigenvalues --- 0.01091 0.01154 0.01330 0.01386 0.02265 Eigenvalues --- 0.03035 0.03454 0.03691 0.04434 0.04826 Eigenvalues --- 0.04968 0.05086 0.05382 0.05418 0.05715 Eigenvalues --- 0.05781 0.06056 0.06364 0.06563 0.06760 Eigenvalues --- 0.07145 0.07486 0.07742 0.09718 0.11150 Eigenvalues --- 0.11344 0.11716 0.13695 0.13973 0.14624 Eigenvalues --- 0.14816 0.15326 0.15960 0.15999 0.16197 Eigenvalues --- 0.16342 0.16419 0.16848 0.17291 0.19283 Eigenvalues --- 0.19897 0.20799 0.21455 0.21702 0.22334 Eigenvalues --- 0.24682 0.25362 0.26041 0.26628 0.27504 Eigenvalues --- 0.27983 0.30177 0.34179 0.34375 0.34433 Eigenvalues --- 0.34494 0.34672 0.34732 0.35188 0.37328 Eigenvalues --- 0.38706 0.41277 0.41883 0.41933 0.43802 Eigenvalues --- 0.48546 0.51433 0.51543 0.51567 0.52233 Eigenvalues --- 0.59625 0.76341 0.76933 0.79723 0.97938 Eigenvalues --- 1.020071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.04224 -1.04224 Cosine: 0.985 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 25 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.11551147 RMS(Int)= 0.03827334 Iteration 2 RMS(Cart)= 0.02742165 RMS(Int)= 0.01006749 Iteration 3 RMS(Cart)= 0.00967686 RMS(Int)= 0.00037793 Iteration 4 RMS(Cart)= 0.00037549 RMS(Int)= 0.00006315 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00006315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89187 0.00026 -0.00157 -0.00042 -0.00198 2.88989 R2 2.67945 0.00107 0.00203 0.00346 0.00549 2.68494 R3 2.66480 0.00089 -0.00146 0.00155 0.00008 2.66488 R4 2.07066 -0.00015 -0.00008 -0.00064 -0.00072 2.06994 R5 2.93513 0.00038 0.00102 0.00052 0.00154 2.93667 R6 2.65707 0.00031 -0.00018 0.00237 0.00219 2.65926 R7 2.07546 -0.00019 -0.00009 -0.00062 -0.00072 2.07474 R8 2.91298 -0.00033 0.00101 0.00067 0.00168 2.91466 R9 2.69482 0.00007 -0.00079 -0.00022 -0.00102 2.69381 R10 2.07529 0.00003 -0.00009 -0.00034 -0.00043 2.07485 R11 2.91097 0.00029 0.00047 0.00082 0.00128 2.91225 R12 2.71365 0.00002 -0.00005 -0.00008 -0.00013 2.71352 R13 2.07744 -0.00004 0.00015 -0.00021 -0.00006 2.07738 R14 2.90728 0.00073 0.00195 0.00331 0.00527 2.91255 R15 2.70919 0.00250 -0.00029 0.00340 0.00311 2.71230 R16 2.07484 -0.00010 -0.00007 -0.00019 -0.00026 2.07458 R17 2.68029 -0.00214 -0.00249 -0.00687 -0.00935 2.67094 R18 2.06994 0.00019 -0.00279 -0.00211 -0.00490 2.06504 R19 2.06710 0.00102 0.00110 0.00441 0.00551 2.07262 R20 3.05308 -0.00038 0.00534 0.01045 0.01578 3.06887 R21 1.84409 -0.00003 -0.00052 -0.00100 -0.00152 1.84257 R22 1.83269 0.00002 -0.00004 -0.00016 -0.00020 1.83248 R23 1.83381 -0.00018 -0.00005 0.00005 0.00000 1.83382 R24 1.82985 0.00353 0.00212 0.00774 0.00986 1.83971 R25 2.78677 0.00042 -0.00114 -0.00041 -0.00156 2.78521 R26 3.08492 -0.00043 -0.00196 -0.00852 -0.01048 3.07444 R27 3.04067 -0.00033 -0.00296 -0.00330 -0.00626 3.03441 R28 1.83537 0.00088 -0.00056 -0.00054 -0.00110 1.83427 R29 1.83579 0.00024 0.00020 0.00019 0.00039 1.83618 A1 1.93333 -0.00108 0.00541 -0.00761 -0.00219 1.93113 A2 1.93164 -0.00041 -0.00181 -0.00053 -0.00241 1.92923 A3 1.90127 0.00057 -0.00157 0.00512 0.00355 1.90483 A4 1.88018 0.00105 0.00125 -0.00114 0.00012 1.88031 A5 1.88377 0.00040 -0.00251 0.00565 0.00314 1.88691 A6 1.93321 -0.00053 -0.00068 -0.00150 -0.00218 1.93103 A7 1.86349 0.00055 -0.00260 0.00261 -0.00003 1.86346 A8 1.97882 -0.00036 -0.00100 -0.00176 -0.00277 1.97605 A9 1.89441 0.00004 0.00235 0.00111 0.00347 1.89789 A10 1.94907 -0.00004 -0.00105 -0.00087 -0.00192 1.94715 A11 1.90862 -0.00016 0.00085 -0.00038 0.00049 1.90910 A12 1.86840 -0.00002 0.00165 -0.00066 0.00100 1.86940 A13 1.93755 -0.00015 0.00043 -0.00094 -0.00054 1.93701 A14 1.95427 0.00049 -0.00083 0.00092 0.00008 1.95435 A15 1.88788 -0.00024 -0.00032 -0.00323 -0.00354 1.88433 A16 1.85729 -0.00000 0.00175 0.00493 0.00668 1.86396 A17 1.88225 -0.00006 -0.00080 -0.00192 -0.00272 1.87953 A18 1.94376 -0.00005 -0.00021 0.00024 0.00002 1.94379 A19 1.97073 0.00077 0.00140 0.00253 0.00389 1.97462 A20 1.82806 -0.00084 -0.00197 0.00003 -0.00192 1.82614 A21 1.89428 0.00003 -0.00050 -0.00107 -0.00156 1.89272 A22 1.92892 0.00025 0.00009 -0.00034 -0.00025 1.92867 A23 1.91481 -0.00040 0.00011 -0.00210 -0.00198 1.91283 A24 1.92527 0.00018 0.00082 0.00109 0.00190 1.92717 A25 2.03709 -0.00077 0.00372 -0.00159 0.00207 2.03916 A26 1.91955 -0.00105 -0.00094 -0.00044 -0.00142 1.91813 A27 1.89716 0.00039 0.00254 -0.00179 0.00071 1.89787 A28 1.93683 0.00210 -0.00870 0.00798 -0.00067 1.93616 A29 1.84831 -0.00038 0.00358 0.00030 0.00383 1.85214 A30 1.80905 -0.00024 0.00003 -0.00523 -0.00518 1.80387 A31 1.91644 0.00159 0.00978 0.01413 0.02372 1.94017 A32 1.91829 -0.00133 0.00239 -0.01098 -0.00838 1.90991 A33 1.93337 0.00052 0.00056 0.00894 0.00922 1.94259 A34 1.87763 -0.00062 -0.01329 -0.01702 -0.03023 1.84740 A35 1.95600 -0.00067 0.00042 0.00261 0.00254 1.95854 A36 1.86037 0.00038 -0.00044 0.00060 0.00012 1.86049 A37 2.11331 0.00295 -0.01043 0.00233 -0.00811 2.10520 A38 1.85752 0.00028 -0.00030 0.00615 0.00585 1.86337 A39 1.88309 0.00017 0.00005 0.00121 0.00126 1.88435 A40 1.89118 0.00002 -0.00070 0.00159 0.00089 1.89207 A41 1.97896 0.00038 -0.00381 0.00699 0.00313 1.98208 A42 1.87794 -0.00058 -0.00608 -0.01199 -0.01807 1.85987 A43 1.95472 0.00163 -0.00529 0.00426 -0.00104 1.95367 A44 1.82497 -0.00147 -0.00085 -0.00221 -0.00306 1.82192 A45 1.87460 -0.00066 0.00559 -0.00723 -0.00168 1.87292 A46 2.01990 -0.00017 0.00588 0.00517 0.01106 2.03096 A47 2.02588 -0.00068 0.00374 0.00001 0.00379 2.02966 A48 1.74110 0.00112 -0.00947 -0.00147 -0.01093 1.73017 A49 1.88900 0.00158 0.00743 0.01879 0.02622 1.91522 A50 1.91245 -0.00004 0.00420 0.00609 0.01029 1.92274 D1 3.12237 0.00003 -0.01214 0.01020 -0.00194 3.12042 D2 -1.00707 0.00014 -0.01601 0.00983 -0.00618 -1.01325 D3 1.06660 -0.00009 -0.01296 0.00866 -0.00430 1.06230 D4 -1.07657 0.00038 -0.00826 0.00350 -0.00475 -1.08132 D5 1.07718 0.00048 -0.01213 0.00313 -0.00899 1.06819 D6 -3.13234 0.00026 -0.00909 0.00197 -0.00711 -3.13945 D7 1.05291 -0.00016 -0.01133 0.00466 -0.00667 1.04624 D8 -3.07652 -0.00006 -0.01520 0.00429 -0.01091 -3.08743 D9 -1.00286 -0.00029 -0.01216 0.00313 -0.00903 -1.01189 D10 3.12949 -0.00160 -0.04140 -0.06485 -0.10625 3.02324 D11 1.01456 -0.00111 -0.04319 -0.05888 -0.10206 0.91251 D12 -1.07366 -0.00129 -0.04169 -0.05957 -0.10127 -1.17493 D13 1.16992 -0.00028 0.01173 -0.00869 0.00304 1.17296 D14 -2.99729 -0.00119 0.01806 -0.01908 -0.00102 -2.99830 D15 -0.94072 -0.00038 0.01540 -0.01378 0.00162 -0.93910 D16 0.91882 0.00002 -0.00133 0.00224 0.00090 0.91972 D17 -1.15423 -0.00020 -0.00328 -0.00396 -0.00724 -1.16148 D18 2.98066 -0.00029 -0.00225 -0.00262 -0.00487 2.97580 D19 -1.25328 0.00012 0.00241 0.00321 0.00561 -1.24767 D20 2.95686 -0.00010 0.00046 -0.00300 -0.00254 2.95432 D21 0.80857 -0.00019 0.00149 -0.00165 -0.00016 0.80841 D22 2.96522 0.00028 0.00046 0.00479 0.00524 2.97046 D23 0.89217 0.00006 -0.00149 -0.00141 -0.00290 0.88927 D24 -1.25612 -0.00003 -0.00046 -0.00007 -0.00053 -1.25664 D25 -1.33084 0.00009 0.00220 0.01560 0.01781 -1.31303 D26 0.77520 0.00051 -0.00271 0.01710 0.01438 0.78958 D27 2.86376 0.00027 -0.00123 0.01572 0.01449 2.87825 D28 -0.84307 -0.00050 0.00602 -0.00042 0.00561 -0.83746 D29 1.25678 -0.00032 0.00563 0.00058 0.00622 1.26300 D30 -2.97000 -0.00053 0.00532 0.00135 0.00668 -2.96332 D31 1.28749 0.00001 0.00637 0.00329 0.00968 1.29717 D32 -2.89585 0.00019 0.00599 0.00429 0.01028 -2.88557 D33 -0.83944 -0.00002 0.00567 0.00506 0.01074 -0.82870 D34 -2.90832 -0.00008 0.00665 0.00522 0.01187 -2.89646 D35 -0.80848 0.00010 0.00626 0.00622 0.01247 -0.79600 D36 1.24793 -0.00011 0.00595 0.00698 0.01294 1.26086 D37 -1.12633 -0.00007 -0.01068 -0.02885 -0.03954 -1.16587 D38 3.03692 -0.00017 -0.01187 -0.03145 -0.04331 2.99361 D39 0.99002 -0.00008 -0.01183 -0.03219 -0.04403 0.94599 D40 -1.37699 -0.00111 0.00641 -0.01579 -0.00935 -1.38634 D41 0.84908 0.00022 -0.00351 -0.00634 -0.00984 0.83924 D42 2.81853 -0.00040 -0.00260 -0.01372 -0.01632 2.80221 D43 2.86510 -0.00070 0.00794 -0.01720 -0.00924 2.85586 D44 -1.19202 0.00063 -0.00198 -0.00775 -0.00973 -1.20175 D45 0.77744 0.00001 -0.00107 -0.01514 -0.01621 0.76123 D46 0.73835 -0.00083 0.00679 -0.01694 -0.01014 0.72821 D47 2.96442 0.00050 -0.00313 -0.00749 -0.01063 2.95379 D48 -1.34931 -0.00012 -0.00223 -0.01488 -0.01711 -1.36643 D49 -2.92799 -0.00030 -0.00314 -0.04791 -0.05104 -2.97903 D50 -0.80054 0.00024 -0.00261 -0.04506 -0.04768 -0.84822 D51 1.32004 0.00003 -0.00187 -0.04720 -0.04907 1.27097 D52 -3.01896 0.00016 -0.03545 -0.13099 -0.16635 3.09788 D53 -0.95676 -0.00044 -0.04435 -0.14988 -0.19425 -1.15101 D54 1.09452 -0.00047 -0.04309 -0.15049 -0.19373 0.90080 D55 1.04664 0.00037 -0.02930 -0.13634 -0.16551 0.88112 D56 3.10884 -0.00022 -0.03819 -0.15523 -0.19341 2.91542 D57 -1.12307 -0.00025 -0.03693 -0.15585 -0.19289 -1.31596 D58 -0.90531 -0.00011 -0.02724 -0.13408 -0.16118 -1.06649 D59 1.15689 -0.00071 -0.03614 -0.15297 -0.18908 0.96781 D60 -3.07502 -0.00074 -0.03487 -0.15358 -0.18856 3.01961 D61 -1.01680 0.00008 -0.00428 0.00953 0.00526 -1.01154 D62 1.26381 -0.00012 -0.00720 0.01349 0.00634 1.27015 D63 -3.04249 0.00022 -0.00681 0.01453 0.00777 -3.03472 D64 -1.37625 0.00064 0.22284 0.22142 0.44407 -0.93218 D65 2.81971 0.00170 0.22210 0.23673 0.45904 -3.00444 D66 0.78026 0.00199 0.23077 0.24501 0.47576 1.25601 D67 2.71798 -0.00233 0.02185 -0.06290 -0.04103 2.67694 D68 0.51768 -0.00210 0.01840 -0.07042 -0.05203 0.46566 D69 -1.32128 -0.00253 0.02720 -0.06535 -0.03816 -1.35943 D70 1.93908 0.00097 -0.02728 0.02410 -0.00321 1.93587 D71 -0.21984 0.00010 -0.02362 0.01704 -0.00660 -0.22645 D72 -2.40687 0.00023 -0.02483 0.01522 -0.00956 -2.41643 D73 -1.80429 -0.00075 0.03659 0.00157 0.03814 -1.76615 D74 0.39809 0.00037 0.03690 0.00125 0.03817 0.43625 D75 2.58100 0.00059 0.03951 0.00663 0.04614 2.62714 Item Value Threshold Converged? Maximum Force 0.003531 0.002500 NO RMS Force 0.000826 0.001667 YES Maximum Displacement 0.537954 0.010000 NO RMS Displacement 0.112844 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529263 0.000000 3 C 2.474850 1.554017 0.000000 4 C 2.855145 2.551559 1.542373 0.000000 5 C 2.380559 2.945276 2.573298 1.541096 0.000000 6 C 3.023596 3.853307 3.357026 2.625820 1.541253 7 O 1.420810 2.426839 3.752428 4.191639 3.595451 8 O 2.452708 1.407222 2.450046 3.077761 3.578537 9 O 2.957180 2.470827 1.425501 2.383637 3.062414 10 O 3.535288 2.978807 2.357882 1.435930 2.446870 11 O 1.410192 2.416688 2.867499 2.437388 1.435287 12 O 3.496627 4.700691 4.559278 3.846703 2.438459 13 P 2.646963 3.967517 5.120137 5.257333 4.242389 14 O 3.840944 4.970802 6.268191 6.605748 5.681656 15 O 2.847465 4.361688 5.109261 5.069852 3.825608 16 O 3.322902 4.568152 5.590558 5.329937 4.182383 17 H 1.095367 2.153335 2.683801 3.160201 2.608883 18 H 2.150100 1.097908 2.180114 3.491455 3.917010 19 H 3.420291 2.161712 1.097964 2.147922 3.483781 20 H 3.794626 3.486716 2.158769 1.099305 2.172527 21 H 3.260615 3.834693 3.481735 2.160388 1.097820 22 H 4.038782 4.673835 3.877672 2.925794 2.165677 23 H 2.895426 3.605622 3.078027 2.852245 2.192400 24 H 2.725455 1.929369 2.483133 2.608445 3.154556 25 H 3.381701 2.683016 1.955794 3.230435 3.955833 26 H 4.048220 3.773502 3.214355 1.970691 2.526231 27 H 2.929128 4.311176 4.494783 3.978665 2.527500 28 H 3.521798 4.971297 5.723052 5.825904 4.640577 29 H 4.040478 5.136097 6.281025 6.078640 5.031700 6 7 8 9 10 6 C 0.000000 7 O 4.187120 0.000000 8 O 4.818209 2.881491 0.000000 9 O 3.156364 4.247749 3.693797 0.000000 10 O 3.841408 4.624169 2.805383 3.581861 0.000000 11 O 2.452806 2.286463 2.901915 3.535619 2.955503 12 O 1.413398 4.280631 5.583060 4.397321 4.874112 13 P 4.534507 1.623976 4.378059 5.461970 5.732847 14 O 5.899339 2.568657 5.311251 6.535614 7.053421 15 O 3.569095 2.568507 5.132921 5.108493 5.868242 16 O 4.724213 2.601448 4.637609 6.182455 5.523506 17 H 2.656567 2.046008 3.374180 2.590820 4.173884 18 H 4.589934 2.679780 2.023538 2.665836 3.978344 19 H 4.358697 4.563105 2.592869 2.092432 2.450066 20 H 2.761673 5.182169 4.090711 2.515165 2.090880 21 H 2.126084 4.283847 4.177761 4.085372 2.570924 22 H 1.092772 5.254625 5.583791 3.590680 4.101564 23 H 1.096781 4.091496 4.798556 2.466534 4.227562 24 H 4.567694 3.338957 0.975046 3.859878 1.997816 25 H 4.042083 4.491552 3.892915 0.969708 4.271445 26 H 3.910459 5.074378 3.549187 4.320903 0.970413 27 H 1.931308 3.471309 5.146974 4.453576 4.909627 28 H 4.177998 3.145879 5.838861 5.535539 6.714584 29 H 5.673580 3.108069 4.997910 6.965385 6.111777 11 12 13 14 15 11 O 0.000000 12 O 2.803868 0.000000 13 P 2.937589 4.095771 0.000000 14 O 4.366523 5.406063 1.473872 0.000000 15 O 2.936022 2.849451 1.626922 2.636088 0.000000 16 O 2.916482 4.149253 1.605738 2.616722 2.460575 17 H 2.068196 3.127558 2.935143 4.026313 2.610960 18 H 3.349575 5.403055 4.262192 4.998983 4.718590 19 H 3.799108 5.606945 6.030388 7.113285 6.157626 20 H 3.375232 4.106073 6.181682 7.541599 5.787179 21 H 1.998278 2.656789 4.707261 6.179331 4.316277 22 H 3.375854 2.008837 5.600496 6.973759 4.579350 23 H 2.857522 2.091143 4.599771 5.832998 3.612658 24 H 2.681246 5.357192 4.663023 5.757416 5.301671 25 H 4.226834 5.201954 5.798845 6.708251 5.559966 26 H 3.151003 4.796255 5.970880 7.350009 6.036621 27 H 2.353899 0.973531 3.134225 4.438657 1.911934 28 H 3.826773 3.420674 2.157656 2.652391 0.970653 29 H 3.723446 5.113775 2.144350 2.668267 3.286061 16 17 18 19 20 16 O 0.000000 17 H 3.878855 0.000000 18 H 5.152076 2.456313 0.000000 19 H 6.452348 3.719626 2.566945 0.000000 20 H 6.267662 3.873328 4.298092 2.541967 0.000000 21 H 4.266320 3.608600 4.871886 4.246416 2.614429 22 H 5.672302 3.682230 5.428956 4.744250 2.654245 23 H 5.139545 2.199741 4.117667 4.097908 2.948550 24 H 4.625185 3.680912 2.812532 2.611066 3.623691 25 H 6.688196 2.983532 2.476491 2.303762 3.392149 26 H 5.519096 4.688574 4.824999 3.396804 2.422436 27 H 3.274154 2.642193 4.963802 5.570232 4.468579 28 H 3.224614 3.078560 5.153523 6.771414 6.485390 29 H 0.971667 4.681233 5.656468 7.063924 7.061093 21 22 23 24 25 21 H 0.000000 22 H 2.413254 0.000000 23 H 3.055105 1.755514 0.000000 24 H 3.553148 5.223542 4.745166 0.000000 25 H 4.998247 4.513006 3.242488 4.253739 0.000000 26 H 2.221253 4.041521 4.518751 2.648381 5.095222 27 H 2.856704 2.806562 2.397628 5.021449 5.171250 28 H 5.195521 5.148483 4.040246 6.105972 5.881374 29 H 5.065692 6.614731 6.079012 5.019933 7.415778 26 27 28 29 26 H 0.000000 27 H 4.907807 0.000000 28 H 6.932735 2.592075 0.000000 29 H 6.100637 4.242449 3.927674 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019839 -0.505535 -0.450927 2 6 0 1.148429 -1.527315 -0.595484 3 6 0 2.471868 -0.720607 -0.708174 4 6 0 2.610152 0.279365 0.457952 5 6 0 1.336277 1.113824 0.694380 6 6 0 1.103106 2.310116 -0.249008 7 8 0 -1.239454 -1.158321 -0.368747 8 8 0 1.196287 -2.454420 0.462087 9 8 0 2.532139 0.039915 -1.912345 10 8 0 2.896460 -0.537169 1.603899 11 8 0 0.187626 0.253777 0.725481 12 8 0 -0.122238 2.954007 0.036700 13 15 0 -2.589097 -0.314477 -0.046743 14 8 0 -3.790563 -0.965865 -0.598531 15 8 0 -2.267066 1.185373 -0.588614 16 8 0 -2.602111 -0.017965 1.531328 17 1 0 0.009309 0.144988 -1.332140 18 1 0 0.990415 -2.099084 -1.519342 19 1 0 3.307464 -1.429639 -0.640515 20 1 0 3.455104 0.949089 0.243483 21 1 0 1.369932 1.528760 1.710207 22 1 0 1.880172 3.060407 -0.083534 23 1 0 1.177703 2.008515 -1.300864 24 1 0 1.572644 -1.985939 1.229938 25 1 0 2.582810 -0.580609 -2.655793 26 1 0 2.848553 0.020091 2.396911 27 1 0 -0.809374 2.264670 0.016153 28 1 0 -2.812155 1.376055 -1.368797 29 1 0 -3.202785 -0.633902 1.982935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7549102 0.3609527 0.3077810 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1521.8670106476 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85020430 A.U. after 15 cycles Convg = 0.7531D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024333150 RMS 0.003069252 Step number 26 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.14D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00184 0.00387 0.00467 0.00631 0.00764 Eigenvalues --- 0.01094 0.01118 0.01371 0.01508 0.02307 Eigenvalues --- 0.03077 0.03443 0.03874 0.04410 0.04795 Eigenvalues --- 0.04899 0.05054 0.05377 0.05420 0.05719 Eigenvalues --- 0.05781 0.06055 0.06367 0.06625 0.06771 Eigenvalues --- 0.07159 0.07500 0.07764 0.09736 0.11230 Eigenvalues --- 0.11540 0.11882 0.13757 0.14078 0.14629 Eigenvalues --- 0.14819 0.15295 0.15986 0.16109 0.16218 Eigenvalues --- 0.16437 0.16729 0.16872 0.17298 0.19286 Eigenvalues --- 0.19903 0.20973 0.21632 0.21938 0.22343 Eigenvalues --- 0.25193 0.25956 0.26624 0.27500 0.27950 Eigenvalues --- 0.29913 0.33546 0.34179 0.34379 0.34433 Eigenvalues --- 0.34494 0.34679 0.35098 0.35345 0.37827 Eigenvalues --- 0.38731 0.41286 0.41817 0.42164 0.43858 Eigenvalues --- 0.49956 0.51532 0.51567 0.51821 0.53216 Eigenvalues --- 0.59649 0.76490 0.76948 0.79767 0.98021 Eigenvalues --- 1.020141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.44857 0.77917 -0.22775 Cosine: 0.987 > 0.840 Length: 0.864 GDIIS step was calculated using 3 of the last 26 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.07958168 RMS(Int)= 0.00617186 Iteration 2 RMS(Cart)= 0.00614558 RMS(Int)= 0.00012689 Iteration 3 RMS(Cart)= 0.00011418 RMS(Int)= 0.00005014 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88989 0.00028 0.00015 0.00250 0.00264 2.89252 R2 2.68494 0.00386 -0.00112 0.00311 0.00199 2.68694 R3 2.66488 0.00591 -0.00047 0.00673 0.00622 2.67109 R4 2.06994 0.00074 0.00020 0.00018 0.00038 2.07033 R5 2.93667 -0.00073 -0.00018 -0.00175 -0.00193 2.93474 R6 2.65926 -0.00072 -0.00075 0.00057 -0.00018 2.65909 R7 2.07474 -0.00030 0.00020 -0.00134 -0.00114 2.07360 R8 2.91466 -0.00123 -0.00022 -0.00369 -0.00387 2.91079 R9 2.69381 -0.00018 0.00008 -0.00014 -0.00006 2.69374 R10 2.07485 0.00008 0.00011 -0.00057 -0.00046 2.07439 R11 2.91225 0.00005 -0.00026 -0.00153 -0.00178 2.91047 R12 2.71352 -0.00028 0.00003 0.00087 0.00089 2.71441 R13 2.07738 0.00004 0.00006 -0.00040 -0.00034 2.07705 R14 2.91255 0.00077 -0.00107 0.00468 0.00362 2.91616 R15 2.71230 0.00730 -0.00107 0.00971 0.00863 2.72093 R16 2.07458 0.00004 0.00006 -0.00012 -0.00006 2.07452 R17 2.67094 -0.00056 0.00220 -0.00675 -0.00455 2.66639 R18 2.06504 0.00235 0.00070 -0.00124 -0.00054 2.06450 R19 2.07262 0.00111 -0.00141 0.00499 0.00358 2.07620 R20 3.06887 -0.00343 -0.00336 0.00217 -0.00119 3.06768 R21 1.84257 0.00042 0.00032 -0.00091 -0.00059 1.84198 R22 1.83248 0.00001 0.00005 -0.00011 -0.00006 1.83243 R23 1.83382 -0.00018 -0.00001 -0.00026 -0.00028 1.83354 R24 1.83971 -0.00089 -0.00247 0.00729 0.00481 1.84452 R25 2.78521 0.00085 0.00014 0.00015 0.00029 2.78550 R26 3.07444 -0.00026 0.00272 -0.00918 -0.00646 3.06797 R27 3.03441 0.00169 0.00107 -0.00715 -0.00607 3.02833 R28 1.83427 0.00129 0.00018 0.00081 0.00098 1.83525 R29 1.83618 -0.00010 -0.00006 0.00058 0.00052 1.83670 A1 1.93113 -0.01019 0.00235 -0.02180 -0.01936 1.91177 A2 1.92923 -0.00193 0.00021 0.00523 0.00519 1.93443 A3 1.90483 0.00119 -0.00161 0.00562 0.00408 1.90891 A4 1.88031 0.00798 0.00035 0.00206 0.00250 1.88280 A5 1.88691 0.00358 -0.00176 0.01112 0.00933 1.89623 A6 1.93103 -0.00055 0.00048 -0.00241 -0.00191 1.92912 A7 1.86346 0.00282 -0.00079 0.01039 0.00950 1.87296 A8 1.97605 -0.00091 0.00057 0.00092 0.00148 1.97753 A9 1.89789 -0.00079 -0.00038 -0.00343 -0.00376 1.89412 A10 1.94715 -0.00109 0.00029 -0.00216 -0.00188 1.94527 A11 1.90910 -0.00038 0.00011 -0.00028 -0.00013 1.90897 A12 1.86940 0.00031 0.00019 -0.00560 -0.00543 1.86397 A13 1.93701 -0.00072 0.00030 -0.00308 -0.00283 1.93418 A14 1.95435 0.00137 -0.00028 0.00307 0.00281 1.95716 A15 1.88433 -0.00059 0.00102 -0.00376 -0.00273 1.88160 A16 1.86396 0.00014 -0.00158 0.00367 0.00209 1.86605 A17 1.87953 -0.00013 0.00062 -0.00200 -0.00136 1.87817 A18 1.94379 -0.00012 -0.00007 0.00195 0.00187 1.94566 A19 1.97462 0.00283 -0.00080 0.00128 0.00036 1.97497 A20 1.82614 -0.00205 0.00000 0.00035 0.00042 1.82656 A21 1.89272 0.00001 0.00034 -0.00207 -0.00171 1.89101 A22 1.92867 0.00011 0.00010 0.00061 0.00075 1.92943 A23 1.91283 -0.00144 0.00066 -0.00077 -0.00008 1.91275 A24 1.92717 0.00056 -0.00035 0.00062 0.00025 1.92741 A25 2.03916 -0.00557 0.00049 -0.00500 -0.00462 2.03454 A26 1.91813 -0.00295 0.00016 0.00032 0.00041 1.91854 A27 1.89787 0.00095 0.00056 -0.00718 -0.00662 1.89125 A28 1.93616 0.00870 -0.00246 0.01771 0.01532 1.95148 A29 1.85214 -0.00005 -0.00011 -0.00362 -0.00381 1.84833 A30 1.80387 -0.00053 0.00165 -0.00296 -0.00129 1.80258 A31 1.94017 0.00278 -0.00451 0.01952 0.01491 1.95508 A32 1.90991 -0.00397 0.00339 -0.01695 -0.01350 1.89642 A33 1.94259 -0.00043 -0.00275 0.00904 0.00614 1.94873 A34 1.84740 -0.00011 0.00549 -0.02245 -0.01691 1.83049 A35 1.95854 0.00051 -0.00068 0.00728 0.00642 1.96496 A36 1.86049 0.00097 -0.00017 0.00011 -0.00005 1.86045 A37 2.10520 0.02433 -0.00064 0.02765 0.02701 2.13221 A38 1.86337 -0.00093 -0.00194 0.00189 -0.00005 1.86332 A39 1.88435 -0.00007 -0.00039 0.00118 0.00080 1.88515 A40 1.89207 -0.00006 -0.00050 -0.00208 -0.00258 1.88949 A41 1.98208 0.00103 -0.00216 0.01418 0.01180 1.99388 A42 1.85987 0.00619 0.00386 0.00127 0.00513 1.86500 A43 1.95367 0.00047 -0.00129 0.00614 0.00484 1.95852 A44 1.82192 0.00180 0.00071 -0.00219 -0.00146 1.82045 A45 1.87292 -0.00143 0.00225 -0.00516 -0.00292 1.87000 A46 2.03096 -0.00359 -0.00170 0.00014 -0.00156 2.02941 A47 2.02966 -0.00068 -0.00005 -0.00192 -0.00197 2.02770 A48 1.73017 0.00395 0.00055 0.00199 0.00256 1.73273 A49 1.91522 0.00124 -0.00602 0.01771 0.01168 1.92691 A50 1.92274 -0.00072 -0.00197 0.00229 0.00033 1.92307 D1 3.12042 -0.00054 -0.00311 0.03223 0.02914 -3.13362 D2 -1.01325 -0.00049 -0.00296 0.03747 0.03452 -0.97872 D3 1.06230 -0.00121 -0.00262 0.02870 0.02610 1.08840 D4 -1.08132 0.00163 -0.00103 0.02420 0.02319 -1.05813 D5 1.06819 0.00168 -0.00088 0.02944 0.02858 1.09677 D6 -3.13945 0.00097 -0.00054 0.02067 0.02015 -3.11929 D7 1.04624 0.00048 -0.00137 0.02825 0.02688 1.07312 D8 -3.08743 0.00053 -0.00121 0.03349 0.03226 -3.05517 D9 -1.01189 -0.00018 -0.00087 0.02472 0.02384 -0.98805 D10 3.02324 0.00071 0.02094 -0.04670 -0.02581 2.99743 D11 0.91251 0.00415 0.01906 -0.04136 -0.02221 0.89030 D12 -1.17493 -0.00162 0.01927 -0.04580 -0.02656 -1.20149 D13 1.17296 -0.00234 0.00264 -0.03820 -0.03555 1.13741 D14 -2.99830 -0.01094 0.00587 -0.06045 -0.05459 -3.05289 D15 -0.93910 -0.00218 0.00422 -0.04715 -0.04289 -0.98199 D16 0.91972 0.00047 -0.00069 0.00409 0.00333 0.92305 D17 -1.16148 -0.00013 0.00128 -0.00052 0.00073 -1.16074 D18 2.97580 -0.00045 0.00085 -0.00236 -0.00155 2.97425 D19 -1.24767 0.00037 -0.00104 -0.00279 -0.00385 -1.25152 D20 2.95432 -0.00023 0.00094 -0.00740 -0.00645 2.94788 D21 0.80841 -0.00055 0.00051 -0.00924 -0.00873 0.79968 D22 2.97046 0.00090 -0.00152 0.00564 0.00409 2.97455 D23 0.88927 0.00029 0.00046 0.00103 0.00149 0.89076 D24 -1.25664 -0.00003 0.00003 -0.00081 -0.00079 -1.25743 D25 -1.31303 -0.00104 -0.00497 0.06018 0.05526 -1.25777 D26 0.78958 0.00119 -0.00539 0.07276 0.06732 0.85690 D27 2.87825 0.00029 -0.00497 0.06764 0.06268 2.94093 D28 -0.83746 -0.00159 0.00007 -0.01655 -0.01647 -0.85393 D29 1.26300 -0.00122 -0.00024 -0.01486 -0.01509 1.24791 D30 -2.96332 -0.00162 -0.00048 -0.01494 -0.01540 -2.97872 D31 1.29717 -0.00025 -0.00111 -0.01225 -0.01337 1.28379 D32 -2.88557 0.00012 -0.00142 -0.01056 -0.01199 -2.89756 D33 -0.82870 -0.00028 -0.00166 -0.01064 -0.01230 -0.84100 D34 -2.89646 -0.00039 -0.00172 -0.00904 -0.01077 -2.90722 D35 -0.79600 -0.00002 -0.00203 -0.00735 -0.00939 -0.80539 D36 1.26086 -0.00042 -0.00227 -0.00743 -0.00969 1.25117 D37 -1.16587 -0.00002 0.00924 -0.03294 -0.02373 -1.18960 D38 2.99361 -0.00005 0.01007 -0.03342 -0.02331 2.97030 D39 0.94599 0.00009 0.01031 -0.03425 -0.02395 0.92205 D40 -1.38634 -0.00391 0.00493 -0.01548 -0.01050 -1.39684 D41 0.83924 0.00089 0.00204 0.00544 0.00750 0.84674 D42 2.80221 -0.00077 0.00437 -0.00171 0.00268 2.80489 D43 2.85586 -0.00320 0.00537 -0.01716 -0.01176 2.84411 D44 -1.20175 0.00159 0.00247 0.00377 0.00624 -1.19550 D45 0.76123 -0.00006 0.00481 -0.00339 0.00142 0.76265 D46 0.72821 -0.00302 0.00530 -0.01782 -0.01250 0.71571 D47 2.95379 0.00178 0.00240 0.00311 0.00550 2.95928 D48 -1.36643 0.00012 0.00474 -0.00405 0.00068 -1.36575 D49 -2.97903 -0.00094 0.01520 -0.01818 -0.00293 -2.98196 D50 -0.84822 0.00127 0.01430 -0.01609 -0.00184 -0.85006 D51 1.27097 -0.00010 0.01497 -0.01625 -0.00128 1.26969 D52 3.09788 0.00316 0.04180 0.04835 0.09015 -3.09516 D53 -1.15101 0.00225 0.04791 0.02205 0.06991 -1.08110 D54 0.90080 0.00071 0.04813 0.01704 0.06509 0.96589 D55 0.88112 0.00411 0.04343 0.03587 0.07936 0.96048 D56 2.91542 0.00320 0.04953 0.00957 0.05912 2.97454 D57 -1.31596 0.00166 0.04975 0.00456 0.05430 -1.26166 D58 -1.06649 0.00074 0.04269 0.03304 0.07579 -0.99070 D59 0.96781 -0.00017 0.04879 0.00674 0.05555 1.02335 D60 3.01961 -0.00171 0.04901 0.00173 0.05073 3.07034 D61 -1.01154 0.00090 -0.00298 0.01950 0.01662 -0.99492 D62 1.27015 -0.00197 -0.00422 0.02735 0.02326 1.29341 D63 -3.03472 0.00139 -0.00455 0.02916 0.02472 -3.01000 D64 -0.93218 -0.00219 -0.07222 0.28742 0.21511 -0.71707 D65 -3.00444 0.00114 -0.07719 0.31068 0.23353 -2.77091 D66 1.25601 -0.00022 -0.07982 0.32009 0.24032 1.49634 D67 2.67694 0.00025 0.01971 -0.05290 -0.03319 2.64376 D68 0.46566 0.00318 0.02213 -0.05536 -0.03324 0.43242 D69 -1.35943 -0.00138 0.02044 -0.05492 -0.03448 -1.39392 D70 1.93587 0.00023 -0.00736 -0.02105 -0.02842 1.90745 D71 -0.22645 0.00054 -0.00516 -0.02736 -0.03253 -0.25897 D72 -2.41643 0.00051 -0.00460 -0.02648 -0.03107 -2.44750 D73 -1.76615 0.00150 -0.00084 0.05441 0.05355 -1.71260 D74 0.43625 0.00043 -0.00076 0.05688 0.05613 0.49238 D75 2.62714 -0.00156 -0.00248 0.05742 0.05495 2.68209 Item Value Threshold Converged? Maximum Force 0.024333 0.002500 NO RMS Force 0.003069 0.001667 NO Maximum Displacement 0.535698 0.010000 NO RMS Displacement 0.082505 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530658 0.000000 3 C 2.483851 1.552997 0.000000 4 C 2.863988 2.546547 1.540323 0.000000 5 C 2.396317 2.947959 2.571101 1.540153 0.000000 6 C 3.070675 3.873008 3.358235 2.622906 1.543167 7 O 1.421865 2.412508 3.749621 4.186631 3.612931 8 O 2.455013 1.407129 2.447549 3.073037 3.590680 9 O 2.969979 2.472274 1.425467 2.383772 3.054412 10 O 3.527663 2.964560 2.356970 1.436404 2.447101 11 O 1.413481 2.424844 2.872230 2.440625 1.439855 12 O 3.626101 4.790296 4.599607 3.851207 2.450478 13 P 2.667330 3.965014 5.145343 5.286684 4.302071 14 O 3.850543 4.956876 6.278452 6.624780 5.733716 15 O 2.867336 4.384407 5.172580 5.125337 3.882612 16 O 3.358999 4.565079 5.620497 5.375382 4.280824 17 H 1.095570 2.157706 2.712034 3.196578 2.643271 18 H 2.148086 1.097302 2.178671 3.486767 3.917917 19 H 3.425625 2.158591 1.097721 2.144937 3.481838 20 H 3.810026 3.482731 2.155573 1.099126 2.171506 21 H 3.270573 3.832924 3.476381 2.154620 1.097790 22 H 4.064467 4.652542 3.826248 2.879588 2.157201 23 H 2.927783 3.630217 3.104355 2.880402 2.199932 24 H 2.701956 1.929028 2.506864 2.619187 3.155253 25 H 3.407819 2.696498 1.956279 3.228677 3.954641 26 H 4.041277 3.761111 3.212211 1.969273 2.525448 27 H 3.117357 4.457223 4.584506 3.958544 2.463580 28 H 3.515887 4.975572 5.764022 5.859265 4.668569 29 H 4.047206 5.085771 6.262276 6.083610 5.107189 6 7 8 9 10 6 C 0.000000 7 O 4.259871 0.000000 8 O 4.842920 2.846197 0.000000 9 O 3.149758 4.266733 3.692898 0.000000 10 O 3.839472 4.585104 2.787565 3.583947 0.000000 11 O 2.470973 2.292055 2.926627 3.532264 2.955146 12 O 1.410990 4.467264 5.676071 4.427668 4.876103 13 P 4.678970 1.623347 4.336858 5.523406 5.709854 14 O 6.033381 2.572426 5.261960 6.580004 7.023616 15 O 3.733484 2.563850 5.115218 5.220068 5.867664 16 O 4.910556 2.595567 4.585718 6.251386 5.504558 17 H 2.729263 2.053795 3.377256 2.626261 4.191759 18 H 4.609877 2.670119 2.019037 2.668163 3.965125 19 H 4.355260 4.548513 2.583794 2.093514 2.451555 20 H 2.752242 5.188082 4.081771 2.519146 2.091329 21 H 2.124806 4.292106 4.185082 4.076836 2.565324 22 H 1.092487 5.311987 5.567487 3.531564 4.064018 23 H 1.098676 4.145412 4.826763 2.487915 4.252138 24 H 4.577471 3.263063 0.974733 3.878994 2.001057 25 H 4.044845 4.527637 3.898735 0.969679 4.270463 26 H 3.904716 5.037457 3.536609 4.320586 0.970266 27 H 1.934519 3.721662 5.249761 4.588225 4.841200 28 H 4.301965 3.135829 5.811183 5.621650 6.700585 29 H 5.844462 3.078535 4.888737 6.991462 6.046012 11 12 13 14 15 11 O 0.000000 12 O 2.879378 0.000000 13 P 2.961466 4.373959 0.000000 14 O 4.389214 5.683537 1.474023 0.000000 15 O 2.920601 3.129722 1.623502 2.631986 0.000000 16 O 2.981067 4.466387 1.602524 2.612481 2.458200 17 H 2.069873 3.274788 2.981049 4.047310 2.682420 18 H 3.354110 5.503522 4.259399 4.980125 4.750360 19 H 3.806051 5.637427 6.037248 7.103683 6.209989 20 H 3.379153 4.080980 6.232499 7.580891 5.875933 21 H 2.001127 2.634875 4.754389 6.225678 4.346800 22 H 3.388305 1.994013 5.752930 7.118880 4.770521 23 H 2.857839 2.094916 4.714141 5.932322 3.759652 24 H 2.673783 5.406622 4.575864 5.666946 5.238287 25 H 4.236097 5.255258 5.872993 6.765492 5.688523 26 H 3.149272 4.777265 5.948997 7.325233 6.025773 27 H 2.370402 0.976079 3.452180 4.774189 2.259622 28 H 3.790955 3.653096 2.162940 2.661930 0.971173 29 H 3.771918 5.432807 2.141859 2.674673 3.295133 16 17 18 19 20 16 O 0.000000 17 H 3.947496 0.000000 18 H 5.143330 2.448854 0.000000 19 H 6.456599 3.743092 2.563545 0.000000 20 H 6.335863 3.922940 4.295013 2.533480 0.000000 21 H 4.359341 3.638089 4.869319 4.240460 2.607932 22 H 5.876851 3.739051 5.405888 4.681122 2.590638 23 H 5.285430 2.255701 4.140487 4.124470 2.985214 24 H 4.522070 3.673217 2.813798 2.647201 3.635514 25 H 6.761063 3.025817 2.494228 2.297959 3.387376 26 H 5.505867 4.707131 4.813049 3.396624 2.420500 27 H 3.514621 2.905551 5.161661 5.644582 4.430522 28 H 3.236248 3.106366 5.167622 6.805602 6.552078 29 H 0.971942 4.722316 5.597703 7.010514 7.088587 21 22 23 24 25 21 H 0.000000 22 H 2.420649 0.000000 23 H 3.060677 1.756775 0.000000 24 H 3.544430 5.202438 4.767419 0.000000 25 H 4.994590 4.457246 3.268824 4.280575 0.000000 26 H 2.214376 4.011708 4.538286 2.644330 5.092620 27 H 2.674541 2.779391 2.497600 5.030844 5.355927 28 H 5.204766 5.308585 4.145639 6.036132 5.988835 29 H 5.145154 6.803210 6.206491 4.861202 7.442366 26 27 28 29 26 H 0.000000 27 H 4.774852 0.000000 28 H 6.910248 2.913169 0.000000 29 H 6.049247 4.483911 3.959670 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004093 -0.479286 -0.481123 2 6 0 1.083490 -1.549758 -0.600140 3 6 0 2.448464 -0.814151 -0.686908 4 6 0 2.612407 0.175379 0.482086 5 6 0 1.388099 1.088904 0.678583 6 6 0 1.274878 2.304047 -0.265861 7 8 0 -1.277933 -1.104009 -0.387568 8 8 0 1.066481 -2.480359 0.455182 9 8 0 2.576754 -0.060068 -1.889762 10 8 0 2.811737 -0.655785 1.636508 11 8 0 0.183271 0.300517 0.682807 12 8 0 0.154112 3.106222 0.036285 13 15 0 -2.628397 -0.267364 -0.053612 14 8 0 -3.829320 -0.891351 -0.637708 15 8 0 -2.294513 1.244644 -0.541579 16 8 0 -2.655816 -0.027450 1.530614 17 1 0 0.010454 0.154473 -1.374662 18 1 0 0.915647 -2.115973 -1.524965 19 1 0 3.242008 -1.567417 -0.598199 20 1 0 3.504031 0.789639 0.292954 21 1 0 1.423573 1.500693 1.695595 22 1 0 2.137435 2.954526 -0.103380 23 1 0 1.304695 2.001174 -1.321544 24 1 0 1.396065 -2.014958 1.245676 25 1 0 2.632809 -0.683779 -2.630114 26 1 0 2.776347 -0.092997 2.426085 27 1 0 -0.583214 2.498648 0.236123 28 1 0 -2.806004 1.464313 -1.337380 29 1 0 -3.225534 -0.687579 1.959944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7348806 0.3573712 0.3017019 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1513.4854662602 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85027526 A.U. after 12 cycles Convg = 0.7151D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006221847 RMS 0.001353769 Step number 27 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.01D-02 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00384 0.00431 0.00495 0.00638 0.00760 Eigenvalues --- 0.01091 0.01149 0.01381 0.01525 0.02306 Eigenvalues --- 0.03037 0.03391 0.03901 0.04420 0.04842 Eigenvalues --- 0.05006 0.05255 0.05364 0.05415 0.05703 Eigenvalues --- 0.05843 0.06114 0.06346 0.06684 0.06796 Eigenvalues --- 0.07212 0.07459 0.07806 0.09728 0.11204 Eigenvalues --- 0.11662 0.11990 0.13796 0.13990 0.14643 Eigenvalues --- 0.14839 0.15370 0.15985 0.16089 0.16215 Eigenvalues --- 0.16442 0.16651 0.16904 0.17356 0.19273 Eigenvalues --- 0.19931 0.21017 0.21560 0.22008 0.22551 Eigenvalues --- 0.25197 0.26045 0.26639 0.27386 0.28015 Eigenvalues --- 0.29760 0.34161 0.34373 0.34423 0.34491 Eigenvalues --- 0.34564 0.34681 0.35155 0.36383 0.37859 Eigenvalues --- 0.39015 0.41287 0.41961 0.43405 0.44122 Eigenvalues --- 0.50927 0.51533 0.51567 0.51777 0.54096 Eigenvalues --- 0.61352 0.76413 0.76919 0.79664 0.98040 Eigenvalues --- 1.020131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.57606 0.42394 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 27 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02404354 RMS(Int)= 0.00118611 Iteration 2 RMS(Cart)= 0.00124686 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89252 0.00104 -0.00031 0.00183 0.00152 2.89405 R2 2.68694 -0.00322 -0.00024 -0.00147 -0.00171 2.68523 R3 2.67109 0.00063 -0.00073 0.00162 0.00089 2.67199 R4 2.07033 0.00065 -0.00005 0.00043 0.00039 2.07072 R5 2.93474 -0.00015 0.00023 -0.00118 -0.00095 2.93379 R6 2.65909 -0.00078 0.00002 -0.00049 -0.00047 2.65862 R7 2.07360 -0.00010 0.00013 -0.00002 0.00011 2.07371 R8 2.91079 0.00013 0.00046 -0.00129 -0.00084 2.90995 R9 2.69374 -0.00033 0.00001 0.00003 0.00004 2.69378 R10 2.07439 0.00017 0.00005 0.00010 0.00016 2.07455 R11 2.91047 -0.00074 0.00021 -0.00028 -0.00007 2.91039 R12 2.71441 -0.00073 -0.00011 -0.00083 -0.00094 2.71347 R13 2.07705 0.00012 0.00004 0.00007 0.00011 2.07716 R14 2.91616 -0.00464 -0.00043 -0.00338 -0.00381 2.91236 R15 2.72093 -0.00133 -0.00102 0.00006 -0.00096 2.71998 R16 2.07452 0.00030 0.00001 0.00023 0.00023 2.07475 R17 2.66639 0.00325 0.00054 0.00164 0.00218 2.66857 R18 2.06450 0.00321 0.00006 0.00291 0.00297 2.06747 R19 2.07620 -0.00030 -0.00042 0.00008 -0.00034 2.07586 R20 3.06768 -0.00383 0.00014 -0.00276 -0.00262 3.06506 R21 1.84198 0.00036 0.00007 0.00003 0.00010 1.84208 R22 1.83243 -0.00010 0.00001 -0.00001 -0.00001 1.83242 R23 1.83354 0.00008 0.00003 -0.00012 -0.00008 1.83345 R24 1.84452 -0.00167 -0.00057 -0.00096 -0.00153 1.84300 R25 2.78550 0.00131 -0.00003 0.00082 0.00078 2.78628 R26 3.06797 0.00087 0.00076 -0.00197 -0.00121 3.06677 R27 3.02833 0.00477 0.00072 0.00081 0.00153 3.02986 R28 1.83525 0.00007 -0.00012 0.00016 0.00005 1.83530 R29 1.83670 -0.00050 -0.00006 -0.00018 -0.00025 1.83646 A1 1.91177 -0.00006 0.00228 -0.00721 -0.00494 1.90683 A2 1.93443 -0.00028 -0.00061 0.00016 -0.00043 1.93399 A3 1.90891 0.00070 -0.00048 0.00332 0.00284 1.91174 A4 1.88280 0.00022 -0.00029 -0.00005 -0.00036 1.88244 A5 1.89623 -0.00016 -0.00110 0.00375 0.00265 1.89889 A6 1.92912 -0.00042 0.00023 -0.00005 0.00018 1.92929 A7 1.87296 0.00006 -0.00112 0.00473 0.00362 1.87659 A8 1.97753 0.00012 -0.00017 -0.00132 -0.00149 1.97604 A9 1.89412 -0.00034 0.00044 -0.00174 -0.00130 1.89282 A10 1.94527 0.00014 0.00022 -0.00065 -0.00043 1.94485 A11 1.90897 0.00012 0.00002 0.00001 0.00002 1.90899 A12 1.86397 -0.00012 0.00064 -0.00113 -0.00049 1.86348 A13 1.93418 0.00047 0.00033 -0.00044 -0.00010 1.93408 A14 1.95716 -0.00026 -0.00033 0.00088 0.00054 1.95770 A15 1.88160 0.00034 0.00032 0.00033 0.00065 1.88225 A16 1.86605 -0.00056 -0.00025 -0.00065 -0.00090 1.86515 A17 1.87817 -0.00013 0.00016 0.00007 0.00023 1.87840 A18 1.94566 0.00014 -0.00022 -0.00023 -0.00045 1.94520 A19 1.97497 -0.00100 -0.00004 -0.00125 -0.00128 1.97369 A20 1.82656 0.00108 -0.00005 0.00027 0.00021 1.82677 A21 1.89101 0.00012 0.00020 0.00034 0.00054 1.89155 A22 1.92943 -0.00059 -0.00009 0.00055 0.00046 1.92989 A23 1.91275 0.00065 0.00001 -0.00006 -0.00005 1.91270 A24 1.92741 -0.00024 -0.00003 0.00016 0.00014 1.92755 A25 2.03454 -0.00190 0.00054 -0.00601 -0.00546 2.02908 A26 1.91854 0.00188 -0.00005 0.00296 0.00293 1.92146 A27 1.89125 0.00018 0.00078 -0.00118 -0.00040 1.89085 A28 1.95148 -0.00053 -0.00181 0.00460 0.00279 1.95427 A29 1.84833 0.00129 0.00045 0.00028 0.00073 1.84906 A30 1.80258 -0.00083 0.00015 -0.00038 -0.00023 1.80235 A31 1.95508 -0.00448 -0.00176 -0.00644 -0.00820 1.94688 A32 1.89642 -0.00283 0.00159 -0.00607 -0.00447 1.89195 A33 1.94873 0.00138 -0.00072 -0.00082 -0.00155 1.94718 A34 1.83049 0.00622 0.00199 0.01431 0.01629 1.84678 A35 1.96496 -0.00023 -0.00076 -0.00136 -0.00213 1.96283 A36 1.86045 0.00035 0.00001 0.00151 0.00150 1.86194 A37 2.13221 0.00286 -0.00318 0.01271 0.00953 2.14174 A38 1.86332 -0.00118 0.00001 -0.00112 -0.00111 1.86220 A39 1.88515 -0.00019 -0.00009 -0.00028 -0.00037 1.88478 A40 1.88949 0.00030 0.00030 0.00007 0.00038 1.88987 A41 1.99388 -0.00088 -0.00139 0.00237 0.00100 1.99489 A42 1.86500 0.00267 -0.00060 0.00671 0.00610 1.87110 A43 1.95852 -0.00021 -0.00057 0.00433 0.00375 1.96226 A44 1.82045 0.00167 0.00017 0.00060 0.00079 1.82124 A45 1.87000 -0.00226 0.00034 -0.00775 -0.00741 1.86259 A46 2.02941 -0.00044 0.00018 -0.00361 -0.00343 2.02598 A47 2.02770 -0.00013 0.00023 -0.00325 -0.00302 2.02467 A48 1.73273 0.00154 -0.00030 0.00989 0.00960 1.74232 A49 1.92691 -0.00142 -0.00138 -0.00234 -0.00372 1.92319 A50 1.92307 -0.00041 -0.00004 -0.00199 -0.00203 1.92103 D1 -3.13362 -0.00003 -0.00343 0.01185 0.00842 -3.12521 D2 -0.97872 0.00027 -0.00407 0.01358 0.00950 -0.96922 D3 1.08840 -0.00003 -0.00308 0.01019 0.00711 1.09550 D4 -1.05813 0.00003 -0.00273 0.00734 0.00461 -1.05352 D5 1.09677 0.00033 -0.00337 0.00906 0.00569 1.10247 D6 -3.11929 0.00003 -0.00238 0.00567 0.00330 -3.11600 D7 1.07312 -0.00022 -0.00317 0.00961 0.00645 1.07956 D8 -3.05517 0.00008 -0.00380 0.01134 0.00754 -3.04763 D9 -0.98805 -0.00021 -0.00281 0.00795 0.00514 -0.98291 D10 2.99743 -0.00060 0.00304 0.02204 0.02509 3.02252 D11 0.89030 -0.00035 0.00262 0.02610 0.02871 0.91900 D12 -1.20149 0.00011 0.00313 0.02406 0.02720 -1.17429 D13 1.13741 -0.00047 0.00419 -0.01088 -0.00668 1.13072 D14 -3.05289 -0.00057 0.00643 -0.01963 -0.01320 -3.06608 D15 -0.98199 -0.00087 0.00506 -0.01515 -0.01010 -0.99209 D16 0.92305 -0.00008 -0.00039 -0.00062 -0.00100 0.92204 D17 -1.16074 0.00048 -0.00009 -0.00008 -0.00016 -1.16090 D18 2.97425 0.00023 0.00018 -0.00058 -0.00039 2.97385 D19 -1.25152 -0.00036 0.00045 -0.00182 -0.00136 -1.25288 D20 2.94788 0.00019 0.00076 -0.00128 -0.00052 2.94736 D21 0.79968 -0.00005 0.00103 -0.00178 -0.00075 0.79893 D22 2.97455 -0.00038 -0.00048 -0.00003 -0.00051 2.97404 D23 0.89076 0.00018 -0.00018 0.00051 0.00033 0.89109 D24 -1.25743 -0.00007 0.00009 0.00000 0.00010 -1.25734 D25 -1.25777 -0.00064 -0.00651 -0.00144 -0.00796 -1.26572 D26 0.85690 -0.00037 -0.00793 0.00331 -0.00462 0.85228 D27 2.94093 -0.00021 -0.00739 0.00225 -0.00514 2.93579 D28 -0.85393 0.00086 0.00194 -0.00116 0.00079 -0.85314 D29 1.24791 0.00028 0.00178 -0.00100 0.00078 1.24869 D30 -2.97872 0.00061 0.00181 -0.00051 0.00130 -2.97742 D31 1.28379 0.00047 0.00158 -0.00076 0.00082 1.28461 D32 -2.89756 -0.00011 0.00141 -0.00060 0.00081 -2.89675 D33 -0.84100 0.00022 0.00145 -0.00012 0.00133 -0.83966 D34 -2.90722 0.00026 0.00127 -0.00135 -0.00008 -2.90731 D35 -0.80539 -0.00031 0.00111 -0.00119 -0.00009 -0.80548 D36 1.25117 0.00002 0.00114 -0.00071 0.00044 1.25161 D37 -1.18960 0.00001 0.00280 -0.00028 0.00252 -1.18708 D38 2.97030 -0.00005 0.00275 0.00016 0.00291 2.97321 D39 0.92205 0.00036 0.00282 0.00060 0.00342 0.92547 D40 -1.39684 0.00061 0.00124 -0.00266 -0.00142 -1.39826 D41 0.84674 -0.00002 -0.00088 0.00140 0.00052 0.84726 D42 2.80489 0.00005 -0.00032 0.00184 0.00152 2.80641 D43 2.84411 0.00029 0.00139 -0.00257 -0.00118 2.84292 D44 -1.19550 -0.00035 -0.00074 0.00149 0.00076 -1.19475 D45 0.76265 -0.00028 -0.00017 0.00193 0.00176 0.76441 D46 0.71571 0.00055 0.00147 -0.00310 -0.00162 0.71409 D47 2.95928 -0.00008 -0.00065 0.00096 0.00032 2.95960 D48 -1.36575 -0.00001 -0.00008 0.00140 0.00132 -1.36443 D49 -2.98196 0.00039 0.00035 -0.00551 -0.00517 -2.98713 D50 -0.85006 -0.00048 0.00022 -0.00654 -0.00632 -0.85638 D51 1.26969 -0.00022 0.00015 -0.00613 -0.00598 1.26370 D52 -3.09516 -0.00236 -0.01063 0.00072 -0.00990 -3.10506 D53 -1.08110 0.00096 -0.00824 0.01081 0.00257 -1.07853 D54 0.96589 0.00045 -0.00767 0.00841 0.00074 0.96663 D55 0.96048 -0.00286 -0.00935 -0.00248 -0.01183 0.94865 D56 2.97454 0.00046 -0.00697 0.00761 0.00064 2.97518 D57 -1.26166 -0.00006 -0.00640 0.00521 -0.00119 -1.26285 D58 -0.99070 -0.00235 -0.00893 -0.00434 -0.01327 -1.00398 D59 1.02335 0.00098 -0.00655 0.00575 -0.00080 1.02255 D60 3.07034 0.00046 -0.00598 0.00335 -0.00263 3.06771 D61 -0.99492 -0.00042 -0.00196 0.00344 0.00147 -0.99345 D62 1.29341 -0.00184 -0.00274 0.00159 -0.00115 1.29225 D63 -3.01000 -0.00102 -0.00291 0.00370 0.00078 -3.00922 D64 -0.71707 -0.00241 -0.02535 -0.09946 -0.12483 -0.84190 D65 -2.77091 -0.00044 -0.02752 -0.09743 -0.12492 -2.89584 D66 1.49634 -0.00441 -0.02832 -0.10697 -0.13530 1.36104 D67 2.64376 0.00017 0.00391 -0.02388 -0.01997 2.62379 D68 0.43242 -0.00032 0.00392 -0.02249 -0.01858 0.41384 D69 -1.39392 -0.00189 0.00406 -0.03095 -0.02689 -1.42080 D70 1.90745 0.00128 0.00335 0.03152 0.03486 1.94231 D71 -0.25897 0.00055 0.00383 0.02781 0.03164 -0.22733 D72 -2.44750 -0.00016 0.00366 0.02671 0.03038 -2.41712 D73 -1.71260 0.00140 -0.00631 -0.02791 -0.03425 -1.74685 D74 0.49238 -0.00087 -0.00662 -0.03102 -0.03763 0.45475 D75 2.68209 -0.00038 -0.00648 -0.03019 -0.03665 2.64544 Item Value Threshold Converged? Maximum Force 0.006222 0.002500 NO RMS Force 0.001354 0.001667 YES Maximum Displacement 0.182987 0.010000 NO RMS Displacement 0.024092 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531463 0.000000 3 C 2.487397 1.552495 0.000000 4 C 2.867374 2.545683 1.539880 0.000000 5 C 2.397062 2.945218 2.569613 1.540114 0.000000 6 C 3.072314 3.867451 3.351010 2.616728 1.541153 7 O 1.420962 2.408247 3.748459 4.185042 3.612720 8 O 2.454289 1.406881 2.446571 3.072474 3.589070 9 O 2.974662 2.472316 1.425488 2.382634 3.052356 10 O 3.529814 2.964258 2.356422 1.435907 2.447059 11 O 1.413955 2.425540 2.873895 2.442683 1.439349 12 O 3.612191 4.774662 4.587295 3.843522 2.442935 13 P 2.672261 3.965482 5.153789 5.305368 4.326950 14 O 3.851696 4.948360 6.276918 6.636441 5.755311 15 O 2.873149 4.388361 5.188759 5.155145 3.919277 16 O 3.371583 4.577896 5.644569 5.411872 4.322155 17 H 1.095776 2.160643 2.722177 3.206752 2.648932 18 H 2.147867 1.097362 2.178288 3.485974 3.915035 19 H 3.428774 2.158700 1.097804 2.144781 3.480936 20 H 3.813649 3.482122 2.155631 1.099184 2.171478 21 H 3.271080 3.831179 3.475298 2.154376 1.097913 22 H 4.065883 4.644592 3.815280 2.867748 2.153276 23 H 2.929207 3.621725 3.093079 2.871506 2.196899 24 H 2.703795 1.928089 2.503042 2.616643 3.154733 25 H 3.409786 2.695275 1.956046 3.227753 3.951711 26 H 4.046295 3.762883 3.212086 1.969054 2.528299 27 H 3.086559 4.435205 4.571396 3.985500 2.506307 28 H 3.535652 4.991587 5.794402 5.901181 4.715822 29 H 4.074158 5.117801 6.303704 6.137762 5.161308 6 7 8 9 10 6 C 0.000000 7 O 4.267661 0.000000 8 O 4.838764 2.834495 0.000000 9 O 3.140893 4.271778 3.692350 0.000000 10 O 3.834455 4.578640 2.787857 3.582753 0.000000 11 O 2.471192 2.291404 2.928455 3.533231 2.957556 12 O 1.412144 4.461044 5.662903 4.414356 4.869609 13 P 4.710555 1.621958 4.335512 5.532463 5.727049 14 O 6.064060 2.574805 5.251335 6.579576 7.033800 15 O 3.779991 2.563034 5.119095 5.235376 5.895867 16 O 4.955619 2.587979 4.596729 6.274664 5.540745 17 H 2.735847 2.055075 3.378111 2.638883 4.199386 18 H 4.603847 2.667407 2.018512 2.668473 3.964946 19 H 4.347796 4.544975 2.583084 2.093281 2.451434 20 H 2.744079 5.187972 4.081508 2.517696 2.091037 21 H 2.123707 4.290679 4.184853 4.074588 2.565859 22 H 1.094059 5.318712 5.559428 3.520664 4.052127 23 H 1.098496 4.155384 4.819292 2.474512 4.244018 24 H 4.574220 3.254922 0.974784 3.875938 1.998753 25 H 4.035359 4.530323 3.897216 0.969676 4.269757 26 H 3.902505 5.034950 3.539579 4.319265 0.970222 27 H 1.939101 3.696758 5.255945 4.543188 4.893128 28 H 4.364983 3.147979 5.822359 5.655512 6.737138 29 H 5.895132 3.085317 4.925314 7.027078 6.105845 11 12 13 14 15 11 O 0.000000 12 O 2.866130 0.000000 13 P 2.983982 4.394226 0.000000 14 O 4.409313 5.708566 1.474438 0.000000 15 O 2.947291 3.165654 1.622864 2.628981 0.000000 16 O 3.015678 4.499235 1.603331 2.611065 2.468320 17 H 2.070567 3.261014 2.978383 4.040578 2.679284 18 H 3.354237 5.486308 4.250551 4.959567 4.743143 19 H 3.808244 5.626176 6.042856 7.097146 6.224284 20 H 3.380522 4.075280 6.252555 7.593941 5.908581 21 H 2.000613 2.631860 4.783832 6.254272 4.388798 22 H 3.387225 2.008262 5.786501 7.152133 4.821741 23 H 2.857664 2.094326 4.740911 5.956930 3.799208 24 H 2.678638 5.397390 4.586226 5.669690 5.254636 25 H 4.235508 5.239526 5.873574 6.754340 5.693363 26 H 3.155142 4.776030 5.975116 7.346586 6.063412 27 H 2.396096 0.975272 3.453585 4.766349 2.241667 28 H 3.825208 3.704722 2.159836 2.650499 0.971199 29 H 3.821111 5.466614 2.141109 2.662535 3.295190 16 17 18 19 20 16 O 0.000000 17 H 3.953777 0.000000 18 H 5.146178 2.449173 0.000000 19 H 6.479099 3.752490 2.563694 0.000000 20 H 6.374606 3.934292 4.294499 2.533976 0.000000 21 H 4.407798 3.642361 4.867399 4.240099 2.607110 22 H 5.925184 3.748300 5.398218 4.668505 2.574790 23 H 5.323160 2.264313 4.131402 4.112465 2.974581 24 H 4.547469 3.676930 2.812575 2.642166 3.632710 25 H 6.775910 3.033757 2.492945 2.298447 3.386994 26 H 5.552413 4.716805 4.814650 3.395899 2.418217 27 H 3.579923 2.833324 5.116804 5.638718 4.455343 28 H 3.234810 3.123128 5.172978 6.832857 6.598672 29 H 0.971812 4.736641 5.617156 7.052713 7.143503 21 22 23 24 25 21 H 0.000000 22 H 2.416094 0.000000 23 H 3.058752 1.758869 0.000000 24 H 3.545682 5.193698 4.760481 0.000000 25 H 4.991905 4.446615 3.254827 4.276696 0.000000 26 H 2.218006 4.001181 4.533244 2.646320 5.091746 27 H 2.762482 2.805980 2.449586 5.062850 5.296614 28 H 5.253976 5.377736 4.207425 6.058552 6.011852 29 H 5.207818 6.857704 6.248749 4.914403 7.469283 26 27 28 29 26 H 0.000000 27 H 4.852551 0.000000 28 H 6.954584 2.881811 0.000000 29 H 6.119695 4.550285 3.941391 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008447 -0.466345 -0.473828 2 6 0 1.071106 -1.544788 -0.603839 3 6 0 2.443303 -0.824124 -0.693057 4 6 0 2.622819 0.158001 0.479305 5 6 0 1.408100 1.082379 0.684081 6 6 0 1.311324 2.299520 -0.256320 7 8 0 -1.281617 -1.088293 -0.367277 8 8 0 1.049358 -2.480790 0.446276 9 8 0 2.575203 -0.065031 -1.892389 10 8 0 2.818735 -0.679929 1.628792 11 8 0 0.194028 0.309263 0.690949 12 8 0 0.190255 3.102396 0.048222 13 15 0 -2.639268 -0.258050 -0.053859 14 8 0 -3.833139 -0.886993 -0.648056 15 8 0 -2.309332 1.252885 -0.545697 16 8 0 -2.682472 -0.026313 1.532049 17 1 0 0.000100 0.170065 -1.365812 18 1 0 0.892925 -2.104606 -1.530693 19 1 0 3.229397 -1.586100 -0.611685 20 1 0 3.519560 0.764529 0.289082 21 1 0 1.452538 1.490726 1.702262 22 1 0 2.186675 2.934523 -0.090502 23 1 0 1.336604 1.997080 -1.312058 24 1 0 1.392144 -2.023652 1.236040 25 1 0 2.618798 -0.685515 -2.636277 26 1 0 2.797551 -0.119924 2.420800 27 1 0 -0.577848 2.506819 0.128605 28 1 0 -2.838019 1.473035 -1.330076 29 1 0 -3.278795 -0.671647 1.947213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7360333 0.3552147 0.3003123 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1512.0449577828 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85138387 A.U. after 11 cycles Convg = 0.6545D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004332371 RMS 0.000979498 Step number 28 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.69D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00348 0.00434 0.00545 0.00752 0.00829 Eigenvalues --- 0.01083 0.01174 0.01389 0.01511 0.02303 Eigenvalues --- 0.03088 0.03397 0.03909 0.04467 0.04846 Eigenvalues --- 0.05029 0.05364 0.05382 0.05466 0.05696 Eigenvalues --- 0.06045 0.06209 0.06342 0.06693 0.06820 Eigenvalues --- 0.07213 0.07450 0.07803 0.09705 0.11205 Eigenvalues --- 0.11699 0.12049 0.13818 0.14594 0.14797 Eigenvalues --- 0.15149 0.15398 0.15999 0.16123 0.16270 Eigenvalues --- 0.16442 0.16884 0.16972 0.17377 0.19151 Eigenvalues --- 0.20014 0.20998 0.21628 0.22018 0.22706 Eigenvalues --- 0.25207 0.26047 0.26629 0.27482 0.28350 Eigenvalues --- 0.29970 0.34140 0.34373 0.34433 0.34492 Eigenvalues --- 0.34622 0.34913 0.35167 0.37090 0.38366 Eigenvalues --- 0.39407 0.41300 0.42223 0.43392 0.44480 Eigenvalues --- 0.51163 0.51533 0.51567 0.51906 0.55310 Eigenvalues --- 0.64279 0.76763 0.76908 0.79929 0.97960 Eigenvalues --- 1.019951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.64779 -0.22604 0.02290 0.08229 -0.03367 DIIS coeff's: 0.23556 0.27117 Cosine: 0.739 > 0.560 Length: 3.828 GDIIS step was calculated using 7 of the last 28 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.213 Iteration 1 RMS(Cart)= 0.02583492 RMS(Int)= 0.00186664 Iteration 2 RMS(Cart)= 0.00216890 RMS(Int)= 0.00003334 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.00003184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003184 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89405 0.00087 0.00046 0.00052 0.00097 2.89502 R2 2.68523 -0.00383 -0.00163 -0.00048 -0.00211 2.68312 R3 2.67199 0.00027 -0.00039 0.00040 0.00001 2.67200 R4 2.07072 0.00063 0.00003 0.00010 0.00013 2.07085 R5 2.93379 -0.00029 -0.00040 -0.00026 -0.00066 2.93313 R6 2.65862 -0.00056 -0.00030 -0.00012 -0.00041 2.65821 R7 2.07371 -0.00005 0.00029 -0.00014 0.00015 2.07387 R8 2.90995 0.00041 -0.00028 0.00001 -0.00027 2.90968 R9 2.69378 -0.00017 0.00049 -0.00012 0.00036 2.69414 R10 2.07455 0.00012 0.00011 0.00004 0.00015 2.07469 R11 2.91039 -0.00047 0.00015 -0.00016 -0.00000 2.91039 R12 2.71347 -0.00031 -0.00020 0.00003 -0.00016 2.71331 R13 2.07716 0.00012 -0.00006 0.00006 0.00000 2.07716 R14 2.91236 -0.00306 -0.00200 -0.00044 -0.00243 2.90992 R15 2.71998 -0.00159 -0.00135 -0.00022 -0.00157 2.71841 R16 2.07475 0.00011 0.00004 0.00005 0.00010 2.07485 R17 2.66857 0.00133 0.00216 -0.00008 0.00208 2.67064 R18 2.06747 0.00165 0.00168 0.00027 0.00195 2.06942 R19 2.07586 -0.00020 -0.00108 0.00002 -0.00106 2.07479 R20 3.06506 -0.00433 -0.00319 -0.00136 -0.00454 3.06051 R21 1.84208 0.00043 0.00023 0.00015 0.00038 1.84246 R22 1.83242 -0.00007 0.00005 -0.00002 0.00003 1.83245 R23 1.83345 0.00009 0.00000 -0.00001 -0.00000 1.83345 R24 1.84300 -0.00085 -0.00199 0.00008 -0.00191 1.84109 R25 2.78628 0.00089 0.00071 0.00003 0.00075 2.78703 R26 3.06677 0.00216 0.00178 0.00020 0.00199 3.06876 R27 3.02986 0.00404 0.00271 0.00005 0.00276 3.03261 R28 1.83530 0.00018 0.00012 0.00006 0.00017 1.83547 R29 1.83646 -0.00040 -0.00028 0.00006 -0.00022 1.83624 A1 1.90683 0.00137 0.00030 0.00028 0.00058 1.90741 A2 1.93399 0.00012 0.00023 0.00044 0.00068 1.93467 A3 1.91174 0.00034 -0.00023 0.00083 0.00059 1.91233 A4 1.88244 -0.00102 -0.00127 -0.00042 -0.00169 1.88075 A5 1.89889 -0.00067 0.00026 -0.00044 -0.00018 1.89871 A6 1.92929 -0.00016 0.00070 -0.00072 -0.00002 1.92927 A7 1.87659 -0.00038 0.00005 0.00051 0.00056 1.87715 A8 1.97604 0.00016 -0.00008 0.00070 0.00063 1.97666 A9 1.89282 -0.00011 -0.00027 -0.00069 -0.00096 1.89186 A10 1.94485 0.00037 0.00041 -0.00010 0.00031 1.94516 A11 1.90899 0.00012 -0.00036 0.00030 -0.00006 1.90894 A12 1.86348 -0.00016 0.00020 -0.00075 -0.00055 1.86293 A13 1.93408 0.00045 0.00028 -0.00012 0.00016 1.93424 A14 1.95770 -0.00041 -0.00012 0.00010 -0.00001 1.95769 A15 1.88225 0.00032 0.00079 0.00007 0.00086 1.88311 A16 1.86515 -0.00040 -0.00175 0.00000 -0.00175 1.86340 A17 1.87840 -0.00009 0.00102 -0.00024 0.00079 1.87919 A18 1.94520 0.00014 -0.00019 0.00017 -0.00002 1.94518 A19 1.97369 -0.00078 -0.00107 0.00022 -0.00085 1.97284 A20 1.82677 0.00092 0.00075 -0.00011 0.00064 1.82741 A21 1.89155 0.00002 0.00041 0.00019 0.00060 1.89215 A22 1.92989 -0.00049 -0.00007 -0.00020 -0.00027 1.92961 A23 1.91270 0.00055 0.00039 0.00004 0.00042 1.91312 A24 1.92755 -0.00022 -0.00040 -0.00014 -0.00054 1.92701 A25 2.02908 -0.00027 -0.00124 -0.00048 -0.00170 2.02738 A26 1.92146 0.00157 0.00028 0.00045 0.00074 1.92220 A27 1.89085 -0.00012 -0.00053 0.00045 -0.00006 1.89078 A28 1.95427 -0.00180 0.00194 -0.00088 0.00105 1.95533 A29 1.84906 0.00089 -0.00124 0.00049 -0.00073 1.84833 A30 1.80235 -0.00026 0.00082 0.00009 0.00090 1.80325 A31 1.94688 -0.00331 -0.00912 -0.00038 -0.00943 1.93744 A32 1.89195 -0.00097 0.00097 -0.00029 0.00055 1.89250 A33 1.94718 0.00066 -0.00098 -0.00069 -0.00152 1.94566 A34 1.84678 0.00336 0.01028 0.00111 0.01135 1.85814 A35 1.96283 0.00031 -0.00071 -0.00032 -0.00080 1.96203 A36 1.86194 0.00022 0.00035 0.00072 0.00110 1.86304 A37 2.14174 -0.00131 0.00243 0.00060 0.00303 2.14477 A38 1.86220 -0.00088 -0.00057 -0.00088 -0.00145 1.86075 A39 1.88478 -0.00014 -0.00031 0.00008 -0.00023 1.88455 A40 1.88987 0.00025 0.00019 -0.00009 0.00010 1.88997 A41 1.99489 -0.00086 -0.00026 -0.00032 -0.00056 1.99432 A42 1.87110 0.00069 0.00279 0.00030 0.00309 1.87420 A43 1.96226 0.00009 0.00321 0.00144 0.00467 1.96693 A44 1.82124 0.00065 0.00004 -0.00091 -0.00090 1.82034 A45 1.86259 -0.00139 -0.00364 -0.00108 -0.00471 1.85788 A46 2.02598 -0.00038 -0.00384 -0.00042 -0.00428 2.02170 A47 2.02467 0.00009 -0.00231 -0.00051 -0.00284 2.02183 A48 1.74232 0.00097 0.00691 0.00131 0.00820 1.75052 A49 1.92319 -0.00151 -0.00710 0.00047 -0.00664 1.91655 A50 1.92103 -0.00042 -0.00255 -0.00038 -0.00292 1.91811 D1 -3.12521 -0.00000 0.00242 0.00090 0.00332 -3.12188 D2 -0.96922 0.00030 0.00293 0.00161 0.00454 -0.96468 D3 1.09550 0.00013 0.00296 0.00064 0.00360 1.09910 D4 -1.05352 -0.00032 0.00119 0.00083 0.00202 -1.05151 D5 1.10247 -0.00002 0.00169 0.00154 0.00323 1.10570 D6 -3.11600 -0.00019 0.00172 0.00057 0.00229 -3.11371 D7 1.07956 -0.00022 0.00206 0.00077 0.00284 1.08240 D8 -3.04763 0.00009 0.00257 0.00148 0.00405 -3.04358 D9 -0.98291 -0.00008 0.00260 0.00051 0.00311 -0.97980 D10 3.02252 -0.00040 0.03556 0.00025 0.03581 3.05833 D11 0.91900 -0.00074 0.03585 -0.00019 0.03566 0.95466 D12 -1.17429 0.00042 0.03560 0.00116 0.03676 -1.13753 D13 1.13072 -0.00002 -0.00044 -0.00103 -0.00147 1.12925 D14 -3.06608 0.00110 -0.00072 -0.00069 -0.00141 -3.06750 D15 -0.99209 -0.00042 -0.00078 -0.00188 -0.00266 -0.99475 D16 0.92204 -0.00013 -0.00026 -0.00084 -0.00109 0.92095 D17 -1.16090 0.00034 0.00185 -0.00082 0.00103 -1.15987 D18 2.97385 0.00021 0.00162 -0.00116 0.00046 2.97432 D19 -1.25288 -0.00031 -0.00046 -0.00201 -0.00247 -1.25535 D20 2.94736 0.00016 0.00165 -0.00200 -0.00035 2.94701 D21 0.79893 0.00003 0.00141 -0.00233 -0.00092 0.79801 D22 2.97404 -0.00042 -0.00074 -0.00121 -0.00194 2.97210 D23 0.89109 0.00005 0.00137 -0.00119 0.00018 0.89127 D24 -1.25734 -0.00008 0.00114 -0.00153 -0.00039 -1.25773 D25 -1.26572 -0.00034 -0.01027 0.00533 -0.00494 -1.27066 D26 0.85228 -0.00045 -0.00996 0.00643 -0.00352 0.84875 D27 2.93579 -0.00019 -0.01003 0.00627 -0.00376 2.93203 D28 -0.85314 0.00083 -0.00086 0.00033 -0.00053 -0.85368 D29 1.24869 0.00040 -0.00105 0.00013 -0.00093 1.24776 D30 -2.97742 0.00063 -0.00094 0.00000 -0.00094 -2.97835 D31 1.28461 0.00034 -0.00195 0.00038 -0.00158 1.28303 D32 -2.89675 -0.00009 -0.00215 0.00018 -0.00197 -2.89872 D33 -0.83966 0.00015 -0.00203 0.00005 -0.00198 -0.84165 D34 -2.90731 0.00024 -0.00258 0.00045 -0.00213 -2.90943 D35 -0.80548 -0.00019 -0.00278 0.00026 -0.00252 -0.80800 D36 1.25161 0.00004 -0.00267 0.00013 -0.00253 1.24907 D37 -1.18708 0.00004 0.01017 -0.00034 0.00983 -1.17724 D38 2.97321 -0.00000 0.01105 -0.00025 0.01081 2.98401 D39 0.92547 0.00027 0.01097 -0.00005 0.01092 0.93639 D40 -1.39826 0.00101 -0.00017 0.00156 0.00138 -1.39688 D41 0.84726 -0.00030 0.00175 0.00033 0.00208 0.84933 D42 2.80641 0.00013 0.00258 0.00090 0.00348 2.80990 D43 2.84292 0.00068 -0.00039 0.00170 0.00130 2.84422 D44 -1.19475 -0.00063 0.00154 0.00046 0.00200 -1.19275 D45 0.76441 -0.00020 0.00236 0.00104 0.00340 0.76781 D46 0.71409 0.00090 -0.00010 0.00198 0.00188 0.71596 D47 2.95960 -0.00041 0.00183 0.00074 0.00257 2.96217 D48 -1.36443 0.00002 0.00266 0.00132 0.00398 -1.36045 D49 -2.98713 0.00032 0.00080 0.00815 0.00895 -2.97818 D50 -0.85638 -0.00032 -0.00007 0.00823 0.00817 -0.84821 D51 1.26370 -0.00010 0.00011 0.00805 0.00815 1.27186 D52 -3.10506 -0.00131 0.02670 -0.00024 0.02642 -3.07864 D53 -1.07853 0.00031 0.03447 0.00072 0.03519 -1.04333 D54 0.96663 0.00037 0.03492 0.00102 0.03600 1.00262 D55 0.94865 -0.00163 0.02559 0.00036 0.02590 0.97455 D56 2.97518 -0.00001 0.03336 0.00132 0.03468 3.00985 D57 -1.26285 0.00004 0.03381 0.00162 0.03548 -1.22738 D58 -1.00398 -0.00097 0.02441 0.00039 0.02475 -0.97923 D59 1.02255 0.00065 0.03217 0.00136 0.03352 1.05607 D60 3.06771 0.00071 0.03262 0.00166 0.03432 3.10203 D61 -0.99345 -0.00014 -0.00134 0.00029 -0.00105 -0.99450 D62 1.29225 -0.00067 -0.00114 -0.00072 -0.00186 1.29039 D63 -3.00922 -0.00056 -0.00128 -0.00048 -0.00177 -3.01099 D64 -0.84190 -0.00097 -0.18209 0.00250 -0.17945 -1.02135 D65 -2.89584 -0.00006 -0.18407 0.00239 -0.18182 -3.07766 D66 1.36104 -0.00250 -0.19061 0.00103 -0.18958 1.17146 D67 2.62379 -0.00026 -0.01370 -0.00165 -0.01536 2.60843 D68 0.41384 -0.00030 -0.01091 -0.00138 -0.01229 0.40155 D69 -1.42080 -0.00114 -0.01724 -0.00211 -0.01933 -1.44014 D70 1.94231 0.00103 0.02792 0.00617 0.03411 1.97642 D71 -0.22733 0.00066 0.02625 0.00529 0.03155 -0.19578 D72 -2.41712 0.00006 0.02639 0.00521 0.03158 -2.38555 D73 -1.74685 0.00058 -0.03829 -0.00390 -0.04214 -1.78899 D74 0.45475 -0.00038 -0.03859 -0.00324 -0.04186 0.41289 D75 2.64544 -0.00009 -0.03974 -0.00311 -0.04288 2.60257 Item Value Threshold Converged? Maximum Force 0.004332 0.002500 NO RMS Force 0.000979 0.001667 YES Maximum Displacement 0.127106 0.010000 NO RMS Displacement 0.026104 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531976 0.000000 3 C 2.488044 1.552148 0.000000 4 C 2.867463 2.545418 1.539735 0.000000 5 C 2.395929 2.944370 2.568769 1.540111 0.000000 6 C 3.070257 3.863850 3.346823 2.614248 1.539866 7 O 1.419847 2.408278 3.748073 4.183054 3.609715 8 O 2.455050 1.406662 2.446356 3.073868 3.591111 9 O 2.974757 2.472168 1.425680 2.381121 3.048768 10 O 3.528751 2.964108 2.356818 1.435820 2.446754 11 O 1.413960 2.426541 2.874329 2.442638 1.438518 12 O 3.626135 4.783885 4.590607 3.836682 2.434899 13 P 2.671345 3.966030 5.154816 5.315425 4.338920 14 O 3.850475 4.943469 6.272341 6.642469 5.766105 15 O 2.869950 4.382294 5.183622 5.167387 3.940335 16 O 3.377244 4.596179 5.664418 5.439028 4.342947 17 H 1.095845 2.161577 2.724977 3.209153 2.648985 18 H 2.147666 1.097443 2.178000 3.485603 3.913311 19 H 3.429884 2.159099 1.097881 2.145302 3.481014 20 H 3.814483 3.482161 2.155952 1.099186 2.171787 21 H 3.270886 3.832015 3.475153 2.154364 1.097964 22 H 4.056809 4.625506 3.788117 2.850323 2.153315 23 H 2.906849 3.609966 3.096806 2.881629 2.194240 24 H 2.705872 1.927053 2.500364 2.616564 3.158115 25 H 3.402998 2.690538 1.956073 3.227255 3.945886 26 H 4.039704 3.759159 3.211778 1.969047 2.524765 27 H 3.118099 4.469575 4.598370 4.038763 2.574119 28 H 3.547707 4.995732 5.802241 5.926111 4.750810 29 H 4.098044 5.162961 6.349228 6.188619 5.197718 6 7 8 9 10 6 C 0.000000 7 O 4.265350 0.000000 8 O 4.837926 2.833307 0.000000 9 O 3.132859 4.272235 3.692214 0.000000 10 O 3.832320 4.574632 2.789709 3.582408 0.000000 11 O 2.470307 2.289093 2.931809 3.531797 2.956363 12 O 1.413244 4.477145 5.669769 4.419722 4.858066 13 P 4.713696 1.619554 4.347114 5.523543 5.743643 14 O 6.068850 2.577082 5.255589 6.566283 7.045388 15 O 3.789060 2.561075 5.127772 5.214074 5.917513 16 O 4.960386 2.582671 4.631516 6.280706 5.579709 17 H 2.734534 2.054038 3.378833 2.641184 4.200464 18 H 4.598501 2.668678 2.017982 2.668298 3.965545 19 H 4.343770 4.545174 2.583478 2.093496 2.453849 20 H 2.742376 5.186850 4.082512 2.517070 2.090581 21 H 2.122065 4.288400 4.189804 4.070766 2.566741 22 H 1.095092 5.313624 5.547588 3.481791 4.042492 23 H 1.097932 4.127847 4.809940 2.480427 4.250461 24 H 4.575007 3.255122 0.974986 3.873775 1.998120 25 H 4.024039 4.523834 3.893921 0.969693 4.271440 26 H 3.899264 5.023895 3.537835 4.318407 0.970220 27 H 1.941436 3.729755 5.319415 4.528570 4.971967 28 H 4.396127 3.157012 5.835043 5.651369 6.766515 29 H 5.907761 3.097365 4.994940 7.053343 6.175040 11 12 13 14 15 11 O 0.000000 12 O 2.868964 0.000000 13 P 3.000323 4.418394 0.000000 14 O 4.424224 5.741550 1.474832 0.000000 15 O 2.974024 3.209507 1.623915 2.626710 0.000000 16 O 3.036746 4.502660 1.604789 2.610335 2.478737 17 H 2.070611 3.281799 2.962292 4.026607 2.652192 18 H 3.354577 5.498743 4.241070 4.943282 4.721512 19 H 3.809593 5.627472 6.045826 7.092683 6.220201 20 H 3.380616 4.065352 6.261155 7.598776 5.918694 21 H 2.000641 2.609930 4.804481 6.274405 4.424323 22 H 3.389453 2.018340 5.796647 7.161476 4.840576 23 H 2.839422 2.094300 4.702444 5.918744 3.753624 24 H 2.684087 5.400813 4.607966 5.684617 5.277345 25 H 4.229470 5.243428 5.851655 6.725709 5.654959 26 H 3.147402 4.755282 5.989031 7.356646 6.087718 27 H 2.476763 0.974261 3.487037 4.788207 2.252027 28 H 3.861657 3.776747 2.156297 2.637339 0.971290 29 H 3.857762 5.468855 2.140345 2.650120 3.293564 16 17 18 19 20 16 O 0.000000 17 H 3.942922 0.000000 18 H 5.155270 2.448248 0.000000 19 H 6.505194 3.755206 2.564292 0.000000 20 H 6.399568 3.938039 4.294459 2.533992 0.000000 21 H 4.438043 3.642293 4.867411 4.241306 2.605805 22 H 5.946926 3.736653 5.373889 4.639762 2.551681 23 H 5.290569 2.239133 4.116452 4.119623 2.997470 24 H 4.594368 3.679177 2.811423 2.638865 3.631616 25 H 6.772034 3.027022 2.486885 2.302059 3.389458 26 H 5.587070 4.713143 4.811944 3.399152 2.420846 27 H 3.643068 2.818719 5.129150 5.671410 4.494478 28 H 3.231875 3.119815 5.160694 6.839114 6.623435 29 H 0.971696 4.738037 5.651976 7.108849 7.190688 21 22 23 24 25 21 H 0.000000 22 H 2.428359 0.000000 23 H 3.056885 1.759965 0.000000 24 H 3.552543 5.186451 4.755232 0.000000 25 H 4.986904 4.405828 3.252320 4.272435 0.000000 26 H 2.215197 4.000194 4.538521 2.643246 5.092750 27 H 2.857297 2.824032 2.380740 5.145466 5.267228 28 H 5.299724 5.415457 4.186691 6.084698 5.987992 29 H 5.252890 6.887751 6.224573 4.996799 7.486407 26 27 28 29 26 H 0.000000 27 H 4.939963 0.000000 28 H 6.986045 2.881510 0.000000 29 H 6.182595 4.611220 3.918362 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011505 -0.469225 -0.456341 2 6 0 1.066810 -1.548553 -0.595047 3 6 0 2.438246 -0.829322 -0.700080 4 6 0 2.630127 0.156501 0.467018 5 6 0 1.417896 1.082457 0.679251 6 6 0 1.314700 2.293311 -0.266460 7 8 0 -1.282511 -1.089523 -0.330874 8 8 0 1.055377 -2.483329 0.456030 9 8 0 2.557808 -0.071946 -1.902016 10 8 0 2.835613 -0.676930 1.617994 11 8 0 0.203833 0.311208 0.702899 12 8 0 0.213599 3.110660 0.075266 13 15 0 -2.643638 -0.257134 -0.052639 14 8 0 -3.833456 -0.898185 -0.642992 15 8 0 -2.312003 1.242133 -0.581144 16 8 0 -2.701828 0.002874 1.529877 17 1 0 -0.014459 0.163750 -1.350886 18 1 0 0.878297 -2.109705 -1.519142 19 1 0 3.225272 -1.591153 -0.625605 20 1 0 3.525857 0.761337 0.266892 21 1 0 1.473766 1.497402 1.694251 22 1 0 2.210539 2.909997 -0.138416 23 1 0 1.293533 1.980847 -1.318778 24 1 0 1.410381 -2.025433 1.240186 25 1 0 2.583803 -0.693346 -2.645985 26 1 0 2.814460 -0.114871 2.408544 27 1 0 -0.586792 2.557672 0.022703 28 1 0 -2.858652 1.445843 -1.357728 29 1 0 -3.330517 -0.612040 1.943185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7350653 0.3541508 0.2994320 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1510.9166205027 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85184229 A.U. after 12 cycles Convg = 0.5485D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003870634 RMS 0.000866377 Step number 29 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00375 0.00427 0.00531 0.00752 0.00791 Eigenvalues --- 0.01084 0.01174 0.01390 0.01514 0.02299 Eigenvalues --- 0.03131 0.03448 0.03911 0.04460 0.04845 Eigenvalues --- 0.05024 0.05365 0.05392 0.05504 0.05696 Eigenvalues --- 0.06013 0.06199 0.06337 0.06695 0.06816 Eigenvalues --- 0.07211 0.07439 0.07799 0.09723 0.11190 Eigenvalues --- 0.11670 0.12060 0.13828 0.14586 0.14780 Eigenvalues --- 0.15151 0.15409 0.16002 0.16129 0.16286 Eigenvalues --- 0.16442 0.16821 0.16916 0.17379 0.19201 Eigenvalues --- 0.20051 0.21005 0.21713 0.22045 0.22777 Eigenvalues --- 0.25201 0.26058 0.26635 0.27503 0.28357 Eigenvalues --- 0.29934 0.34151 0.34373 0.34433 0.34492 Eigenvalues --- 0.34614 0.34958 0.35158 0.36807 0.38313 Eigenvalues --- 0.39218 0.41299 0.42121 0.43387 0.44260 Eigenvalues --- 0.51079 0.51533 0.51567 0.51855 0.54872 Eigenvalues --- 0.62346 0.76292 0.76910 0.79627 0.98066 Eigenvalues --- 1.020071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.396 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.69475 0.14993 -0.06796 0.07492 0.14836 Cosine: 0.948 > 0.670 Length: 0.963 GDIIS step was calculated using 5 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01768385 RMS(Int)= 0.00018192 Iteration 2 RMS(Cart)= 0.00019852 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89502 0.00061 -0.00083 0.00162 0.00078 2.89580 R2 2.68312 -0.00365 -0.00035 -0.00372 -0.00407 2.67905 R3 2.67200 -0.00016 -0.00154 0.00203 0.00050 2.67250 R4 2.07085 0.00055 -0.00008 0.00128 0.00120 2.07205 R5 2.93313 -0.00026 0.00055 -0.00173 -0.00119 2.93195 R6 2.65821 -0.00042 -0.00009 -0.00064 -0.00073 2.65748 R7 2.07387 0.00001 0.00030 -0.00020 0.00009 2.07396 R8 2.90968 0.00038 0.00083 -0.00005 0.00077 2.91044 R9 2.69414 -0.00011 0.00005 -0.00041 -0.00036 2.69379 R10 2.07469 0.00010 0.00010 0.00033 0.00043 2.07512 R11 2.91039 -0.00024 0.00022 0.00021 0.00043 2.91082 R12 2.71331 -0.00010 0.00002 -0.00033 -0.00031 2.71300 R13 2.07716 0.00014 0.00007 0.00030 0.00037 2.07753 R14 2.90992 -0.00198 -0.00026 -0.00532 -0.00558 2.90435 R15 2.71841 -0.00158 -0.00176 0.00037 -0.00139 2.71702 R16 2.07485 -0.00001 -0.00001 -0.00004 -0.00005 2.07480 R17 2.67064 0.00023 0.00143 -0.00097 0.00046 2.67111 R18 2.06942 0.00055 -0.00021 0.00223 0.00202 2.07144 R19 2.07479 -0.00010 -0.00124 0.00094 -0.00030 2.07449 R20 3.06051 -0.00387 -0.00028 -0.00483 -0.00512 3.05540 R21 1.84246 0.00037 0.00023 0.00047 0.00069 1.84315 R22 1.83245 -0.00006 0.00003 -0.00004 -0.00001 1.83244 R23 1.83345 0.00007 0.00008 -0.00005 0.00003 1.83348 R24 1.84109 -0.00026 -0.00172 0.00104 -0.00068 1.84041 R25 2.78703 0.00056 -0.00018 0.00033 0.00015 2.78718 R26 3.06876 0.00268 0.00258 0.00242 0.00500 3.07375 R27 3.03261 0.00299 0.00121 0.00357 0.00478 3.03739 R28 1.83547 0.00025 -0.00012 0.00010 -0.00001 1.83546 R29 1.83624 -0.00026 -0.00007 -0.00054 -0.00061 1.83563 A1 1.90741 0.00210 0.00524 -0.00013 0.00510 1.91251 A2 1.93467 0.00028 -0.00094 -0.00099 -0.00187 1.93280 A3 1.91233 0.00002 -0.00206 0.00389 0.00181 1.91415 A4 1.88075 -0.00167 -0.00000 -0.00117 -0.00117 1.87958 A5 1.89871 -0.00086 -0.00291 -0.00088 -0.00381 1.89490 A6 1.92927 0.00011 0.00073 -0.00082 -0.00009 1.92919 A7 1.87715 -0.00059 -0.00285 0.00177 -0.00108 1.87607 A8 1.97666 0.00014 0.00012 -0.00082 -0.00069 1.97597 A9 1.89186 0.00001 0.00082 -0.00194 -0.00112 1.89074 A10 1.94516 0.00048 0.00068 0.00067 0.00136 1.94651 A11 1.90894 0.00010 -0.00003 0.00091 0.00088 1.90982 A12 1.86293 -0.00013 0.00131 -0.00065 0.00066 1.86359 A13 1.93424 0.00040 0.00068 0.00033 0.00101 1.93525 A14 1.95769 -0.00046 -0.00072 0.00030 -0.00042 1.95727 A15 1.88311 0.00031 0.00077 0.00090 0.00168 1.88479 A16 1.86340 -0.00027 -0.00078 -0.00135 -0.00213 1.86127 A17 1.87919 -0.00008 0.00043 -0.00091 -0.00048 1.87871 A18 1.94518 0.00011 -0.00034 0.00067 0.00032 1.94551 A19 1.97284 -0.00061 -0.00020 0.00170 0.00152 1.97437 A20 1.82741 0.00068 -0.00004 -0.00111 -0.00116 1.82625 A21 1.89215 -0.00003 0.00035 0.00018 0.00052 1.89267 A22 1.92961 -0.00034 -0.00012 -0.00119 -0.00131 1.92830 A23 1.91312 0.00047 0.00019 0.00050 0.00068 1.91380 A24 1.92701 -0.00018 -0.00019 -0.00013 -0.00032 1.92669 A25 2.02738 0.00098 0.00209 -0.00210 0.00000 2.02738 A26 1.92220 0.00124 -0.00056 0.00277 0.00221 1.92441 A27 1.89078 -0.00032 0.00145 0.00151 0.00295 1.89374 A28 1.95533 -0.00256 -0.00408 -0.00488 -0.00898 1.94635 A29 1.84833 0.00045 0.00039 0.00279 0.00321 1.85154 A30 1.80325 0.00015 0.00082 0.00047 0.00129 1.80454 A31 1.93744 -0.00219 -0.00270 -0.00661 -0.00930 1.92815 A32 1.89250 0.00029 0.00478 -0.00469 0.00010 1.89260 A33 1.94566 0.00011 -0.00203 -0.00125 -0.00328 1.94238 A34 1.85814 0.00133 0.00226 0.00848 0.01073 1.86887 A35 1.96203 0.00051 -0.00124 -0.00012 -0.00136 1.96067 A36 1.86304 0.00011 -0.00058 0.00497 0.00437 1.86742 A37 2.14477 -0.00360 -0.00723 0.00405 -0.00318 2.14159 A38 1.86075 -0.00062 -0.00024 -0.00316 -0.00341 1.85735 A39 1.88455 -0.00012 -0.00024 -0.00027 -0.00051 1.88404 A40 1.88997 0.00017 0.00035 0.00045 0.00080 1.89077 A41 1.99432 -0.00073 -0.00308 -0.00127 -0.00430 1.99002 A42 1.87420 -0.00046 -0.00036 0.00115 0.00080 1.87499 A43 1.96693 0.00020 -0.00293 0.00488 0.00195 1.96887 A44 1.82034 0.00021 0.00093 -0.00103 -0.00010 1.82024 A45 1.85788 -0.00079 0.00349 -0.00761 -0.00412 1.85376 A46 2.02170 -0.00050 0.00055 -0.00476 -0.00421 2.01749 A47 2.02183 0.00015 0.00121 -0.00183 -0.00061 2.02122 A48 1.75052 0.00073 -0.00294 0.01036 0.00743 1.75794 A49 1.91655 -0.00155 -0.00390 -0.00318 -0.00708 1.90947 A50 1.91811 -0.00035 -0.00039 -0.00199 -0.00239 1.91572 D1 -3.12188 0.00003 -0.00854 0.00044 -0.00809 -3.12997 D2 -0.96468 0.00030 -0.00965 0.00204 -0.00760 -0.97228 D3 1.09910 0.00023 -0.00739 -0.00056 -0.00795 1.09116 D4 -1.05151 -0.00054 -0.00580 -0.00168 -0.00749 -1.05899 D5 1.10570 -0.00027 -0.00692 -0.00008 -0.00700 1.09870 D6 -3.11371 -0.00034 -0.00466 -0.00268 -0.00734 -3.12105 D7 1.08240 -0.00020 -0.00688 -0.00073 -0.00762 1.07479 D8 -3.04358 0.00008 -0.00799 0.00087 -0.00713 -3.05071 D9 -0.97980 0.00000 -0.00573 -0.00173 -0.00747 -0.98727 D10 3.05833 -0.00018 0.00670 -0.00682 -0.00012 3.05821 D11 0.95466 -0.00074 0.00476 -0.00485 -0.00010 0.95456 D12 -1.13753 0.00057 0.00551 -0.00270 0.00281 -1.13472 D13 1.12925 0.00032 0.00897 -0.00063 0.00834 1.13759 D14 -3.06750 0.00201 0.01482 -0.00209 0.01273 -3.05477 D15 -0.99475 0.00003 0.01172 -0.00433 0.00737 -0.98738 D16 0.92095 -0.00012 -0.00039 -0.00177 -0.00215 0.91880 D17 -1.15987 0.00025 0.00062 -0.00048 0.00014 -1.15973 D18 2.97432 0.00019 0.00099 -0.00215 -0.00116 2.97316 D19 -1.25535 -0.00019 0.00099 -0.00242 -0.00142 -1.25677 D20 2.94701 0.00018 0.00200 -0.00113 0.00088 2.94788 D21 0.79801 0.00012 0.00237 -0.00279 -0.00042 0.79759 D22 2.97210 -0.00038 -0.00102 -0.00260 -0.00361 2.96848 D23 0.89127 -0.00001 -0.00001 -0.00131 -0.00132 0.88995 D24 -1.25773 -0.00007 0.00036 -0.00297 -0.00262 -1.26034 D25 -1.27066 -0.00016 -0.01224 -0.01426 -0.02650 -1.29716 D26 0.84875 -0.00048 -0.01537 -0.01204 -0.02740 0.82135 D27 2.93203 -0.00017 -0.01420 -0.01095 -0.02515 2.90688 D28 -0.85368 0.00078 0.00289 0.00605 0.00893 -0.84474 D29 1.24776 0.00047 0.00261 0.00482 0.00742 1.25518 D30 -2.97835 0.00060 0.00253 0.00418 0.00670 -2.97165 D31 1.28303 0.00029 0.00191 0.00575 0.00765 1.29068 D32 -2.89872 -0.00002 0.00163 0.00451 0.00614 -2.89258 D33 -0.84165 0.00011 0.00155 0.00387 0.00542 -0.83623 D34 -2.90943 0.00023 0.00131 0.00532 0.00663 -2.90281 D35 -0.80800 -0.00008 0.00103 0.00408 0.00511 -0.80288 D36 1.24907 0.00005 0.00095 0.00345 0.00440 1.25347 D37 -1.17724 0.00004 0.00777 0.00206 0.00983 -1.16741 D38 2.98401 -0.00001 0.00788 0.00237 0.01025 2.99426 D39 0.93639 0.00019 0.00801 0.00391 0.01193 0.94831 D40 -1.39688 0.00115 0.00353 0.00085 0.00437 -1.39250 D41 0.84933 -0.00047 -0.00093 -0.00528 -0.00623 0.84311 D42 2.80990 0.00018 0.00052 -0.00251 -0.00199 2.80791 D43 2.84422 0.00090 0.00378 0.00197 0.00574 2.84997 D44 -1.19275 -0.00071 -0.00068 -0.00417 -0.00486 -1.19761 D45 0.76781 -0.00007 0.00078 -0.00140 -0.00062 0.76719 D46 0.71596 0.00103 0.00398 0.00257 0.00655 0.72251 D47 2.96217 -0.00058 -0.00048 -0.00356 -0.00405 2.95812 D48 -1.36045 0.00006 0.00097 -0.00079 0.00018 -1.36026 D49 -2.97818 0.00025 0.00630 0.01038 0.01667 -2.96151 D50 -0.84821 -0.00026 0.00597 0.01110 0.01708 -0.83114 D51 1.27186 -0.00001 0.00601 0.01084 0.01685 1.28871 D52 -3.07864 -0.00067 -0.00198 0.00791 0.00595 -3.07269 D53 -1.04333 -0.00012 0.00207 0.01164 0.01373 -1.02960 D54 1.00262 0.00025 0.00311 0.01410 0.01723 1.01985 D55 0.97455 -0.00093 0.00077 0.01040 0.01114 0.98569 D56 3.00985 -0.00038 0.00481 0.01413 0.01892 3.02878 D57 -1.22738 0.00000 0.00585 0.01659 0.02242 -1.20496 D58 -0.97923 -0.00015 0.00150 0.01059 0.01209 -0.96714 D59 1.05607 0.00040 0.00554 0.01433 0.01987 1.07594 D60 3.10203 0.00078 0.00658 0.01678 0.02337 3.12540 D61 -0.99450 -0.00002 -0.00440 0.00291 -0.00151 -0.99601 D62 1.29039 0.00023 -0.00539 -0.00167 -0.00709 1.28330 D63 -3.01099 -0.00028 -0.00625 -0.00028 -0.00656 -3.01755 D64 -1.02135 0.00056 -0.03975 0.02065 -0.01911 -1.04046 D65 -3.07766 0.00059 -0.04534 0.02482 -0.02050 -3.09816 D66 1.17146 -0.00062 -0.04536 0.01373 -0.03164 1.13981 D67 2.60843 -0.00041 0.02129 -0.02315 -0.00186 2.60656 D68 0.40155 -0.00006 0.02178 -0.01951 0.00226 0.40381 D69 -1.44014 -0.00067 0.02344 -0.02788 -0.00443 -1.44456 D70 1.97642 0.00082 -0.00900 0.04628 0.03727 2.01369 D71 -0.19578 0.00073 -0.00630 0.04386 0.03755 -0.15823 D72 -2.38555 0.00029 -0.00600 0.04134 0.03534 -2.35020 D73 -1.78899 0.00019 0.00057 -0.03105 -0.03048 -1.81947 D74 0.41289 -0.00008 0.00043 -0.03212 -0.03170 0.38119 D75 2.60257 -0.00009 -0.00034 -0.03159 -0.03192 2.57065 Item Value Threshold Converged? Maximum Force 0.003871 0.002500 NO RMS Force 0.000866 0.001667 YES Maximum Displacement 0.078526 0.010000 NO RMS Displacement 0.017702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532391 0.000000 3 C 2.486887 1.551520 0.000000 4 C 2.865931 2.546120 1.540140 0.000000 5 C 2.392198 2.942950 2.570592 1.540340 0.000000 6 C 3.050792 3.852472 3.344271 2.611941 1.536914 7 O 1.417693 2.411234 3.747854 4.183904 3.604099 8 O 2.454527 1.406276 2.446639 3.076553 3.587119 9 O 2.972645 2.471134 1.425490 2.379419 3.053143 10 O 3.533499 2.968577 2.355964 1.435656 2.445699 11 O 1.414226 2.425539 2.875715 2.444114 1.437785 12 O 3.607919 4.772027 4.587823 3.829409 2.424839 13 P 2.664767 3.964513 5.147957 5.307700 4.323964 14 O 3.845986 4.946586 6.268737 6.637580 5.752150 15 O 2.863930 4.377606 5.169558 5.149302 3.919192 16 O 3.370392 4.591027 5.657978 5.433607 4.330391 17 H 1.096481 2.163741 2.721791 3.201397 2.641439 18 H 2.147234 1.097493 2.178134 3.486367 3.912446 19 H 3.430015 2.159973 1.098108 2.145460 3.481701 20 H 3.810612 3.482443 2.156835 1.099380 2.172633 21 H 3.269609 3.832440 3.477801 2.156742 1.097935 22 H 4.035953 4.609049 3.775453 2.842366 2.151586 23 H 2.866913 3.587134 3.094901 2.883280 2.189154 24 H 2.715198 1.924651 2.487336 2.610644 3.156556 25 H 3.394573 2.684663 1.955560 3.226525 3.947270 26 H 4.034493 3.756157 3.210324 1.969451 2.517253 27 H 3.104060 4.460922 4.599100 4.037109 2.571613 28 H 3.562381 5.013703 5.812406 5.926778 4.745662 29 H 4.104494 5.177711 6.362697 6.204308 5.199985 6 7 8 9 10 6 C 0.000000 7 O 4.238097 0.000000 8 O 4.825639 2.841117 0.000000 9 O 3.134399 4.266594 3.691850 0.000000 10 O 3.829580 4.587223 2.797969 3.579616 0.000000 11 O 2.459745 2.286588 2.925804 3.535746 2.959733 12 O 1.413489 4.446336 5.651075 4.427093 4.846702 13 P 4.673035 1.616847 4.351665 5.510311 5.749906 14 O 6.025385 2.576510 5.268265 6.553073 7.057306 15 O 3.738840 2.560932 5.127977 5.193531 5.912341 16 O 4.929368 2.578537 4.627696 6.271758 5.585305 17 H 2.708205 2.049928 3.380127 2.636338 4.199195 18 H 4.586892 2.668354 2.018174 2.667466 3.969904 19 H 4.342864 4.548485 2.585692 2.093729 2.450212 20 H 2.743761 5.184306 4.086729 2.513179 2.090363 21 H 2.121940 4.286690 4.188102 4.074831 2.567964 22 H 1.096158 5.288251 5.535197 3.464835 4.039033 23 H 1.097772 4.074853 4.787012 2.489082 4.249026 24 H 4.566636 3.280056 0.975351 3.862753 1.996011 25 H 4.021588 4.510512 3.890301 0.969688 4.270051 26 H 3.894515 5.024456 3.536090 4.316794 0.970235 27 H 1.941931 3.699639 5.302923 4.538692 4.967129 28 H 4.364141 3.168505 5.852573 5.658467 6.776056 29 H 5.883450 3.105385 5.018163 7.058292 6.208300 11 12 13 14 15 11 O 0.000000 12 O 2.851865 0.000000 13 P 2.991919 4.370978 0.000000 14 O 4.417348 5.690890 1.474912 0.000000 15 O 2.967627 3.157736 1.626559 2.625594 0.000000 16 O 3.026451 4.459002 1.607318 2.612079 2.490387 17 H 2.071270 3.265160 2.951068 4.016061 2.637869 18 H 3.353582 5.488982 4.238196 4.944816 4.717335 19 H 3.809725 5.624560 6.042920 7.095016 6.208872 20 H 3.381667 4.061885 6.248262 7.587573 5.892441 21 H 2.000992 2.595226 4.793375 6.264071 4.406340 22 H 3.383401 2.027207 5.760109 7.119957 4.791374 23 H 2.814636 2.093456 4.633940 5.845605 3.675918 24 H 2.690232 5.388797 4.632110 5.716221 5.292079 25 H 4.227952 5.246890 5.831508 6.705036 5.629233 26 H 3.139514 4.736531 5.982471 7.355116 6.071358 27 H 2.464842 0.973903 3.438975 4.737329 2.203206 28 H 3.868411 3.739568 2.153803 2.625140 0.971283 29 H 3.862088 5.424154 2.140766 2.644005 3.295257 16 17 18 19 20 16 O 0.000000 17 H 3.934940 0.000000 18 H 5.148560 2.452286 0.000000 19 H 6.500577 3.754062 2.567030 0.000000 20 H 6.391698 3.925707 4.294598 2.536398 0.000000 21 H 4.428844 3.636072 4.867955 4.242628 2.608895 22 H 5.925395 3.703669 5.354594 4.629331 2.543984 23 H 5.235993 2.188230 4.092586 4.122767 3.010774 24 H 4.614664 3.684606 2.808314 2.619466 3.625140 25 H 6.756231 3.017411 2.480006 2.305813 3.389402 26 H 5.579577 4.703351 4.809773 3.397933 2.427485 27 H 3.598658 2.809245 5.121573 5.671441 4.495673 28 H 3.228304 3.133878 5.182234 6.852120 6.616024 29 H 0.971372 4.737288 5.662172 7.127566 7.202937 21 22 23 24 25 21 H 0.000000 22 H 2.436967 0.000000 23 H 3.055039 1.763549 0.000000 24 H 3.555508 5.176871 4.736813 0.000000 25 H 4.988852 4.387291 3.253541 4.258123 0.000000 26 H 2.209342 4.002596 4.535762 2.636186 5.092106 27 H 2.851461 2.831244 2.368716 5.139792 5.271340 28 H 5.291127 5.379732 4.132668 6.113177 5.991376 29 H 5.259443 6.874344 6.174577 5.047607 7.483876 26 27 28 29 26 H 0.000000 27 H 4.926104 0.000000 28 H 6.981114 2.849042 0.000000 29 H 6.202044 4.563358 3.897851 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007387 -0.475894 -0.450788 2 6 0 1.080014 -1.546978 -0.587023 3 6 0 2.443455 -0.815401 -0.701222 4 6 0 2.630022 0.182009 0.457397 5 6 0 1.405936 1.091121 0.675975 6 6 0 1.271981 2.288314 -0.278431 7 8 0 -1.274934 -1.098763 -0.327457 8 8 0 1.079318 -2.475123 0.469461 9 8 0 2.550705 -0.064146 -1.907926 10 8 0 2.857038 -0.641036 1.611593 11 8 0 0.202048 0.305764 0.709033 12 8 0 0.164267 3.088038 0.084008 13 15 0 -2.633979 -0.267040 -0.052822 14 8 0 -3.824393 -0.905042 -0.645472 15 8 0 -2.301565 1.233014 -0.586707 16 8 0 -2.692388 -0.013836 1.533352 17 1 0 -0.015347 0.157925 -1.345485 18 1 0 0.892116 -2.114519 -1.507392 19 1 0 3.239568 -1.567796 -0.624101 20 1 0 3.515480 0.798515 0.246394 21 1 0 1.461879 1.513531 1.687855 22 1 0 2.166844 2.913404 -0.178207 23 1 0 1.225207 1.960411 -1.325042 24 1 0 1.456098 -2.013890 1.241867 25 1 0 2.570817 -0.689706 -2.648577 26 1 0 2.819025 -0.077534 2.400500 27 1 0 -0.629645 2.526066 0.035242 28 1 0 -2.874623 1.440782 -1.342900 29 1 0 -3.342624 -0.611579 1.937654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7388762 0.3550258 0.3007991 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1512.7683265054 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85208236 A.U. after 11 cycles Convg = 0.5011D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002485856 RMS 0.000422489 Step number 30 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.30D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00314 0.00434 0.00535 0.00751 0.00801 Eigenvalues --- 0.01076 0.01152 0.01365 0.01506 0.02346 Eigenvalues --- 0.03098 0.03384 0.03938 0.04482 0.04871 Eigenvalues --- 0.05079 0.05139 0.05373 0.05514 0.05754 Eigenvalues --- 0.06024 0.06159 0.06446 0.06682 0.06804 Eigenvalues --- 0.07209 0.07449 0.07794 0.09703 0.11207 Eigenvalues --- 0.12002 0.12147 0.13757 0.14668 0.14779 Eigenvalues --- 0.14966 0.15365 0.15990 0.16161 0.16297 Eigenvalues --- 0.16375 0.16800 0.17280 0.17424 0.19053 Eigenvalues --- 0.20042 0.21071 0.21754 0.21955 0.23666 Eigenvalues --- 0.25237 0.26089 0.26593 0.27690 0.29603 Eigenvalues --- 0.31207 0.34205 0.34382 0.34431 0.34483 Eigenvalues --- 0.34585 0.35079 0.35336 0.36296 0.38289 Eigenvalues --- 0.39406 0.41279 0.42302 0.42919 0.43900 Eigenvalues --- 0.50298 0.51536 0.51568 0.51919 0.54264 Eigenvalues --- 0.58423 0.73769 0.76910 0.79065 0.97650 Eigenvalues --- 1.018841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.31543 0.10178 -0.49507 0.10058 0.08947 DIIS coeff's: -0.11219 Cosine: 0.951 > 0.500 Length: 0.951 GDIIS step was calculated using 6 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01782952 RMS(Int)= 0.00061003 Iteration 2 RMS(Cart)= 0.00059691 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89580 -0.00001 0.00037 0.00040 0.00077 2.89657 R2 2.67905 -0.00165 -0.00137 -0.00267 -0.00404 2.67501 R3 2.67250 -0.00013 0.00024 0.00153 0.00177 2.67427 R4 2.07205 -0.00007 0.00033 0.00010 0.00043 2.07248 R5 2.93195 -0.00006 -0.00044 -0.00100 -0.00145 2.93050 R6 2.65748 0.00012 -0.00012 0.00026 0.00014 2.65761 R7 2.07396 0.00010 -0.00002 0.00030 0.00028 2.07424 R8 2.91044 0.00032 0.00029 0.00032 0.00062 2.91106 R9 2.69379 0.00007 -0.00008 -0.00016 -0.00024 2.69355 R10 2.07512 0.00000 0.00012 0.00023 0.00035 2.07547 R11 2.91082 -0.00006 0.00024 -0.00045 -0.00021 2.91061 R12 2.71300 0.00035 -0.00009 0.00092 0.00083 2.71383 R13 2.07753 -0.00003 0.00009 -0.00002 0.00008 2.07761 R14 2.90435 0.00047 -0.00180 0.00127 -0.00053 2.90381 R15 2.71702 -0.00030 -0.00047 0.00032 -0.00016 2.71686 R16 2.07480 -0.00006 -0.00003 -0.00010 -0.00012 2.07467 R17 2.67111 -0.00013 -0.00031 -0.00019 -0.00050 2.67061 R18 2.07144 -0.00026 0.00066 -0.00003 0.00063 2.07207 R19 2.07449 -0.00018 0.00019 -0.00032 -0.00013 2.07436 R20 3.05540 -0.00249 -0.00156 -0.00463 -0.00619 3.04920 R21 1.84315 0.00028 0.00019 0.00065 0.00084 1.84399 R22 1.83244 0.00001 -0.00001 0.00002 0.00000 1.83245 R23 1.83348 0.00002 0.00001 0.00005 0.00006 1.83354 R24 1.84041 -0.00010 0.00032 -0.00095 -0.00063 1.83978 R25 2.78718 0.00052 0.00013 0.00036 0.00049 2.78767 R26 3.07375 0.00134 0.00118 0.00344 0.00462 3.07837 R27 3.03739 0.00137 0.00170 0.00416 0.00585 3.04325 R28 1.83546 0.00045 -0.00004 0.00022 0.00018 1.83564 R29 1.83563 0.00011 -0.00021 -0.00014 -0.00035 1.83527 A1 1.91251 0.00105 0.00155 -0.00018 0.00137 1.91387 A2 1.93280 0.00013 -0.00043 0.00021 -0.00023 1.93257 A3 1.91415 -0.00010 0.00109 0.00049 0.00159 1.91573 A4 1.87958 -0.00087 -0.00098 -0.00320 -0.00418 1.87540 A5 1.89490 -0.00025 -0.00092 0.00155 0.00063 1.89553 A6 1.92919 0.00004 -0.00034 0.00109 0.00075 1.92994 A7 1.87607 -0.00018 -0.00017 0.00068 0.00051 1.87658 A8 1.97597 -0.00008 -0.00012 -0.00167 -0.00179 1.97418 A9 1.89074 0.00004 -0.00035 -0.00145 -0.00180 1.88895 A10 1.94651 0.00017 0.00033 0.00187 0.00221 1.94872 A11 1.90982 0.00003 0.00030 -0.00029 0.00001 1.90982 A12 1.86359 0.00002 0.00001 0.00076 0.00077 1.86436 A13 1.93525 0.00006 0.00027 0.00007 0.00034 1.93559 A14 1.95727 -0.00011 -0.00011 -0.00002 -0.00013 1.95714 A15 1.88479 0.00006 0.00038 0.00072 0.00109 1.88588 A16 1.86127 0.00003 -0.00054 -0.00030 -0.00083 1.86044 A17 1.87871 -0.00006 -0.00018 -0.00051 -0.00069 1.87802 A18 1.94551 0.00002 0.00017 -0.00000 0.00017 1.94568 A19 1.97437 -0.00017 0.00067 -0.00058 0.00008 1.97445 A20 1.82625 0.00009 -0.00032 0.00086 0.00054 1.82679 A21 1.89267 0.00005 0.00016 -0.00011 0.00005 1.89272 A22 1.92830 0.00009 -0.00058 0.00138 0.00080 1.92910 A23 1.91380 -0.00001 0.00017 -0.00109 -0.00092 1.91288 A24 1.92669 -0.00005 -0.00012 -0.00041 -0.00053 1.92617 A25 2.02738 0.00060 -0.00016 0.00151 0.00135 2.02873 A26 1.92441 0.00013 0.00063 0.00049 0.00111 1.92551 A27 1.89374 -0.00008 0.00087 -0.00094 -0.00007 1.89367 A28 1.94635 -0.00063 -0.00234 0.00069 -0.00165 1.94470 A29 1.85154 -0.00010 0.00099 -0.00099 0.00000 1.85154 A30 1.80454 0.00002 0.00019 -0.00124 -0.00105 1.80350 A31 1.92815 0.00031 -0.00323 0.00185 -0.00141 1.92673 A32 1.89260 0.00054 -0.00064 0.00197 0.00136 1.89395 A33 1.94238 -0.00005 -0.00037 -0.00056 -0.00098 1.94140 A34 1.86887 -0.00044 0.00308 -0.00255 0.00055 1.86942 A35 1.96067 -0.00020 -0.00017 0.00042 0.00018 1.96085 A36 1.86742 -0.00016 0.00173 -0.00125 0.00049 1.86791 A37 2.14159 -0.00182 -0.00078 0.00162 0.00084 2.14243 A38 1.85735 0.00023 -0.00094 0.00031 -0.00063 1.85672 A39 1.88404 0.00006 -0.00007 0.00023 0.00016 1.88421 A40 1.89077 0.00016 0.00031 0.00130 0.00161 1.89239 A41 1.99002 -0.00008 -0.00105 0.00174 0.00068 1.99070 A42 1.87499 -0.00090 -0.00084 -0.00301 -0.00385 1.87114 A43 1.96887 0.00048 0.00226 0.00534 0.00760 1.97647 A44 1.82024 -0.00012 -0.00084 -0.00078 -0.00160 1.81864 A45 1.85376 -0.00015 -0.00294 -0.00535 -0.00829 1.84548 A46 2.01749 -0.00031 -0.00164 -0.00536 -0.00700 2.01049 A47 2.02122 -0.00010 -0.00076 -0.00184 -0.00259 2.01863 A48 1.75794 0.00017 0.00385 0.00802 0.01188 1.76982 A49 1.90947 -0.00089 -0.00150 -0.00474 -0.00625 1.90323 A50 1.91572 -0.00037 -0.00065 -0.00229 -0.00294 1.91278 D1 -3.12997 0.00022 -0.00138 0.00625 0.00487 -3.12510 D2 -0.97228 0.00026 -0.00115 0.00802 0.00687 -0.96541 D3 1.09116 0.00027 -0.00145 0.00700 0.00555 1.09671 D4 -1.05899 -0.00012 -0.00189 0.00232 0.00044 -1.05856 D5 1.09870 -0.00008 -0.00166 0.00410 0.00243 1.10113 D6 -3.12105 -0.00007 -0.00196 0.00307 0.00111 -3.11994 D7 1.07479 -0.00005 -0.00186 0.00416 0.00230 1.07709 D8 -3.05071 -0.00001 -0.00164 0.00594 0.00430 -3.04641 D9 -0.98727 -0.00000 -0.00193 0.00491 0.00298 -0.98429 D10 3.05821 -0.00032 0.00044 -0.00319 -0.00274 3.05547 D11 0.95456 -0.00056 0.00066 -0.00141 -0.00075 0.95381 D12 -1.13472 0.00003 0.00214 -0.00176 0.00038 -1.13435 D13 1.13759 0.00014 0.00207 -0.00437 -0.00230 1.13529 D14 -3.05477 0.00095 0.00310 -0.00645 -0.00335 -3.05812 D15 -0.98738 0.00015 0.00121 -0.00587 -0.00467 -0.99204 D16 0.91880 0.00001 -0.00088 0.00149 0.00061 0.91941 D17 -1.15973 0.00000 -0.00031 0.00183 0.00152 -1.15820 D18 2.97316 0.00001 -0.00072 0.00135 0.00063 2.97379 D19 -1.25677 0.00012 -0.00083 0.00189 0.00106 -1.25572 D20 2.94788 0.00011 -0.00026 0.00223 0.00197 2.94986 D21 0.79759 0.00012 -0.00067 0.00175 0.00107 0.79866 D22 2.96848 -0.00003 -0.00123 -0.00001 -0.00124 2.96724 D23 0.88995 -0.00004 -0.00066 0.00033 -0.00033 0.88963 D24 -1.26034 -0.00003 -0.00107 -0.00015 -0.00122 -1.26157 D25 -1.29716 -0.00000 -0.00655 -0.02461 -0.03115 -1.32832 D26 0.82135 -0.00017 -0.00661 -0.02353 -0.03014 0.79120 D27 2.90688 -0.00002 -0.00605 -0.02234 -0.02840 2.87848 D28 -0.84474 0.00002 0.00279 -0.00224 0.00055 -0.84419 D29 1.25518 0.00010 0.00225 -0.00032 0.00193 1.25711 D30 -2.97165 0.00011 0.00202 -0.00040 0.00163 -2.97003 D31 1.29068 -0.00006 0.00247 -0.00241 0.00006 1.29074 D32 -2.89258 0.00002 0.00193 -0.00049 0.00144 -2.89114 D33 -0.83623 0.00003 0.00170 -0.00057 0.00113 -0.83509 D34 -2.90281 -0.00005 0.00229 -0.00284 -0.00055 -2.90336 D35 -0.80288 0.00003 0.00175 -0.00092 0.00083 -0.80205 D36 1.25347 0.00004 0.00153 -0.00100 0.00053 1.25400 D37 -1.16741 0.00006 0.00203 0.00790 0.00994 -1.15748 D38 2.99426 0.00003 0.00213 0.00803 0.01015 3.00441 D39 0.94831 0.00008 0.00257 0.00881 0.01138 0.95970 D40 -1.39250 0.00023 0.00078 -0.00251 -0.00173 -1.39424 D41 0.84311 -0.00002 -0.00207 0.00020 -0.00188 0.84123 D42 2.80791 0.00002 -0.00106 -0.00152 -0.00258 2.80533 D43 2.84997 0.00016 0.00114 -0.00415 -0.00301 2.84696 D44 -1.19761 -0.00009 -0.00171 -0.00144 -0.00315 -1.20076 D45 0.76719 -0.00004 -0.00070 -0.00316 -0.00385 0.76334 D46 0.72251 0.00017 0.00155 -0.00382 -0.00227 0.72024 D47 2.95812 -0.00008 -0.00130 -0.00111 -0.00241 2.95571 D48 -1.36026 -0.00003 -0.00029 -0.00283 -0.00311 -1.36338 D49 -2.96151 0.00004 0.00360 0.01256 0.01616 -2.94535 D50 -0.83114 -0.00005 0.00389 0.01313 0.01702 -0.81411 D51 1.28871 -0.00004 0.00365 0.01241 0.01605 1.30476 D52 -3.07269 -0.00017 -0.00294 -0.00281 -0.00574 -3.07842 D53 -1.02960 -0.00021 -0.00139 -0.00368 -0.00507 -1.03468 D54 1.01985 -0.00010 0.00014 -0.00432 -0.00420 1.01565 D55 0.98569 -0.00030 -0.00152 -0.00546 -0.00697 0.97872 D56 3.02878 -0.00034 0.00003 -0.00633 -0.00631 3.02247 D57 -1.20496 -0.00023 0.00156 -0.00697 -0.00544 -1.21039 D58 -0.96714 0.00003 -0.00119 -0.00380 -0.00497 -0.97211 D59 1.07594 -0.00001 0.00036 -0.00467 -0.00431 1.07163 D60 3.12540 0.00010 0.00189 -0.00531 -0.00344 3.12195 D61 -0.99601 -0.00006 -0.00006 0.00245 0.00239 -0.99362 D62 1.28330 0.00035 -0.00168 0.00547 0.00379 1.28709 D63 -3.01755 -0.00003 -0.00143 0.00396 0.00253 -3.01502 D64 -1.04046 0.00031 -0.01647 0.00138 -0.01511 -1.05557 D65 -3.09816 -0.00024 -0.01579 -0.00051 -0.01629 -3.11444 D66 1.13981 0.00033 -0.01970 0.00236 -0.01733 1.12249 D67 2.60656 -0.00061 -0.01080 -0.01021 -0.02100 2.58556 D68 0.40381 -0.00044 -0.00956 -0.00628 -0.01583 0.38798 D69 -1.44456 -0.00052 -0.01243 -0.01293 -0.02538 -1.46994 D70 2.01369 0.00073 0.02227 0.06323 0.08550 2.09920 D71 -0.15823 0.00040 0.02106 0.06040 0.08146 -0.07677 D72 -2.35020 0.00059 0.02018 0.05998 0.08017 -2.27004 D73 -1.81947 -0.00021 -0.01903 -0.04944 -0.06850 -1.88797 D74 0.38119 0.00023 -0.01898 -0.04804 -0.06701 0.31418 D75 2.57065 -0.00009 -0.01868 -0.04997 -0.06862 2.50202 Item Value Threshold Converged? Maximum Force 0.002486 0.002500 YES RMS Force 0.000422 0.001667 YES Maximum Displacement 0.106605 0.010000 NO RMS Displacement 0.017850 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532797 0.000000 3 C 2.487057 1.550755 0.000000 4 C 2.866966 2.546052 1.540467 0.000000 5 C 2.393441 2.943047 2.570843 1.540229 0.000000 6 C 3.052283 3.854021 3.346541 2.612704 1.536632 7 O 1.415553 2.411018 3.746433 4.181137 3.600675 8 O 2.453489 1.406348 2.447881 3.078017 3.587001 9 O 2.971673 2.470278 1.425364 2.378850 3.052549 10 O 3.537180 2.970748 2.357061 1.436095 2.446642 11 O 1.415164 2.426445 2.876216 2.444898 1.437703 12 O 3.602670 4.768005 4.586524 3.828887 2.423206 13 P 2.660607 3.961242 5.143696 5.301757 4.317707 14 O 3.842717 4.949422 6.267618 6.634494 5.745485 15 O 2.855438 4.371618 5.160028 5.132132 3.898112 16 O 3.373330 4.584409 5.656418 5.435279 4.340210 17 H 1.096711 2.165427 2.724830 3.205463 2.645678 18 H 2.146359 1.097640 2.177575 3.486379 3.912335 19 H 3.430922 2.160259 1.098293 2.145365 3.481746 20 H 3.810861 3.482123 2.157189 1.099422 2.171893 21 H 3.269987 3.831459 3.477620 2.156546 1.097869 22 H 4.039606 4.614186 3.782753 2.846994 2.152591 23 H 2.869890 3.589292 3.095695 2.881723 2.188151 24 H 2.728238 1.924604 2.477142 2.605924 3.163525 25 H 3.386690 2.679512 1.955560 3.226856 3.944372 26 H 4.029211 3.751622 3.210643 1.970944 2.513272 27 H 3.093860 4.451772 4.591789 4.035899 2.573388 28 H 3.594831 5.056198 5.853492 5.946303 4.749506 29 H 4.135421 5.211556 6.398810 6.244474 5.237676 6 7 8 9 10 6 C 0.000000 7 O 4.236271 0.000000 8 O 4.826364 2.836616 0.000000 9 O 3.136560 4.265874 3.692598 0.000000 10 O 3.830383 4.586414 2.802218 3.579778 0.000000 11 O 2.458066 2.282119 2.925940 3.534645 2.963574 12 O 1.413226 4.436536 5.645561 4.426245 4.846337 13 P 4.668722 1.613570 4.343471 5.507425 5.745207 14 O 6.013664 2.580396 5.272569 6.547928 7.060615 15 O 3.721042 2.558690 5.116254 5.187985 5.895058 16 O 4.949104 2.570347 4.606597 6.277276 5.580422 17 H 2.713350 2.048710 3.380322 2.638197 4.204917 18 H 4.588329 2.669912 2.018907 2.666482 3.972303 19 H 4.344769 4.548127 2.588965 2.093882 2.450416 20 H 2.743375 5.181284 4.088820 2.512046 2.090406 21 H 2.121651 4.281145 4.186325 4.074498 2.567471 22 H 1.096490 5.287697 5.539569 3.473002 4.041814 23 H 1.097702 4.077271 4.788534 2.489241 4.248579 24 H 4.573310 3.294007 0.975796 3.854744 1.990389 25 H 4.020717 4.503348 3.888653 0.969689 4.271920 26 H 3.892393 5.011688 3.531219 4.317796 0.970266 27 H 1.938852 3.686745 5.295777 4.527088 4.970491 28 H 4.372403 3.197258 5.879110 5.711519 6.788494 29 H 5.913021 3.125753 5.051677 7.089271 6.254438 11 12 13 14 15 11 O 0.000000 12 O 2.844502 0.000000 13 P 2.983987 4.358905 0.000000 14 O 4.411882 5.667648 1.475169 0.000000 15 O 2.945166 3.129370 1.629003 2.622124 0.000000 16 O 3.031814 4.479769 1.610416 2.612839 2.506880 17 H 2.072789 3.262614 2.947995 4.005697 2.634463 18 H 3.353820 5.484286 4.236716 4.948619 4.717469 19 H 3.810925 5.623503 6.039284 7.097247 6.200184 20 H 3.381606 4.062447 6.242038 7.582147 5.874499 21 H 2.000072 2.595522 4.784711 6.256204 4.380360 22 H 3.382835 2.027630 5.755416 7.108128 4.772410 23 H 2.814351 2.093295 4.635228 5.837630 3.669644 24 H 2.707720 5.396003 4.645477 5.741207 5.295534 25 H 4.222210 5.241122 5.821768 6.692714 5.620070 26 H 3.133057 4.731932 5.964746 7.344948 6.040437 27 H 2.461017 0.973570 3.426852 4.711548 2.169680 28 H 3.867732 3.715187 2.151749 2.608812 0.971380 29 H 3.899405 5.440635 2.141412 2.630803 3.291043 16 17 18 19 20 16 O 0.000000 17 H 3.946267 0.000000 18 H 5.141459 2.451540 0.000000 19 H 6.494998 3.757305 2.567934 0.000000 20 H 6.396310 3.928858 4.294211 2.536498 0.000000 21 H 4.436597 3.639623 4.866976 4.242059 2.609276 22 H 5.943501 3.711210 5.360138 4.636334 2.548397 23 H 5.259062 2.195222 4.094800 4.123012 3.006426 24 H 4.620279 3.695510 2.806537 2.601779 3.618010 25 H 6.752939 3.010163 2.473385 2.309869 3.391442 26 H 5.562561 4.702169 4.806236 3.399978 2.434702 27 H 3.629973 2.795315 5.108718 5.665061 4.494232 28 H 3.213811 3.182345 5.239319 6.895372 6.635806 29 H 0.971184 4.760973 5.690132 7.165636 7.242231 21 22 23 24 25 21 H 0.000000 22 H 2.436308 0.000000 23 H 3.054226 1.764083 0.000000 24 H 3.562499 5.182917 4.741759 0.000000 25 H 4.986757 4.394480 3.250242 4.247100 0.000000 26 H 2.203618 4.004796 4.532823 2.627365 5.094242 27 H 2.861197 2.829755 2.359189 5.151667 5.251951 28 H 5.276572 5.385222 4.167459 6.147385 6.046658 29 H 5.297216 6.904026 6.204465 5.112117 7.505500 26 27 28 29 26 H 0.000000 27 H 4.926221 0.000000 28 H 6.971142 2.812586 0.000000 29 H 6.235002 4.585362 3.848438 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007139 -0.474938 -0.457069 2 6 0 1.082114 -1.544906 -0.591838 3 6 0 2.444753 -0.812715 -0.701170 4 6 0 2.628372 0.182908 0.459889 5 6 0 1.403305 1.090643 0.677904 6 6 0 1.269766 2.291221 -0.271842 7 8 0 -1.272584 -1.096825 -0.331779 8 8 0 1.075914 -2.474921 0.463079 9 8 0 2.553942 -0.058235 -1.905537 10 8 0 2.855866 -0.641661 1.613449 11 8 0 0.198907 0.305989 0.704992 12 8 0 0.155585 3.082496 0.088287 13 15 0 -2.629029 -0.267944 -0.054979 14 8 0 -3.822364 -0.883546 -0.665806 15 8 0 -2.287466 1.240122 -0.567545 16 8 0 -2.693171 -0.055233 1.540038 17 1 0 -0.016177 0.159757 -1.351415 18 1 0 0.896210 -2.109833 -1.514395 19 1 0 3.242054 -1.564080 -0.623634 20 1 0 3.513121 0.801294 0.251210 21 1 0 1.455746 1.509029 1.691571 22 1 0 2.160912 2.920990 -0.164420 23 1 0 1.230007 1.966694 -1.319722 24 1 0 1.475433 -2.023434 1.230361 25 1 0 2.566725 -0.681254 -2.648491 26 1 0 2.801645 -0.083265 2.405075 27 1 0 -0.633998 2.517360 0.017449 28 1 0 -2.909083 1.483498 -1.273193 29 1 0 -3.391215 -0.616356 1.915637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7395378 0.3554440 0.3012578 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1513.3086776620 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85228049 A.U. after 12 cycles Convg = 0.4400D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001385181 RMS 0.000284228 Step number 31 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 2.03D-01 DXMaxT set to 6.10D-01 Eigenvalues --- 0.00182 0.00425 0.00499 0.00752 0.00821 Eigenvalues --- 0.00985 0.01131 0.01322 0.01551 0.02347 Eigenvalues --- 0.03187 0.03474 0.03953 0.04479 0.04874 Eigenvalues --- 0.05061 0.05100 0.05381 0.05558 0.05736 Eigenvalues --- 0.06048 0.06218 0.06452 0.06689 0.06914 Eigenvalues --- 0.07227 0.07462 0.07804 0.09730 0.11233 Eigenvalues --- 0.12052 0.12149 0.13648 0.14541 0.14706 Eigenvalues --- 0.15106 0.15396 0.15960 0.16131 0.16255 Eigenvalues --- 0.16342 0.16784 0.17232 0.17428 0.18898 Eigenvalues --- 0.20045 0.21068 0.21791 0.22543 0.23557 Eigenvalues --- 0.25407 0.26122 0.26707 0.27711 0.29609 Eigenvalues --- 0.31539 0.34211 0.34385 0.34436 0.34492 Eigenvalues --- 0.34631 0.35151 0.36068 0.37354 0.38467 Eigenvalues --- 0.39727 0.41318 0.42276 0.43280 0.44708 Eigenvalues --- 0.50745 0.51534 0.51567 0.51948 0.54901 Eigenvalues --- 0.63822 0.73528 0.76990 0.79192 0.98964 Eigenvalues --- 1.018381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.94039 -0.39509 -0.20779 -0.42511 0.21070 DIIS coeff's: 0.00461 -0.12771 Cosine: 0.978 > 0.500 Length: 0.980 GDIIS step was calculated using 7 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03606709 RMS(Int)= 0.00224212 Iteration 2 RMS(Cart)= 0.00215168 RMS(Int)= 0.00002591 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00002519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89657 -0.00010 0.00141 -0.00009 0.00133 2.89790 R2 2.67501 -0.00011 -0.00564 -0.00106 -0.00669 2.66831 R3 2.67427 -0.00031 0.00264 0.00031 0.00294 2.67722 R4 2.07248 -0.00020 0.00103 -0.00068 0.00035 2.07283 R5 2.93050 0.00000 -0.00219 -0.00013 -0.00231 2.92819 R6 2.65761 0.00006 -0.00011 -0.00053 -0.00064 2.65697 R7 2.07424 0.00015 0.00012 0.00025 0.00038 2.07462 R8 2.91106 -0.00007 0.00072 -0.00000 0.00072 2.91178 R9 2.69355 0.00002 -0.00044 0.00015 -0.00029 2.69326 R10 2.07547 -0.00004 0.00049 -0.00020 0.00028 2.07576 R11 2.91061 -0.00010 -0.00001 -0.00138 -0.00139 2.90922 R12 2.71383 0.00009 0.00073 0.00094 0.00167 2.71550 R13 2.07761 -0.00007 0.00022 -0.00040 -0.00018 2.07743 R14 2.90381 0.00071 -0.00291 0.00258 -0.00034 2.90348 R15 2.71686 -0.00024 0.00011 -0.00067 -0.00056 2.71630 R16 2.07467 0.00003 -0.00018 0.00038 0.00021 2.07488 R17 2.67061 0.00015 -0.00146 0.00208 0.00063 2.67124 R18 2.07207 -0.00045 0.00139 -0.00084 0.00055 2.07262 R19 2.07436 -0.00011 0.00053 -0.00059 -0.00007 2.07429 R20 3.04920 -0.00139 -0.00805 -0.00710 -0.01515 3.03405 R21 1.84399 0.00005 0.00102 0.00043 0.00145 1.84544 R22 1.83245 0.00005 -0.00003 0.00011 0.00008 1.83253 R23 1.83354 -0.00005 0.00004 -0.00003 0.00001 1.83355 R24 1.83978 0.00032 0.00038 -0.00007 0.00031 1.84009 R25 2.78767 0.00043 0.00056 0.00105 0.00161 2.78927 R26 3.07837 0.00040 0.00571 0.00113 0.00684 3.08521 R27 3.04325 -0.00028 0.00736 0.00070 0.00806 3.05130 R28 1.83564 0.00055 0.00020 0.00080 0.00100 1.83664 R29 1.83527 0.00034 -0.00061 0.00043 -0.00017 1.83510 A1 1.91387 0.00066 0.00203 0.00235 0.00438 1.91825 A2 1.93257 -0.00001 -0.00064 0.00024 -0.00043 1.93214 A3 1.91573 -0.00018 0.00339 -0.00188 0.00151 1.91724 A4 1.87540 -0.00037 -0.00479 -0.00133 -0.00612 1.86928 A5 1.89553 -0.00017 -0.00023 0.00160 0.00136 1.89689 A6 1.92994 0.00008 0.00013 -0.00088 -0.00076 1.92918 A7 1.87658 -0.00010 0.00093 -0.00091 0.00001 1.87659 A8 1.97418 -0.00005 -0.00189 0.00171 -0.00018 1.97400 A9 1.88895 0.00012 -0.00253 0.00060 -0.00193 1.88701 A10 1.94872 0.00003 0.00248 -0.00103 0.00145 1.95017 A11 1.90982 -0.00010 0.00051 -0.00023 0.00028 1.91010 A12 1.86436 0.00010 0.00040 -0.00011 0.00028 1.86463 A13 1.93559 -0.00003 0.00051 -0.00002 0.00048 1.93607 A14 1.95714 -0.00006 -0.00005 0.00013 0.00008 1.95722 A15 1.88588 0.00002 0.00139 -0.00051 0.00088 1.88676 A16 1.86044 0.00014 -0.00135 0.00029 -0.00106 1.85937 A17 1.87802 -0.00003 -0.00118 0.00101 -0.00016 1.87786 A18 1.94568 -0.00003 0.00060 -0.00086 -0.00026 1.94542 A19 1.97445 0.00002 0.00128 -0.00017 0.00108 1.97553 A20 1.82679 -0.00026 -0.00012 0.00013 0.00002 1.82681 A21 1.89272 0.00005 0.00007 0.00077 0.00084 1.89356 A22 1.92910 0.00021 -0.00003 0.00020 0.00017 1.92927 A23 1.91288 -0.00006 -0.00061 0.00022 -0.00038 1.91250 A24 1.92617 0.00003 -0.00059 -0.00119 -0.00178 1.92438 A25 2.02873 0.00053 0.00087 0.00266 0.00352 2.03225 A26 1.92551 -0.00006 0.00211 -0.00137 0.00072 1.92624 A27 1.89367 -0.00008 0.00084 -0.00029 0.00055 1.89422 A28 1.94470 -0.00041 -0.00453 -0.00106 -0.00558 1.93912 A29 1.85154 -0.00013 0.00146 -0.00087 0.00058 1.85212 A30 1.80350 0.00011 -0.00078 0.00077 -0.00000 1.80349 A31 1.92673 0.00037 -0.00400 0.00129 -0.00274 1.92400 A32 1.89395 0.00051 -0.00082 0.00392 0.00310 1.89705 A33 1.94140 -0.00007 -0.00115 -0.00076 -0.00194 1.93946 A34 1.86942 -0.00053 0.00283 -0.00010 0.00274 1.87216 A35 1.96085 -0.00012 0.00046 -0.00155 -0.00114 1.95971 A36 1.86791 -0.00017 0.00310 -0.00266 0.00045 1.86836 A37 2.14243 -0.00093 0.00154 0.00571 0.00725 2.14968 A38 1.85672 0.00039 -0.00210 -0.00041 -0.00250 1.85422 A39 1.88421 0.00005 0.00009 0.00074 0.00083 1.88504 A40 1.89239 -0.00007 0.00175 -0.00167 0.00008 1.89247 A41 1.99070 0.00014 -0.00013 -0.00063 -0.00079 1.98991 A42 1.87114 -0.00002 -0.00436 0.00374 -0.00061 1.87053 A43 1.97647 0.00059 0.00992 0.01016 0.02004 1.99651 A44 1.81864 -0.00065 -0.00250 -0.00491 -0.00730 1.81134 A45 1.84548 0.00054 -0.01155 -0.00171 -0.01320 1.83228 A46 2.01049 -0.00028 -0.00880 -0.00736 -0.01611 1.99438 A47 2.01863 -0.00054 -0.00322 -0.00677 -0.00990 2.00873 A48 1.76982 0.00034 0.01606 0.01082 0.02694 1.79676 A49 1.90323 -0.00068 -0.00686 -0.00592 -0.01278 1.89045 A50 1.91278 -0.00044 -0.00352 -0.00411 -0.00763 1.90515 D1 -3.12510 0.00001 0.00389 0.00052 0.00442 -3.12068 D2 -0.96541 -0.00005 0.00647 -0.00032 0.00616 -0.95926 D3 1.09671 0.00012 0.00414 0.00097 0.00512 1.10182 D4 -1.05856 -0.00005 -0.00115 0.00049 -0.00065 -1.05921 D5 1.10113 -0.00011 0.00143 -0.00035 0.00108 1.10221 D6 -3.11994 0.00006 -0.00090 0.00094 0.00004 -3.11989 D7 1.07709 -0.00007 0.00086 -0.00173 -0.00087 1.07622 D8 -3.04641 -0.00013 0.00344 -0.00257 0.00086 -3.04555 D9 -0.98429 0.00004 0.00111 -0.00129 -0.00018 -0.98447 D10 3.05547 0.00002 -0.00950 0.01925 0.00974 3.06521 D11 0.95381 -0.00013 -0.00701 0.01841 0.01142 0.96524 D12 -1.13435 0.00008 -0.00429 0.01933 0.01503 -1.11931 D13 1.13529 0.00008 -0.00152 0.00159 0.00007 1.13536 D14 -3.05812 0.00064 -0.00238 0.00377 0.00138 -3.05673 D15 -0.99204 0.00026 -0.00545 0.00441 -0.00103 -0.99308 D16 0.91941 0.00005 -0.00036 -0.00029 -0.00065 0.91876 D17 -1.15820 -0.00005 0.00104 -0.00073 0.00031 -1.15789 D18 2.97379 0.00002 -0.00066 0.00062 -0.00004 2.97375 D19 -1.25572 0.00017 -0.00025 -0.00113 -0.00139 -1.25710 D20 2.94986 0.00006 0.00114 -0.00157 -0.00043 2.94943 D21 0.79866 0.00013 -0.00056 -0.00022 -0.00078 0.79789 D22 2.96724 0.00009 -0.00258 -0.00021 -0.00279 2.96445 D23 0.88963 -0.00002 -0.00118 -0.00065 -0.00183 0.88780 D24 -1.26157 0.00005 -0.00288 0.00070 -0.00218 -1.26375 D25 -1.32832 0.00029 -0.03564 0.01812 -0.01752 -1.34584 D26 0.79120 0.00015 -0.03395 0.01740 -0.01656 0.77465 D27 2.87848 0.00011 -0.03167 0.01646 -0.01521 2.86327 D28 -0.84419 -0.00003 0.00383 -0.00211 0.00172 -0.84247 D29 1.25711 0.00007 0.00442 -0.00188 0.00254 1.25965 D30 -2.97003 -0.00001 0.00371 -0.00282 0.00089 -2.96913 D31 1.29074 -0.00004 0.00321 -0.00178 0.00143 1.29217 D32 -2.89114 0.00006 0.00380 -0.00154 0.00225 -2.88889 D33 -0.83509 -0.00001 0.00309 -0.00249 0.00060 -0.83449 D34 -2.90336 -0.00002 0.00258 -0.00210 0.00048 -2.90288 D35 -0.80205 0.00008 0.00316 -0.00186 0.00130 -0.80075 D36 1.25400 0.00001 0.00246 -0.00281 -0.00035 1.25365 D37 -1.15748 0.00005 0.00983 0.00558 0.01541 -1.14206 D38 3.00441 0.00004 0.01013 0.00534 0.01547 3.01988 D39 0.95970 0.00001 0.01202 0.00441 0.01643 0.97613 D40 -1.39424 0.00009 -0.00114 0.00363 0.00250 -1.39174 D41 0.84123 -0.00009 -0.00484 0.00315 -0.00168 0.83955 D42 2.80533 -0.00003 -0.00422 0.00321 -0.00101 2.80432 D43 2.84696 0.00025 -0.00178 0.00344 0.00166 2.84862 D44 -1.20076 0.00007 -0.00548 0.00297 -0.00251 -1.20327 D45 0.76334 0.00013 -0.00486 0.00302 -0.00184 0.76150 D46 0.72024 0.00012 -0.00062 0.00465 0.00403 0.72427 D47 2.95571 -0.00006 -0.00432 0.00418 -0.00014 2.95557 D48 -1.36338 0.00000 -0.00370 0.00423 0.00052 -1.36285 D49 -2.94535 -0.00003 0.02088 0.01735 0.03824 -2.90712 D50 -0.81411 -0.00004 0.02231 0.01733 0.03964 -0.77448 D51 1.30476 0.00004 0.02114 0.01696 0.03809 1.34285 D52 -3.07842 -0.00001 -0.00251 -0.00400 -0.00651 -3.08493 D53 -1.03468 -0.00014 -0.00183 -0.00108 -0.00292 -1.03760 D54 1.01565 -0.00008 0.00080 -0.00238 -0.00160 1.01404 D55 0.97872 -0.00000 -0.00207 -0.00339 -0.00544 0.97328 D56 3.02247 -0.00014 -0.00139 -0.00048 -0.00186 3.02061 D57 -1.21039 -0.00007 0.00124 -0.00177 -0.00054 -1.21093 D58 -0.97211 0.00013 0.00018 -0.00334 -0.00315 -0.97526 D59 1.07163 -0.00001 0.00086 -0.00042 0.00044 1.07207 D60 3.12195 0.00006 0.00349 -0.00172 0.00176 3.12371 D61 -0.99362 0.00004 0.00366 -0.00273 0.00094 -0.99267 D62 1.28709 0.00037 0.00284 -0.00115 0.00171 1.28880 D63 -3.01502 0.00010 0.00217 -0.00220 -0.00001 -3.01503 D64 -1.05557 0.00047 0.00893 0.00045 0.00938 -1.04619 D65 -3.11444 -0.00004 0.01045 -0.00489 0.00556 -3.10888 D66 1.12249 0.00057 0.00466 -0.00072 0.00395 1.12644 D67 2.58556 -0.00049 -0.03353 -0.02161 -0.05512 2.53045 D68 0.38798 -0.00005 -0.02691 -0.01520 -0.04206 0.34593 D69 -1.46994 -0.00037 -0.03957 -0.02465 -0.06429 -1.53423 D70 2.09920 0.00033 0.10528 0.06466 0.17001 2.26920 D71 -0.07677 0.00025 0.10011 0.06006 0.16009 0.08332 D72 -2.27004 0.00083 0.09761 0.06501 0.16264 -2.10740 D73 -1.88797 -0.00045 -0.08080 -0.04975 -0.13069 -2.01866 D74 0.31418 0.00037 -0.07935 -0.04254 -0.12184 0.19235 D75 2.50202 -0.00004 -0.08054 -0.04785 -0.12830 2.37373 Item Value Threshold Converged? Maximum Force 0.001385 0.002500 YES RMS Force 0.000284 0.001667 YES Maximum Displacement 0.221489 0.010000 NO RMS Displacement 0.036043 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533501 0.000000 3 C 2.486645 1.549531 0.000000 4 C 2.866596 2.545779 1.540847 0.000000 5 C 2.393881 2.943431 2.571461 1.539491 0.000000 6 C 3.047493 3.852629 3.348963 2.614781 1.536454 7 O 1.412011 2.412472 3.744737 4.176522 3.594160 8 O 2.453663 1.406008 2.447768 3.079721 3.587918 9 O 2.970845 2.469189 1.425211 2.378103 3.053165 10 O 3.539926 2.972912 2.358072 1.436978 2.446883 11 O 1.416721 2.427934 2.876907 2.444656 1.437407 12 O 3.591228 4.760798 4.585424 3.828670 2.421022 13 P 2.655588 3.957277 5.138419 5.298123 4.315397 14 O 3.838284 4.955400 6.263934 6.632887 5.739093 15 O 2.835711 4.355263 5.136208 5.096983 3.858677 16 O 3.392614 4.588867 5.677041 5.471463 4.392339 17 H 1.096894 2.167285 2.725644 3.205026 2.645943 18 H 2.145682 1.097839 2.176850 3.486266 3.912366 19 H 3.431272 2.159958 1.098444 2.145683 3.481967 20 H 3.810183 3.481827 2.158078 1.099327 2.170896 21 H 3.270957 3.832097 3.478318 2.156390 1.097978 22 H 4.037147 4.616260 3.789112 2.854161 2.154950 23 H 2.860894 3.584818 3.096630 2.882377 2.186576 24 H 2.735085 1.923140 2.469342 2.603001 3.167107 25 H 3.376129 2.672305 1.956018 3.227604 3.941458 26 H 4.008604 3.736737 3.208128 1.971786 2.498911 27 H 3.077106 4.438163 4.584672 4.028725 2.566012 28 H 3.645640 5.122792 5.913409 5.966353 4.743275 29 H 4.199332 5.286438 6.482614 6.344745 5.331585 6 7 8 9 10 6 C 0.000000 7 O 4.223688 0.000000 8 O 4.825354 2.836869 0.000000 9 O 3.139925 4.264457 3.692095 0.000000 10 O 3.832601 4.585280 2.806903 3.579783 0.000000 11 O 2.452998 2.275390 2.927162 3.535260 2.965611 12 O 1.413557 4.413702 5.637118 4.428413 4.845211 13 P 4.656932 1.605551 4.340735 5.500471 5.746584 14 O 5.981011 2.591092 5.296214 6.528548 7.077003 15 O 3.676799 2.547978 5.096860 5.169446 5.861243 16 O 5.005456 2.554477 4.593952 6.306085 5.608089 17 H 2.707749 2.046771 3.381298 2.638534 4.207337 18 H 4.585950 2.673656 2.018966 2.664961 3.975066 19 H 4.347728 4.548377 2.589830 2.093687 2.450560 20 H 2.747603 5.176405 4.090633 2.511607 2.089838 21 H 2.122017 4.274217 4.187740 4.075149 2.567326 22 H 1.096783 5.277359 5.543827 3.477541 4.049745 23 H 1.097668 4.062289 4.784273 2.492813 4.249460 24 H 4.575340 3.302286 0.976565 3.848229 1.988649 25 H 4.018668 4.492826 3.884280 0.969733 4.274582 26 H 3.886344 4.980924 3.515335 4.317808 0.970272 27 H 1.938843 3.657969 5.278096 4.526841 4.960512 28 H 4.363734 3.243133 5.923460 5.791946 6.796664 29 H 5.975753 3.161362 5.140954 7.156059 6.373405 11 12 13 14 15 11 O 0.000000 12 O 2.832447 0.000000 13 P 2.982597 4.337998 0.000000 14 O 4.413769 5.620275 1.476019 0.000000 15 O 2.908444 3.073832 1.632622 2.612482 0.000000 16 O 3.073538 4.536796 1.614679 2.609061 2.540451 17 H 2.073749 3.252037 2.940470 3.981175 2.620495 18 H 3.354703 5.475903 4.230284 4.949094 4.709731 19 H 3.811789 5.623030 6.035088 7.100359 6.177667 20 H 3.380976 4.066608 6.237581 7.574375 5.838334 21 H 1.999897 2.594642 4.784870 6.256292 4.336974 22 H 3.380858 2.030133 5.744543 7.075319 4.726517 23 H 2.807138 2.092776 4.617825 5.793364 3.632123 24 H 2.717145 5.394515 4.656355 5.778163 5.279445 25 H 4.215984 5.235496 5.802232 6.659455 5.596413 26 H 3.108186 4.717460 5.936623 7.332085 5.976027 27 H 2.441430 0.973732 3.402245 4.662632 2.114498 28 H 3.861148 3.654936 2.146463 2.581286 0.971910 29 H 3.989995 5.477617 2.139933 2.602130 3.280115 16 17 18 19 20 16 O 0.000000 17 H 3.975005 0.000000 18 H 5.135459 2.452038 0.000000 19 H 6.508545 3.758809 2.568873 0.000000 20 H 6.438646 3.927922 4.294070 2.537268 0.000000 21 H 4.495197 3.640089 4.867375 4.242195 2.608573 22 H 6.003804 3.705905 5.360640 4.644103 2.558164 23 H 5.304157 2.184846 4.089146 4.125014 3.010478 24 H 4.632128 3.700710 2.804659 2.589622 3.613406 25 H 6.762796 2.999091 2.463867 2.315797 3.395756 26 H 5.563878 4.685464 4.793732 3.403373 2.448458 27 H 3.679277 2.784252 5.095230 5.657638 4.492242 28 H 3.178245 3.260865 5.332567 6.958850 6.655945 29 H 0.971094 4.803997 5.744734 7.255228 7.340768 21 22 23 24 25 21 H 0.000000 22 H 2.439681 0.000000 23 H 3.053567 1.764585 0.000000 24 H 3.567834 5.188749 4.739647 0.000000 25 H 4.984924 4.396555 3.246445 4.237709 0.000000 26 H 2.188137 4.013407 4.526266 2.608169 5.095799 27 H 2.854052 2.831485 2.359577 5.142023 5.242368 28 H 5.239326 5.369208 4.195454 6.180421 6.134639 29 H 5.403089 6.974265 6.249851 5.233135 7.552631 26 27 28 29 26 H 0.000000 27 H 4.896918 0.000000 28 H 6.931084 2.751509 0.000000 29 H 6.326436 4.606125 3.739775 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004371 -0.473035 -0.457736 2 6 0 1.087295 -1.541222 -0.595099 3 6 0 2.447442 -0.806901 -0.703801 4 6 0 2.630189 0.188091 0.458439 5 6 0 1.404218 1.092290 0.680818 6 6 0 1.259311 2.293485 -0.266190 7 8 0 -1.267475 -1.090478 -0.326936 8 8 0 1.081809 -2.474087 0.456847 9 8 0 2.554495 -0.049787 -1.906525 10 8 0 2.863343 -0.637657 1.611126 11 8 0 0.201119 0.306173 0.707471 12 8 0 0.137458 3.071865 0.099483 13 15 0 -2.622376 -0.271159 -0.060938 14 8 0 -3.816398 -0.837892 -0.718020 15 8 0 -2.256125 1.249057 -0.530257 16 8 0 -2.722211 -0.139750 1.545285 17 1 0 -0.015750 0.164785 -1.350054 18 1 0 0.900591 -2.103276 -1.519483 19 1 0 3.246948 -1.556327 -0.628101 20 1 0 3.513058 0.809145 0.250223 21 1 0 1.457145 1.508657 1.695407 22 1 0 2.145617 2.931275 -0.163142 23 1 0 1.216761 1.968434 -1.313761 24 1 0 1.495436 -2.027196 1.220313 25 1 0 2.553797 -0.669853 -2.652111 26 1 0 2.774519 -0.087659 2.405507 27 1 0 -0.645046 2.495779 0.036493 28 1 0 -2.954740 1.560196 -1.130040 29 1 0 -3.505321 -0.622392 1.856445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7414213 0.3553710 0.3015893 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1514.0223646453 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85248228 A.U. after 12 cycles Convg = 0.5457D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002533684 RMS 0.000455265 Step number 32 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 3.84D-01 DXMaxT set to 8.63D-01 Eigenvalues --- 0.00157 0.00430 0.00491 0.00749 0.00832 Eigenvalues --- 0.00982 0.01127 0.01317 0.01552 0.02349 Eigenvalues --- 0.03202 0.03588 0.04011 0.04462 0.04867 Eigenvalues --- 0.05091 0.05104 0.05380 0.05598 0.05724 Eigenvalues --- 0.06042 0.06273 0.06449 0.06692 0.06930 Eigenvalues --- 0.07247 0.07486 0.07812 0.09809 0.11247 Eigenvalues --- 0.12095 0.12101 0.13848 0.14610 0.14744 Eigenvalues --- 0.15161 0.15367 0.15920 0.16082 0.16219 Eigenvalues --- 0.16339 0.16794 0.17157 0.17438 0.19098 Eigenvalues --- 0.20052 0.21085 0.21749 0.22674 0.23467 Eigenvalues --- 0.25416 0.26142 0.26852 0.27719 0.29576 Eigenvalues --- 0.31173 0.34208 0.34383 0.34436 0.34495 Eigenvalues --- 0.34632 0.35151 0.35815 0.37735 0.38301 Eigenvalues --- 0.39669 0.41340 0.42238 0.43292 0.45122 Eigenvalues --- 0.51132 0.51533 0.51568 0.51963 0.55314 Eigenvalues --- 0.67459 0.76489 0.77702 0.80973 1.00893 Eigenvalues --- 1.018851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24981 -0.39006 -0.27826 -0.01040 0.66649 DIIS coeff's: -0.28007 -0.01458 0.05707 Cosine: 0.958 > 0.490 Length: 1.476 GDIIS step was calculated using 8 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.01379448 RMS(Int)= 0.00012957 Iteration 2 RMS(Cart)= 0.00016512 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89790 -0.00052 -0.00016 -0.00092 -0.00108 2.89682 R2 2.66831 0.00253 0.00070 0.00166 0.00236 2.67067 R3 2.67722 -0.00043 0.00022 -0.00064 -0.00042 2.67680 R4 2.07283 -0.00047 -0.00042 -0.00042 -0.00084 2.07199 R5 2.92819 0.00042 0.00017 0.00107 0.00124 2.92943 R6 2.65697 0.00030 0.00007 0.00025 0.00032 2.65729 R7 2.07462 0.00016 0.00007 0.00024 0.00031 2.07492 R8 2.91178 -0.00039 -0.00024 0.00019 -0.00006 2.91172 R9 2.69326 0.00002 0.00003 -0.00006 -0.00004 2.69322 R10 2.07576 -0.00009 -0.00014 -0.00009 -0.00023 2.07553 R11 2.90922 0.00001 -0.00051 0.00038 -0.00013 2.90909 R12 2.71550 -0.00017 0.00025 -0.00081 -0.00057 2.71493 R13 2.07743 -0.00004 -0.00017 0.00009 -0.00008 2.07735 R14 2.90348 0.00109 0.00201 -0.00048 0.00153 2.90501 R15 2.71630 0.00055 0.00036 -0.00026 0.00010 2.71641 R16 2.07488 0.00003 0.00012 0.00006 0.00018 2.07506 R17 2.67124 -0.00040 0.00039 -0.00171 -0.00132 2.66992 R18 2.07262 -0.00067 -0.00062 -0.00040 -0.00102 2.07160 R19 2.07429 -0.00009 0.00004 0.00012 0.00015 2.07445 R20 3.03405 0.00159 -0.00030 0.00065 0.00035 3.03440 R21 1.84544 -0.00046 -0.00007 -0.00064 -0.00071 1.84472 R22 1.83253 0.00006 0.00002 -0.00001 0.00002 1.83255 R23 1.83355 -0.00005 -0.00002 0.00009 0.00006 1.83361 R24 1.84009 0.00025 0.00014 0.00044 0.00057 1.84066 R25 2.78927 -0.00001 0.00021 0.00022 0.00044 2.78971 R26 3.08521 -0.00080 -0.00130 -0.00047 -0.00176 3.08344 R27 3.05130 -0.00218 -0.00101 0.00004 -0.00097 3.05033 R28 1.83664 0.00045 0.00019 0.00045 0.00064 1.83728 R29 1.83510 0.00058 0.00026 0.00046 0.00071 1.83582 A1 1.91825 -0.00056 -0.00171 -0.00054 -0.00225 1.91601 A2 1.93214 -0.00018 0.00023 -0.00096 -0.00072 1.93142 A3 1.91724 -0.00025 -0.00056 -0.00077 -0.00133 1.91591 A4 1.86928 0.00059 0.00008 0.00040 0.00047 1.86975 A5 1.89689 0.00025 0.00197 -0.00026 0.00173 1.89862 A6 1.92918 0.00018 -0.00000 0.00217 0.00217 1.93135 A7 1.87659 0.00017 0.00060 -0.00168 -0.00107 1.87552 A8 1.97400 -0.00013 -0.00003 -0.00057 -0.00061 1.97339 A9 1.88701 0.00010 0.00030 0.00125 0.00155 1.88856 A10 1.95017 -0.00017 -0.00056 0.00049 -0.00007 1.95010 A11 1.91010 -0.00017 -0.00029 -0.00083 -0.00111 1.90899 A12 1.86463 0.00020 -0.00002 0.00137 0.00135 1.86599 A13 1.93607 -0.00023 -0.00029 0.00008 -0.00021 1.93587 A14 1.95722 0.00015 0.00023 -0.00022 0.00001 1.95723 A15 1.88676 -0.00012 -0.00053 -0.00035 -0.00088 1.88589 A16 1.85937 0.00027 0.00081 0.00035 0.00116 1.86054 A17 1.87786 -0.00002 0.00019 0.00003 0.00021 1.87807 A18 1.94542 -0.00006 -0.00040 0.00013 -0.00027 1.94515 A19 1.97553 0.00026 -0.00056 -0.00006 -0.00060 1.97493 A20 1.82681 -0.00061 0.00028 -0.00056 -0.00028 1.82653 A21 1.89356 0.00007 0.00002 -0.00004 -0.00002 1.89354 A22 1.92927 0.00032 0.00069 -0.00029 0.00039 1.92967 A23 1.91250 -0.00022 -0.00033 0.00011 -0.00022 1.91228 A24 1.92438 0.00016 -0.00009 0.00086 0.00077 1.92515 A25 2.03225 -0.00007 0.00020 -0.00149 -0.00129 2.03097 A26 1.92624 -0.00059 -0.00046 0.00035 -0.00010 1.92614 A27 1.89422 0.00012 -0.00092 0.00049 -0.00043 1.89380 A28 1.93912 0.00080 0.00219 -0.00042 0.00176 1.94089 A29 1.85212 -0.00029 -0.00077 0.00103 0.00027 1.85239 A30 1.80349 0.00004 -0.00049 0.00034 -0.00015 1.80335 A31 1.92400 0.00087 0.00351 -0.00241 0.00112 1.92512 A32 1.89705 0.00029 0.00030 -0.00063 -0.00034 1.89671 A33 1.93946 -0.00001 0.00052 0.00165 0.00220 1.94166 A34 1.87216 -0.00092 -0.00244 -0.00142 -0.00387 1.86828 A35 1.95971 -0.00013 -0.00032 0.00170 0.00142 1.96113 A36 1.86836 -0.00016 -0.00191 0.00103 -0.00089 1.86747 A37 2.14968 0.00089 0.00330 0.00053 0.00384 2.15352 A38 1.85422 0.00090 0.00091 0.00311 0.00402 1.85824 A39 1.88504 -0.00003 0.00030 -0.00069 -0.00039 1.88465 A40 1.89247 -0.00008 -0.00044 0.00065 0.00021 1.89268 A41 1.98991 0.00055 0.00131 0.00118 0.00250 1.99241 A42 1.87053 -0.00024 0.00099 -0.00452 -0.00353 1.86700 A43 1.99651 0.00014 0.00187 0.00291 0.00478 2.00129 A44 1.81134 -0.00064 -0.00075 -0.00243 -0.00321 1.80814 A45 1.83228 0.00106 0.00007 -0.00115 -0.00109 1.83119 A46 1.99438 0.00026 -0.00082 -0.00023 -0.00105 1.99332 A47 2.00873 -0.00064 -0.00149 -0.00309 -0.00459 2.00414 A48 1.79676 -0.00016 0.00124 0.00406 0.00529 1.80205 A49 1.89045 0.00022 0.00062 0.00026 0.00087 1.89132 A50 1.90515 -0.00018 -0.00033 -0.00095 -0.00127 1.90387 D1 -3.12068 -0.00009 0.00325 -0.00284 0.00040 -3.12028 D2 -0.95926 -0.00027 0.00295 -0.00382 -0.00087 -0.96012 D3 1.10182 -0.00004 0.00311 -0.00163 0.00147 1.10329 D4 -1.05921 0.00017 0.00243 -0.00328 -0.00086 -1.06006 D5 1.10221 -0.00001 0.00213 -0.00425 -0.00213 1.10009 D6 -3.11989 0.00022 0.00228 -0.00207 0.00021 -3.11968 D7 1.07622 0.00010 0.00220 -0.00171 0.00049 1.07671 D8 -3.04555 -0.00008 0.00190 -0.00268 -0.00078 -3.04633 D9 -0.98447 0.00015 0.00205 -0.00050 0.00156 -0.98291 D10 3.06521 0.00049 0.00063 0.01683 0.01746 3.08267 D11 0.96524 0.00068 0.00129 0.01806 0.01933 0.98456 D12 -1.11931 -0.00000 0.00013 0.01540 0.01554 -1.10377 D13 1.13536 -0.00005 -0.00277 0.00145 -0.00132 1.13404 D14 -3.05673 -0.00047 -0.00466 0.00049 -0.00417 -3.06090 D15 -0.99308 0.00028 -0.00222 0.00160 -0.00062 -0.99369 D16 0.91876 0.00017 0.00069 0.00303 0.00372 0.92248 D17 -1.15789 -0.00012 -0.00029 0.00268 0.00239 -1.15551 D18 2.97375 -0.00006 0.00044 0.00289 0.00333 2.97708 D19 -1.25710 0.00033 0.00068 0.00461 0.00529 -1.25181 D20 2.94943 0.00004 -0.00030 0.00426 0.00395 2.95338 D21 0.79789 0.00010 0.00043 0.00447 0.00490 0.80279 D22 2.96445 0.00029 0.00123 0.00313 0.00437 2.96882 D23 0.88780 0.00000 0.00024 0.00278 0.00303 0.89083 D24 -1.26375 0.00007 0.00098 0.00300 0.00398 -1.25977 D25 -1.34584 0.00034 0.00795 -0.00242 0.00552 -1.34032 D26 0.77465 0.00034 0.00829 -0.00467 0.00362 0.77827 D27 2.86327 0.00016 0.00761 -0.00453 0.00308 2.86635 D28 -0.84247 -0.00034 -0.00259 0.00034 -0.00225 -0.84472 D29 1.25965 -0.00019 -0.00187 -0.00041 -0.00229 1.25737 D30 -2.96913 -0.00028 -0.00183 0.00027 -0.00155 -2.97069 D31 1.29217 -0.00012 -0.00196 0.00035 -0.00162 1.29056 D32 -2.88889 0.00003 -0.00125 -0.00041 -0.00165 -2.89054 D33 -0.83449 -0.00006 -0.00120 0.00028 -0.00092 -0.83541 D34 -2.90288 -0.00005 -0.00190 0.00070 -0.00120 -2.90407 D35 -0.80075 0.00010 -0.00118 -0.00005 -0.00123 -0.80198 D36 1.25365 0.00000 -0.00114 0.00064 -0.00050 1.25315 D37 -1.14206 0.00002 -0.00201 -0.00014 -0.00215 -1.14421 D38 3.01988 0.00003 -0.00233 -0.00034 -0.00267 3.01721 D39 0.97613 -0.00008 -0.00282 -0.00065 -0.00347 0.97265 D40 -1.39174 -0.00049 -0.00091 -0.00208 -0.00300 -1.39474 D41 0.83955 0.00004 0.00192 -0.00363 -0.00171 0.83784 D42 2.80432 -0.00015 0.00063 -0.00279 -0.00217 2.80215 D43 2.84862 -0.00011 -0.00138 -0.00114 -0.00252 2.84610 D44 -1.20327 0.00042 0.00146 -0.00269 -0.00123 -1.20450 D45 0.76150 0.00023 0.00016 -0.00185 -0.00169 0.75980 D46 0.72427 -0.00038 -0.00149 -0.00210 -0.00359 0.72068 D47 2.95557 0.00015 0.00134 -0.00365 -0.00230 2.95326 D48 -1.36285 -0.00004 0.00005 -0.00281 -0.00276 -1.36562 D49 -2.90712 -0.00021 -0.00172 -0.01682 -0.01854 -2.92565 D50 -0.77448 -0.00009 -0.00184 -0.01739 -0.01922 -0.79370 D51 1.34285 -0.00004 -0.00185 -0.01687 -0.01873 1.32413 D52 -3.08493 0.00034 -0.01133 0.00086 -0.01049 -3.09542 D53 -1.03760 -0.00011 -0.01213 -0.00261 -0.01474 -1.05234 D54 1.01404 -0.00013 -0.01399 -0.00077 -0.01475 0.99929 D55 0.97328 0.00049 -0.01289 0.00205 -0.01086 0.96242 D56 3.02061 0.00004 -0.01369 -0.00141 -0.01510 3.00551 D57 -1.21093 0.00002 -0.01555 0.00043 -0.01512 -1.22605 D58 -0.97526 0.00022 -0.01294 0.00131 -0.01165 -0.98691 D59 1.07207 -0.00022 -0.01374 -0.00215 -0.01589 1.05617 D60 3.12371 -0.00024 -0.01560 -0.00032 -0.01591 3.10780 D61 -0.99267 0.00008 0.00032 0.00237 0.00269 -0.98999 D62 1.28880 0.00015 0.00204 0.00029 0.00232 1.29111 D63 -3.01503 0.00018 0.00184 0.00148 0.00330 -3.01173 D64 -1.04619 0.00019 0.02529 -0.00553 0.01976 -1.02643 D65 -3.10888 -0.00009 0.02444 -0.00262 0.02182 -3.08706 D66 1.12644 0.00074 0.02847 -0.00395 0.02451 1.15095 D67 2.53045 0.00011 -0.00445 -0.01163 -0.01608 2.51437 D68 0.34593 0.00016 -0.00399 -0.01137 -0.01537 0.33056 D69 -1.53423 0.00020 -0.00510 -0.01452 -0.01961 -1.55384 D70 2.26920 -0.00011 0.00992 0.03651 0.04642 2.31562 D71 0.08332 0.00001 0.00860 0.03476 0.04337 0.12669 D72 -2.10740 0.00077 0.01013 0.03585 0.04597 -2.06143 D73 -2.01866 -0.00043 -0.00480 -0.03054 -0.03531 -2.05397 D74 0.19235 0.00015 -0.00332 -0.02977 -0.03309 0.15926 D75 2.37373 -0.00003 -0.00435 -0.02897 -0.03335 2.34037 Item Value Threshold Converged? Maximum Force 0.002534 0.002500 NO RMS Force 0.000455 0.001667 YES Maximum Displacement 0.080056 0.010000 NO RMS Displacement 0.013760 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532931 0.000000 3 C 2.485740 1.550187 0.000000 4 C 2.867538 2.546116 1.540817 0.000000 5 C 2.395685 2.943877 2.570866 1.539423 0.000000 6 C 3.053356 3.856715 3.349357 2.614370 1.537265 7 O 1.413260 2.411097 3.744271 4.177570 3.596768 8 O 2.452825 1.406177 2.448402 3.077006 3.584705 9 O 2.968480 2.469735 1.425192 2.379092 3.052688 10 O 3.540021 2.971167 2.357562 1.436679 2.446917 11 O 1.416500 2.426671 2.875170 2.444558 1.437461 12 O 3.587899 4.757438 4.581324 3.828831 2.422080 13 P 2.659569 3.958211 5.141770 5.309710 4.330944 14 O 3.840946 4.953119 6.262367 6.640973 5.752657 15 O 2.832704 4.350325 5.133355 5.103948 3.871194 16 O 3.405507 4.602420 5.697313 5.501798 4.423841 17 H 1.096451 2.165481 2.723275 3.206728 2.650307 18 H 2.146458 1.098003 2.176727 3.486516 3.913959 19 H 3.430218 2.159786 1.098324 2.145731 3.481654 20 H 3.810940 3.482346 2.158006 1.099286 2.170643 21 H 3.271813 3.830925 3.477443 2.156083 1.098074 22 H 4.045749 4.626634 3.799515 2.859377 2.155006 23 H 2.878369 3.595381 3.094781 2.877594 2.188933 24 H 2.734379 1.925772 2.474608 2.603291 3.163949 25 H 3.374651 2.673428 1.955747 3.228053 3.941569 26 H 4.020896 3.743598 3.209587 1.971685 2.506429 27 H 3.063335 4.423526 4.569767 4.017196 2.555519 28 H 3.659742 5.136110 5.927578 5.983517 4.761288 29 H 4.222756 5.316826 6.517178 6.388273 5.370335 6 7 8 9 10 6 C 0.000000 7 O 4.232171 0.000000 8 O 4.825913 2.834371 0.000000 9 O 3.140084 4.263412 3.693011 0.000000 10 O 3.832281 4.584349 2.801399 3.580189 0.000000 11 O 2.455201 2.276610 2.924149 3.532004 2.966410 12 O 1.412858 4.413084 5.632390 4.421665 4.847418 13 P 4.673958 1.605735 4.344637 5.498222 5.760286 14 O 5.996176 2.595417 5.299691 6.519778 7.088282 15 O 3.692255 2.544178 5.094378 5.160862 5.870418 16 O 5.033745 2.553146 4.609560 6.319681 5.642748 17 H 2.717833 2.048751 3.379674 2.634299 4.207822 18 H 4.592302 2.673706 2.020223 2.665802 3.972369 19 H 4.347437 4.547139 2.591428 2.093392 2.450748 20 H 2.745098 5.177672 4.088328 2.513246 2.090091 21 H 2.122997 4.275228 4.181486 4.075373 2.566532 22 H 1.096242 5.286319 5.547608 3.493384 4.050969 23 H 1.097750 4.085559 4.792191 2.486353 4.246652 24 H 4.575142 3.298404 0.976186 3.852761 1.986449 25 H 4.020404 4.492567 3.886606 0.969741 4.274004 26 H 3.889932 4.994639 3.519079 4.318629 0.970306 27 H 1.936052 3.648966 5.261183 4.512171 4.949396 28 H 4.386816 3.255981 5.934871 5.803959 6.812706 29 H 6.003718 3.173949 5.181948 7.177989 6.427956 11 12 13 14 15 11 O 0.000000 12 O 2.830400 0.000000 13 P 2.998018 4.347977 0.000000 14 O 4.428073 5.629900 1.476251 0.000000 15 O 2.918019 3.084989 1.631689 2.610985 0.000000 16 O 3.102571 4.557449 1.614166 2.605007 2.544652 17 H 2.074737 3.250659 2.940079 3.977647 2.614263 18 H 3.354588 5.473398 4.226484 4.940431 4.701160 19 H 3.810881 5.619651 6.038047 7.097631 6.174474 20 H 3.380595 4.067166 6.248736 7.581359 5.845444 21 H 1.999898 2.601632 4.803798 6.274660 4.355303 22 H 3.381077 2.026303 5.759735 7.089407 4.740118 23 H 2.818367 2.093204 4.645774 5.818742 3.656203 24 H 2.713461 5.390253 4.662458 5.784100 5.279610 25 H 4.213620 5.229141 5.797313 6.646810 5.585104 26 H 3.122968 4.729084 5.969388 7.363663 6.003242 27 H 2.426872 0.974036 3.407721 4.671242 2.127501 28 H 3.875793 3.665532 2.146466 2.582279 0.972248 29 H 4.028011 5.492110 2.138853 2.592307 3.272802 16 17 18 19 20 16 O 0.000000 17 H 3.983365 0.000000 18 H 5.142113 2.451018 0.000000 19 H 6.530117 3.755520 2.566257 0.000000 20 H 6.469368 3.929648 4.294495 2.537107 0.000000 21 H 4.531676 3.644511 4.867357 4.241661 2.609154 22 H 6.028506 3.720958 5.374990 4.653877 2.563892 23 H 5.340534 2.207964 4.102768 4.120359 2.997534 24 H 4.652240 3.700167 2.807521 2.597859 3.614407 25 H 6.772752 2.995100 2.465266 2.314010 3.396383 26 H 5.619788 4.696769 4.799065 3.402147 2.441866 27 H 3.690193 2.775603 5.083135 5.642998 4.482623 28 H 3.164341 3.277643 5.346668 6.972463 6.673416 29 H 0.971472 4.815845 5.766621 7.294517 7.382790 21 22 23 24 25 21 H 0.000000 22 H 2.433884 0.000000 23 H 3.055380 1.763636 0.000000 24 H 3.560608 5.190566 4.745602 0.000000 25 H 4.985284 4.413645 3.244150 4.243385 0.000000 26 H 2.195043 4.010301 4.527310 2.613467 5.096056 27 H 2.848634 2.826780 2.366456 5.124236 5.228845 28 H 5.257041 5.390031 4.234661 6.190548 6.146814 29 H 5.447372 6.998955 6.285669 5.278998 7.571262 26 27 28 29 26 H 0.000000 27 H 4.898097 0.000000 28 H 6.960757 2.766893 0.000000 29 H 6.402073 4.610619 3.707129 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005276 -0.470278 -0.450810 2 6 0 1.081235 -1.542333 -0.592467 3 6 0 2.443246 -0.811467 -0.710108 4 6 0 2.637215 0.180962 0.452466 5 6 0 1.416242 1.089861 0.682575 6 6 0 1.274937 2.295225 -0.260989 7 8 0 -1.269573 -1.086226 -0.311298 8 8 0 1.078680 -2.472119 0.462439 9 8 0 2.544270 -0.054083 -1.913161 10 8 0 2.873225 -0.647679 1.602117 11 8 0 0.209888 0.308767 0.712491 12 8 0 0.151175 3.071570 0.100421 13 15 0 -2.628439 -0.267944 -0.061731 14 8 0 -3.819061 -0.833449 -0.726518 15 8 0 -2.255316 1.248610 -0.534226 16 8 0 -2.746067 -0.137138 1.542820 17 1 0 -0.018617 0.164697 -1.344585 18 1 0 0.889170 -2.105612 -1.515201 19 1 0 3.240366 -1.563897 -0.641077 20 1 0 3.521188 0.798805 0.239654 21 1 0 1.475610 1.502786 1.698319 22 1 0 2.157645 2.935275 -0.147377 23 1 0 1.242410 1.976819 -1.311043 24 1 0 1.493498 -2.026225 1.225357 25 1 0 2.538723 -0.674202 -2.658694 26 1 0 2.808238 -0.095302 2.397195 27 1 0 -0.626662 2.487689 0.047520 28 1 0 -2.968261 1.574391 -1.109414 29 1 0 -3.550079 -0.593893 1.840643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7416737 0.3541230 0.3007086 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1513.0589793676 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85257684 A.U. after 11 cycles Convg = 0.5867D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001578840 RMS 0.000273217 Step number 33 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.71D+00 RLast= 1.27D-01 DXMaxT set to 8.63D-01 Eigenvalues --- 0.00142 0.00460 0.00471 0.00655 0.00752 Eigenvalues --- 0.00941 0.01120 0.01301 0.01528 0.02351 Eigenvalues --- 0.03171 0.03422 0.03995 0.04468 0.04874 Eigenvalues --- 0.05101 0.05104 0.05361 0.05447 0.05730 Eigenvalues --- 0.06037 0.06174 0.06466 0.06697 0.06768 Eigenvalues --- 0.07216 0.07476 0.07809 0.09844 0.11266 Eigenvalues --- 0.11952 0.12095 0.13836 0.14629 0.14789 Eigenvalues --- 0.14917 0.15347 0.16005 0.16175 0.16326 Eigenvalues --- 0.16743 0.16790 0.17376 0.18267 0.19006 Eigenvalues --- 0.20350 0.20789 0.21661 0.21823 0.23472 Eigenvalues --- 0.25157 0.26068 0.26469 0.27695 0.29294 Eigenvalues --- 0.29804 0.34157 0.34377 0.34446 0.34500 Eigenvalues --- 0.34630 0.35146 0.35172 0.36736 0.38476 Eigenvalues --- 0.39524 0.41290 0.42367 0.43593 0.45019 Eigenvalues --- 0.51008 0.51533 0.51568 0.51982 0.55556 Eigenvalues --- 0.59751 0.73491 0.76909 0.78434 0.97423 Eigenvalues --- 1.018921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.33530 0.07516 -1.23672 0.48291 0.32699 DIIS coeff's: -0.07566 0.04046 0.00548 -0.01239 0.02013 DIIS coeff's: 0.03833 Cosine: 0.520 > 0.500 Length: 1.247 GDIIS step was calculated using 11 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.01718766 RMS(Int)= 0.00015398 Iteration 2 RMS(Cart)= 0.00031966 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89682 -0.00015 -0.00062 0.00008 -0.00054 2.89628 R2 2.67067 0.00145 0.00220 0.00163 0.00382 2.67450 R3 2.67680 -0.00053 -0.00075 -0.00128 -0.00203 2.67477 R4 2.07199 -0.00019 -0.00091 -0.00010 -0.00102 2.07097 R5 2.92943 0.00022 0.00097 0.00113 0.00210 2.93153 R6 2.65729 -0.00017 -0.00010 -0.00076 -0.00086 2.65643 R7 2.07492 -0.00001 0.00011 -0.00015 -0.00004 2.07489 R8 2.91172 -0.00032 -0.00057 -0.00048 -0.00105 2.91067 R9 2.69322 0.00001 0.00040 -0.00023 0.00017 2.69339 R10 2.07553 -0.00003 -0.00036 0.00010 -0.00026 2.07527 R11 2.90909 0.00013 -0.00057 0.00064 0.00008 2.90917 R12 2.71493 -0.00011 -0.00007 -0.00063 -0.00070 2.71423 R13 2.07735 0.00001 -0.00032 0.00033 0.00000 2.07735 R14 2.90501 0.00059 0.00216 -0.00036 0.00181 2.90682 R15 2.71641 0.00028 -0.00001 0.00016 0.00015 2.71656 R16 2.07506 -0.00006 0.00027 -0.00035 -0.00009 2.07497 R17 2.66992 0.00041 0.00088 0.00041 0.00129 2.67120 R18 2.07160 -0.00023 -0.00080 0.00042 -0.00038 2.07122 R19 2.07445 -0.00005 -0.00024 -0.00017 -0.00040 2.07404 R20 3.03440 0.00064 -0.00049 0.00054 0.00005 3.03445 R21 1.84472 -0.00029 -0.00046 -0.00049 -0.00095 1.84378 R22 1.83255 0.00005 0.00007 -0.00000 0.00006 1.83261 R23 1.83361 -0.00008 -0.00002 -0.00005 -0.00007 1.83354 R24 1.84066 0.00007 0.00029 -0.00067 -0.00038 1.84028 R25 2.78971 -0.00008 0.00060 -0.00014 0.00046 2.79017 R26 3.08344 -0.00028 -0.00233 0.00059 -0.00174 3.08170 R27 3.05033 -0.00158 -0.00245 0.00005 -0.00240 3.04793 R28 1.83728 0.00009 0.00055 0.00005 0.00060 1.83788 R29 1.83582 0.00020 0.00057 0.00023 0.00081 1.83662 A1 1.91601 -0.00010 -0.00145 -0.00032 -0.00176 1.91425 A2 1.93142 0.00008 0.00055 0.00129 0.00184 1.93326 A3 1.91591 -0.00005 -0.00204 0.00101 -0.00103 1.91488 A4 1.86975 0.00007 0.00107 -0.00143 -0.00037 1.86938 A5 1.89862 0.00003 0.00182 -0.00091 0.00092 1.89954 A6 1.93135 -0.00004 0.00012 0.00026 0.00038 1.93173 A7 1.87552 0.00000 -0.00062 0.00049 -0.00013 1.87539 A8 1.97339 0.00002 0.00156 -0.00007 0.00149 1.97488 A9 1.88856 0.00012 0.00152 0.00023 0.00175 1.89031 A10 1.95010 -0.00007 -0.00146 0.00015 -0.00131 1.94879 A11 1.90899 -0.00007 -0.00075 -0.00011 -0.00086 1.90813 A12 1.86599 -0.00000 -0.00022 -0.00068 -0.00090 1.86508 A13 1.93587 -0.00009 -0.00037 -0.00001 -0.00038 1.93549 A14 1.95723 0.00006 0.00024 0.00001 0.00025 1.95748 A15 1.88589 -0.00004 -0.00113 0.00037 -0.00075 1.88513 A16 1.86054 0.00009 0.00068 -0.00018 0.00050 1.86103 A17 1.87807 0.00002 0.00113 -0.00066 0.00047 1.87854 A18 1.94515 -0.00003 -0.00049 0.00043 -0.00006 1.94509 A19 1.97493 0.00010 -0.00071 -0.00081 -0.00151 1.97342 A20 1.82653 -0.00032 0.00021 -0.00060 -0.00039 1.82614 A21 1.89354 0.00001 0.00026 -0.00046 -0.00020 1.89334 A22 1.92967 0.00024 -0.00008 0.00092 0.00084 1.93051 A23 1.91228 -0.00010 0.00045 -0.00007 0.00037 1.91266 A24 1.92515 0.00007 -0.00015 0.00102 0.00088 1.92603 A25 2.03097 -0.00003 -0.00024 -0.00111 -0.00134 2.02963 A26 1.92614 -0.00023 -0.00150 0.00081 -0.00068 1.92545 A27 1.89380 0.00005 -0.00110 0.00030 -0.00079 1.89300 A28 1.94089 0.00033 0.00351 0.00102 0.00453 1.94541 A29 1.85239 -0.00014 -0.00144 -0.00054 -0.00196 1.85043 A30 1.80335 0.00001 0.00069 -0.00051 0.00018 1.80353 A31 1.92512 0.00080 0.00038 0.00157 0.00198 1.92710 A32 1.89671 0.00000 0.00070 -0.00112 -0.00046 1.89625 A33 1.94166 -0.00018 0.00153 -0.00122 0.00036 1.94202 A34 1.86828 -0.00046 -0.00103 0.00108 0.00004 1.86832 A35 1.96113 -0.00020 0.00014 -0.00081 -0.00059 1.96055 A36 1.86747 -0.00000 -0.00201 0.00052 -0.00147 1.86600 A37 2.15352 -0.00042 0.00512 -0.00355 0.00156 2.15509 A38 1.85824 0.00007 0.00186 -0.00101 0.00085 1.85909 A39 1.88465 0.00003 0.00016 -0.00043 -0.00027 1.88438 A40 1.89268 -0.00011 -0.00142 0.00067 -0.00075 1.89193 A41 1.99241 0.00013 0.00131 -0.00020 0.00112 1.99353 A42 1.86700 0.00064 0.00243 0.00089 0.00332 1.87032 A43 2.00129 0.00018 0.00375 0.00135 0.00513 2.00642 A44 1.80814 -0.00086 -0.00259 -0.00344 -0.00610 1.80204 A45 1.83119 0.00064 0.00174 -0.00158 0.00015 1.83134 A46 1.99332 0.00048 -0.00111 0.00301 0.00190 1.99522 A47 2.00414 -0.00036 -0.00394 -0.00088 -0.00485 1.99929 A48 1.80205 -0.00015 0.00243 0.00100 0.00341 1.80546 A49 1.89132 0.00036 -0.00024 0.00280 0.00256 1.89388 A50 1.90387 -0.00013 -0.00132 -0.00051 -0.00183 1.90205 D1 -3.12028 -0.00003 0.00115 0.00300 0.00415 -3.11613 D2 -0.96012 -0.00011 -0.00012 0.00350 0.00337 -0.95675 D3 1.10329 -0.00002 0.00156 0.00275 0.00430 1.10759 D4 -1.06006 0.00004 0.00189 0.00183 0.00372 -1.05634 D5 1.10009 -0.00004 0.00062 0.00232 0.00295 1.10303 D6 -3.11968 0.00005 0.00230 0.00158 0.00388 -3.11580 D7 1.07671 0.00002 0.00103 0.00370 0.00473 1.08144 D8 -3.04633 -0.00006 -0.00024 0.00419 0.00395 -3.04237 D9 -0.98291 0.00003 0.00143 0.00345 0.00488 -0.97802 D10 3.08267 0.00023 0.02468 0.00918 0.03387 3.11654 D11 0.98456 0.00014 0.02422 0.00867 0.03287 1.01744 D12 -1.10377 0.00013 0.02245 0.00966 0.03212 -1.07165 D13 1.13404 -0.00001 -0.00124 -0.00201 -0.00325 1.13079 D14 -3.06090 -0.00004 -0.00201 -0.00254 -0.00455 -3.06546 D15 -0.99369 0.00002 0.00090 -0.00434 -0.00345 -0.99714 D16 0.92248 0.00000 0.00124 -0.00083 0.00041 0.92289 D17 -1.15551 -0.00008 0.00047 -0.00060 -0.00013 -1.15564 D18 2.97708 -0.00005 0.00172 -0.00141 0.00031 2.97739 D19 -1.25181 0.00002 0.00066 -0.00118 -0.00052 -1.25233 D20 2.95338 -0.00006 -0.00011 -0.00094 -0.00105 2.95233 D21 0.80279 -0.00003 0.00115 -0.00176 -0.00061 0.80217 D22 2.96882 0.00011 0.00230 -0.00035 0.00195 2.97077 D23 0.89083 0.00003 0.00153 -0.00012 0.00141 0.89224 D24 -1.25977 0.00006 0.00278 -0.00093 0.00185 -1.25792 D25 -1.34032 0.00031 0.02574 0.00071 0.02645 -1.31387 D26 0.77827 0.00027 0.02497 0.00140 0.02638 0.80465 D27 2.86635 0.00014 0.02310 0.00092 0.02402 2.89036 D28 -0.84472 -0.00015 -0.00407 -0.00051 -0.00458 -0.84930 D29 1.25737 -0.00001 -0.00442 -0.00023 -0.00464 1.25272 D30 -2.97069 -0.00010 -0.00435 0.00043 -0.00392 -2.97461 D31 1.29056 -0.00009 -0.00356 -0.00062 -0.00418 1.28637 D32 -2.89054 0.00005 -0.00391 -0.00033 -0.00425 -2.89479 D33 -0.83541 -0.00003 -0.00385 0.00032 -0.00352 -0.83894 D34 -2.90407 -0.00007 -0.00318 -0.00056 -0.00374 -2.90782 D35 -0.80198 0.00007 -0.00353 -0.00028 -0.00380 -0.80579 D36 1.25315 -0.00002 -0.00347 0.00038 -0.00308 1.25006 D37 -1.14421 -0.00000 -0.00157 -0.00057 -0.00214 -1.14635 D38 3.01721 0.00002 -0.00171 -0.00044 -0.00215 3.01506 D39 0.97265 -0.00003 -0.00321 0.00023 -0.00298 0.96968 D40 -1.39474 -0.00019 -0.00024 0.00007 -0.00017 -1.39491 D41 0.83784 0.00005 0.00312 0.00131 0.00443 0.84227 D42 2.80215 -0.00002 0.00258 0.00128 0.00386 2.80601 D43 2.84610 -0.00000 0.00000 0.00072 0.00072 2.84682 D44 -1.20450 0.00023 0.00336 0.00196 0.00532 -1.19918 D45 0.75980 0.00016 0.00282 0.00193 0.00475 0.76456 D46 0.72068 -0.00018 -0.00006 -0.00111 -0.00118 0.71950 D47 2.95326 0.00006 0.00329 0.00012 0.00342 2.95668 D48 -1.36562 -0.00001 0.00275 0.00010 0.00285 -1.36276 D49 -2.92565 -0.00013 -0.00837 -0.00894 -0.01732 -2.94298 D50 -0.79370 -0.00008 -0.00914 -0.00977 -0.01891 -0.81261 D51 1.32413 0.00000 -0.00872 -0.00857 -0.01729 1.30683 D52 -3.09542 0.00018 0.00797 0.00243 0.01039 -3.08503 D53 -1.05234 0.00008 0.00731 0.00398 0.01129 -1.04104 D54 0.99929 -0.00003 0.00618 0.00322 0.00942 1.00871 D55 0.96242 0.00022 0.00705 0.00131 0.00834 0.97076 D56 3.00551 0.00012 0.00639 0.00285 0.00924 3.01475 D57 -1.22605 0.00001 0.00525 0.00209 0.00737 -1.21868 D58 -0.98691 0.00012 0.00538 0.00172 0.00707 -0.97984 D59 1.05617 0.00002 0.00472 0.00326 0.00797 1.06415 D60 3.10780 -0.00008 0.00359 0.00250 0.00610 3.11390 D61 -0.98999 0.00006 -0.00074 0.00019 -0.00055 -0.99054 D62 1.29111 0.00011 0.00060 0.00021 0.00081 1.29192 D63 -3.01173 0.00009 0.00083 -0.00025 0.00057 -3.01115 D64 -1.02643 0.00013 -0.03691 0.00039 -0.03647 -1.06290 D65 -3.08706 -0.00004 -0.03722 0.00024 -0.03702 -3.12408 D66 1.15095 0.00035 -0.03432 -0.00061 -0.03493 1.11602 D67 2.51437 -0.00002 -0.01291 -0.00421 -0.01714 2.49722 D68 0.33056 -0.00011 -0.01191 -0.00632 -0.01824 0.31232 D69 -1.55384 0.00014 -0.01421 -0.00565 -0.01982 -1.57366 D70 2.31562 -0.00002 0.00895 0.02366 0.03261 2.34824 D71 0.12669 0.00007 0.00678 0.02260 0.02941 0.15610 D72 -2.06143 0.00033 0.01077 0.02114 0.03188 -2.02954 D73 -2.05397 -0.00048 -0.00997 -0.02015 -0.03003 -2.08399 D74 0.15926 0.00001 -0.00633 -0.02022 -0.02657 0.13269 D75 2.34037 0.00029 -0.00836 -0.01623 -0.02466 2.31571 Item Value Threshold Converged? Maximum Force 0.001579 0.002500 YES RMS Force 0.000273 0.001667 YES Maximum Displacement 0.094852 0.010000 NO RMS Displacement 0.017227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532646 0.000000 3 C 2.486289 1.551298 0.000000 4 C 2.867756 2.546246 1.540262 0.000000 5 C 2.395719 2.944043 2.569156 1.539465 0.000000 6 C 3.059444 3.859174 3.347039 2.614131 1.538220 7 O 1.415282 2.410994 3.745928 4.177817 3.598403 8 O 2.453415 1.405723 2.447892 3.075990 3.587072 9 O 2.969502 2.470954 1.425282 2.379147 3.048776 10 O 3.535255 2.967424 2.356472 1.436308 2.447365 11 O 1.415425 2.427103 2.874540 2.444077 1.437541 12 O 3.603653 4.768412 4.584359 3.830421 2.425095 13 P 2.662455 3.959469 5.145702 5.322709 4.348377 14 O 3.843062 4.948568 6.260011 6.649436 5.768357 15 O 2.822321 4.336525 5.122078 5.108633 3.884731 16 O 3.418149 4.625264 5.723729 5.536119 4.455196 17 H 1.095913 2.164076 2.724792 3.210110 2.652098 18 H 2.147493 1.097982 2.177057 3.486275 3.913670 19 H 3.430181 2.160095 1.098187 2.145497 3.480906 20 H 3.812775 3.482928 2.157371 1.099287 2.170956 21 H 3.271424 3.831624 3.476162 2.155499 1.098029 22 H 4.048363 4.623117 3.789514 2.853483 2.155356 23 H 2.883551 3.598290 3.095413 2.881202 2.189876 24 H 2.723143 1.925597 2.484238 2.607835 3.161156 25 H 3.376892 2.675295 1.955666 3.227750 3.938404 26 H 4.026444 3.747691 3.209775 1.970828 2.513626 27 H 3.091614 4.449013 4.585986 4.037186 2.577864 28 H 3.660105 5.131071 5.923195 5.992050 4.776640 29 H 4.243725 5.353460 6.555240 6.432690 5.406780 6 7 8 9 10 6 C 0.000000 7 O 4.242621 0.000000 8 O 4.830090 2.832859 0.000000 9 O 3.133876 4.267483 3.692779 0.000000 10 O 3.832808 4.576930 2.795895 3.580176 0.000000 11 O 2.459861 2.277061 2.928014 3.529712 2.963404 12 O 1.413540 4.436116 5.646279 4.419739 4.849790 13 P 4.692433 1.605763 4.355616 5.495013 5.773473 14 O 6.015302 2.599893 5.304044 6.510878 7.096106 15 O 3.706954 2.537358 5.093031 5.138873 5.878262 16 O 5.056382 2.552308 4.648396 6.333891 5.683734 17 H 2.726425 2.050748 3.378743 2.636745 4.206320 18 H 4.594181 2.676370 2.019159 2.666907 3.968492 19 H 4.344648 4.547369 2.589778 2.093321 2.451629 20 H 2.744147 5.179912 4.086363 2.514647 2.090392 21 H 2.122294 4.275677 4.185234 4.071456 2.568343 22 H 1.096043 5.294148 5.545624 3.479243 4.048039 23 H 1.097536 4.094728 4.796002 2.483459 4.249437 24 H 4.574334 3.279116 0.975685 3.860298 1.989326 25 H 4.015170 4.498467 3.886597 0.969774 4.273368 26 H 3.894574 4.999388 3.523786 4.318003 0.970266 27 H 1.938758 3.684939 5.296935 4.513194 4.975967 28 H 4.404213 3.262013 5.939984 5.789747 6.823056 29 H 6.025721 3.184371 5.241580 7.199253 6.484403 11 12 13 14 15 11 O 0.000000 12 O 2.843070 0.000000 13 P 3.017243 4.382923 0.000000 14 O 4.445789 5.669911 1.476494 0.000000 15 O 2.932174 3.125638 1.630767 2.611994 0.000000 16 O 3.133082 4.584097 1.612896 2.600084 2.546366 17 H 2.073656 3.267294 2.930533 3.968497 2.587242 18 H 3.355293 5.484933 4.220011 4.926560 4.677008 19 H 3.810968 5.621900 6.041830 7.093224 6.162973 20 H 3.380723 4.065153 6.262161 7.590350 5.851236 21 H 2.000071 2.600000 4.827488 6.297779 4.380374 22 H 3.384587 2.026765 5.779695 7.109365 4.759012 23 H 2.820529 2.093232 4.651574 5.824428 3.649496 24 H 2.703001 5.392538 4.660061 5.776516 5.270123 25 H 4.212528 5.229329 5.790608 6.632842 5.557104 26 H 3.131612 4.736465 6.000544 7.390929 6.031045 27 H 2.462896 0.973835 3.450139 4.713680 2.165918 28 H 3.892472 3.705471 2.147646 2.588323 0.972564 29 H 4.064531 5.513590 2.136738 2.581775 3.265621 16 17 18 19 20 16 O 0.000000 17 H 3.980541 0.000000 18 H 5.156508 2.449354 0.000000 19 H 6.560960 3.755991 2.565095 0.000000 20 H 6.502765 3.935957 4.294749 2.535509 0.000000 21 H 4.570718 3.645624 4.867682 4.241801 2.607677 22 H 6.056509 3.726846 5.370148 4.642382 2.555728 23 H 5.350370 2.215982 4.104860 4.120463 3.002807 24 H 4.676773 3.692115 2.808859 2.614688 3.620467 25 H 6.784423 2.997585 2.467284 2.312759 3.396634 26 H 5.679193 4.703849 4.802184 3.401156 2.435154 27 H 3.728078 2.790896 5.104331 5.660472 4.495788 28 H 3.154338 3.264717 5.332711 6.967127 6.682801 29 H 0.971899 4.816195 5.794353 7.340132 7.424785 21 22 23 24 25 21 H 0.000000 22 H 2.435629 0.000000 23 H 3.054977 1.762342 0.000000 24 H 3.557687 5.187502 4.746691 0.000000 25 H 4.982128 4.399671 3.241437 4.252412 0.000000 26 H 2.204131 4.009799 4.533452 2.621352 5.095259 27 H 2.872407 2.828938 2.356282 5.149026 5.230213 28 H 5.280871 5.411250 4.233935 6.185796 6.127198 29 H 5.491902 7.026583 6.294547 5.323873 7.590609 26 27 28 29 26 H 0.000000 27 H 4.934564 0.000000 28 H 6.989092 2.793682 0.000000 29 H 6.476629 4.641266 3.683091 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008626 -0.470367 -0.435804 2 6 0 1.072570 -1.546023 -0.587407 3 6 0 2.437053 -0.819279 -0.716075 4 6 0 2.643943 0.170618 0.445695 5 6 0 1.429255 1.086576 0.681289 6 6 0 1.292555 2.293187 -0.262916 7 8 0 -1.273967 -1.085049 -0.280554 8 8 0 1.077809 -2.476744 0.466058 9 8 0 2.530953 -0.061282 -1.919425 10 8 0 2.880360 -0.660675 1.592882 11 8 0 0.219611 0.310937 0.722168 12 8 0 0.183340 3.086760 0.108539 13 15 0 -2.636630 -0.264166 -0.061985 14 8 0 -3.822920 -0.837122 -0.728673 15 8 0 -2.249744 1.240861 -0.556572 16 8 0 -2.776269 -0.109043 1.537350 17 1 0 -0.029633 0.161435 -1.331019 18 1 0 0.872323 -2.108865 -1.508643 19 1 0 3.231425 -1.575061 -0.654591 20 1 0 3.530545 0.782977 0.228013 21 1 0 1.498310 1.501683 1.695481 22 1 0 2.185251 2.920885 -0.160932 23 1 0 1.244552 1.974352 -1.312023 24 1 0 1.478815 -2.025723 1.232697 25 1 0 2.519034 -0.681152 -2.665133 26 1 0 2.838952 -0.105234 2.387355 27 1 0 -0.609166 2.525751 0.033990 28 1 0 -2.966137 1.573025 -1.124311 29 1 0 -3.598708 -0.538992 1.826011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7398578 0.3528362 0.2994194 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1511.5198381717 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85259073 A.U. after 11 cycles Convg = 0.5103D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001828102 RMS 0.000253677 Step number 34 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.57D+01 RLast= 1.33D-01 DXMaxT set to 8.63D-01 Eigenvalues --- 0.00138 0.00452 0.00475 0.00587 0.00758 Eigenvalues --- 0.00940 0.01123 0.01302 0.01525 0.02350 Eigenvalues --- 0.03141 0.03358 0.03945 0.04478 0.04883 Eigenvalues --- 0.05094 0.05104 0.05373 0.05449 0.05737 Eigenvalues --- 0.06034 0.06190 0.06512 0.06698 0.06774 Eigenvalues --- 0.07220 0.07469 0.07805 0.09871 0.11264 Eigenvalues --- 0.11992 0.12106 0.13759 0.14554 0.14728 Eigenvalues --- 0.15045 0.15265 0.15994 0.16187 0.16324 Eigenvalues --- 0.16712 0.16772 0.17401 0.17924 0.19008 Eigenvalues --- 0.20313 0.20978 0.21674 0.22112 0.23532 Eigenvalues --- 0.25273 0.26109 0.26466 0.27711 0.29501 Eigenvalues --- 0.30084 0.34161 0.34380 0.34443 0.34483 Eigenvalues --- 0.34620 0.35122 0.35298 0.36586 0.38560 Eigenvalues --- 0.40415 0.41299 0.42420 0.43517 0.45633 Eigenvalues --- 0.51194 0.51537 0.51568 0.51850 0.55328 Eigenvalues --- 0.57913 0.73235 0.76979 0.79036 0.97167 Eigenvalues --- 1.019801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.358 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.25301 -0.11283 -0.05174 -0.08796 0.31090 DIIS coeff's: -0.46409 0.12927 0.05662 0.04706 -0.07638 DIIS coeff's: 0.01686 -0.02071 Cosine: 0.983 > 0.500 Length: 1.315 GDIIS step was calculated using 12 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.01507898 RMS(Int)= 0.00039523 Iteration 2 RMS(Cart)= 0.00041489 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89628 0.00009 -0.00024 -0.00003 -0.00027 2.89601 R2 2.67450 -0.00008 0.00040 0.00080 0.00120 2.67570 R3 2.67477 -0.00047 0.00001 -0.00056 -0.00055 2.67422 R4 2.07097 0.00007 -0.00005 -0.00002 -0.00007 2.07090 R5 2.93153 -0.00001 0.00037 -0.00019 0.00018 2.93171 R6 2.65643 0.00004 -0.00018 0.00038 0.00020 2.65663 R7 2.07489 -0.00008 -0.00004 -0.00016 -0.00020 2.07469 R8 2.91067 0.00007 0.00018 0.00016 0.00034 2.91102 R9 2.69339 0.00004 -0.00028 0.00011 -0.00018 2.69322 R10 2.07527 0.00001 -0.00001 0.00003 0.00001 2.07528 R11 2.90917 0.00003 0.00004 -0.00005 -0.00001 2.90916 R12 2.71423 -0.00007 -0.00012 -0.00018 -0.00029 2.71393 R13 2.07735 0.00004 0.00008 0.00003 0.00012 2.07747 R14 2.90682 -0.00024 0.00007 -0.00002 0.00005 2.90686 R15 2.71656 -0.00042 0.00036 0.00004 0.00039 2.71695 R16 2.07497 -0.00004 -0.00004 -0.00006 -0.00009 2.07488 R17 2.67120 -0.00014 -0.00098 0.00025 -0.00072 2.67048 R18 2.07122 -0.00016 -0.00047 0.00007 -0.00040 2.07082 R19 2.07404 -0.00001 0.00052 -0.00021 0.00031 2.07436 R20 3.03445 0.00012 -0.00075 0.00028 -0.00047 3.03398 R21 1.84378 0.00002 -0.00018 0.00013 -0.00005 1.84373 R22 1.83261 0.00000 -0.00001 0.00002 0.00001 1.83262 R23 1.83354 -0.00001 0.00000 -0.00002 -0.00002 1.83352 R24 1.84028 0.00008 0.00108 -0.00065 0.00043 1.84071 R25 2.79017 -0.00023 0.00005 -0.00018 -0.00014 2.79003 R26 3.08170 0.00064 0.00022 0.00046 0.00068 3.08238 R27 3.04793 -0.00053 0.00015 -0.00029 -0.00014 3.04779 R28 1.83788 -0.00028 0.00024 -0.00039 -0.00016 1.83772 R29 1.83662 -0.00021 0.00022 -0.00026 -0.00004 1.83658 A1 1.91425 0.00065 0.00070 -0.00076 -0.00006 1.91419 A2 1.93326 0.00020 -0.00040 0.00018 -0.00023 1.93303 A3 1.91488 0.00002 0.00042 0.00063 0.00106 1.91594 A4 1.86938 -0.00060 -0.00046 -0.00009 -0.00055 1.86883 A5 1.89954 -0.00029 -0.00031 0.00017 -0.00014 1.89940 A6 1.93173 0.00002 0.00005 -0.00016 -0.00011 1.93162 A7 1.87539 -0.00027 -0.00054 0.00033 -0.00021 1.87518 A8 1.97488 0.00013 -0.00008 0.00050 0.00042 1.97530 A9 1.89031 0.00007 0.00045 -0.00068 -0.00023 1.89008 A10 1.94879 0.00014 0.00000 -0.00005 -0.00004 1.94875 A11 1.90813 0.00002 0.00000 -0.00004 -0.00004 1.90809 A12 1.86508 -0.00010 0.00020 -0.00011 0.00008 1.86517 A13 1.93549 0.00009 0.00008 0.00007 0.00014 1.93563 A14 1.95748 -0.00013 0.00001 -0.00014 -0.00014 1.95734 A15 1.88513 0.00005 -0.00024 -0.00034 -0.00058 1.88455 A16 1.86103 -0.00005 0.00052 0.00022 0.00074 1.86177 A17 1.87854 0.00004 -0.00048 0.00016 -0.00032 1.87822 A18 1.94509 0.00001 0.00011 0.00006 0.00017 1.94526 A19 1.97342 -0.00016 0.00065 0.00001 0.00066 1.97408 A20 1.82614 0.00019 -0.00078 0.00025 -0.00052 1.82562 A21 1.89334 -0.00004 -0.00009 -0.00004 -0.00013 1.89321 A22 1.93051 -0.00008 -0.00010 -0.00030 -0.00039 1.93011 A23 1.91266 0.00013 -0.00002 -0.00015 -0.00017 1.91249 A24 1.92603 -0.00004 0.00032 0.00025 0.00057 1.92660 A25 2.02963 0.00058 0.00039 0.00032 0.00070 2.03033 A26 1.92545 0.00023 0.00026 -0.00044 -0.00018 1.92527 A27 1.89300 -0.00014 0.00071 0.00006 0.00077 1.89377 A28 1.94541 -0.00087 -0.00208 -0.00014 -0.00221 1.94320 A29 1.85043 0.00003 0.00097 0.00044 0.00140 1.85183 A30 1.80353 0.00013 -0.00017 -0.00026 -0.00042 1.80310 A31 1.92710 -0.00017 0.00214 0.00045 0.00259 1.92969 A32 1.89625 0.00034 -0.00069 0.00058 -0.00011 1.89614 A33 1.94202 -0.00008 0.00026 -0.00021 0.00005 1.94207 A34 1.86832 -0.00018 -0.00265 0.00000 -0.00264 1.86568 A35 1.96055 0.00008 0.00006 -0.00073 -0.00067 1.95987 A36 1.86600 0.00002 0.00064 -0.00005 0.00060 1.86660 A37 2.15509 -0.00183 -0.00048 -0.00010 -0.00058 2.15451 A38 1.85909 -0.00007 0.00023 0.00031 0.00054 1.85963 A39 1.88438 0.00004 -0.00002 0.00033 0.00030 1.88468 A40 1.89193 -0.00004 0.00009 -0.00007 0.00002 1.89195 A41 1.99353 -0.00019 -0.00021 -0.00074 -0.00096 1.99257 A42 1.87032 -0.00043 -0.00150 -0.00073 -0.00223 1.86809 A43 2.00642 -0.00004 0.00316 -0.00034 0.00282 2.00924 A44 1.80204 -0.00005 -0.00277 0.00123 -0.00154 1.80050 A45 1.83134 0.00003 -0.00134 -0.00066 -0.00198 1.82936 A46 1.99522 0.00010 -0.00050 -0.00010 -0.00059 1.99463 A47 1.99929 0.00008 -0.00193 -0.00002 -0.00195 1.99734 A48 1.80546 -0.00015 0.00324 -0.00001 0.00323 1.80868 A49 1.89388 0.00010 0.00136 0.00147 0.00283 1.89671 A50 1.90205 0.00007 -0.00060 0.00019 -0.00041 1.90164 D1 -3.11613 -0.00002 -0.00158 0.00089 -0.00069 -3.11682 D2 -0.95675 0.00006 -0.00202 0.00140 -0.00061 -0.95737 D3 1.10759 0.00006 -0.00152 0.00111 -0.00041 1.10718 D4 -1.05634 -0.00023 -0.00196 0.00042 -0.00154 -1.05789 D5 1.10303 -0.00015 -0.00240 0.00093 -0.00147 1.10156 D6 -3.11580 -0.00015 -0.00191 0.00064 -0.00127 -3.11707 D7 1.08144 -0.00007 -0.00188 0.00076 -0.00112 1.08031 D8 -3.04237 0.00001 -0.00231 0.00127 -0.00105 -3.04342 D9 -0.97802 0.00001 -0.00182 0.00098 -0.00084 -0.97887 D10 3.11654 -0.00003 -0.00587 0.00099 -0.00488 3.11166 D11 1.01744 -0.00028 -0.00551 0.00126 -0.00424 1.01320 D12 -1.07165 0.00020 -0.00512 0.00142 -0.00371 -1.07536 D13 1.13079 0.00026 0.00146 0.00109 0.00255 1.13334 D14 -3.06546 0.00080 0.00179 0.00022 0.00201 -3.06345 D15 -0.99714 0.00010 0.00116 0.00028 0.00144 -0.99570 D16 0.92289 -0.00008 0.00029 -0.00147 -0.00118 0.92171 D17 -1.15564 0.00001 -0.00042 -0.00170 -0.00212 -1.15776 D18 2.97739 0.00005 -0.00039 -0.00144 -0.00184 2.97555 D19 -1.25233 -0.00016 0.00077 -0.00230 -0.00153 -1.25386 D20 2.95233 -0.00007 0.00005 -0.00253 -0.00247 2.94985 D21 0.80217 -0.00003 0.00008 -0.00227 -0.00219 0.79998 D22 2.97077 -0.00013 0.00052 -0.00211 -0.00159 2.96918 D23 0.89224 -0.00004 -0.00019 -0.00234 -0.00253 0.88971 D24 -1.25792 -0.00000 -0.00016 -0.00208 -0.00225 -1.26016 D25 -1.31387 0.00014 0.00220 0.00364 0.00584 -1.30803 D26 0.80465 -0.00001 0.00144 0.00440 0.00584 0.81049 D27 2.89036 0.00004 0.00156 0.00426 0.00583 2.89619 D28 -0.84930 0.00019 0.00159 0.00056 0.00215 -0.84716 D29 1.25272 0.00013 0.00133 0.00036 0.00169 1.25441 D30 -2.97461 0.00016 0.00125 0.00076 0.00202 -2.97259 D31 1.28637 0.00005 0.00197 0.00056 0.00254 1.28891 D32 -2.89479 -0.00001 0.00171 0.00036 0.00208 -2.89271 D33 -0.83894 0.00002 0.00164 0.00077 0.00241 -0.83653 D34 -2.90782 0.00006 0.00213 0.00083 0.00297 -2.90485 D35 -0.80579 -0.00000 0.00187 0.00064 0.00251 -0.80328 D36 1.25006 0.00003 0.00180 0.00104 0.00284 1.25290 D37 -1.14635 0.00001 -0.00219 0.00106 -0.00113 -1.14748 D38 3.01506 0.00001 -0.00263 0.00092 -0.00170 3.01335 D39 0.96968 -0.00002 -0.00242 0.00057 -0.00185 0.96782 D40 -1.39491 0.00038 0.00011 0.00146 0.00158 -1.39333 D41 0.84227 -0.00013 -0.00223 0.00114 -0.00110 0.84117 D42 2.80601 0.00007 -0.00192 0.00064 -0.00128 2.80473 D43 2.84682 0.00029 0.00074 0.00134 0.00209 2.84891 D44 -1.19918 -0.00022 -0.00160 0.00101 -0.00059 -1.19977 D45 0.76456 -0.00002 -0.00129 0.00052 -0.00077 0.76378 D46 0.71950 0.00031 0.00042 0.00132 0.00174 0.72124 D47 2.95668 -0.00020 -0.00193 0.00099 -0.00094 2.95574 D48 -1.36276 0.00000 -0.00162 0.00050 -0.00112 -1.36388 D49 -2.94298 0.00001 -0.00276 -0.00339 -0.00615 -2.94912 D50 -0.81261 -0.00011 -0.00250 -0.00338 -0.00589 -0.81850 D51 1.30683 -0.00003 -0.00238 -0.00360 -0.00598 1.30085 D52 -3.08503 -0.00006 -0.01372 0.00080 -0.01293 -3.09796 D53 -1.04104 -0.00017 -0.01611 0.00140 -0.01471 -1.05576 D54 1.00871 0.00002 -0.01559 0.00158 -0.01402 0.99469 D55 0.97076 -0.00009 -0.01251 0.00127 -0.01124 0.95953 D56 3.01475 -0.00020 -0.01490 0.00188 -0.01302 3.00173 D57 -1.21868 -0.00001 -0.01438 0.00205 -0.01233 -1.23101 D58 -0.97984 0.00014 -0.01187 0.00140 -0.01046 -0.99030 D59 1.06415 0.00003 -0.01426 0.00200 -0.01225 1.05190 D60 3.11390 0.00022 -0.01373 0.00218 -0.01155 3.10235 D61 -0.99054 -0.00005 0.00088 -0.00183 -0.00095 -0.99149 D62 1.29192 0.00022 -0.00010 -0.00189 -0.00198 1.28994 D63 -3.01115 -0.00005 0.00003 -0.00157 -0.00153 -3.01269 D64 -1.06290 0.00053 0.07364 0.00051 0.07416 -0.98874 D65 -3.12408 0.00032 0.07486 -0.00043 0.07443 -3.04966 D66 1.11602 0.00035 0.07566 0.00003 0.07569 1.19171 D67 2.49722 -0.00009 -0.01042 -0.00148 -0.01190 2.48532 D68 0.31232 -0.00015 -0.00973 -0.00204 -0.01176 0.30056 D69 -1.57366 0.00001 -0.01180 -0.00225 -0.01406 -1.58772 D70 2.34824 0.00010 0.03102 0.00536 0.03640 2.38464 D71 0.15610 0.00012 0.02937 0.00497 0.03433 0.19043 D72 -2.02954 0.00007 0.02977 0.00506 0.03482 -1.99473 D73 -2.08399 -0.00006 -0.01806 -0.00312 -0.02119 -2.10518 D74 0.13269 -0.00004 -0.01632 -0.00408 -0.02039 0.11229 D75 2.31571 0.00003 -0.01577 -0.00422 -0.01999 2.29572 Item Value Threshold Converged? Maximum Force 0.001828 0.002500 YES RMS Force 0.000254 0.001667 YES Maximum Displacement 0.091868 0.010000 NO RMS Displacement 0.014996 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532502 0.000000 3 C 2.486060 1.551394 0.000000 4 C 2.867084 2.546596 1.540444 0.000000 5 C 2.394904 2.944094 2.569862 1.539459 0.000000 6 C 3.055187 3.857240 3.347562 2.614715 1.538246 7 O 1.415917 2.411328 3.746354 4.178239 3.598140 8 O 2.453714 1.405828 2.448025 3.077241 3.587430 9 O 2.970345 2.470845 1.425189 2.379875 3.051809 10 O 3.535443 2.968241 2.356022 1.436152 2.446902 11 O 1.415134 2.426555 2.874754 2.444086 1.437749 12 O 3.590694 4.759538 4.581051 3.832270 2.426983 13 P 2.662370 3.959249 5.145327 5.320547 4.345058 14 O 3.842063 4.951028 6.259840 6.647436 5.763035 15 O 2.817125 4.333025 5.116305 5.093774 3.865249 16 O 3.423386 4.623888 5.727362 5.543140 4.466940 17 H 1.095874 2.164694 2.724822 3.208441 2.650256 18 H 2.147119 1.097879 2.177038 3.486370 3.913466 19 H 3.429574 2.159745 1.098193 2.145423 3.480964 20 H 3.811500 3.483076 2.157479 1.099349 2.170875 21 H 3.270635 3.831665 3.476884 2.156026 1.097979 22 H 4.047685 4.628145 3.799354 2.860439 2.155141 23 H 2.884568 3.596820 3.091495 2.876284 2.190058 24 H 2.721161 1.926040 2.487097 2.611152 3.160783 25 H 3.379153 2.675883 1.955792 3.228376 3.941637 26 H 4.030243 3.751017 3.209974 1.970695 2.515311 27 H 3.063963 4.422696 4.567650 4.010390 2.545391 28 H 3.667444 5.144423 5.931934 5.983241 4.756961 29 H 4.254826 5.362627 6.567490 6.448595 5.423341 6 7 8 9 10 6 C 0.000000 7 O 4.237973 0.000000 8 O 4.828837 2.833779 0.000000 9 O 3.137362 4.268346 3.692541 0.000000 10 O 3.833096 4.578690 2.798020 3.579895 0.000000 11 O 2.458201 2.276873 2.927200 3.532323 2.963185 12 O 1.413158 4.420438 5.639821 4.417746 4.853066 13 P 4.685419 1.605515 4.354621 5.496890 5.771663 14 O 6.000602 2.601946 5.310980 6.508264 7.098663 15 O 3.687011 2.535905 5.085633 5.140476 5.861085 16 O 5.070250 2.550111 4.640366 6.343268 5.686565 17 H 2.720216 2.051162 3.379498 2.638138 4.205549 18 H 4.591538 2.676127 2.019234 2.665712 3.969283 19 H 4.345793 4.547316 2.588497 2.093364 2.449736 20 H 2.745416 5.179712 4.087838 2.514492 2.090709 21 H 2.123352 4.275371 4.185636 4.074445 2.568233 22 H 1.095832 5.291490 5.550203 3.493683 4.052543 23 H 1.097703 4.097235 4.795097 2.480945 4.245419 24 H 4.573247 3.276567 0.975658 3.862764 1.994129 25 H 4.018936 4.500592 3.886158 0.969781 4.272694 26 H 3.896365 5.005594 3.528920 4.318211 0.970255 27 H 1.937071 3.653770 5.259417 4.515778 4.937471 28 H 4.381124 3.273210 5.946792 5.808008 6.810480 29 H 6.037551 3.190363 5.250337 7.212177 6.501597 11 12 13 14 15 11 O 0.000000 12 O 2.837655 0.000000 13 P 3.014135 4.363108 0.000000 14 O 4.442875 5.638840 1.476421 0.000000 15 O 2.913740 3.087356 1.631127 2.611746 0.000000 16 O 3.142099 4.594880 1.612822 2.598335 2.549830 17 H 2.073293 3.249913 2.931771 3.963480 2.589257 18 H 3.354598 5.473126 4.220837 4.929514 4.680200 19 H 3.810018 5.619890 6.040877 7.094624 6.157080 20 H 3.380701 4.069762 6.259461 7.586105 5.835934 21 H 1.999885 2.608447 4.822906 6.292444 4.355301 22 H 3.382543 2.024350 5.771001 7.093478 4.735329 23 H 2.824262 2.092567 4.656042 5.819547 3.650179 24 H 2.699283 5.387742 4.653868 5.778339 5.253999 25 H 4.215703 5.226286 5.794841 6.632943 5.565198 26 H 3.135659 4.745026 6.002858 7.397623 6.014121 27 H 2.418858 0.974060 3.420885 4.684376 2.138264 28 H 3.876246 3.651628 2.149893 2.593437 0.972481 29 H 4.079954 5.517642 2.136373 2.577694 3.261827 16 17 18 19 20 16 O 0.000000 17 H 3.990383 0.000000 18 H 5.153210 2.450187 0.000000 19 H 6.560521 3.756356 2.565519 0.000000 20 H 6.511664 3.933186 4.294507 2.536498 0.000000 21 H 4.582674 3.643682 4.867481 4.241675 2.608608 22 H 6.066455 3.725029 5.375632 4.653978 2.565543 23 H 5.372622 2.216293 4.102837 4.116354 2.994889 24 H 4.665585 3.691031 2.809623 2.617268 3.624853 25 H 6.792746 3.001618 2.467054 2.312444 3.396317 26 H 5.689004 4.705703 4.805149 3.398884 2.433257 27 H 3.708151 2.782198 5.085533 5.639933 4.477723 28 H 3.144483 3.281755 5.358425 6.977347 6.672361 29 H 0.971876 4.826020 5.799881 7.350623 7.440955 21 22 23 24 25 21 H 0.000000 22 H 2.431862 0.000000 23 H 3.055784 1.762700 0.000000 24 H 3.556969 5.191895 4.745569 0.000000 25 H 4.985139 4.414481 3.240852 4.254701 0.000000 26 H 2.206313 4.011485 4.531240 2.627915 5.095133 27 H 2.831457 2.824851 2.381508 5.104040 5.236652 28 H 5.249089 5.382349 4.238961 6.179410 6.156881 29 H 5.510064 7.035039 6.313648 5.330499 7.602438 26 27 28 29 26 H 0.000000 27 H 4.895213 0.000000 28 H 6.971734 2.766069 0.000000 29 H 6.501059 4.615792 3.661826 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006016 -0.468566 -0.438789 2 6 0 1.076452 -1.542779 -0.590076 3 6 0 2.440404 -0.814125 -0.714670 4 6 0 2.643210 0.175340 0.448428 5 6 0 1.426152 1.088060 0.684320 6 6 0 1.285084 2.294592 -0.259386 7 8 0 -1.271701 -1.085119 -0.288044 8 8 0 1.080864 -2.475757 0.461536 9 8 0 2.536726 -0.056198 -1.917763 10 8 0 2.879995 -0.656931 1.594635 11 8 0 0.218172 0.309284 0.721941 12 8 0 0.164727 3.077391 0.099839 13 15 0 -2.634146 -0.265656 -0.064655 14 8 0 -3.819348 -0.822199 -0.746839 15 8 0 -2.239170 1.246206 -0.532463 16 8 0 -2.782857 -0.141418 1.536484 17 1 0 -0.025923 0.166107 -1.331948 18 1 0 0.878616 -2.103808 -1.512813 19 1 0 3.235177 -1.569309 -0.650942 20 1 0 3.528454 0.790304 0.232256 21 1 0 1.492110 1.501455 1.699362 22 1 0 2.168803 2.932691 -0.146607 23 1 0 1.251651 1.976979 -1.309603 24 1 0 1.474893 -2.024589 1.231664 25 1 0 2.528936 -0.676027 -2.663570 26 1 0 2.841704 -0.101738 2.389424 27 1 0 -0.611655 2.489416 0.082187 28 1 0 -2.964247 1.604458 -1.072498 29 1 0 -3.617307 -0.558295 1.809338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7413610 0.3530241 0.2997567 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1512.1441020327 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85263441 A.U. after 11 cycles Convg = 0.6459D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000240699 RMS 0.000067220 Step number 35 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.55D-01 DXMaxT set to 8.63D-01 Eigenvalues --- 0.00145 0.00434 0.00477 0.00566 0.00768 Eigenvalues --- 0.01030 0.01120 0.01296 0.01517 0.02341 Eigenvalues --- 0.03045 0.03299 0.03943 0.04474 0.04881 Eigenvalues --- 0.05097 0.05111 0.05379 0.05429 0.05734 Eigenvalues --- 0.06023 0.06169 0.06504 0.06698 0.06791 Eigenvalues --- 0.07220 0.07473 0.07812 0.09859 0.11269 Eigenvalues --- 0.11896 0.12092 0.13742 0.14554 0.14672 Eigenvalues --- 0.14998 0.15234 0.15998 0.16206 0.16310 Eigenvalues --- 0.16732 0.16773 0.17399 0.17895 0.18806 Eigenvalues --- 0.20207 0.21018 0.21542 0.22380 0.23736 Eigenvalues --- 0.25277 0.26085 0.26504 0.27668 0.29399 Eigenvalues --- 0.30185 0.34129 0.34378 0.34445 0.34481 Eigenvalues --- 0.34621 0.34985 0.35195 0.36686 0.38419 Eigenvalues --- 0.40458 0.41285 0.42437 0.43468 0.45630 Eigenvalues --- 0.51190 0.51539 0.51569 0.51825 0.54809 Eigenvalues --- 0.58088 0.72882 0.76995 0.79344 0.96323 Eigenvalues --- 1.019321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.89821 0.24985 -0.13494 -0.12672 0.13621 DIIS coeff's: 0.09819 -0.08472 -0.07153 0.02801 0.02293 DIIS coeff's: -0.04784 0.05188 -0.01954 Cosine: 0.953 > 0.500 Length: 1.162 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00640536 RMS(Int)= 0.00003515 Iteration 2 RMS(Cart)= 0.00004319 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89601 0.00005 -0.00010 0.00007 -0.00002 2.89598 R2 2.67570 0.00009 0.00063 -0.00008 0.00054 2.67624 R3 2.67422 0.00003 -0.00046 0.00010 -0.00036 2.67386 R4 2.07090 0.00002 -0.00006 0.00008 0.00002 2.07092 R5 2.93171 0.00001 0.00041 -0.00034 0.00007 2.93178 R6 2.65663 -0.00009 -0.00007 -0.00008 -0.00015 2.65648 R7 2.07469 -0.00005 -0.00001 -0.00011 -0.00012 2.07457 R8 2.91102 0.00005 -0.00010 0.00009 -0.00000 2.91101 R9 2.69322 0.00000 0.00005 0.00005 0.00010 2.69331 R10 2.07528 -0.00001 -0.00001 -0.00003 -0.00004 2.07524 R11 2.90916 0.00000 0.00019 0.00003 0.00023 2.90938 R12 2.71393 -0.00005 -0.00024 -0.00000 -0.00024 2.71369 R13 2.07747 -0.00000 0.00005 -0.00003 0.00002 2.07749 R14 2.90686 -0.00021 -0.00028 -0.00018 -0.00046 2.90641 R15 2.71695 0.00006 -0.00015 0.00019 0.00004 2.71699 R16 2.07488 0.00000 -0.00004 0.00000 -0.00003 2.07485 R17 2.67048 0.00009 0.00027 0.00017 0.00044 2.67093 R18 2.07082 0.00007 0.00017 -0.00004 0.00013 2.07095 R19 2.07436 0.00000 -0.00021 0.00002 -0.00019 2.07417 R20 3.03398 0.00016 0.00089 -0.00020 0.00069 3.03468 R21 1.84373 -0.00002 -0.00016 0.00009 -0.00006 1.84366 R22 1.83262 -0.00001 -0.00000 -0.00001 -0.00001 1.83261 R23 1.83352 0.00001 0.00001 -0.00003 -0.00002 1.83350 R24 1.84071 0.00010 -0.00030 0.00007 -0.00023 1.84048 R25 2.79003 -0.00008 -0.00007 -0.00004 -0.00011 2.78993 R26 3.08238 0.00008 -0.00018 -0.00012 -0.00030 3.08209 R27 3.04779 -0.00024 -0.00046 -0.00041 -0.00087 3.04692 R28 1.83772 -0.00022 0.00002 -0.00031 -0.00028 1.83744 R29 1.83658 -0.00018 0.00009 -0.00027 -0.00019 1.83639 A1 1.91419 0.00001 -0.00003 -0.00008 -0.00011 1.91408 A2 1.93303 0.00001 0.00020 -0.00004 0.00015 1.93318 A3 1.91594 0.00002 -0.00020 0.00018 -0.00002 1.91591 A4 1.86883 -0.00004 0.00040 -0.00062 -0.00021 1.86861 A5 1.89940 -0.00001 -0.00057 0.00030 -0.00028 1.89912 A6 1.93162 0.00001 0.00020 0.00025 0.00045 1.93207 A7 1.87518 -0.00000 -0.00025 0.00029 0.00005 1.87523 A8 1.97530 0.00005 0.00026 0.00014 0.00040 1.97570 A9 1.89008 -0.00001 0.00022 -0.00015 0.00008 1.89015 A10 1.94875 -0.00002 0.00000 -0.00024 -0.00023 1.94851 A11 1.90809 0.00004 -0.00010 0.00039 0.00029 1.90839 A12 1.86517 -0.00006 -0.00013 -0.00043 -0.00057 1.86460 A13 1.93563 0.00003 -0.00001 0.00004 0.00003 1.93566 A14 1.95734 0.00000 -0.00001 -0.00009 -0.00009 1.95725 A15 1.88455 -0.00001 0.00006 0.00002 0.00008 1.88463 A16 1.86177 -0.00004 -0.00014 -0.00016 -0.00031 1.86147 A17 1.87822 0.00001 0.00003 0.00017 0.00020 1.87843 A18 1.94526 0.00001 0.00007 0.00003 0.00010 1.94536 A19 1.97408 -0.00002 -0.00022 0.00023 0.00001 1.97408 A20 1.82562 0.00008 -0.00002 0.00025 0.00023 1.82585 A21 1.89321 -0.00001 -0.00000 -0.00003 -0.00003 1.89318 A22 1.93011 -0.00006 -0.00004 -0.00016 -0.00020 1.92991 A23 1.91249 0.00002 0.00012 -0.00013 -0.00001 1.91248 A24 1.92660 -0.00002 0.00017 -0.00016 0.00001 1.92662 A25 2.03033 -0.00000 -0.00059 0.00062 0.00003 2.03036 A26 1.92527 0.00002 0.00008 -0.00014 -0.00006 1.92521 A27 1.89377 -0.00000 0.00009 -0.00013 -0.00004 1.89373 A28 1.94320 -0.00002 0.00060 -0.00032 0.00028 1.94349 A29 1.85183 0.00002 -0.00028 0.00014 -0.00014 1.85169 A30 1.80310 -0.00001 0.00016 -0.00026 -0.00010 1.80300 A31 1.92969 -0.00022 -0.00086 -0.00019 -0.00105 1.92864 A32 1.89614 -0.00010 -0.00017 0.00004 -0.00012 1.89602 A33 1.94207 0.00010 -0.00022 0.00044 0.00022 1.94229 A34 1.86568 0.00018 0.00127 -0.00047 0.00080 1.86648 A35 1.95987 0.00003 -0.00008 0.00025 0.00017 1.96005 A36 1.86660 0.00001 0.00016 -0.00012 0.00004 1.86664 A37 2.15451 -0.00008 -0.00111 0.00023 -0.00087 2.15363 A38 1.85963 -0.00017 0.00011 -0.00076 -0.00065 1.85898 A39 1.88468 0.00000 -0.00020 0.00014 -0.00007 1.88462 A40 1.89195 -0.00001 0.00012 -0.00023 -0.00010 1.89185 A41 1.99257 -0.00003 -0.00002 -0.00007 -0.00010 1.99246 A42 1.86809 0.00001 0.00071 -0.00023 0.00047 1.86856 A43 2.00924 -0.00009 -0.00134 -0.00010 -0.00144 2.00780 A44 1.80050 -0.00002 0.00004 0.00009 0.00012 1.80063 A45 1.82936 -0.00006 0.00118 -0.00051 0.00066 1.83002 A46 1.99463 0.00012 0.00146 -0.00020 0.00125 1.99589 A47 1.99734 0.00012 0.00042 0.00059 0.00101 1.99835 A48 1.80868 -0.00010 -0.00183 0.00008 -0.00174 1.80694 A49 1.89671 0.00010 0.00046 0.00025 0.00071 1.89742 A50 1.90164 0.00009 0.00016 0.00050 0.00066 1.90230 D1 -3.11682 0.00004 -0.00071 0.00101 0.00031 -3.11651 D2 -0.95737 0.00004 -0.00071 0.00102 0.00031 -0.95706 D3 1.10718 -0.00000 -0.00058 0.00047 -0.00010 1.10708 D4 -1.05789 0.00000 -0.00011 0.00018 0.00007 -1.05782 D5 1.10156 0.00001 -0.00011 0.00018 0.00007 1.10163 D6 -3.11707 -0.00004 0.00002 -0.00037 -0.00034 -3.11741 D7 1.08031 0.00003 0.00014 0.00059 0.00073 1.08104 D8 -3.04342 0.00004 0.00014 0.00059 0.00073 -3.04269 D9 -0.97887 -0.00001 0.00027 0.00005 0.00032 -0.97855 D10 3.11166 0.00004 0.00486 0.00171 0.00657 3.11823 D11 1.01320 0.00005 0.00440 0.00217 0.00658 1.01978 D12 -1.07536 0.00007 0.00425 0.00206 0.00631 -1.06905 D13 1.13334 0.00001 0.00009 0.00009 0.00018 1.13353 D14 -3.06345 0.00000 0.00042 -0.00041 0.00001 -3.06344 D15 -0.99570 -0.00003 0.00008 -0.00028 -0.00020 -0.99590 D16 0.92171 -0.00002 0.00018 -0.00052 -0.00035 0.92136 D17 -1.15776 0.00001 0.00037 -0.00028 0.00008 -1.15768 D18 2.97555 0.00000 0.00024 -0.00028 -0.00004 2.97552 D19 -1.25386 -0.00007 0.00002 -0.00075 -0.00073 -1.25459 D20 2.94985 -0.00003 0.00021 -0.00051 -0.00030 2.94955 D21 0.79998 -0.00005 0.00009 -0.00051 -0.00042 0.79956 D22 2.96918 -0.00001 0.00025 -0.00032 -0.00008 2.96910 D23 0.88971 0.00003 0.00044 -0.00009 0.00035 0.89006 D24 -1.26016 0.00002 0.00032 -0.00008 0.00024 -1.25993 D25 -1.30803 0.00001 0.00159 0.00274 0.00433 -1.30370 D26 0.81049 0.00003 0.00146 0.00305 0.00451 0.81500 D27 2.89619 0.00003 0.00125 0.00312 0.00437 2.90056 D28 -0.84716 0.00002 -0.00022 0.00045 0.00023 -0.84693 D29 1.25441 -0.00001 -0.00041 0.00055 0.00014 1.25455 D30 -2.97259 0.00001 -0.00022 0.00048 0.00026 -2.97233 D31 1.28891 0.00001 -0.00033 0.00027 -0.00006 1.28884 D32 -2.89271 -0.00002 -0.00051 0.00036 -0.00015 -2.89286 D33 -0.83653 0.00000 -0.00033 0.00029 -0.00003 -0.83656 D34 -2.90485 0.00000 -0.00030 0.00030 -0.00001 -2.90486 D35 -0.80328 -0.00003 -0.00049 0.00039 -0.00010 -0.80338 D36 1.25290 -0.00001 -0.00030 0.00033 0.00003 1.25292 D37 -1.14748 0.00001 -0.00008 0.00035 0.00027 -1.14720 D38 3.01335 0.00000 0.00003 0.00046 0.00050 3.01385 D39 0.96782 0.00001 0.00004 0.00034 0.00038 0.96820 D40 -1.39333 0.00002 -0.00027 -0.00005 -0.00033 -1.39365 D41 0.84117 0.00001 0.00014 -0.00010 0.00004 0.84122 D42 2.80473 -0.00000 0.00042 -0.00055 -0.00013 2.80460 D43 2.84891 -0.00003 -0.00008 -0.00041 -0.00049 2.84842 D44 -1.19977 -0.00005 0.00034 -0.00046 -0.00012 -1.19989 D45 0.76378 -0.00005 0.00062 -0.00091 -0.00029 0.76349 D46 0.72124 0.00001 -0.00035 -0.00002 -0.00037 0.72088 D47 2.95574 -0.00000 0.00007 -0.00007 0.00000 2.95575 D48 -1.36388 -0.00001 0.00035 -0.00052 -0.00017 -1.36405 D49 -2.94912 -0.00003 -0.00313 -0.00247 -0.00560 -2.95473 D50 -0.81850 -0.00004 -0.00343 -0.00213 -0.00556 -0.82406 D51 1.30085 -0.00007 -0.00319 -0.00250 -0.00570 1.29515 D52 -3.09796 -0.00004 0.00321 -0.00026 0.00295 -3.09501 D53 -1.05576 -0.00000 0.00416 -0.00091 0.00324 -1.05252 D54 0.99469 0.00000 0.00412 -0.00077 0.00335 0.99804 D55 0.95953 -0.00005 0.00305 -0.00031 0.00275 0.96227 D56 3.00173 -0.00001 0.00400 -0.00096 0.00304 3.00477 D57 -1.23101 -0.00000 0.00396 -0.00082 0.00314 -1.22787 D58 -0.99030 -0.00003 0.00274 0.00007 0.00281 -0.98749 D59 1.05190 0.00001 0.00368 -0.00058 0.00310 1.05500 D60 3.10235 0.00001 0.00365 -0.00044 0.00321 3.10555 D61 -0.99149 -0.00003 -0.00002 -0.00017 -0.00019 -0.99168 D62 1.28994 -0.00003 -0.00026 0.00029 0.00003 1.28997 D63 -3.01269 -0.00003 -0.00024 0.00017 -0.00007 -3.01275 D64 -0.98874 -0.00021 -0.02054 -0.00075 -0.02129 -1.01003 D65 -3.04966 -0.00007 -0.02062 -0.00042 -0.02104 -3.07069 D66 1.19171 -0.00021 -0.02155 -0.00012 -0.02167 1.17004 D67 2.48532 0.00004 0.00497 -0.00098 0.00399 2.48932 D68 0.30056 -0.00004 0.00394 -0.00073 0.00321 0.30376 D69 -1.58772 0.00009 0.00551 -0.00068 0.00484 -1.58288 D70 2.38464 0.00001 -0.01170 0.00146 -0.01025 2.37439 D71 0.19043 0.00006 -0.01094 0.00164 -0.00930 0.18114 D72 -1.99473 -0.00009 -0.01105 0.00097 -0.01007 -2.00480 D73 -2.10518 0.00001 0.00696 -0.00023 0.00672 -2.09846 D74 0.11229 -0.00007 0.00641 -0.00035 0.00605 0.11835 D75 2.29572 0.00008 0.00716 -0.00018 0.00698 2.30270 Item Value Threshold Converged? Maximum Force 0.000241 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.040371 0.010000 NO RMS Displacement 0.006411 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532488 0.000000 3 C 2.486122 1.551433 0.000000 4 C 2.866997 2.546651 1.540442 0.000000 5 C 2.394682 2.944098 2.569967 1.539579 0.000000 6 C 3.055144 3.857272 3.347723 2.614638 1.538005 7 O 1.416203 2.411455 3.746616 4.178352 3.598116 8 O 2.453960 1.405748 2.447798 3.077453 3.587859 9 O 2.970312 2.470844 1.425240 2.379644 3.051573 10 O 3.535363 2.968552 2.356130 1.436023 2.446728 11 O 1.414944 2.426514 2.874833 2.444151 1.437769 12 O 3.592485 4.760947 4.582044 3.831760 2.426090 13 P 2.662325 3.959525 5.145492 5.322148 4.346732 14 O 3.842178 4.949175 6.259015 6.648337 5.765405 15 O 2.817280 4.332017 5.115787 5.098420 3.872700 16 O 3.421108 4.626598 5.727602 5.542287 4.462007 17 H 1.095883 2.164673 2.725229 3.208802 2.650481 18 H 2.147117 1.097815 2.177242 3.486490 3.913470 19 H 3.429634 2.159823 1.098172 2.145560 3.481165 20 H 3.811384 3.483102 2.157461 1.099358 2.170978 21 H 3.270354 3.831631 3.476920 2.156089 1.097962 22 H 4.046879 4.626666 3.797339 2.858840 2.154888 23 H 2.883194 3.596764 3.092989 2.877708 2.189927 24 H 2.718942 1.925502 2.487995 2.611811 3.159799 25 H 3.378855 2.675684 1.955786 3.228199 3.941295 26 H 4.033412 3.753684 3.210452 1.970505 2.517098 27 H 3.069060 4.428065 4.572088 4.017497 2.554084 28 H 3.664171 5.138064 5.926353 5.985482 4.764205 29 H 4.251012 5.362326 6.565287 6.444820 5.416611 6 7 8 9 10 6 C 0.000000 7 O 4.238195 0.000000 8 O 4.829122 2.834023 0.000000 9 O 3.137271 4.268661 3.692333 0.000000 10 O 3.832665 4.578724 2.798661 3.579813 0.000000 11 O 2.458253 2.276772 2.927634 3.532224 2.963030 12 O 1.413393 4.422633 5.640941 4.419220 4.851561 13 P 4.685076 1.605882 4.357564 5.494988 5.774940 14 O 6.003811 2.601025 5.309186 6.507428 7.099343 15 O 3.690534 2.536191 5.089006 5.135328 5.868706 16 O 5.059698 2.550687 4.649555 6.339330 5.690364 17 H 2.720736 2.051219 3.379608 2.638435 4.205809 18 H 4.591694 2.676168 2.018704 2.666066 3.969635 19 H 4.345961 4.547525 2.588140 2.093458 2.450168 20 H 2.745281 5.179832 4.087984 2.514157 2.090614 21 H 2.123021 4.275191 4.186117 4.074182 2.567893 22 H 1.095899 5.291365 5.549291 3.490838 4.051120 23 H 1.097603 4.095612 4.795193 2.482700 4.246301 24 H 4.572148 3.273614 0.975624 3.863307 1.995920 25 H 4.018688 4.500624 3.885727 0.969774 4.272798 26 H 3.896780 5.009634 3.532692 4.317870 0.970246 27 H 1.937511 3.659279 5.268345 4.515247 4.947367 28 H 4.385346 3.270592 5.945706 5.796773 6.816300 29 H 6.027726 3.188570 5.254302 7.207622 6.500550 11 12 13 14 15 11 O 0.000000 12 O 2.838134 0.000000 13 P 3.016778 4.365068 0.000000 14 O 4.445120 5.646257 1.476365 0.000000 15 O 2.922909 3.096989 1.630969 2.612618 0.000000 16 O 3.138941 4.581278 1.612361 2.598734 2.547595 17 H 2.073453 3.253046 2.928595 3.963296 2.582688 18 H 3.354486 5.475197 4.219329 4.925933 4.674733 19 H 3.810121 5.620621 6.041409 7.093063 6.156700 20 H 3.380770 4.068863 6.260494 7.587187 5.839622 21 H 1.999813 2.605877 4.825909 6.295666 4.366926 22 H 3.382727 2.025183 5.771262 7.097029 4.739849 23 H 2.823033 2.092813 4.651279 5.818943 3.644383 24 H 2.696854 5.385999 4.654375 5.774432 5.257424 25 H 4.215385 5.227945 5.791811 6.630625 5.556987 26 H 3.139307 4.744478 6.011293 7.403629 6.028180 27 H 2.429754 0.973939 3.424618 4.690761 2.145452 28 H 3.884686 3.666380 2.150145 2.594614 0.972331 29 H 4.074335 5.506150 2.136347 2.579389 3.262414 16 17 18 19 20 16 O 0.000000 17 H 3.983119 0.000000 18 H 5.155550 2.450083 0.000000 19 H 6.563190 3.756678 2.565713 0.000000 20 H 6.509173 3.933531 4.294639 2.536644 0.000000 21 H 4.578392 3.643844 4.867423 4.241839 2.608735 22 H 6.057242 3.724538 5.374029 4.651854 2.563395 23 H 5.359283 2.215029 4.102873 4.118149 2.997095 24 H 4.670847 3.689398 2.809243 2.619490 3.625991 25 H 6.789335 3.001402 2.467215 2.312632 3.396117 26 H 5.697305 4.708507 4.807533 3.398725 2.430941 27 H 3.701827 2.782090 5.088484 5.644969 4.482805 28 H 3.146871 3.271129 5.345710 6.971305 6.673745 29 H 0.971777 4.819502 5.800123 7.350172 7.436139 21 22 23 24 25 21 H 0.000000 22 H 2.432652 0.000000 23 H 3.055569 1.762701 0.000000 24 H 3.555880 5.190423 4.744807 0.000000 25 H 4.984807 4.411532 3.242018 4.255382 0.000000 26 H 2.208075 4.010259 4.532686 2.632269 5.095050 27 H 2.842985 2.826200 2.374123 5.112145 5.234831 28 H 5.262598 5.387848 4.231307 6.179793 6.140893 29 H 5.503102 7.026205 6.301679 5.329797 7.598597 26 27 28 29 26 H 0.000000 27 H 4.909149 0.000000 28 H 6.985518 2.774817 0.000000 29 H 6.504337 4.611608 3.668680 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006579 -0.470011 -0.434863 2 6 0 1.075974 -1.543987 -0.587098 3 6 0 2.439426 -0.815005 -0.715655 4 6 0 2.644254 0.176448 0.445391 5 6 0 1.427138 1.088976 0.682509 6 6 0 1.283576 2.293982 -0.262376 7 8 0 -1.271823 -1.087130 -0.280098 8 8 0 1.083492 -2.475785 0.465434 9 8 0 2.532687 -0.058572 -1.919989 10 8 0 2.883890 -0.653498 1.592529 11 8 0 0.219695 0.309533 0.724093 12 8 0 0.165336 3.078029 0.101616 13 15 0 -2.634982 -0.266340 -0.063399 14 8 0 -3.819523 -0.832939 -0.738295 15 8 0 -2.242043 1.240888 -0.547056 16 8 0 -2.781423 -0.123150 1.535901 17 1 0 -0.029178 0.163002 -1.329148 18 1 0 0.876175 -2.106607 -1.508367 19 1 0 3.234648 -1.569744 -0.652640 20 1 0 3.528684 0.791544 0.226235 21 1 0 1.495079 1.503910 1.696774 22 1 0 2.168853 2.930897 -0.154585 23 1 0 1.244750 1.974951 -1.311873 24 1 0 1.475497 -2.021790 1.234891 25 1 0 2.523163 -0.679397 -2.664936 26 1 0 2.852053 -0.095881 2.385893 27 1 0 -0.614627 2.495638 0.069452 28 1 0 -2.963548 1.589926 -1.097538 29 1 0 -3.611865 -0.542787 1.816297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7412064 0.3529331 0.2996767 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1511.9992240907 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.85264058 A.U. after 10 cycles Convg = 0.4291D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000496002 RMS 0.000064792 Step number 36 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.93D-01 RLast= 4.72D-02 DXMaxT set to 8.63D-01 Eigenvalues --- 0.00144 0.00422 0.00469 0.00533 0.00803 Eigenvalues --- 0.00998 0.01113 0.01290 0.01522 0.02307 Eigenvalues --- 0.03141 0.03294 0.03962 0.04462 0.04899 Eigenvalues --- 0.05081 0.05111 0.05376 0.05426 0.05728 Eigenvalues --- 0.06023 0.06183 0.06494 0.06694 0.06793 Eigenvalues --- 0.07222 0.07473 0.07794 0.09898 0.11234 Eigenvalues --- 0.11922 0.12073 0.13571 0.14191 0.14664 Eigenvalues --- 0.14965 0.15198 0.15986 0.16152 0.16309 Eigenvalues --- 0.16622 0.16770 0.17396 0.17755 0.18912 Eigenvalues --- 0.20184 0.20996 0.21534 0.22377 0.23847 Eigenvalues --- 0.25165 0.26085 0.26495 0.27673 0.29343 Eigenvalues --- 0.30237 0.34138 0.34378 0.34445 0.34488 Eigenvalues --- 0.34634 0.35007 0.35187 0.36792 0.37923 Eigenvalues --- 0.40096 0.41273 0.42571 0.43251 0.44710 Eigenvalues --- 0.51093 0.51530 0.51567 0.51847 0.54478 Eigenvalues --- 0.59991 0.73350 0.76861 0.78099 0.95010 Eigenvalues --- 1.017951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.368 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00070 0.18074 -0.11638 -0.08817 -0.03962 DIIS coeff's: 0.13998 -0.05008 0.11564 -0.22624 0.08258 DIIS coeff's: 0.01270 -0.03042 0.01856 Cosine: 0.649 > 0.500 Length: 1.245 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00250651 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89598 0.00003 -0.00001 0.00001 0.00000 2.89599 R2 2.67624 -0.00013 0.00023 -0.00005 0.00018 2.67642 R3 2.67386 -0.00002 -0.00027 0.00020 -0.00007 2.67378 R4 2.07092 0.00000 -0.00003 -0.00001 -0.00005 2.07087 R5 2.93178 -0.00001 0.00010 -0.00014 -0.00004 2.93174 R6 2.65648 0.00005 0.00002 0.00007 0.00009 2.65657 R7 2.07457 -0.00001 -0.00004 0.00002 -0.00001 2.07456 R8 2.91101 0.00004 0.00003 -0.00002 0.00001 2.91102 R9 2.69331 0.00002 0.00004 0.00000 0.00004 2.69336 R10 2.07524 -0.00000 0.00002 -0.00002 -0.00000 2.07524 R11 2.90938 -0.00001 0.00009 -0.00006 0.00003 2.90941 R12 2.71369 -0.00001 -0.00008 -0.00008 -0.00016 2.71353 R13 2.07749 0.00000 0.00004 -0.00001 0.00003 2.07751 R14 2.90641 -0.00006 -0.00014 -0.00008 -0.00021 2.90619 R15 2.71699 -0.00001 -0.00004 0.00018 0.00014 2.71713 R16 2.07485 -0.00001 -0.00006 0.00002 -0.00004 2.07481 R17 2.67093 -0.00004 0.00004 0.00010 0.00013 2.67106 R18 2.07095 -0.00000 0.00009 -0.00001 0.00008 2.07103 R19 2.07417 0.00003 -0.00010 0.00010 0.00000 2.07417 R20 3.03468 0.00002 -0.00023 0.00014 -0.00009 3.03459 R21 1.84366 0.00002 -0.00001 0.00002 0.00001 1.84367 R22 1.83261 -0.00000 0.00001 -0.00000 0.00000 1.83261 R23 1.83350 0.00001 0.00000 -0.00001 -0.00000 1.83350 R24 1.84048 0.00013 -0.00017 0.00022 0.00004 1.84052 R25 2.78993 -0.00006 0.00001 -0.00005 -0.00004 2.78988 R26 3.08209 0.00022 0.00047 0.00001 0.00047 3.08256 R27 3.04692 -0.00001 0.00024 -0.00011 0.00013 3.04705 R28 1.83744 -0.00011 -0.00002 -0.00016 -0.00018 1.83726 R29 1.83639 -0.00010 -0.00002 -0.00013 -0.00015 1.83624 A1 1.91408 0.00017 0.00015 0.00006 0.00021 1.91429 A2 1.93318 0.00005 0.00023 -0.00007 0.00016 1.93334 A3 1.91591 0.00001 0.00019 -0.00018 0.00001 1.91593 A4 1.86861 -0.00013 -0.00037 0.00009 -0.00029 1.86833 A5 1.89912 -0.00007 -0.00025 0.00021 -0.00004 1.89908 A6 1.93207 -0.00003 0.00005 -0.00010 -0.00006 1.93201 A7 1.87523 -0.00005 -0.00013 0.00008 -0.00005 1.87518 A8 1.97570 0.00003 0.00026 -0.00010 0.00016 1.97586 A9 1.89015 0.00001 -0.00010 0.00003 -0.00007 1.89009 A10 1.94851 0.00003 0.00013 -0.00005 0.00008 1.94860 A11 1.90839 0.00002 -0.00007 0.00017 0.00010 1.90849 A12 1.86460 -0.00004 -0.00011 -0.00012 -0.00023 1.86437 A13 1.93566 0.00005 0.00004 0.00005 0.00009 1.93575 A14 1.95725 -0.00001 -0.00005 0.00003 -0.00002 1.95723 A15 1.88463 0.00000 -0.00002 0.00014 0.00012 1.88475 A16 1.86147 -0.00005 -0.00009 -0.00014 -0.00023 1.86124 A17 1.87843 0.00001 0.00001 0.00002 0.00003 1.87846 A18 1.94536 0.00001 0.00011 -0.00010 0.00001 1.94537 A19 1.97408 -0.00004 -0.00001 -0.00000 -0.00002 1.97406 A20 1.82585 0.00008 0.00003 0.00010 0.00013 1.82599 A21 1.89318 -0.00002 -0.00003 -0.00004 -0.00007 1.89311 A22 1.92991 -0.00004 -0.00010 -0.00009 -0.00018 1.92973 A23 1.91248 0.00003 0.00001 -0.00000 0.00000 1.91248 A24 1.92662 -0.00001 0.00010 0.00004 0.00014 1.92676 A25 2.03036 0.00007 0.00003 0.00014 0.00017 2.03053 A26 1.92521 0.00005 -0.00009 -0.00013 -0.00022 1.92499 A27 1.89373 -0.00003 0.00007 -0.00022 -0.00015 1.89358 A28 1.94349 -0.00014 0.00011 -0.00013 -0.00002 1.94346 A29 1.85169 0.00003 -0.00010 0.00016 0.00006 1.85175 A30 1.80300 0.00002 -0.00002 0.00019 0.00017 1.80317 A31 1.92864 -0.00004 -0.00044 -0.00001 -0.00044 1.92820 A32 1.89602 0.00002 0.00013 -0.00009 0.00004 1.89605 A33 1.94229 0.00002 -0.00007 0.00013 0.00007 1.94235 A34 1.86648 0.00001 0.00027 -0.00005 0.00023 1.86670 A35 1.96005 -0.00000 -0.00007 0.00012 0.00005 1.96010 A36 1.86664 0.00001 0.00022 -0.00013 0.00009 1.86674 A37 2.15363 -0.00050 -0.00059 -0.00016 -0.00076 2.15288 A38 1.85898 0.00002 0.00004 0.00014 0.00018 1.85917 A39 1.88462 0.00000 0.00000 -0.00003 -0.00003 1.88459 A40 1.89185 -0.00000 0.00012 -0.00012 -0.00001 1.89184 A41 1.99246 -0.00006 -0.00015 0.00005 -0.00010 1.99237 A42 1.86856 -0.00010 -0.00037 0.00030 -0.00007 1.86849 A43 2.00780 0.00002 0.00068 -0.00005 0.00063 2.00842 A44 1.80063 -0.00006 -0.00046 -0.00001 -0.00046 1.80016 A45 1.83002 -0.00003 -0.00056 -0.00006 -0.00061 1.82941 A46 1.99589 0.00006 -0.00005 -0.00021 -0.00026 1.99563 A47 1.99835 0.00005 -0.00043 0.00028 -0.00014 1.99820 A48 1.80694 -0.00007 0.00076 0.00005 0.00082 1.80776 A49 1.89742 0.00003 0.00013 -0.00014 -0.00001 1.89741 A50 1.90230 0.00009 -0.00029 0.00058 0.00030 1.90260 D1 -3.11651 0.00001 0.00027 0.00007 0.00034 -3.11617 D2 -0.95706 0.00003 0.00052 0.00000 0.00052 -0.95654 D3 1.10708 0.00001 0.00048 -0.00019 0.00028 1.10736 D4 -1.05782 -0.00002 0.00004 0.00017 0.00021 -1.05760 D5 1.10163 -0.00000 0.00029 0.00011 0.00039 1.10203 D6 -3.11741 -0.00002 0.00025 -0.00009 0.00016 -3.11725 D7 1.08104 -0.00002 0.00038 -0.00012 0.00025 1.08129 D8 -3.04269 -0.00000 0.00063 -0.00019 0.00043 -3.04226 D9 -0.97855 -0.00002 0.00059 -0.00039 0.00020 -0.97836 D10 3.11823 -0.00008 0.00368 -0.00048 0.00320 3.12143 D11 1.01978 -0.00015 0.00354 -0.00048 0.00306 1.02283 D12 -1.06905 0.00000 0.00384 -0.00053 0.00332 -1.06574 D13 1.13353 0.00003 0.00023 -0.00009 0.00014 1.13366 D14 -3.06344 0.00019 0.00031 -0.00000 0.00031 -3.06313 D15 -0.99590 0.00001 -0.00020 0.00025 0.00005 -0.99585 D16 0.92136 -0.00003 -0.00025 0.00001 -0.00024 0.92112 D17 -1.15768 0.00001 -0.00013 0.00013 0.00000 -1.15768 D18 2.97552 0.00000 -0.00023 0.00014 -0.00009 2.97543 D19 -1.25459 -0.00005 -0.00058 0.00011 -0.00047 -1.25506 D20 2.94955 -0.00001 -0.00046 0.00023 -0.00022 2.94933 D21 0.79956 -0.00002 -0.00056 0.00025 -0.00031 0.79925 D22 2.96910 -0.00003 -0.00048 0.00018 -0.00030 2.96881 D23 0.89006 0.00000 -0.00036 0.00030 -0.00005 0.89001 D24 -1.25993 -0.00000 -0.00046 0.00032 -0.00014 -1.26007 D25 -1.30370 0.00002 0.00066 0.00005 0.00071 -1.30299 D26 0.81500 -0.00001 0.00077 0.00005 0.00082 0.81582 D27 2.90056 0.00000 0.00069 0.00016 0.00085 2.90141 D28 -0.84693 0.00003 -0.00000 -0.00015 -0.00016 -0.84709 D29 1.25455 0.00001 -0.00011 -0.00019 -0.00030 1.25425 D30 -2.97233 0.00003 0.00002 -0.00012 -0.00010 -2.97243 D31 1.28884 0.00001 -0.00010 -0.00018 -0.00028 1.28857 D32 -2.89286 -0.00001 -0.00020 -0.00022 -0.00042 -2.89328 D33 -0.83656 0.00001 -0.00008 -0.00014 -0.00022 -0.83678 D34 -2.90486 -0.00000 -0.00001 -0.00036 -0.00037 -2.90523 D35 -0.80338 -0.00002 -0.00011 -0.00040 -0.00052 -0.80389 D36 1.25292 -0.00000 0.00001 -0.00033 -0.00031 1.25261 D37 -1.14720 0.00001 0.00098 0.00041 0.00140 -1.14581 D38 3.01385 -0.00000 0.00103 0.00043 0.00145 3.01530 D39 0.96820 0.00001 0.00101 0.00054 0.00155 0.96975 D40 -1.39365 0.00008 0.00011 0.00034 0.00045 -1.39321 D41 0.84122 -0.00000 0.00020 0.00016 0.00036 0.84158 D42 2.80460 0.00002 0.00017 0.00020 0.00036 2.80497 D43 2.84842 0.00004 0.00014 0.00027 0.00041 2.84883 D44 -1.19989 -0.00005 0.00024 0.00009 0.00033 -1.19957 D45 0.76349 -0.00002 0.00020 0.00013 0.00033 0.76382 D46 0.72088 0.00005 0.00007 0.00028 0.00035 0.72122 D47 2.95575 -0.00003 0.00016 0.00010 0.00026 2.95601 D48 -1.36405 -0.00001 0.00013 0.00014 0.00027 -1.36379 D49 -2.95473 -0.00001 -0.00127 -0.00237 -0.00364 -2.95837 D50 -0.82406 -0.00003 -0.00132 -0.00236 -0.00368 -0.82774 D51 1.29515 -0.00003 -0.00131 -0.00239 -0.00370 1.29145 D52 -3.09501 -0.00003 0.00280 0.00019 0.00298 -3.09202 D53 -1.05252 -0.00003 0.00295 0.00007 0.00303 -1.04949 D54 0.99804 -0.00000 0.00326 -0.00006 0.00320 1.00124 D55 0.96227 -0.00003 0.00280 0.00036 0.00316 0.96544 D56 3.00477 -0.00004 0.00295 0.00025 0.00321 3.00797 D57 -1.22787 -0.00001 0.00326 0.00012 0.00338 -1.22449 D58 -0.98749 -0.00000 0.00283 0.00012 0.00294 -0.98455 D59 1.05500 -0.00000 0.00299 0.00000 0.00299 1.05799 D60 3.10555 0.00003 0.00329 -0.00013 0.00316 3.10872 D61 -0.99168 -0.00002 -0.00022 -0.00010 -0.00032 -0.99200 D62 1.28997 0.00001 -0.00017 -0.00012 -0.00029 1.28968 D63 -3.01275 -0.00002 -0.00025 0.00011 -0.00014 -3.01289 D64 -1.01003 -0.00002 -0.01150 -0.00028 -0.01177 -1.02181 D65 -3.07069 -0.00002 -0.01156 -0.00014 -0.01171 -3.08240 D66 1.17004 -0.00003 -0.01197 -0.00002 -0.01199 1.15805 D67 2.48932 -0.00008 -0.00306 -0.00003 -0.00309 2.48623 D68 0.30376 -0.00012 -0.00308 0.00028 -0.00280 0.30096 D69 -1.58288 -0.00002 -0.00356 0.00025 -0.00332 -1.58620 D70 2.37439 0.00006 0.00774 0.00061 0.00836 2.38275 D71 0.18114 0.00004 0.00725 0.00082 0.00807 0.18921 D72 -2.00480 -0.00001 0.00724 0.00057 0.00781 -1.99699 D73 -2.09846 -0.00004 -0.00725 -0.00015 -0.00741 -2.10587 D74 0.11835 -0.00000 -0.00710 -0.00007 -0.00717 0.11118 D75 2.30270 0.00005 -0.00687 -0.00013 -0.00699 2.29572 Item Value Threshold Converged? Maximum Force 0.000496 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.013883 0.010000 NO RMS Displacement 0.002508 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532490 0.000000 3 C 2.486060 1.551412 0.000000 4 C 2.866878 2.546712 1.540445 0.000000 5 C 2.394639 2.944264 2.569968 1.539595 0.000000 6 C 3.054832 3.857070 3.347551 2.614697 1.537891 7 O 1.416299 2.411711 3.746760 4.178284 3.598020 8 O 2.454130 1.405794 2.447889 3.077909 3.588612 9 O 2.970229 2.470827 1.425263 2.379462 3.051179 10 O 3.534904 2.968530 2.356189 1.435939 2.446520 11 O 1.414904 2.426618 2.874786 2.444041 1.437845 12 O 3.594565 4.762585 4.582914 3.831516 2.425679 13 P 2.661824 3.959469 5.145028 5.322122 4.346681 14 O 3.841504 4.948946 6.258095 6.647993 5.764999 15 O 2.815173 4.329832 5.112685 5.095777 3.870369 16 O 3.421785 4.628231 5.729333 5.544672 4.464095 17 H 1.095859 2.164665 2.725287 3.208764 2.650310 18 H 2.147063 1.097809 2.177294 3.486554 3.913500 19 H 3.429638 2.159896 1.098171 2.145583 3.481222 20 H 3.811340 3.483125 2.157422 1.099372 2.171007 21 H 3.270407 3.831900 3.476879 2.155975 1.097942 22 H 4.045880 4.625074 3.795126 2.857662 2.154847 23 H 2.881106 3.595971 3.093843 2.879181 2.189875 24 H 2.718938 1.925671 2.488602 2.612780 3.160831 25 H 3.377846 2.675016 1.955788 3.228133 3.940586 26 H 4.035138 3.755272 3.210776 1.970426 2.518250 27 H 3.073528 4.432476 4.575432 4.021617 2.558804 28 H 3.664791 5.138918 5.925995 5.984187 4.762266 29 H 4.253916 5.367765 6.570141 6.449806 5.419864 6 7 8 9 10 6 C 0.000000 7 O 4.237797 0.000000 8 O 4.829454 2.834245 0.000000 9 O 3.136634 4.268850 3.692398 0.000000 10 O 3.832530 4.578240 2.799109 3.579769 0.000000 11 O 2.458197 2.276576 2.928177 3.532029 2.962451 12 O 1.413463 4.424812 5.642609 4.420146 4.850606 13 P 4.683577 1.605835 4.358908 5.493460 5.775425 14 O 6.001444 2.601484 5.310824 6.504960 7.099982 15 O 3.686715 2.535883 5.088357 5.131000 5.866692 16 O 5.060147 2.550102 4.652691 6.339910 5.693336 17 H 2.720252 2.051253 3.379710 2.638465 4.205473 18 H 4.591246 2.676510 2.018568 2.666109 3.969761 19 H 4.345809 4.547792 2.588238 2.093487 2.450533 20 H 2.745557 5.179838 4.088336 2.513944 2.090652 21 H 2.122955 4.275180 4.187125 4.073695 2.567627 22 H 1.095943 5.290707 5.548717 3.487335 4.050557 23 H 1.097606 4.092916 4.794824 2.483705 4.247215 24 H 4.572885 3.273252 0.975629 3.863873 1.996770 25 H 4.017530 4.499863 3.885286 0.969775 4.273032 26 H 3.897427 5.011738 3.535224 4.317670 0.970244 27 H 1.937543 3.663749 5.274607 4.515922 4.952571 28 H 4.381939 3.272792 5.947284 5.795736 6.815125 29 H 6.027557 3.190990 5.262906 7.210090 6.507491 11 12 13 14 15 11 O 0.000000 12 O 2.839215 0.000000 13 P 3.017285 4.366386 0.000000 14 O 4.445535 5.647069 1.476343 0.000000 15 O 2.921825 3.097298 1.631219 2.612594 0.000000 16 O 3.140976 4.582742 1.612430 2.598657 2.548666 17 H 2.073358 3.255604 2.926490 3.960535 2.578678 18 H 3.354504 5.477088 4.218605 4.924836 4.672061 19 H 3.810135 5.621240 6.041323 7.092645 6.153851 20 H 3.380752 4.068240 6.260233 7.586400 5.836622 21 H 1.999991 2.604084 4.826664 6.296266 4.365675 22 H 3.382935 2.025442 5.770253 7.094861 4.736652 23 H 2.821469 2.092910 4.646015 5.812400 3.636264 24 H 2.697217 5.387225 4.655575 5.775959 5.256746 25 H 4.214537 5.228554 5.788942 6.626595 5.551431 26 H 3.141238 4.744126 6.014918 7.407504 6.029050 27 H 2.436486 0.973962 3.427144 4.691319 2.144265 28 H 3.884117 3.665519 2.150296 2.595211 0.972236 29 H 4.078009 5.505421 2.136558 2.579148 3.261119 16 17 18 19 20 16 O 0.000000 17 H 3.982386 0.000000 18 H 5.156301 2.449948 0.000000 19 H 6.565433 3.756765 2.565932 0.000000 20 H 6.511451 3.933600 4.294652 2.536492 0.000000 21 H 4.581430 3.643704 4.867573 4.241869 2.608522 22 H 6.059115 3.723005 5.371856 4.649547 2.561939 23 H 5.356205 2.212394 4.101685 4.119327 2.999843 24 H 4.674067 3.689543 2.809310 2.620180 3.626939 25 H 6.788638 3.000285 2.466461 2.313163 3.396289 26 H 5.703803 4.709857 4.809025 3.398678 2.429592 27 H 3.706949 2.783775 5.091677 5.648563 4.485713 28 H 3.144531 3.270899 5.346954 6.971250 6.671990 29 H 0.971698 4.819552 5.804640 7.356367 7.440538 21 22 23 24 25 21 H 0.000000 22 H 2.433819 0.000000 23 H 3.055577 1.762800 0.000000 24 H 3.557100 5.190703 4.745181 0.000000 25 H 4.984135 4.407733 3.241880 4.255607 0.000000 26 H 2.209243 4.010377 4.534189 2.635246 5.095139 27 H 2.848458 2.826659 2.369795 5.119003 5.234356 28 H 5.260463 5.384625 4.224884 6.180566 6.139179 29 H 5.507200 7.027485 6.297935 5.338305 7.600016 26 27 28 29 26 H 0.000000 27 H 4.916462 0.000000 28 H 6.986325 2.770070 0.000000 29 H 6.514539 4.613921 3.662678 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006764 -0.471018 0.433329 2 6 0 -1.076110 -1.544587 0.586165 3 6 0 -2.439098 -0.815013 0.716028 4 6 0 -2.644380 0.177129 -0.444353 5 6 0 -1.427101 1.089390 -0.681772 6 6 0 -1.281975 2.293476 0.263861 7 8 0 1.271780 -1.088401 0.276881 8 8 0 -1.084906 -2.476373 -0.466429 9 8 0 -2.530994 -0.058848 1.920662 10 8 0 -2.884852 -0.651923 -1.591857 11 8 0 -0.220101 0.309211 -0.725002 12 8 0 -0.165820 3.079040 -0.103517 13 15 0 2.634836 -0.266668 0.063483 14 8 0 3.818927 -0.832487 0.739772 15 8 0 2.239488 1.239803 0.548373 16 8 0 2.783564 -0.122797 -1.535614 17 1 0 0.030545 0.161577 1.327848 18 1 0 -0.875697 -2.107529 1.507096 19 1 0 -3.234819 -1.569259 0.653389 20 1 0 -3.528453 0.792401 -0.224183 21 1 0 -1.495903 1.505102 -1.695639 22 1 0 -2.168490 2.929362 0.159781 23 1 0 -1.238982 1.973418 1.312885 24 1 0 -1.476679 -2.022105 -1.235848 25 1 0 -2.519855 -0.679820 2.665466 26 1 0 -2.856627 -0.093195 -2.384574 27 1 0 0.616399 2.500089 -0.064107 28 1 0 2.962941 1.591709 1.094285 29 1 0 3.617798 -0.535786 -1.814346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7410527 0.3529568 0.2996705 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1511.9744923519 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -1254.85264027 A.U. after 20 cycles Convg = 0.3563D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000293069 RMS 0.000053100 Step number 37 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.68D-01 RLast= 3.12D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00162 0.00419 0.00462 0.00510 0.00794 Eigenvalues --- 0.01002 0.01085 0.01284 0.01512 0.02238 Eigenvalues --- 0.03193 0.03312 0.03964 0.04450 0.04915 Eigenvalues --- 0.05046 0.05094 0.05376 0.05465 0.05720 Eigenvalues --- 0.06022 0.06166 0.06499 0.06701 0.06793 Eigenvalues --- 0.07218 0.07493 0.07791 0.09873 0.11263 Eigenvalues --- 0.11929 0.12082 0.13710 0.14053 0.14709 Eigenvalues --- 0.14998 0.15345 0.15946 0.16096 0.16323 Eigenvalues --- 0.16610 0.16838 0.17389 0.17807 0.19009 Eigenvalues --- 0.20362 0.21028 0.21523 0.22412 0.24052 Eigenvalues --- 0.25015 0.26060 0.26445 0.27675 0.29312 Eigenvalues --- 0.30277 0.34086 0.34376 0.34445 0.34487 Eigenvalues --- 0.34632 0.34954 0.35119 0.35395 0.37178 Eigenvalues --- 0.39797 0.41273 0.42358 0.43179 0.44433 Eigenvalues --- 0.50765 0.51525 0.51566 0.51792 0.54302 Eigenvalues --- 0.58438 0.73336 0.76452 0.77529 0.94048 Eigenvalues --- 1.017241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.016 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95379 0.19201 -0.06275 -0.16841 0.07047 DIIS coeff's: 0.02568 -0.07075 0.03586 0.02469 -0.01601 DIIS coeff's: 0.00947 0.00930 -0.01671 0.01335 Cosine: 0.653 > 0.500 Length: 0.718 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00140656 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89599 0.00002 -0.00001 0.00002 0.00001 2.89599 R2 2.67642 -0.00012 0.00005 -0.00007 -0.00002 2.67639 R3 2.67378 -0.00005 -0.00001 0.00005 0.00005 2.67383 R4 2.07087 -0.00000 0.00004 -0.00002 0.00001 2.07089 R5 2.93174 -0.00001 -0.00008 0.00000 -0.00008 2.93166 R6 2.65657 0.00001 0.00008 -0.00005 0.00004 2.65660 R7 2.07456 -0.00000 -0.00004 0.00002 -0.00002 2.07453 R8 2.91102 0.00001 0.00008 -0.00007 0.00001 2.91103 R9 2.69336 0.00003 0.00002 0.00003 0.00006 2.69341 R10 2.07524 -0.00000 -0.00001 -0.00001 -0.00002 2.07523 R11 2.90941 0.00000 0.00001 0.00002 0.00004 2.90945 R12 2.71353 0.00002 0.00000 0.00001 0.00001 2.71354 R13 2.07751 -0.00000 -0.00001 0.00001 0.00000 2.07751 R14 2.90619 -0.00003 -0.00007 0.00000 -0.00007 2.90612 R15 2.71713 -0.00007 0.00004 0.00008 0.00012 2.71725 R16 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07477 R17 2.67106 -0.00007 -0.00003 -0.00004 -0.00007 2.67099 R18 2.07103 -0.00004 -0.00002 0.00002 0.00000 2.07103 R19 2.07417 -0.00000 0.00001 -0.00000 0.00001 2.07418 R20 3.03459 0.00002 0.00032 0.00007 0.00039 3.03498 R21 1.84367 0.00001 0.00004 -0.00004 0.00000 1.84367 R22 1.83261 0.00000 -0.00000 0.00000 -0.00000 1.83261 R23 1.83350 -0.00000 0.00000 -0.00001 -0.00001 1.83349 R24 1.84052 0.00010 0.00004 0.00006 0.00010 1.84062 R25 2.78988 -0.00003 -0.00007 -0.00000 -0.00007 2.78981 R26 3.08256 0.00020 -0.00007 0.00011 0.00004 3.08260 R27 3.04705 -0.00006 -0.00022 -0.00002 -0.00024 3.04681 R28 1.83726 -0.00001 -0.00010 0.00003 -0.00007 1.83719 R29 1.83624 -0.00003 -0.00007 0.00000 -0.00007 1.83617 A1 1.91429 0.00017 0.00001 0.00011 0.00012 1.91440 A2 1.93334 0.00002 -0.00007 -0.00003 -0.00011 1.93323 A3 1.91593 -0.00001 0.00006 -0.00007 -0.00001 1.91592 A4 1.86833 -0.00012 0.00012 0.00002 0.00014 1.86847 A5 1.89908 -0.00007 -0.00009 -0.00001 -0.00010 1.89898 A6 1.93201 0.00001 -0.00003 0.00000 -0.00003 1.93198 A7 1.87518 -0.00004 -0.00002 0.00003 0.00002 1.87519 A8 1.97586 0.00002 0.00013 -0.00007 0.00006 1.97592 A9 1.89009 0.00001 -0.00008 0.00011 0.00003 1.89011 A10 1.94860 0.00002 -0.00003 -0.00002 -0.00005 1.94855 A11 1.90849 0.00000 0.00008 0.00003 0.00012 1.90861 A12 1.86437 -0.00002 -0.00008 -0.00009 -0.00016 1.86421 A13 1.93575 0.00003 0.00001 0.00000 0.00001 1.93576 A14 1.95723 -0.00002 -0.00003 0.00001 -0.00001 1.95722 A15 1.88475 0.00001 -0.00006 0.00011 0.00005 1.88480 A16 1.86124 -0.00002 0.00003 -0.00007 -0.00005 1.86119 A17 1.87846 -0.00000 0.00003 -0.00006 -0.00003 1.87843 A18 1.94537 0.00001 0.00002 0.00001 0.00003 1.94540 A19 1.97406 -0.00004 0.00015 -0.00010 0.00005 1.97412 A20 1.82599 0.00004 0.00007 0.00000 0.00007 1.82605 A21 1.89311 -0.00001 0.00001 -0.00009 -0.00008 1.89302 A22 1.92973 -0.00001 -0.00016 0.00010 -0.00006 1.92967 A23 1.91248 0.00003 -0.00002 0.00003 0.00002 1.91250 A24 1.92676 -0.00001 -0.00005 0.00006 0.00001 1.92677 A25 2.03053 0.00014 0.00015 0.00007 0.00022 2.03075 A26 1.92499 0.00004 -0.00009 0.00003 -0.00006 1.92494 A27 1.89358 -0.00003 0.00005 -0.00002 0.00003 1.89360 A28 1.94346 -0.00018 -0.00016 -0.00004 -0.00020 1.94326 A29 1.85175 -0.00000 0.00010 0.00001 0.00011 1.85186 A30 1.80317 0.00002 -0.00005 -0.00008 -0.00012 1.80305 A31 1.92820 -0.00006 -0.00002 0.00002 0.00001 1.92821 A32 1.89605 0.00009 0.00001 0.00013 0.00014 1.89619 A33 1.94235 -0.00000 0.00009 -0.00012 -0.00003 1.94232 A34 1.86670 -0.00002 -0.00015 0.00010 -0.00005 1.86665 A35 1.96010 0.00001 -0.00000 -0.00008 -0.00008 1.96002 A36 1.86674 -0.00001 0.00005 -0.00003 0.00002 1.86676 A37 2.15288 -0.00029 -0.00023 0.00013 -0.00010 2.15277 A38 1.85917 -0.00002 -0.00005 -0.00006 -0.00011 1.85905 A39 1.88459 0.00001 0.00006 -0.00003 0.00003 1.88462 A40 1.89184 0.00000 -0.00003 0.00003 -0.00000 1.89184 A41 1.99237 -0.00003 -0.00012 -0.00005 -0.00018 1.99219 A42 1.86849 -0.00016 -0.00013 -0.00015 -0.00028 1.86821 A43 2.00842 0.00003 -0.00072 0.00012 -0.00060 2.00782 A44 1.80016 0.00001 0.00051 0.00003 0.00054 1.80070 A45 1.82941 -0.00003 0.00037 -0.00012 0.00025 1.82966 A46 1.99563 -0.00002 0.00026 -0.00007 0.00018 1.99581 A47 1.99820 0.00003 0.00049 0.00008 0.00057 1.99877 A48 1.80776 -0.00003 -0.00089 -0.00007 -0.00096 1.80680 A49 1.89741 -0.00002 0.00035 -0.00014 0.00022 1.89763 A50 1.90260 0.00005 0.00031 0.00028 0.00058 1.90318 D1 -3.11617 -0.00000 -0.00036 -0.00004 -0.00041 -3.11658 D2 -0.95654 0.00001 -0.00034 -0.00008 -0.00042 -0.95696 D3 1.10736 0.00001 -0.00041 -0.00016 -0.00057 1.10679 D4 -1.05760 -0.00004 -0.00025 0.00002 -0.00023 -1.05783 D5 1.10203 -0.00002 -0.00022 -0.00002 -0.00024 1.10179 D6 -3.11725 -0.00002 -0.00029 -0.00009 -0.00039 -3.11764 D7 1.08129 -0.00001 -0.00030 -0.00005 -0.00035 1.08095 D8 -3.04226 -0.00000 -0.00027 -0.00009 -0.00036 -3.04262 D9 -0.97836 -0.00000 -0.00034 -0.00017 -0.00051 -0.97886 D10 3.12143 -0.00003 -0.00175 -0.00018 -0.00192 3.11951 D11 1.02283 -0.00008 -0.00174 -0.00021 -0.00194 1.02089 D12 -1.06574 0.00001 -0.00172 -0.00021 -0.00193 -1.06766 D13 1.13366 0.00005 0.00042 -0.00007 0.00036 1.13402 D14 -3.06313 0.00019 0.00047 0.00005 0.00052 -3.06261 D15 -0.99585 0.00004 0.00041 0.00005 0.00046 -0.99538 D16 0.92112 -0.00001 -0.00018 0.00010 -0.00008 0.92104 D17 -1.15768 0.00001 -0.00020 0.00018 -0.00002 -1.15770 D18 2.97543 0.00001 -0.00017 0.00009 -0.00008 2.97535 D19 -1.25506 -0.00002 -0.00031 0.00017 -0.00014 -1.25520 D20 2.94933 -0.00000 -0.00033 0.00025 -0.00008 2.94925 D21 0.79925 -0.00000 -0.00030 0.00016 -0.00014 0.79911 D22 2.96881 -0.00002 -0.00024 0.00027 0.00002 2.96883 D23 0.89001 0.00000 -0.00027 0.00035 0.00008 0.89009 D24 -1.26007 0.00000 -0.00023 0.00026 0.00002 -1.26005 D25 -1.30299 0.00003 0.00084 0.00053 0.00137 -1.30162 D26 0.81582 0.00000 0.00089 0.00051 0.00140 0.81722 D27 2.90141 0.00001 0.00092 0.00049 0.00141 2.90282 D28 -0.84709 0.00003 0.00033 -0.00014 0.00019 -0.84689 D29 1.25425 0.00002 0.00026 -0.00007 0.00019 1.25444 D30 -2.97243 0.00003 0.00025 -0.00005 0.00020 -2.97224 D31 1.28857 0.00001 0.00032 -0.00017 0.00015 1.28872 D32 -2.89328 0.00000 0.00025 -0.00010 0.00015 -2.89314 D33 -0.83678 0.00000 0.00024 -0.00008 0.00016 -0.83662 D34 -2.90523 0.00001 0.00037 -0.00023 0.00014 -2.90509 D35 -0.80389 -0.00000 0.00030 -0.00017 0.00014 -0.80375 D36 1.25261 0.00000 0.00029 -0.00014 0.00015 1.25276 D37 -1.14581 0.00001 -0.00026 0.00028 0.00002 -1.14579 D38 3.01530 -0.00000 -0.00027 0.00032 0.00004 3.01535 D39 0.96975 0.00001 -0.00034 0.00043 0.00009 0.96985 D40 -1.39321 0.00008 0.00000 0.00013 0.00013 -1.39308 D41 0.84158 -0.00002 -0.00018 0.00016 -0.00002 0.84156 D42 2.80497 0.00001 -0.00026 0.00008 -0.00018 2.80479 D43 2.84883 0.00006 -0.00007 0.00013 0.00005 2.84889 D44 -1.19957 -0.00004 -0.00026 0.00016 -0.00010 -1.19966 D45 0.76382 -0.00001 -0.00033 0.00008 -0.00025 0.76357 D46 0.72122 0.00006 0.00010 -0.00004 0.00007 0.72129 D47 2.95601 -0.00004 -0.00008 -0.00000 -0.00008 2.95593 D48 -1.36379 -0.00000 -0.00015 -0.00008 -0.00024 -1.36403 D49 -2.95837 0.00000 -0.00033 -0.00126 -0.00159 -2.95996 D50 -0.82774 -0.00002 -0.00020 -0.00132 -0.00152 -0.82926 D51 1.29145 -0.00000 -0.00036 -0.00118 -0.00154 1.28991 D52 -3.09202 -0.00004 -0.00120 0.00008 -0.00112 -3.09315 D53 -1.04949 -0.00005 -0.00139 0.00029 -0.00110 -1.05059 D54 1.00124 -0.00000 -0.00127 0.00026 -0.00100 1.00024 D55 0.96544 -0.00005 -0.00105 0.00001 -0.00104 0.96439 D56 3.00797 -0.00006 -0.00124 0.00022 -0.00102 3.00695 D57 -1.22449 -0.00002 -0.00112 0.00019 -0.00093 -1.22541 D58 -0.98455 0.00001 -0.00097 0.00011 -0.00087 -0.98541 D59 1.05799 0.00000 -0.00116 0.00032 -0.00084 1.05715 D60 3.10872 0.00004 -0.00104 0.00029 -0.00075 3.10797 D61 -0.99200 -0.00002 -0.00015 -0.00008 -0.00024 -0.99224 D62 1.28968 0.00005 -0.00016 0.00001 -0.00016 1.28953 D63 -3.01289 -0.00002 -0.00014 -0.00004 -0.00018 -3.01307 D64 -1.02181 0.00010 0.00293 0.00014 0.00308 -1.01873 D65 -3.08240 0.00003 0.00303 -0.00009 0.00294 -3.07947 D66 1.15805 0.00005 0.00305 -0.00007 0.00299 1.16104 D67 2.48623 -0.00004 0.00182 0.00002 0.00184 2.48807 D68 0.30096 -0.00004 0.00157 0.00001 0.00158 0.30254 D69 -1.58620 -0.00000 0.00224 0.00011 0.00235 -1.58385 D70 2.38275 0.00003 -0.00603 0.00003 -0.00600 2.37675 D71 0.18921 -0.00001 -0.00565 -0.00010 -0.00574 0.18346 D72 -1.99699 -0.00001 -0.00576 -0.00011 -0.00587 -2.00286 D73 -2.10587 -0.00000 0.00525 0.00044 0.00570 -2.10017 D74 0.11118 0.00004 0.00494 0.00056 0.00549 0.11668 D75 2.29572 0.00000 0.00491 0.00047 0.00537 2.30109 Item Value Threshold Converged? Maximum Force 0.000293 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.009415 0.010000 YES RMS Displacement 0.001407 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4163 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.4149 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5514 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4058 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0978 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5404 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4253 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5396 -DE/DX = 0.0 ! ! R12 R(4,10) 1.4359 -DE/DX = 0.0 ! ! R13 R(4,20) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5379 -DE/DX = 0.0 ! ! R15 R(5,11) 1.4378 -DE/DX = -0.0001 ! ! R16 R(5,21) 1.0979 -DE/DX = 0.0 ! ! R17 R(6,12) 1.4135 -DE/DX = -0.0001 ! ! R18 R(6,22) 1.0959 -DE/DX = 0.0 ! ! R19 R(6,23) 1.0976 -DE/DX = 0.0 ! ! R20 R(7,13) 1.6058 -DE/DX = 0.0 ! ! R21 R(8,24) 0.9756 -DE/DX = 0.0 ! ! R22 R(9,25) 0.9698 -DE/DX = 0.0 ! ! R23 R(10,26) 0.9702 -DE/DX = 0.0 ! ! R24 R(12,27) 0.974 -DE/DX = 0.0001 ! ! R25 R(13,14) 1.4763 -DE/DX = 0.0 ! ! R26 R(13,15) 1.6312 -DE/DX = 0.0002 ! ! R27 R(13,16) 1.6124 -DE/DX = -0.0001 ! ! R28 R(15,28) 0.9722 -DE/DX = 0.0 ! ! R29 R(16,29) 0.9717 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6806 -DE/DX = 0.0002 ! ! A2 A(2,1,11) 110.772 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7745 -DE/DX = 0.0 ! ! A4 A(7,1,11) 107.0472 -DE/DX = -0.0001 ! ! A5 A(7,1,17) 108.8093 -DE/DX = -0.0001 ! ! A6 A(11,1,17) 110.696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.4396 -DE/DX = 0.0 ! ! A8 A(1,2,8) 113.2084 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.2939 -DE/DX = 0.0 ! ! A10 A(3,2,8) 111.6465 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.3484 -DE/DX = 0.0 ! ! A12 A(8,2,18) 106.8205 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.91 -DE/DX = 0.0 ! ! A14 A(2,3,9) 112.1412 -DE/DX = 0.0 ! ! A15 A(2,3,19) 107.9883 -DE/DX = 0.0 ! ! A16 A(4,3,9) 106.641 -DE/DX = 0.0 ! ! A17 A(4,3,19) 107.6276 -DE/DX = 0.0 ! ! A18 A(9,3,19) 111.4617 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.1056 -DE/DX = 0.0 ! ! A20 A(3,4,10) 104.6212 -DE/DX = 0.0 ! ! A21 A(3,4,20) 108.4671 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.5655 -DE/DX = 0.0 ! ! A23 A(5,4,20) 109.5773 -DE/DX = 0.0 ! ! A24 A(10,4,20) 110.3952 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.3409 -DE/DX = 0.0001 ! ! A26 A(4,5,11) 110.294 -DE/DX = 0.0 ! ! A27 A(4,5,21) 108.494 -DE/DX = 0.0 ! ! A28 A(6,5,11) 111.3522 -DE/DX = -0.0002 ! ! A29 A(6,5,21) 106.0974 -DE/DX = 0.0 ! ! A30 A(11,5,21) 103.3139 -DE/DX = 0.0 ! ! A31 A(5,6,12) 110.4775 -DE/DX = -0.0001 ! ! A32 A(5,6,22) 108.6357 -DE/DX = 0.0001 ! ! A33 A(5,6,23) 111.2886 -DE/DX = 0.0 ! ! A34 A(12,6,22) 106.9543 -DE/DX = 0.0 ! ! A35 A(12,6,23) 112.3052 -DE/DX = 0.0 ! ! A36 A(22,6,23) 106.9561 -DE/DX = 0.0 ! ! A37 A(1,7,13) 123.3508 -DE/DX = -0.0003 ! ! A38 A(2,8,24) 106.5224 -DE/DX = 0.0 ! ! A39 A(3,9,25) 107.9789 -DE/DX = 0.0 ! ! A40 A(4,10,26) 108.3947 -DE/DX = 0.0 ! ! A41 A(1,11,5) 114.1543 -DE/DX = 0.0 ! ! A42 A(6,12,27) 107.0566 -DE/DX = -0.0002 ! ! A43 A(7,13,14) 115.0742 -DE/DX = 0.0 ! ! A44 A(7,13,15) 103.1416 -DE/DX = 0.0 ! ! A45 A(7,13,16) 104.8176 -DE/DX = 0.0 ! ! A46 A(14,13,15) 114.3409 -DE/DX = 0.0 ! ! A47 A(14,13,16) 114.4887 -DE/DX = 0.0 ! ! A48 A(15,13,16) 103.5769 -DE/DX = 0.0 ! ! A49 A(13,15,28) 108.7136 -DE/DX = 0.0 ! ! A50 A(13,16,29) 109.0108 -DE/DX = 0.0001 ! ! D1 D(7,1,2,3) -178.5434 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -54.8057 -DE/DX = 0.0 ! ! D3 D(7,1,2,18) 63.4473 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -60.5962 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 63.1415 -DE/DX = 0.0 ! ! D6 D(11,1,2,18) -178.6055 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 61.9536 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -174.3087 -DE/DX = 0.0 ! ! D9 D(17,1,2,18) -56.0557 -DE/DX = 0.0 ! ! D10 D(2,1,7,13) 178.8448 -DE/DX = 0.0 ! ! D11 D(11,1,7,13) 58.6041 -DE/DX = -0.0001 ! ! D12 D(17,1,7,13) -61.0622 -DE/DX = 0.0 ! ! D13 D(2,1,11,5) 64.9541 -DE/DX = 0.0 ! ! D14 D(7,1,11,5) -175.5047 -DE/DX = 0.0002 ! ! D15 D(17,1,11,5) -57.0579 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 52.7762 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -66.3301 -DE/DX = 0.0 ! ! D18 D(1,2,3,19) 170.4795 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -71.9097 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 168.9841 -DE/DX = 0.0 ! ! D21 D(8,2,3,19) 45.7936 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) 170.1 -DE/DX = 0.0 ! ! D23 D(18,2,3,9) 50.9938 -DE/DX = 0.0 ! ! D24 D(18,2,3,19) -72.1967 -DE/DX = 0.0 ! ! D25 D(1,2,8,24) -74.656 -DE/DX = 0.0 ! ! D26 D(3,2,8,24) 46.7431 -DE/DX = 0.0 ! ! D27 D(18,2,8,24) 166.2387 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -48.5345 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 71.8632 -DE/DX = 0.0 ! ! D30 D(2,3,4,20) -170.3079 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 73.8294 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) -165.7729 -DE/DX = 0.0 ! ! D33 D(9,3,4,20) -47.9441 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -166.4574 -DE/DX = 0.0 ! ! D35 D(19,3,4,10) -46.0597 -DE/DX = 0.0 ! ! D36 D(19,3,4,20) 71.7692 -DE/DX = 0.0 ! ! D37 D(2,3,9,25) -65.6498 -DE/DX = 0.0 ! ! D38 D(4,3,9,25) 172.7642 -DE/DX = 0.0 ! ! D39 D(19,3,9,25) 55.5627 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -79.8249 -DE/DX = 0.0001 ! ! D41 D(3,4,5,11) 48.2189 -DE/DX = 0.0 ! ! D42 D(3,4,5,21) 160.7128 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) 163.226 -DE/DX = 0.0001 ! ! D44 D(10,4,5,11) -68.7301 -DE/DX = 0.0 ! ! D45 D(10,4,5,21) 43.7637 -DE/DX = 0.0 ! ! D46 D(20,4,5,6) 41.323 -DE/DX = 0.0001 ! ! D47 D(20,4,5,11) 169.3668 -DE/DX = 0.0 ! ! D48 D(20,4,5,21) -78.1394 -DE/DX = 0.0 ! ! D49 D(3,4,10,26) -169.5021 -DE/DX = 0.0 ! ! D50 D(5,4,10,26) -47.4261 -DE/DX = 0.0 ! ! D51 D(20,4,10,26) 73.9945 -DE/DX = 0.0 ! ! D52 D(4,5,6,12) -177.1599 -DE/DX = 0.0 ! ! D53 D(4,5,6,22) -60.1312 -DE/DX = 0.0 ! ! D54 D(4,5,6,23) 57.3668 -DE/DX = 0.0 ! ! D55 D(11,5,6,12) 55.3154 -DE/DX = -0.0001 ! ! D56 D(11,5,6,22) 172.3441 -DE/DX = -0.0001 ! ! D57 D(11,5,6,23) -70.1579 -DE/DX = 0.0 ! ! D58 D(21,5,6,12) -56.4104 -DE/DX = 0.0 ! ! D59 D(21,5,6,22) 60.6182 -DE/DX = 0.0 ! ! D60 D(21,5,6,23) 178.1163 -DE/DX = 0.0 ! ! D61 D(4,5,11,1) -56.8375 -DE/DX = 0.0 ! ! D62 D(6,5,11,1) 73.8934 -DE/DX = 0.0001 ! ! D63 D(21,5,11,1) -172.6259 -DE/DX = 0.0 ! ! D64 D(5,6,12,27) -58.5452 -DE/DX = 0.0001 ! ! D65 D(22,6,12,27) -176.6087 -DE/DX = 0.0 ! ! D66 D(23,6,12,27) 66.3513 -DE/DX = 0.0001 ! ! D67 D(1,7,13,14) 142.4505 -DE/DX = 0.0 ! ! D68 D(1,7,13,15) 17.2439 -DE/DX = 0.0 ! ! D69 D(1,7,13,16) -90.8828 -DE/DX = 0.0 ! ! D70 D(7,13,15,28) 136.5213 -DE/DX = 0.0 ! ! D71 D(14,13,15,28) 10.8407 -DE/DX = 0.0 ! ! D72 D(16,13,15,28) -114.419 -DE/DX = 0.0 ! ! D73 D(7,13,16,29) -120.6572 -DE/DX = 0.0 ! ! D74 D(14,13,16,29) 6.3702 -DE/DX = 0.0 ! ! D75 D(15,13,16,29) 131.5348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532490 0.000000 3 C 2.486060 1.551412 0.000000 4 C 2.866878 2.546712 1.540445 0.000000 5 C 2.394639 2.944264 2.569968 1.539595 0.000000 6 C 3.054832 3.857070 3.347551 2.614697 1.537891 7 O 1.416299 2.411711 3.746760 4.178284 3.598020 8 O 2.454130 1.405794 2.447889 3.077909 3.588612 9 O 2.970229 2.470827 1.425263 2.379462 3.051179 10 O 3.534904 2.968530 2.356189 1.435939 2.446520 11 O 1.414904 2.426618 2.874786 2.444041 1.437845 12 O 3.594565 4.762585 4.582914 3.831516 2.425679 13 P 2.661824 3.959469 5.145028 5.322122 4.346681 14 O 3.841504 4.948946 6.258095 6.647993 5.764999 15 O 2.815173 4.329832 5.112685 5.095777 3.870369 16 O 3.421785 4.628231 5.729333 5.544672 4.464095 17 H 1.095859 2.164665 2.725287 3.208764 2.650310 18 H 2.147063 1.097809 2.177294 3.486554 3.913500 19 H 3.429638 2.159896 1.098171 2.145583 3.481222 20 H 3.811340 3.483125 2.157422 1.099372 2.171007 21 H 3.270407 3.831900 3.476879 2.155975 1.097942 22 H 4.045880 4.625074 3.795126 2.857662 2.154847 23 H 2.881106 3.595971 3.093843 2.879181 2.189875 24 H 2.718938 1.925671 2.488602 2.612780 3.160831 25 H 3.377846 2.675016 1.955788 3.228133 3.940586 26 H 4.035138 3.755272 3.210776 1.970426 2.518250 27 H 3.073528 4.432476 4.575432 4.021617 2.558804 28 H 3.664791 5.138918 5.925995 5.984187 4.762266 29 H 4.253916 5.367765 6.570141 6.449806 5.419864 6 7 8 9 10 6 C 0.000000 7 O 4.237797 0.000000 8 O 4.829454 2.834245 0.000000 9 O 3.136634 4.268850 3.692398 0.000000 10 O 3.832530 4.578240 2.799109 3.579769 0.000000 11 O 2.458197 2.276576 2.928177 3.532029 2.962451 12 O 1.413463 4.424812 5.642609 4.420146 4.850606 13 P 4.683577 1.605835 4.358908 5.493460 5.775425 14 O 6.001444 2.601484 5.310824 6.504960 7.099982 15 O 3.686715 2.535883 5.088357 5.131000 5.866692 16 O 5.060147 2.550102 4.652691 6.339910 5.693336 17 H 2.720252 2.051253 3.379710 2.638465 4.205473 18 H 4.591246 2.676510 2.018568 2.666109 3.969761 19 H 4.345809 4.547792 2.588238 2.093487 2.450533 20 H 2.745557 5.179838 4.088336 2.513944 2.090652 21 H 2.122955 4.275180 4.187125 4.073695 2.567627 22 H 1.095943 5.290707 5.548717 3.487335 4.050557 23 H 1.097606 4.092916 4.794824 2.483705 4.247215 24 H 4.572885 3.273252 0.975629 3.863873 1.996770 25 H 4.017530 4.499863 3.885286 0.969775 4.273032 26 H 3.897427 5.011738 3.535224 4.317670 0.970244 27 H 1.937543 3.663749 5.274607 4.515922 4.952571 28 H 4.381939 3.272792 5.947284 5.795736 6.815125 29 H 6.027557 3.190990 5.262906 7.210090 6.507491 11 12 13 14 15 11 O 0.000000 12 O 2.839215 0.000000 13 P 3.017285 4.366386 0.000000 14 O 4.445535 5.647069 1.476343 0.000000 15 O 2.921825 3.097298 1.631219 2.612594 0.000000 16 O 3.140976 4.582742 1.612430 2.598657 2.548666 17 H 2.073358 3.255604 2.926490 3.960535 2.578678 18 H 3.354504 5.477088 4.218605 4.924836 4.672061 19 H 3.810135 5.621240 6.041323 7.092645 6.153851 20 H 3.380752 4.068240 6.260233 7.586400 5.836622 21 H 1.999991 2.604084 4.826664 6.296266 4.365675 22 H 3.382935 2.025442 5.770253 7.094861 4.736652 23 H 2.821469 2.092910 4.646015 5.812400 3.636264 24 H 2.697217 5.387225 4.655575 5.775959 5.256746 25 H 4.214537 5.228554 5.788942 6.626595 5.551431 26 H 3.141238 4.744126 6.014918 7.407504 6.029050 27 H 2.436486 0.973962 3.427144 4.691319 2.144265 28 H 3.884117 3.665519 2.150296 2.595211 0.972236 29 H 4.078009 5.505421 2.136558 2.579148 3.261119 16 17 18 19 20 16 O 0.000000 17 H 3.982386 0.000000 18 H 5.156301 2.449948 0.000000 19 H 6.565433 3.756765 2.565932 0.000000 20 H 6.511451 3.933600 4.294652 2.536492 0.000000 21 H 4.581430 3.643704 4.867573 4.241869 2.608522 22 H 6.059115 3.723005 5.371856 4.649547 2.561939 23 H 5.356205 2.212394 4.101685 4.119327 2.999843 24 H 4.674067 3.689543 2.809310 2.620180 3.626939 25 H 6.788638 3.000285 2.466461 2.313163 3.396289 26 H 5.703803 4.709857 4.809025 3.398678 2.429592 27 H 3.706949 2.783775 5.091677 5.648563 4.485713 28 H 3.144531 3.270899 5.346954 6.971250 6.671990 29 H 0.971698 4.819552 5.804640 7.356367 7.440538 21 22 23 24 25 21 H 0.000000 22 H 2.433819 0.000000 23 H 3.055577 1.762800 0.000000 24 H 3.557100 5.190703 4.745181 0.000000 25 H 4.984135 4.407733 3.241880 4.255607 0.000000 26 H 2.209243 4.010377 4.534189 2.635246 5.095139 27 H 2.848458 2.826659 2.369795 5.119003 5.234356 28 H 5.260463 5.384625 4.224884 6.180566 6.139179 29 H 5.507200 7.027485 6.297935 5.338305 7.600016 26 27 28 29 26 H 0.000000 27 H 4.916462 0.000000 28 H 6.986325 2.770070 0.000000 29 H 6.514539 4.613921 3.662678 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006764 -0.471018 0.433329 2 6 0 -1.076110 -1.544587 0.586165 3 6 0 -2.439098 -0.815013 0.716028 4 6 0 -2.644380 0.177129 -0.444353 5 6 0 -1.427101 1.089390 -0.681772 6 6 0 -1.281975 2.293476 0.263861 7 8 0 1.271780 -1.088401 0.276881 8 8 0 -1.084906 -2.476373 -0.466429 9 8 0 -2.530994 -0.058848 1.920662 10 8 0 -2.884852 -0.651923 -1.591857 11 8 0 -0.220101 0.309211 -0.725002 12 8 0 -0.165820 3.079040 -0.103517 13 15 0 2.634836 -0.266668 0.063483 14 8 0 3.818927 -0.832487 0.739772 15 8 0 2.239488 1.239803 0.548373 16 8 0 2.783564 -0.122797 -1.535614 17 1 0 0.030545 0.161577 1.327848 18 1 0 -0.875697 -2.107529 1.507096 19 1 0 -3.234819 -1.569259 0.653389 20 1 0 -3.528453 0.792401 -0.224183 21 1 0 -1.495903 1.505102 -1.695639 22 1 0 -2.168490 2.929362 0.159781 23 1 0 -1.238982 1.973418 1.312885 24 1 0 -1.476679 -2.022105 -1.235848 25 1 0 -2.519855 -0.679820 2.665466 26 1 0 -2.856627 -0.093195 -2.384574 27 1 0 0.616399 2.500089 -0.064107 28 1 0 2.962941 1.591709 1.094285 29 1 0 3.617798 -0.535786 -1.814346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7410527 0.3529568 0.2996705 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25719 -19.20535 -19.19266 -19.19232 -19.18009 Alpha occ. eigenvalues -- -19.17513 -19.17376 -19.14035 -19.13450 -19.12004 Alpha occ. eigenvalues -- -10.30661 -10.26258 -10.25826 -10.25535 -10.24810 Alpha occ. eigenvalues -- -10.23305 -6.70205 -4.86642 -4.86540 -4.86406 Alpha occ. eigenvalues -- -1.11752 -1.08041 -1.05586 -1.04832 -1.04387 Alpha occ. eigenvalues -- -1.03161 -1.01790 -1.00626 -0.96994 -0.79371 Alpha occ. eigenvalues -- -0.77891 -0.71293 -0.67011 -0.64954 -0.63179 Alpha occ. eigenvalues -- -0.58539 -0.56770 -0.56307 -0.55255 -0.53105 Alpha occ. eigenvalues -- -0.52456 -0.50799 -0.48370 -0.47764 -0.47204 Alpha occ. eigenvalues -- -0.46362 -0.44744 -0.43968 -0.43565 -0.42672 Alpha occ. eigenvalues -- -0.41159 -0.39710 -0.39108 -0.38300 -0.37816 Alpha occ. eigenvalues -- -0.37182 -0.36302 -0.35862 -0.33815 -0.33068 Alpha occ. eigenvalues -- -0.32370 -0.30534 -0.30457 -0.30008 -0.29593 Alpha occ. eigenvalues -- -0.29323 -0.26352 -0.25167 Alpha virt. eigenvalues -- 0.02390 0.03568 0.05371 0.06886 0.08211 Alpha virt. eigenvalues -- 0.09618 0.10317 0.11118 0.11888 0.13178 Alpha virt. eigenvalues -- 0.13468 0.14529 0.15116 0.15534 0.16218 Alpha virt. eigenvalues -- 0.17236 0.18382 0.19168 0.19524 0.20631 Alpha virt. eigenvalues -- 0.21894 0.22207 0.24236 0.24994 0.25566 Alpha virt. eigenvalues -- 0.28063 0.29329 0.29838 0.31721 0.33853 Alpha virt. eigenvalues -- 0.34041 0.35821 0.41611 0.49684 0.51911 Alpha virt. eigenvalues -- 0.53297 0.54504 0.56446 0.58325 0.58587 Alpha virt. eigenvalues -- 0.60246 0.60541 0.61764 0.61923 0.63745 Alpha virt. eigenvalues -- 0.65197 0.65666 0.66988 0.71493 0.72925 Alpha virt. eigenvalues -- 0.75451 0.75775 0.77314 0.78385 0.79840 Alpha virt. eigenvalues -- 0.80670 0.81472 0.82446 0.82836 0.84498 Alpha virt. eigenvalues -- 0.84663 0.86886 0.87267 0.88491 0.90253 Alpha virt. eigenvalues -- 0.90992 0.91723 0.92525 0.93266 0.94416 Alpha virt. eigenvalues -- 0.96531 0.96691 0.97574 0.98699 0.98968 Alpha virt. eigenvalues -- 1.00301 1.02149 1.03021 1.03713 1.04984 Alpha virt. eigenvalues -- 1.06518 1.08394 1.08970 1.10028 1.11121 Alpha virt. eigenvalues -- 1.11883 1.15473 1.16469 1.19237 1.19411 Alpha virt. eigenvalues -- 1.20294 1.22213 1.23457 1.25866 1.26993 Alpha virt. eigenvalues -- 1.28580 1.30051 1.33319 1.36327 1.37253 Alpha virt. eigenvalues -- 1.39010 1.40212 1.42261 1.46652 1.48372 Alpha virt. eigenvalues -- 1.49570 1.52182 1.52527 1.55727 1.58337 Alpha virt. eigenvalues -- 1.59852 1.62503 1.63350 1.66096 1.66860 Alpha virt. eigenvalues -- 1.68131 1.70207 1.72228 1.72946 1.73788 Alpha virt. eigenvalues -- 1.75095 1.75695 1.78215 1.78959 1.79710 Alpha virt. eigenvalues -- 1.81464 1.82014 1.83104 1.84130 1.85416 Alpha virt. eigenvalues -- 1.87387 1.88115 1.89920 1.92118 1.94126 Alpha virt. eigenvalues -- 1.95424 1.98655 1.99920 2.01298 2.03877 Alpha virt. eigenvalues -- 2.04939 2.07764 2.08720 2.09189 2.10405 Alpha virt. eigenvalues -- 2.11856 2.13916 2.14439 2.14882 2.18943 Alpha virt. eigenvalues -- 2.19393 2.20736 2.24376 2.26139 2.26664 Alpha virt. eigenvalues -- 2.30437 2.33698 2.36635 2.36972 2.39751 Alpha virt. eigenvalues -- 2.41549 2.42312 2.44582 2.46655 2.48535 Alpha virt. eigenvalues -- 2.49199 2.52109 2.53247 2.54125 2.56129 Alpha virt. eigenvalues -- 2.59752 2.66277 2.68891 2.70731 2.74706 Alpha virt. eigenvalues -- 2.75754 2.78998 2.81275 2.84870 2.86454 Alpha virt. eigenvalues -- 2.90356 2.92487 2.94198 2.98841 3.04921 Alpha virt. eigenvalues -- 3.07428 3.49570 3.70236 3.71042 3.77969 Alpha virt. eigenvalues -- 3.87180 3.90940 3.92405 3.95012 4.06194 Alpha virt. eigenvalues -- 4.13188 4.30938 4.38210 4.47946 4.62691 Alpha virt. eigenvalues -- 4.72205 4.77704 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.385708 2 C 0.082579 3 C 0.073555 4 C 0.107128 5 C 0.077491 6 C -0.056147 7 O -0.525164 8 O -0.628997 9 O -0.630938 10 O -0.638426 11 O -0.511725 12 O -0.642259 13 P 1.173297 14 O -0.545122 15 O -0.679807 16 O -0.626482 17 H 0.142048 18 H 0.138329 19 H 0.158817 20 H 0.147261 21 H 0.145094 22 H 0.142887 23 H 0.155212 24 H 0.420742 25 H 0.405344 26 H 0.405934 27 H 0.429610 28 H 0.448259 29 H 0.445771 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.527756 2 C 0.220908 3 C 0.232371 4 C 0.254389 5 C 0.222585 6 C 0.241952 7 O -0.525164 8 O -0.208255 9 O -0.225593 10 O -0.232491 11 O -0.511725 12 O -0.212649 13 P 1.173297 14 O -0.545122 15 O -0.231548 16 O -0.180711 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3839.7227 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3719 Y= 1.3851 Z= 0.1604 Tot= 2.7514 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H13O9P1\MILO\09-Jan-2007\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\alpha_D_glucose_1_phosphate_13622\\ 0,1\C,0.3495165638,-0.5134917794,0.1544091535\C,1.8683433672,-0.517772 4263,0.3585469223\C,2.5089933072,0.1161711139,-0.9042125558\C,1.882007 4964,1.490051973,-1.2080412971\C,0.3426795048,1.4693922668,-1.18813255 94\C,-0.348807651,0.9241575495,-2.4489551312\O,-0.2870399581,-1.053707 8605,1.2984650346\O,2.2714664312,0.1431469688,1.5319753677\O,2.3150857 628,-0.6868159531,-2.0656711318\O,2.3882030618,2.3549131288,-0.1795949 299\O,-0.1318971569,0.8076364007,-0.0031204151\O,-1.753353725,1.021629 3238,-2.3239452748\P,-1.8812494112,-1.1787905116,1.4452878122\O,-2.352 7566876,-2.399569943,2.1286378098\O,-2.4085842952,-1.0216134358,-0.090 3187663\O,-2.3401913034,0.1989984147,2.1460013315\H,0.0907432233,-1.12 63987919,-0.7163889378\H,2.2006999141,-1.559987711,0.450799344\H,3.576 0775899,0.2755442263,-0.6994896867\H,2.2332159781,1.822445366,-2.19535 39517\H,-0.0178710937,2.499028649,-1.0643244773\H,-0.0600710855,1.5464 919473,-3.3036027118\H,-0.020490926,-0.0990339745,-2.6726191265\H,2.17 83164846,1.0986459799,1.3582056035\H,2.8019086265,-1.5162072257,-1.940 8653671\H,1.9007643766,3.1929944469,-0.2169734524\H,-2.0056761781,0.51 32718414,-1.5324223066\H,-3.0982028016,-1.6873501411,-0.2529944266\H,- 2.7845255077,-0.005575479,2.9855929144\\Version=IA64L-G03RevC.02\State =1-A\HF=-1254.8526403\RMSD=3.563e-09\RMSF=4.779e-05\Dipole=0.4069585,0 .4693346,-0.8864811\PG=C01 [X(C6H13O9P1)]\\@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 1 hours 37 minutes 13.2 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 20:16:30 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23110.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26916. 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 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------------------- alpha_D_glucose_1_phosphate_13622 --------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.3495165638,-0.5134917794,0.1544091535 C,0,1.8683433672,-0.5177724263,0.3585469223 C,0,2.5089933072,0.1161711139,-0.9042125558 C,0,1.8820074964,1.490051973,-1.2080412971 C,0,0.3426795048,1.4693922668,-1.1881325594 C,0,-0.348807651,0.9241575495,-2.4489551312 O,0,-0.2870399581,-1.0537078605,1.2984650346 O,0,2.2714664312,0.1431469688,1.5319753677 O,0,2.3150857628,-0.6868159531,-2.0656711318 O,0,2.3882030618,2.3549131288,-0.1795949299 O,0,-0.1318971569,0.8076364007,-0.0031204151 O,0,-1.753353725,1.0216293238,-2.3239452748 P,0,-1.8812494112,-1.1787905116,1.4452878122 O,0,-2.3527566876,-2.399569943,2.1286378098 O,0,-2.4085842952,-1.0216134358,-0.0903187663 O,0,-2.3401913034,0.1989984147,2.1460013315 H,0,0.0907432233,-1.1263987919,-0.7163889378 H,0,2.2006999141,-1.559987711,0.450799344 H,0,3.5760775899,0.2755442263,-0.6994896867 H,0,2.2332159781,1.822445366,-2.1953539517 H,0,-0.0178710937,2.499028649,-1.0643244773 H,0,-0.0600710855,1.5464919473,-3.3036027118 H,0,-0.020490926,-0.0990339745,-2.6726191265 H,0,2.1783164846,1.0986459799,1.3582056035 H,0,2.8019086265,-1.5162072257,-1.9408653671 H,0,1.9007643766,3.1929944469,-0.2169734524 H,0,-2.0056761781,0.5132718414,-1.5324223066 H,0,-3.0982028016,-1.6873501411,-0.2529944266 H,0,-2.7845255077,-0.005575479,2.9855929144 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532490 0.000000 3 C 2.486060 1.551412 0.000000 4 C 2.866878 2.546712 1.540445 0.000000 5 C 2.394639 2.944264 2.569968 1.539595 0.000000 6 C 3.054832 3.857070 3.347551 2.614697 1.537891 7 O 1.416299 2.411711 3.746760 4.178284 3.598020 8 O 2.454130 1.405794 2.447889 3.077909 3.588612 9 O 2.970229 2.470827 1.425263 2.379462 3.051179 10 O 3.534904 2.968530 2.356189 1.435939 2.446520 11 O 1.414904 2.426618 2.874786 2.444041 1.437845 12 O 3.594565 4.762585 4.582914 3.831516 2.425679 13 P 2.661824 3.959469 5.145028 5.322122 4.346681 14 O 3.841504 4.948946 6.258095 6.647993 5.764999 15 O 2.815173 4.329832 5.112685 5.095777 3.870369 16 O 3.421785 4.628231 5.729333 5.544672 4.464095 17 H 1.095859 2.164665 2.725287 3.208764 2.650310 18 H 2.147063 1.097809 2.177294 3.486554 3.913500 19 H 3.429638 2.159896 1.098171 2.145583 3.481222 20 H 3.811340 3.483125 2.157422 1.099372 2.171007 21 H 3.270407 3.831900 3.476879 2.155975 1.097942 22 H 4.045880 4.625074 3.795126 2.857662 2.154847 23 H 2.881106 3.595971 3.093843 2.879181 2.189875 24 H 2.718938 1.925671 2.488602 2.612780 3.160831 25 H 3.377846 2.675016 1.955788 3.228133 3.940586 26 H 4.035138 3.755272 3.210776 1.970426 2.518250 27 H 3.073528 4.432476 4.575432 4.021617 2.558804 28 H 3.664791 5.138918 5.925995 5.984187 4.762266 29 H 4.253916 5.367765 6.570141 6.449806 5.419864 6 7 8 9 10 6 C 0.000000 7 O 4.237797 0.000000 8 O 4.829454 2.834245 0.000000 9 O 3.136634 4.268850 3.692398 0.000000 10 O 3.832530 4.578240 2.799109 3.579769 0.000000 11 O 2.458197 2.276576 2.928177 3.532029 2.962451 12 O 1.413463 4.424812 5.642609 4.420146 4.850606 13 P 4.683577 1.605835 4.358908 5.493460 5.775425 14 O 6.001444 2.601484 5.310824 6.504960 7.099982 15 O 3.686715 2.535883 5.088357 5.131000 5.866692 16 O 5.060147 2.550102 4.652691 6.339910 5.693336 17 H 2.720252 2.051253 3.379710 2.638465 4.205473 18 H 4.591246 2.676510 2.018568 2.666109 3.969761 19 H 4.345809 4.547792 2.588238 2.093487 2.450533 20 H 2.745557 5.179838 4.088336 2.513944 2.090652 21 H 2.122955 4.275180 4.187125 4.073695 2.567627 22 H 1.095943 5.290707 5.548717 3.487335 4.050557 23 H 1.097606 4.092916 4.794824 2.483705 4.247215 24 H 4.572885 3.273252 0.975629 3.863873 1.996770 25 H 4.017530 4.499863 3.885286 0.969775 4.273032 26 H 3.897427 5.011738 3.535224 4.317670 0.970244 27 H 1.937543 3.663749 5.274607 4.515922 4.952571 28 H 4.381939 3.272792 5.947284 5.795736 6.815125 29 H 6.027557 3.190990 5.262906 7.210090 6.507491 11 12 13 14 15 11 O 0.000000 12 O 2.839215 0.000000 13 P 3.017285 4.366386 0.000000 14 O 4.445535 5.647069 1.476343 0.000000 15 O 2.921825 3.097298 1.631219 2.612594 0.000000 16 O 3.140976 4.582742 1.612430 2.598657 2.548666 17 H 2.073358 3.255604 2.926490 3.960535 2.578678 18 H 3.354504 5.477088 4.218605 4.924836 4.672061 19 H 3.810135 5.621240 6.041323 7.092645 6.153851 20 H 3.380752 4.068240 6.260233 7.586400 5.836622 21 H 1.999991 2.604084 4.826664 6.296266 4.365675 22 H 3.382935 2.025442 5.770253 7.094861 4.736652 23 H 2.821469 2.092910 4.646015 5.812400 3.636264 24 H 2.697217 5.387225 4.655575 5.775959 5.256746 25 H 4.214537 5.228554 5.788942 6.626595 5.551431 26 H 3.141238 4.744126 6.014918 7.407504 6.029050 27 H 2.436486 0.973962 3.427144 4.691319 2.144265 28 H 3.884117 3.665519 2.150296 2.595211 0.972236 29 H 4.078009 5.505421 2.136558 2.579148 3.261119 16 17 18 19 20 16 O 0.000000 17 H 3.982386 0.000000 18 H 5.156301 2.449948 0.000000 19 H 6.565433 3.756765 2.565932 0.000000 20 H 6.511451 3.933600 4.294652 2.536492 0.000000 21 H 4.581430 3.643704 4.867573 4.241869 2.608522 22 H 6.059115 3.723005 5.371856 4.649547 2.561939 23 H 5.356205 2.212394 4.101685 4.119327 2.999843 24 H 4.674067 3.689543 2.809310 2.620180 3.626939 25 H 6.788638 3.000285 2.466461 2.313163 3.396289 26 H 5.703803 4.709857 4.809025 3.398678 2.429592 27 H 3.706949 2.783775 5.091677 5.648563 4.485713 28 H 3.144531 3.270899 5.346954 6.971250 6.671990 29 H 0.971698 4.819552 5.804640 7.356367 7.440538 21 22 23 24 25 21 H 0.000000 22 H 2.433819 0.000000 23 H 3.055577 1.762800 0.000000 24 H 3.557100 5.190703 4.745181 0.000000 25 H 4.984135 4.407733 3.241880 4.255607 0.000000 26 H 2.209243 4.010377 4.534189 2.635246 5.095139 27 H 2.848458 2.826659 2.369795 5.119003 5.234356 28 H 5.260463 5.384625 4.224884 6.180566 6.139179 29 H 5.507200 7.027485 6.297935 5.338305 7.600016 26 27 28 29 26 H 0.000000 27 H 4.916462 0.000000 28 H 6.986325 2.770070 0.000000 29 H 6.514539 4.613921 3.662678 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006764 -0.471018 0.433329 2 6 0 -1.076110 -1.544587 0.586165 3 6 0 -2.439098 -0.815013 0.716028 4 6 0 -2.644380 0.177129 -0.444353 5 6 0 -1.427101 1.089390 -0.681772 6 6 0 -1.281975 2.293476 0.263861 7 8 0 1.271780 -1.088401 0.276881 8 8 0 -1.084906 -2.476373 -0.466429 9 8 0 -2.530994 -0.058848 1.920662 10 8 0 -2.884852 -0.651923 -1.591857 11 8 0 -0.220101 0.309211 -0.725002 12 8 0 -0.165820 3.079040 -0.103517 13 15 0 2.634836 -0.266668 0.063483 14 8 0 3.818927 -0.832487 0.739772 15 8 0 2.239488 1.239803 0.548373 16 8 0 2.783564 -0.122797 -1.535614 17 1 0 0.030545 0.161577 1.327848 18 1 0 -0.875697 -2.107529 1.507096 19 1 0 -3.234819 -1.569259 0.653389 20 1 0 -3.528453 0.792401 -0.224183 21 1 0 -1.495903 1.505102 -1.695639 22 1 0 -2.168490 2.929362 0.159781 23 1 0 -1.238982 1.973418 1.312885 24 1 0 -1.476679 -2.022105 -1.235848 25 1 0 -2.519855 -0.679820 2.665466 26 1 0 -2.856627 -0.093195 -2.384574 27 1 0 0.616399 2.500089 -0.064107 28 1 0 2.962941 1.591709 1.094285 29 1 0 3.617798 -0.535786 -1.814346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7410527 0.3529568 0.2996705 219 basis functions, 336 primitive gaussians, 219 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1511.9744923519 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) SCF Done: E(RPBE+HF-PBE) = -1247.24956352 A.U. after 12 cycles Convg = 0.2968D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 219 NOA= 68 NOB= 68 NVA= 151 NVB= 151 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 119.7018 Anisotropy = 30.9204 XX= 134.7621 YX= -9.2312 ZX= -0.0717 XY= -11.3067 YY= 119.9007 ZY= -14.3062 XZ= -3.9688 YZ= -7.3219 ZZ= 104.4427 Eigenvalues: 97.6633 121.1267 140.3155 2 C Isotropic = 141.2498 Anisotropy = 41.9481 XX= 133.3036 YX= -4.0610 ZX= -8.0617 XY= 2.3205 YY= 137.4297 ZY= 23.7952 XZ= 1.4404 YZ= 20.9825 ZZ= 153.0162 Eigenvalues: 121.3916 133.1427 169.2153 3 C Isotropic = 139.5128 Anisotropy = 44.7673 XX= 128.7249 YX= 2.0949 ZX= 3.3288 XY= -2.1299 YY= 136.5703 ZY= 28.8544 XZ= -0.1029 YZ= 17.0273 ZZ= 153.2433 Eigenvalues: 120.3917 128.7890 169.3577 4 C Isotropic = 143.1053 Anisotropy = 51.0591 XX= 126.4860 YX= 1.7653 ZX= 3.5835 XY= 0.1325 YY= 140.0829 ZY= 20.6892 XZ= 2.9653 YZ= 25.0359 ZZ= 162.7471 Eigenvalues: 125.1486 127.0227 177.1447 5 C Isotropic = 127.6164 Anisotropy = 18.5683 XX= 139.3164 YX= -4.4974 ZX= 9.1438 XY= 2.5710 YY= 131.0757 ZY= 1.9397 XZ= -0.5701 YZ= 6.4619 ZZ= 112.4571 Eigenvalues: 110.8745 131.9795 139.9953 6 C Isotropic = 154.1457 Anisotropy = 56.6830 XX= 173.3361 YX= 25.5618 ZX= -11.8400 XY= 25.1676 YY= 153.5521 ZY= 0.5297 XZ= -9.9203 YZ= 1.6121 ZZ= 135.5489 Eigenvalues: 128.2417 142.2611 191.9344 7 O Isotropic = 238.2093 Anisotropy = 77.2389 XX= 250.7717 YX= 29.0165 ZX= -5.5487 XY= 30.8387 YY= 231.4619 ZY= -38.8622 XZ= -3.6444 YZ= -43.5135 ZZ= 232.3943 Eigenvalues: 185.2015 239.7245 289.7019 8 O Isotropic = 318.5726 Anisotropy = 42.6344 XX= 319.2575 YX= -32.9457 ZX= -6.6775 XY= -18.4820 YY= 319.3317 ZY= -25.9065 XZ= 6.8274 YZ= 4.6649 ZZ= 317.1286 Eigenvalues: 291.3351 317.3872 346.9955 9 O Isotropic = 308.9900 Anisotropy = 87.3178 XX= 285.0495 YX= -13.3381 ZX= -2.6897 XY= -17.9286 YY= 305.5819 ZY= -63.3085 XZ= -0.3748 YZ= -22.3230 ZZ= 336.3385 Eigenvalues: 265.5724 294.1956 367.2019 10 O Isotropic = 297.4673 Anisotropy = 108.7700 XX= 253.7698 YX= 34.9254 ZX= 13.9470 XY= 31.7297 YY= 293.4871 ZY= -63.3748 XZ= 12.1573 YZ= -23.2131 ZZ= 345.1449 Eigenvalues: 225.0022 297.4191 369.9806 11 O Isotropic = 305.1998 Anisotropy = 64.8310 XX= 313.5829 YX= -11.9867 ZX= -38.6913 XY= -32.2355 YY= 272.1185 ZY= -12.6692 XZ= -10.6281 YZ= -34.9365 ZZ= 329.8979 Eigenvalues: 249.6795 317.4994 348.4204 12 O Isotropic = 326.6761 Anisotropy = 35.4098 XX= 307.5438 YX= -6.5643 ZX= 3.1256 XY= -24.1213 YY= 344.6483 ZY= 8.0095 XZ= -17.0572 YZ= -9.7293 ZZ= 327.8360 Eigenvalues: 300.3157 329.4299 350.2826 13 P Isotropic = 435.2635 Anisotropy = 213.8159 XX= 490.0715 YX= -38.7838 ZX= 85.3995 XY= -68.0687 YY= 394.4993 ZY= -45.3642 XZ= 91.0054 YZ= -49.6012 ZZ= 421.2196 Eigenvalues: 354.9912 372.9917 577.8074 14 O Isotropic = 202.9484 Anisotropy = 85.2573 XX= 225.2664 YX= -28.7891 ZX= 38.7653 XY= -21.7138 YY= 188.8346 ZY= -17.6982 XZ= 32.1480 YZ= -7.9451 ZZ= 194.7442 Eigenvalues: 170.2197 178.8390 259.7867 15 O Isotropic = 266.9252 Anisotropy = 96.6808 XX= 243.1078 YX= -33.5398 ZX= 1.4746 XY= -13.3275 YY= 316.5062 ZY= 30.5941 XZ= 13.6371 YZ= 29.0937 ZZ= 241.1617 Eigenvalues: 219.6713 249.7253 331.3791 16 O Isotropic = 249.4465 Anisotropy = 109.1091 XX= 220.3707 YX= -3.1972 ZX= 12.5073 XY= 6.0016 YY= 207.6112 ZY= -20.3014 XZ= -15.9175 YZ= -8.3689 ZZ= 320.3576 Eigenvalues: 205.7220 220.4317 322.1859 17 H Isotropic = 26.5453 Anisotropy = 3.6096 XX= 28.8813 YX= -0.7974 ZX= -0.7454 XY= -0.1586 YY= 24.2081 ZY= 1.1422 XZ= 0.6194 YZ= 1.7559 ZZ= 26.5466 Eigenvalues: 23.4851 27.1993 28.9517 18 H Isotropic = 28.6794 Anisotropy = 7.0676 XX= 25.7437 YX= 0.0978 ZX= 0.2791 XY= -0.5324 YY= 28.7015 ZY= -1.9577 XZ= 0.2669 YZ= -3.8151 ZZ= 31.5929 Eigenvalues: 25.7266 26.9204 33.3911 19 H Isotropic = 28.0747 Anisotropy = 7.3194 XX= 29.0762 YX= 4.2499 ZX= -1.3530 XY= 4.4032 YY= 27.9762 ZY= 0.2295 XZ= -0.9874 YZ= 0.5700 ZZ= 27.1715 Eigenvalues: 23.8170 27.4527 32.9543 20 H Isotropic = 28.5408 Anisotropy = 7.2155 XX= 31.1466 YX= -2.2978 ZX= 0.9727 XY= -4.1382 YY= 27.8577 ZY= 2.5492 XZ= -0.9639 YZ= 2.0933 ZZ= 26.6180 Eigenvalues: 24.1692 28.1020 33.3511 21 H Isotropic = 28.2526 Anisotropy = 8.6942 XX= 27.1048 YX= -1.8832 ZX= 3.9971 XY= -1.6805 YY= 28.3624 ZY= -3.2136 XZ= 2.5856 YZ= -3.2761 ZZ= 29.2906 Eigenvalues: 24.6171 26.0920 34.0488 22 H Isotropic = 28.8220 Anisotropy = 8.4989 XX= 32.2993 YX= -3.9420 ZX= -1.0629 XY= -1.2570 YY= 31.0657 ZY= 0.4682 XZ= -1.0536 YZ= 0.8339 ZZ= 23.1011 Eigenvalues: 22.9639 29.0143 34.4880 23 H Isotropic = 27.5750 Anisotropy = 6.0275 XX= 24.3555 YX= 2.4189 ZX= -3.9245 XY= 2.4792 YY= 28.7792 ZY= -0.8925 XZ= -1.5268 YZ= -0.0480 ZZ= 29.5903 Eigenvalues: 22.4875 28.6442 31.5934 24 H Isotropic = 29.4174 Anisotropy = 18.3235 XX= 24.1792 YX= -4.0820 ZX= 9.4110 XY= -6.1564 YY= 29.4356 ZY= -3.3222 XZ= 7.4491 YZ= -2.9175 ZZ= 34.6375 Eigenvalues: 18.5733 28.0460 41.6331 25 H Isotropic = 32.4673 Anisotropy = 20.2336 XX= 24.1570 YX= -0.4429 ZX= -2.4725 XY= 0.1858 YY= 31.0272 ZY= -6.9611 XZ= -2.7570 YZ= -7.3710 ZZ= 42.2176 Eigenvalues: 23.5225 27.9229 45.9563 26 H Isotropic = 32.4126 Anisotropy = 18.8623 XX= 25.0283 YX= 0.9852 ZX= 3.3651 XY= 0.1415 YY= 30.0376 ZY= -5.4719 XZ= 3.3548 YZ= -6.3109 ZZ= 42.1720 Eigenvalues: 23.7957 28.4547 44.9875 27 H Isotropic = 30.1525 Anisotropy = 22.9758 XX= 40.6313 YX= -6.8917 ZX= 1.3039 XY= -8.5713 YY= 32.7306 ZY= -1.5790 XZ= 2.0021 YZ= 0.3199 ZZ= 17.0957 Eigenvalues: 16.9796 28.0083 45.4697 28 H Isotropic = 29.3191 Anisotropy = 19.6567 XX= 30.8433 YX= 5.8063 ZX= 6.9425 XY= 6.2067 YY= 29.3016 ZY= 6.2325 XZ= 7.1144 YZ= 6.8253 ZZ= 27.8125 Eigenvalues: 21.4996 24.0342 42.4236 29 H Isotropic = 28.7148 Anisotropy = 19.1374 XX= 33.5365 YX= -4.6959 ZX= -8.3945 XY= -4.6150 YY= 23.1945 ZY= 2.9478 XZ= -7.8739 YZ= 2.7259 ZZ= 29.4134 Eigenvalues: 21.3815 23.2898 41.4731 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.93335 -19.16734 -19.16143 -19.15029 -19.14701 Alpha occ. eigenvalues -- -19.14243 -19.13438 -19.09628 -19.08829 -19.07378 Alpha occ. eigenvalues -- -10.29688 -10.25189 -10.24669 -10.24538 -10.23443 Alpha occ. eigenvalues -- -10.21925 -6.72614 -4.85894 -4.85819 -4.85765 Alpha occ. eigenvalues -- -1.14709 -1.11069 -1.08291 -1.06991 -1.06804 Alpha occ. eigenvalues -- -1.06017 -1.04185 -1.02972 -0.99160 -0.81943 Alpha occ. eigenvalues -- -0.80342 -0.73334 -0.68765 -0.66533 -0.64354 Alpha occ. eigenvalues -- -0.59755 -0.58209 -0.57376 -0.56067 -0.54356 Alpha occ. eigenvalues -- -0.53853 -0.51721 -0.49253 -0.48659 -0.47953 Alpha occ. eigenvalues -- -0.46621 -0.45532 -0.44100 -0.43605 -0.43265 Alpha occ. eigenvalues -- -0.41492 -0.39743 -0.38622 -0.37980 -0.37326 Alpha occ. eigenvalues -- -0.36910 -0.35843 -0.35529 -0.33641 -0.32438 Alpha occ. eigenvalues -- -0.32063 -0.30173 -0.30127 -0.29598 -0.29209 Alpha occ. eigenvalues -- -0.29030 -0.25704 -0.24492 Alpha virt. eigenvalues -- 0.05710 0.06994 0.08986 0.10733 0.11152 Alpha virt. eigenvalues -- 0.12911 0.13007 0.14434 0.15505 0.16339 Alpha virt. eigenvalues -- 0.16575 0.17934 0.18823 0.19158 0.20073 Alpha virt. eigenvalues -- 0.20527 0.22352 0.22440 0.22908 0.24232 Alpha virt. eigenvalues -- 0.24753 0.25752 0.27251 0.28535 0.29400 Alpha virt. eigenvalues -- 0.32158 0.32929 0.33561 0.36299 0.47124 Alpha virt. eigenvalues -- 0.48734 0.50140 0.57000 0.62751 0.66585 Alpha virt. eigenvalues -- 0.68079 0.69406 0.71184 0.73357 0.74772 Alpha virt. eigenvalues -- 0.76366 0.77205 0.78666 0.80388 0.80835 Alpha virt. eigenvalues -- 0.81563 0.85830 0.87234 0.88412 0.91902 Alpha virt. eigenvalues -- 0.92570 0.94073 0.97417 0.99487 1.00004 Alpha virt. eigenvalues -- 1.02137 1.03158 1.03622 1.04944 1.05899 Alpha virt. eigenvalues -- 1.07446 1.08322 1.10111 1.10876 1.12401 Alpha virt. eigenvalues -- 1.15617 1.17466 1.24463 1.28991 1.44759 Alpha virt. eigenvalues -- 1.47386 1.49289 1.53707 1.54628 1.55518 Alpha virt. eigenvalues -- 1.55836 1.56745 1.57557 1.58517 1.58851 Alpha virt. eigenvalues -- 1.60368 1.61849 1.62235 1.63712 1.64710 Alpha virt. eigenvalues -- 1.65802 1.67199 1.69222 1.70856 1.70953 Alpha virt. eigenvalues -- 1.73155 1.75828 1.76497 1.80687 1.83727 Alpha virt. eigenvalues -- 1.88612 1.92530 2.00271 2.01571 2.02387 Alpha virt. eigenvalues -- 2.03345 2.06013 2.06713 2.07941 2.08677 Alpha virt. eigenvalues -- 2.08852 2.11197 2.13138 2.14007 2.16562 Alpha virt. eigenvalues -- 2.17420 2.18867 2.23187 2.25232 2.28290 Alpha virt. eigenvalues -- 2.29386 2.31732 2.34251 2.38252 2.40083 Alpha virt. eigenvalues -- 2.42193 2.43428 2.47267 2.48297 2.51979 Alpha virt. eigenvalues -- 2.54032 2.59253 2.61046 2.63805 2.64798 Alpha virt. eigenvalues -- 2.66625 2.68811 2.71291 2.75928 2.77382 Alpha virt. eigenvalues -- 2.79379 2.81239 2.82828 2.84444 2.85060 Alpha virt. eigenvalues -- 2.88676 2.92813 3.01512 3.14987 3.17143 Alpha virt. eigenvalues -- 3.26115 3.27935 3.36672 3.37761 3.45475 Alpha virt. eigenvalues -- 3.63927 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.386512 2 C 0.034434 3 C 0.028765 4 C 0.048786 5 C -0.013363 6 C -0.011765 7 O -0.573633 8 O -0.472387 9 O -0.474707 10 O -0.469186 11 O -0.526696 12 O -0.495334 13 P 1.194718 14 O -0.510604 15 O -0.526164 16 O -0.485866 17 H 0.159347 18 H 0.175679 19 H 0.194111 20 H 0.179160 21 H 0.191429 22 H 0.156280 23 H 0.149297 24 H 0.257749 25 H 0.268084 26 H 0.271343 27 H 0.255370 28 H 0.307128 29 H 0.301512 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545859 2 C 0.210113 3 C 0.222876 4 C 0.227946 5 C 0.178066 6 C 0.293813 7 O -0.573633 8 O -0.214638 9 O -0.206624 10 O -0.197843 11 O -0.526696 12 O -0.239963 13 P 1.194718 14 O -0.510604 15 O -0.219036 16 O -0.184353 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3836.6939 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1126 Y= 1.4473 Z= 0.3395 Tot= 2.5832 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H13O9P1\MILO\09-Jan-2007\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\alpha_D_glucose_1_ph osphate_13622\\0,1\C,0,0.3495165638,-0.5134917794,0.1544091535\C,0,1.8 683433672,-0.5177724263,0.3585469223\C,0,2.5089933072,0.1161711139,-0. 9042125558\C,0,1.8820074964,1.490051973,-1.2080412971\C,0,0.3426795048 ,1.4693922668,-1.1881325594\C,0,-0.348807651,0.9241575495,-2.448955131 2\O,0,-0.2870399581,-1.0537078605,1.2984650346\O,0,2.2714664312,0.1431 469688,1.5319753677\O,0,2.3150857628,-0.6868159531,-2.0656711318\O,0,2 .3882030618,2.3549131288,-0.1795949299\O,0,-0.1318971569,0.8076364007, -0.0031204151\O,0,-1.753353725,1.0216293238,-2.3239452748\P,0,-1.88124 94112,-1.1787905116,1.4452878122\O,0,-2.3527566876,-2.399569943,2.1286 378098\O,0,-2.4085842952,-1.0216134358,-0.0903187663\O,0,-2.3401913034 ,0.1989984147,2.1460013315\H,0,0.0907432233,-1.1263987919,-0.716388937 8\H,0,2.2006999141,-1.559987711,0.450799344\H,0,3.5760775899,0.2755442 263,-0.6994896867\H,0,2.2332159781,1.822445366,-2.1953539517\H,0,-0.01 78710937,2.499028649,-1.0643244773\H,0,-0.0600710855,1.5464919473,-3.3 036027118\H,0,-0.020490926,-0.0990339745,-2.6726191265\H,0,2.178316484 6,1.0986459799,1.3582056035\H,0,2.8019086265,-1.5162072257,-1.94086536 71\H,0,1.9007643766,3.1929944469,-0.2169734524\H,0,-2.0056761781,0.513 2718414,-1.5324223066\H,0,-3.0982028016,-1.6873501411,-0.2529944266\H, 0,-2.7845255077,-0.005575479,2.9855929144\\Version=IA64L-G03RevC.02\St ate=1-A\HF=-1247.2495635\RMSD=2.968e-09\Dipole=0.3239072,0.3740798,-0. 8877275\PG=C01 [X(C6H13O9P1)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 1 minutes 55.2 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 20:18:26 2007.