Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 Entering Link 1 = D:\g03w\l1.exe PID= 2244. 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 D.01, 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, V. Bakken, 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: IA32W-G03RevD.01 13-Oct-2005 16-Feb-2008 ****************************************** %chk=NEDfinal.chk %mem=1700mb ---------------------------------------------------------------------- #p B3LYP/GEN PSEUDO=READ opt=(restart) GFinput GFprint iop(6/7= 3) scf =(save, restart) ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,35=1/3; 2/9=110,17=6,18=5,40=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,74=-5,82=7/1,2,3; 4/5=7/1; 5/5=2,36=1/2; 6/7=3,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=3,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,36=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Feb 16 18:52:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "NEDfinal.chk". Title: Optimised geometry Route: #p B3LYP/GEN PSEUDO=READ opt GFinput GFprint iop(6/7= 3) scf=( save) Internal Forces: Max 0.000049452 RMS 0.000006268 Search for a local minimum. Step number 156 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102 103104105106107 108109110111112 113114115116117 118119120121122 123124125126127 128129130131132 133134135136137 138139140141142 143144145146147 148149150151152 153154155156 10 Eigenvalues --- 0.00024 0.00097 0.00164 0.00348 0.00498 Eigenvalues --- 0.00560 0.01486 0.01682 0.01729 0.01921 Eigenvalues --- 0.01987 0.02060 0.02073 0.02088 0.02099 Eigenvalues --- 0.02115 0.02123 0.02128 0.02132 0.02135 Eigenvalues --- 0.02136 0.02142 0.02205 0.02252 0.02563 Eigenvalues --- 0.02726 0.03644 0.03910 0.05519 0.07156 Eigenvalues --- 0.11981 0.13576 0.14707 0.14767 0.14886 Eigenvalues --- 0.15905 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16030 0.16042 Eigenvalues --- 0.16213 0.17617 0.20140 0.21983 0.22001 Eigenvalues --- 0.22003 0.22011 0.22298 0.23481 0.23494 Eigenvalues --- 0.23695 0.24526 0.24924 0.25122 0.25636 Eigenvalues --- 0.26243 0.29285 0.32180 0.35139 0.35149 Eigenvalues --- 0.35173 0.35179 0.35187 0.35196 0.35200 Eigenvalues --- 0.35212 0.35225 0.35247 0.36168 0.41627 Eigenvalues --- 0.41676 0.41814 0.41909 0.42631 0.45303 Eigenvalues --- 0.45362 0.45817 0.45919 0.46072 0.46212 Eigenvalues --- 0.46222 0.46283 0.50697 0.78475 0.89045 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.29699515D-06. Quartic linear search produced a step of -0.85926. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.00952250 RMS(Int)= 0.00002595 Iteration 2 RMS(Cart)= 0.00005236 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00001 0.00001 2.67469 R2 2.59633 0.00000 0.00000 0.00001 0.00001 2.59634 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37210 0.00000 0.00000 -0.00001 -0.00001 2.37208 R5 2.33413 -0.00001 0.00000 0.00001 0.00001 2.33414 R6 4.82519 0.00000 -0.00001 0.00030 0.00029 4.82549 R7 3.39168 0.00000 0.00001 -0.00006 -0.00005 3.39163 R8 3.29444 0.00000 0.00000 -0.00001 -0.00001 3.29443 R9 4.60152 0.00000 0.00000 0.00003 0.00002 4.60154 R10 4.65799 0.00001 -0.00001 0.00003 0.00002 4.65801 R11 3.99286 0.00000 0.00000 0.00000 0.00000 3.99286 R12 3.99042 0.00000 0.00000 0.00002 0.00002 3.99044 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64116 R17 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R18 2.64966 0.00000 0.00000 0.00000 0.00000 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65128 0.00000 0.00000 0.00000 0.00000 2.65129 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64163 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63806 0.00000 0.00000 0.00001 0.00001 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63805 0.00000 0.00000 0.00000 0.00000 2.63804 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65105 0.00000 0.00000 0.00001 0.00001 2.65106 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65081 0.00000 0.00000 -0.00001 -0.00001 2.65079 R34 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05360 A1 2.26354 0.00000 0.00000 -0.00006 -0.00006 2.26347 A2 1.91585 0.00000 0.00000 0.00005 0.00005 1.91590 A3 2.10380 0.00000 0.00000 0.00002 0.00002 2.10382 A4 2.12733 0.00001 0.00000 -0.00004 -0.00005 2.12728 A5 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 A6 2.12722 0.00000 0.00000 0.00004 0.00004 2.12726 A7 2.24894 -0.00001 0.00007 -0.00049 -0.00042 2.24852 A8 2.04340 -0.00001 0.00000 -0.00002 -0.00003 2.04338 A9 2.33228 0.00000 0.00000 -0.00006 -0.00006 2.33222 A10 1.90704 0.00001 0.00000 0.00008 0.00008 1.90713 A11 1.79290 -0.00001 0.00001 -0.00018 -0.00018 1.79273 A12 1.91532 0.00000 0.00003 0.00009 0.00012 1.91544 A13 1.41133 0.00000 0.00000 -0.00016 -0.00016 1.41117 A14 1.82863 -0.00001 -0.00006 -0.00048 -0.00055 1.82808 A15 3.04063 0.00000 0.00000 0.00010 0.00008 3.04071 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09181 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 -0.00001 -0.00001 2.09773 A23 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 A24 2.10630 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13396 0.00000 0.00001 0.00009 0.00010 2.13405 A26 2.06456 0.00000 -0.00001 -0.00010 -0.00011 2.06445 A27 2.08466 0.00000 0.00000 0.00001 0.00002 2.08467 A28 2.09647 0.00000 0.00000 -0.00001 -0.00001 2.09646 A29 2.10167 0.00000 0.00000 0.00001 0.00001 2.10168 A30 2.08504 0.00000 0.00000 0.00001 0.00001 2.08505 A31 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08795 0.00000 0.00000 0.00000 -0.00001 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 0.00000 0.00001 0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09553 A39 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A40 2.09737 0.00000 0.00000 -0.00001 -0.00001 2.09736 A41 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07745 0.00000 0.00000 -0.00001 -0.00001 2.07744 A45 2.10740 0.00000 0.00000 0.00001 0.00001 2.10740 A46 2.09756 -0.00001 0.00002 -0.00022 -0.00020 2.09736 A47 2.10279 0.00001 -0.00002 0.00021 0.00019 2.10298 A48 2.08283 0.00000 0.00000 0.00001 0.00001 2.08284 A49 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09825 A50 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07729 A51 2.10763 0.00000 0.00000 0.00001 0.00001 2.10765 A52 3.16387 0.00000 0.00001 -0.00014 -0.00012 3.16374 A53 3.08347 -0.00005 0.00015 -0.00165 -0.00149 3.08198 D1 -0.02636 0.00000 -0.00003 0.00102 0.00099 -0.02537 D2 3.09481 0.00001 -0.00004 0.00097 0.00093 3.09574 D3 3.11551 0.00000 -0.00002 0.00081 0.00078 3.11629 D4 -0.04650 0.00001 -0.00003 0.00075 0.00072 -0.04578 D5 -3.03834 0.00000 -0.00002 0.00037 0.00035 -3.03799 D6 0.14010 0.00000 -0.00002 0.00042 0.00040 0.14050 D7 0.10294 0.00000 -0.00003 0.00061 0.00058 0.10352 D8 -3.00180 0.00000 -0.00003 0.00065 0.00062 -3.00118 D9 -0.58096 0.00000 0.00012 -0.00183 -0.00171 -0.58267 D10 2.58221 -0.00001 0.00013 -0.00178 -0.00165 2.58056 D11 0.77319 0.00000 -0.00014 0.00123 0.00109 0.77428 D12 -2.39165 0.00000 -0.00042 -0.00111 -0.00152 -2.39317 D13 0.81132 0.00000 0.00007 0.00011 0.00018 0.81150 D14 -2.35852 0.00000 0.00007 0.00007 0.00014 -2.35838 D15 0.31187 0.00000 -0.00005 -0.00056 -0.00061 0.31126 D16 -2.79497 0.00000 -0.00004 -0.00052 -0.00056 -2.79553 D17 1.57183 0.00003 -0.00128 0.01607 0.01479 1.58663 D18 -1.58171 0.00003 -0.00131 0.01652 0.01521 -1.56650 D19 -0.48403 0.00000 0.00009 -0.00012 -0.00003 -0.48407 D20 2.88246 -0.00001 0.00278 0.02316 0.02594 2.90840 D21 -3.13961 0.00000 0.00005 -0.00247 -0.00242 3.14116 D22 0.00589 0.00000 0.00000 -0.00289 -0.00289 0.00300 D23 -0.22773 0.00000 -0.00270 -0.02623 -0.02893 -0.25666 D24 2.91776 0.00000 -0.00275 -0.02665 -0.02940 2.88836 D25 0.00010 0.00000 0.00000 0.00006 0.00006 0.00016 D26 -3.14113 0.00000 -0.00001 0.00013 0.00012 -3.14100 D27 3.14109 0.00000 -0.00001 0.00012 0.00010 3.14119 D28 -0.00014 0.00000 -0.00002 0.00019 0.00017 0.00003 D29 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00053 D30 3.14118 0.00000 0.00000 -0.00008 -0.00008 3.14110 D31 -3.14152 0.00000 0.00001 -0.00005 -0.00004 -3.14156 D32 0.00019 0.00000 0.00001 -0.00014 -0.00013 0.00006 D33 0.00079 0.00000 0.00001 -0.00001 -0.00001 0.00079 D34 -3.14018 0.00000 0.00002 -0.00013 -0.00012 -3.14029 D35 -3.14116 0.00000 0.00001 -0.00008 -0.00007 -3.14123 D36 0.00105 -0.00001 0.00002 -0.00020 -0.00018 0.00087 D37 -3.13889 0.00000 -0.00006 -0.00053 -0.00059 -3.13949 D38 -0.00125 0.00000 0.00000 -0.00011 -0.00011 -0.00136 D39 0.00207 0.00000 -0.00006 -0.00041 -0.00048 0.00159 D40 3.13971 0.00000 -0.00001 0.00001 0.00000 3.13971 D41 3.13862 0.00000 0.00005 0.00059 0.00064 3.13926 D42 -0.00187 0.00000 0.00004 0.00078 0.00082 -0.00105 D43 0.00082 0.00000 0.00000 0.00018 0.00018 0.00099 D44 -3.13968 0.00000 -0.00001 0.00037 0.00036 -3.13932 D45 0.00007 0.00000 0.00000 -0.00013 -0.00012 -0.00005 D46 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14151 D47 3.14058 0.00000 0.00001 -0.00032 -0.00031 3.14027 D48 -0.00114 0.00000 0.00001 -0.00023 -0.00022 -0.00136 D49 -0.00057 0.00000 -0.00001 0.00007 0.00006 -0.00051 D50 -3.14141 0.00000 -0.00001 0.00011 0.00010 -3.14131 D51 3.14018 0.00000 0.00000 0.00002 0.00002 3.14020 D52 -0.00066 0.00000 -0.00001 0.00007 0.00006 -0.00060 D53 0.00033 0.00000 0.00001 -0.00005 -0.00005 0.00028 D54 3.14046 0.00000 0.00001 -0.00005 -0.00004 3.14042 D55 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00019 0.00000 0.00000 -0.00005 -0.00004 0.00015 D58 -3.14061 0.00000 0.00001 -0.00005 -0.00005 -3.14065 D59 3.14104 0.00000 0.00001 -0.00009 -0.00008 3.14095 D60 0.00024 0.00000 0.00001 -0.00010 -0.00009 0.00015 D61 0.00042 0.00000 0.00000 0.00001 0.00001 0.00044 D62 -3.14017 0.00000 0.00000 0.00002 0.00002 -3.14015 D63 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D64 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D65 -3.13979 0.00000 -0.00001 0.00009 0.00008 -3.13971 D66 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D67 0.00079 0.00000 -0.00001 0.00008 0.00007 0.00086 D68 3.13992 0.00000 0.00000 -0.00001 -0.00001 3.13991 D69 3.13940 0.00000 0.00001 -0.00007 -0.00006 3.13934 D70 -0.00071 0.00000 0.00001 -0.00008 -0.00007 -0.00078 D71 0.00029 0.00000 0.00000 0.00002 0.00002 0.00030 D72 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.036000 0.001800 NO RMS Displacement 0.009535 0.001200 NO Predicted change in Energy=-4.644616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 18:52:39 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237374 0.483479 -0.925128 2 7 0 -0.607109 1.599440 -0.713485 3 8 0 -1.651475 1.518879 -0.021769 4 8 0 -0.246552 2.662292 -1.229229 5 6 0 0.131543 -0.800124 -0.446771 6 16 0 1.491550 -1.917466 -0.797683 7 16 0 -1.104860 -1.657452 0.433865 8 80 0 3.445447 -0.574463 -0.242704 9 80 0 -3.248586 -0.455958 0.242444 10 6 0 -7.699500 1.618558 0.023234 11 6 0 -7.599212 0.236956 0.198286 12 6 0 -6.343684 -0.373544 0.264128 13 6 0 -5.177920 0.397978 0.155726 14 6 0 -5.283344 1.785832 -0.020787 15 6 0 -6.541746 2.390993 -0.086367 16 6 0 6.943617 2.077194 -0.301997 17 6 0 7.447609 2.000989 0.997627 18 6 0 6.813820 1.192416 1.942781 19 6 0 5.677078 0.459657 1.590974 20 6 0 5.166283 0.531557 0.286371 21 6 0 5.807371 1.346001 -0.658809 22 1 0 1.060282 0.764312 -1.565593 23 1 0 -8.676856 2.091331 -0.028084 24 1 0 -8.497784 -0.369093 0.283626 25 1 0 -6.285494 -1.450057 0.399472 26 1 0 -4.390223 2.398704 -0.108772 27 1 0 -6.614210 3.467027 -0.223227 28 1 0 7.432513 2.706223 -1.041363 29 1 0 8.331089 2.570524 1.273189 30 1 0 7.201558 1.130147 2.956282 31 1 0 5.197661 -0.162763 2.341787 32 1 0 5.430499 1.420134 -1.675388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415385 0.000000 3 O 2.335779 1.255253 0.000000 4 O 2.252529 1.235171 2.176961 0.000000 5 C 1.373923 2.524807 2.955936 3.569807 0.000000 6 S 2.711778 4.096351 4.721135 4.917461 1.794773 7 S 2.869154 3.488770 3.255069 4.707735 1.743337 8 Hg 3.446255 4.622846 5.514482 5.008061 3.327841 9 Hg 3.794428 3.480784 2.553537 4.571816 3.466805 10 C 8.073522 7.130577 6.049013 7.629185 8.209517 11 C 7.920538 7.181726 6.088294 7.872843 7.826635 12 C 6.742340 6.144646 5.067526 6.972906 6.528086 13 C 5.522768 4.805346 3.704556 5.600322 5.476208 14 C 5.743892 4.730935 3.641667 5.253359 6.015783 15 C 7.092151 6.019946 4.967847 6.403842 7.405803 16 C 6.921120 7.577007 8.617764 7.273282 7.396233 17 C 7.614939 8.244248 9.168693 8.037184 7.966011 18 C 7.209516 7.892503 8.696393 7.878518 7.371091 19 C 5.993472 6.789745 7.578297 6.920588 6.040894 20 C 5.075842 5.955849 6.895765 6.011311 5.259227 21 C 5.642670 6.419718 7.487996 6.221574 6.071724 22 H 1.079926 2.050298 3.210357 2.328795 2.135832 23 H 9.102383 8.113726 7.048668 8.534563 9.280286 24 H 8.859512 8.193418 7.108421 8.919689 8.670903 25 H 6.931158 6.540807 5.519616 7.485513 6.505145 26 H 5.074365 3.913624 2.877916 4.300571 5.549155 27 H 7.505893 6.309793 5.335223 6.496668 7.985220 28 H 7.531541 8.122068 9.217819 7.681488 8.121094 29 H 8.642718 9.207674 10.120991 8.935684 9.030619 30 H 7.998961 8.640759 9.348588 8.679880 8.080336 31 H 5.974513 6.792304 7.438076 7.097362 5.817889 32 H 5.329987 6.116382 7.273140 5.828459 5.875200 6 7 8 9 10 6 S 0.000000 7 S 2.885422 0.000000 8 Hg 2.435031 4.726088 0.000000 9 Hg 5.068210 2.464912 6.712636 0.000000 10 C 9.881941 7.374967 11.361774 4.915517 0.000000 11 C 9.395501 6.769113 11.083202 4.405681 1.396254 12 C 8.056179 5.396528 9.804302 3.096271 2.421722 13 C 7.124051 4.570774 8.687166 2.111648 2.804592 14 C 7.759973 5.433475 9.045001 3.038940 2.422339 15 C 9.143448 6.798550 10.419328 4.365564 1.396088 16 C 6.777024 8.903204 4.389988 10.516381 14.653907 17 C 7.352011 9.319160 4.918198 11.000703 15.183234 18 C 6.745967 8.550091 4.386814 10.337325 14.645911 19 C 5.373550 7.198314 3.067891 9.073277 13.517902 20 C 4.547147 6.643850 2.112930 8.472728 12.914301 21 C 5.412561 7.615353 3.072460 9.277373 13.526826 22 H 2.822696 3.814527 3.038317 4.829534 8.943595 23 H 10.957153 8.461791 12.413813 6.002331 1.086910 24 H 10.166291 7.505849 11.956587 5.250079 2.157735 25 H 7.882516 5.184898 9.791337 3.199329 3.399613 26 H 7.327972 5.247902 8.381849 3.094476 3.402552 27 H 9.748133 7.552814 10.841159 5.189806 2.157645 28 H 7.532126 9.700757 5.224697 11.213091 15.208359 29 H 8.438594 10.373880 6.004863 12.012947 16.107402 30 H 7.482273 9.117559 5.219921 10.912660 15.194830 31 H 5.164350 6.752483 3.149498 8.708173 13.224430 32 H 5.236914 7.525384 3.157758 9.084289 13.240905 11 12 13 14 15 11 C 0.000000 12 C 1.397640 0.000000 13 C 2.427013 1.402142 0.000000 14 C 2.794683 2.422478 1.403000 0.000000 15 C 2.416431 2.793696 2.427084 1.397890 0.000000 16 C 14.667332 13.523275 12.245854 12.233665 13.490737 17 C 15.170945 14.013428 12.754702 12.773434 14.036709 18 C 14.549627 13.356272 12.150166 12.269846 13.561901 19 C 13.350994 12.122436 10.949645 11.157391 12.483717 20 C 12.769197 11.545520 10.345890 10.529115 11.860623 21 C 13.479653 12.306777 11.056167 11.117755 12.406465 22 H 8.853034 7.711116 6.481690 6.608444 7.913598 23 H 2.156679 3.406565 3.891501 3.407243 2.156824 24 H 1.087203 2.154193 3.409729 3.881880 3.403095 25 H 2.147637 1.086548 2.168264 3.413488 3.880126 26 H 3.881371 3.411805 2.166409 1.086746 2.151653 27 H 3.403125 3.880809 3.409632 2.153741 1.087120 28 H 15.283545 14.176490 12.875715 12.789907 14.010400 29 H 16.136153 15.001156 13.728146 13.698281 14.935925 30 H 15.082014 13.891809 12.713405 12.851679 14.132440 31 H 12.981307 11.728756 10.618191 10.919260 12.256887 32 H 13.216805 12.066913 10.813711 10.847022 12.116196 16 17 18 19 20 16 C 0.000000 17 C 1.396007 0.000000 18 C 2.416342 1.395993 0.000000 19 C 2.793544 2.421269 1.397457 0.000000 20 C 2.427774 2.805275 2.427922 1.402880 0.000000 21 C 1.397502 2.421398 2.793706 2.421591 1.402739 22 H 6.159055 6.992668 6.752418 5.601030 4.510342 23 H 15.622881 16.157308 15.641400 14.536819 13.934284 24 H 15.644940 16.136376 15.480191 14.259127 13.693717 25 H 13.709228 14.172707 13.452007 12.172502 11.622512 26 H 11.340046 11.896074 11.454021 10.392285 9.745213 27 H 13.629105 14.190648 13.790483 12.783245 12.151406 28 H 1.086904 2.157559 3.402868 3.880440 3.409963 29 H 2.156309 1.086666 2.156303 3.405954 3.891940 30 H 3.402912 2.157600 1.086924 2.153524 3.410144 31 H 3.880123 3.398655 2.146551 1.086723 2.169746 32 H 2.146498 3.398695 3.880281 3.413567 2.169764 21 22 23 24 25 21 C 0.000000 22 H 4.867799 0.000000 23 H 14.517099 9.946696 0.000000 24 H 14.438393 9.801064 2.486547 0.000000 25 H 12.456937 7.919933 4.294513 2.464981 0.000000 26 H 10.266531 5.873804 4.298396 4.968574 4.320107 27 H 12.608891 8.246480 2.486992 4.303553 4.967245 28 H 2.153518 6.682152 16.152913 16.278437 14.406054 29 H 3.406057 8.011599 17.064382 17.112322 15.184629 30 H 3.880623 7.635212 16.185004 15.995629 13.967653 31 H 3.413457 5.765846 14.254804 13.850769 11.717191 32 H 1.086721 4.420515 14.219057 14.178722 12.239589 26 27 28 29 30 26 H 0.000000 27 H 2.469925 0.000000 28 H 11.863447 14.091082 0.000000 29 H 12.797309 15.046758 2.486565 0.000000 30 H 12.057081 14.368219 4.303315 2.486629 0.000000 31 H 10.222224 12.620418 4.967026 4.293149 2.462687 32 H 9.992921 12.303396 2.462533 4.293126 4.967203 31 32 31 H 0.000000 32 H 4.324057 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236598 0.486692 -0.923689 2 7 0 -0.608036 1.602027 -0.709368 3 8 0 -1.652270 1.519721 -0.017660 4 8 0 -0.247744 2.666109 -1.222757 5 6 0 0.131063 -0.798012 -0.448230 6 16 0 1.491196 -1.914328 -0.801911 7 16 0 -1.105047 -1.657546 0.430666 8 80 0 3.444964 -0.572262 -0.244215 9 80 0 -3.249006 -0.455978 0.242339 10 6 0 -7.700303 1.618287 0.028598 11 6 0 -7.599755 0.236307 0.200495 12 6 0 -6.344114 -0.374131 0.264736 13 6 0 -5.178498 0.397830 0.157889 14 6 0 -5.284184 1.786064 -0.015454 15 6 0 -6.542697 2.391162 -0.079445 16 6 0 6.942681 2.080108 -0.298080 17 6 0 7.446907 2.001036 1.001282 18 6 0 6.813414 1.190211 1.944705 19 6 0 5.676734 0.458064 1.591428 20 6 0 5.165705 0.532841 0.287078 21 6 0 5.806496 1.349538 -0.656358 22 1 0 1.059350 0.769116 -1.563654 23 1 0 -8.677747 2.091011 -0.021480 24 1 0 -8.498212 -0.370084 0.284611 25 1 0 -6.285722 -1.450939 0.397624 26 1 0 -4.391180 2.399283 -0.102198 27 1 0 -6.615364 3.467492 -0.213848 28 1 0 7.431346 2.710897 -1.036098 29 1 0 8.330339 2.570091 1.277988 30 1 0 7.201335 1.125706 2.957996 31 1 0 5.197549 -0.166140 2.340906 32 1 0 5.429439 1.425916 -1.672702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4823043 0.0444806 0.0421698 Leave Link 202 at Sat Feb 16 18:52:45 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8865057048 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 18:52:49 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15935. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 18:52:57 2008, MaxMem= 222822400 cpu: 6.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 18:52:59 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Skipping rotation of guess because NAtoms(RWF)= 32 differs from NAtoms(Chk)= 0. SCF restart from the checkpoint file: NEDfinal.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 16 18:53:03 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14045703919 DIIS: error= 2.68D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14045703919 IErMin= 1 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=3.23D-07 OVMax= 4.56D-07 SCF Done: E(RB+HF-LYP) = -1849.14045704 A.U. after 1 cycles Convg = 0.4501D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709087701D+03 PE=-8.398903859088D+03 EE= 2.850167808644D+03 Leave Link 502 at Sat Feb 16 18:54:33 2008, MaxMem= 222822400 cpu: 88.0 (Enter D:\g03w\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87045 -88.86958 -19.17199 -19.16882 -14.56269 Alpha occ. eigenvalues -- -10.28542 -10.23614 -10.21605 -10.20247 -10.20246 Alpha occ. eigenvalues -- -10.20032 -10.19901 -10.19830 -10.19816 -10.18812 Alpha occ. eigenvalues -- -10.18579 -10.18540 -10.18515 -10.18417 -7.94625 Alpha occ. eigenvalues -- -7.94534 -5.91030 -5.90938 -5.90572 -5.90382 Alpha occ. eigenvalues -- -5.90169 -5.90155 -4.57826 -4.55508 -2.67042 Alpha occ. eigenvalues -- -2.66295 -2.66260 -2.64815 -2.64072 -2.63869 Alpha occ. eigenvalues -- -1.21242 -1.03623 -0.86353 -0.86125 -0.84898 Alpha occ. eigenvalues -- -0.78766 -0.75802 -0.75427 -0.74345 -0.73982 Alpha occ. eigenvalues -- -0.71357 -0.65006 -0.61680 -0.61029 -0.60241 Alpha occ. eigenvalues -- -0.59607 -0.57319 -0.54065 -0.53051 -0.52465 Alpha occ. eigenvalues -- -0.51941 -0.51241 -0.50151 -0.49777 -0.49699 Alpha occ. eigenvalues -- -0.48357 -0.48292 -0.48091 -0.47565 -0.47250 Alpha occ. eigenvalues -- -0.46048 -0.46008 -0.45524 -0.45090 -0.44584 Alpha occ. eigenvalues -- -0.43741 -0.43418 -0.43263 -0.41927 -0.40213 Alpha occ. eigenvalues -- -0.38618 -0.38248 -0.37690 -0.37161 -0.36163 Alpha occ. eigenvalues -- -0.35792 -0.34369 -0.33493 -0.32191 -0.30910 Alpha occ. eigenvalues -- -0.29918 -0.28178 -0.27770 -0.26482 -0.26391 Alpha occ. eigenvalues -- -0.26231 -0.25435 -0.24983 -0.24900 -0.23834 Alpha virt. eigenvalues -- -0.09288 -0.05286 -0.04955 -0.03377 -0.03057 Alpha virt. eigenvalues -- -0.02466 -0.01470 -0.00162 -0.00059 0.00726 Alpha virt. eigenvalues -- 0.01723 0.03152 0.05139 0.06806 0.07623 Alpha virt. eigenvalues -- 0.09392 0.10489 0.10589 0.11858 0.12808 Alpha virt. eigenvalues -- 0.13086 0.14009 0.14468 0.15377 0.15702 Alpha virt. eigenvalues -- 0.16905 0.17175 0.17750 0.17853 0.18475 Alpha virt. eigenvalues -- 0.18999 0.19884 0.20962 0.21745 0.22469 Alpha virt. eigenvalues -- 0.23012 0.25358 0.25960 0.26817 0.28942 Alpha virt. eigenvalues -- 0.29208 0.30519 0.30560 0.30742 0.31699 Alpha virt. 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0.000000 -0.000001 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000055 32 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000046 7 8 9 10 11 12 1 C -0.066352 0.007813 0.005203 0.000000 0.000000 0.000000 2 N -0.000718 0.000244 -0.007233 0.000000 0.000000 0.000000 3 O -0.008725 -0.000053 0.052814 0.000000 0.000000 -0.000003 4 O 0.000064 0.001130 0.001914 0.000000 0.000000 0.000000 5 C 0.327775 -0.011649 -0.011202 0.000000 0.000000 0.000000 6 S -0.078186 0.267606 0.003875 0.000000 0.000000 0.000000 7 S 15.612889 0.002961 0.235653 0.000000 -0.000002 0.000070 8 Hg 0.002961 19.156188 -0.001075 0.000000 0.000000 0.000000 9 Hg 0.235653 -0.001075 19.125583 0.000185 0.005231 -0.029447 10 C 0.000000 0.000000 0.000185 4.836495 0.552502 -0.031348 11 C -0.000002 0.000000 0.005231 0.552502 4.862472 0.530493 12 C 0.000070 0.000000 -0.029447 -0.031348 0.530493 4.908979 13 C -0.004776 0.000003 0.336195 -0.037658 -0.026635 0.535183 14 C 0.000157 0.000000 -0.030709 -0.030282 -0.043515 -0.038951 15 C -0.000001 0.000000 0.004223 0.551909 -0.025914 -0.042035 16 C 0.000000 0.004154 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 -0.000019 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.004196 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.029312 -0.000001 0.000000 0.000000 0.000000 20 C -0.000002 0.339217 0.000002 0.000000 0.000000 0.000000 21 C 0.000000 -0.028879 0.000000 0.000000 0.000000 0.000000 22 H 0.003232 0.001844 -0.000545 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000075 0.361009 -0.043187 0.004674 24 H 0.000000 0.000000 -0.000540 -0.043378 0.357215 -0.040228 25 H 0.000035 0.000000 -0.008454 0.004461 -0.047578 0.363364 26 H 0.000053 0.000000 -0.005772 0.004208 0.000424 0.004718 27 H 0.000000 0.000000 -0.000509 -0.043458 0.004577 0.000695 28 H 0.000000 -0.000445 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000064 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000470 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.006307 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.006546 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000015 -0.000009 0.000000 0.000000 0.000000 0.000000 2 N -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 3 O -0.001578 -0.001240 0.000024 0.000000 0.000000 0.000000 4 O 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 5 C 0.000020 -0.000001 0.000000 0.000000 0.000000 0.000000 6 S -0.000001 0.000000 0.000000 -0.000002 -0.000001 -0.000002 7 S -0.004776 0.000157 -0.000001 0.000000 0.000000 0.000000 8 Hg 0.000003 0.000000 0.000000 0.004154 -0.000019 0.004196 9 Hg 0.336195 -0.030709 0.004223 0.000000 0.000000 0.000000 10 C -0.037658 -0.030282 0.551909 0.000000 0.000000 0.000000 11 C -0.026635 -0.043515 -0.025914 0.000000 0.000000 0.000000 12 C 0.535183 -0.038951 -0.042035 0.000000 0.000000 0.000000 13 C 4.851828 0.518848 -0.029705 0.000000 0.000000 0.000000 14 C 0.518848 4.926347 0.530988 0.000000 0.000000 0.000000 15 C -0.029705 0.530988 4.857880 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.847157 0.552742 -0.026786 17 C 0.000000 0.000000 0.000000 0.552742 4.832203 0.552887 18 C 0.000000 0.000000 0.000000 -0.026786 0.552887 4.847250 19 C 0.000000 0.000000 0.000000 -0.041419 -0.031052 0.536811 20 C 0.000000 0.000000 0.000000 -0.027926 -0.037882 -0.027898 21 C 0.000000 0.000000 0.000000 0.537098 -0.030829 -0.041493 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000431 0.004694 -0.043028 0.000000 0.000000 0.000000 24 H 0.004628 0.000628 0.004603 0.000000 0.000000 0.000000 25 H -0.045927 0.005283 0.000430 0.000000 0.000000 0.000000 26 H -0.046106 0.360603 -0.042045 0.000000 0.000000 0.000000 27 H 0.004587 -0.039917 0.357900 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.358647 -0.042426 0.004531 29 H 0.000000 0.000000 0.000000 -0.042378 0.361631 -0.042401 30 H 0.000000 0.000000 0.000000 0.004548 -0.042385 0.358690 31 H 0.000000 0.000000 0.000000 0.000500 0.004365 -0.043267 32 H 0.000000 0.000000 0.000000 -0.043182 0.004370 0.000495 19 20 21 22 23 24 1 C 0.000000 0.000072 -0.000009 0.369185 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 -0.037702 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.003947 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.004475 0.000000 0.000000 5 C -0.000001 0.000020 0.000000 -0.046979 0.000000 0.000000 6 S 0.000088 -0.005170 0.000105 -0.008422 0.000000 0.000000 7 S 0.000000 -0.000002 0.000000 0.003232 0.000000 0.000000 8 Hg -0.029312 0.339217 -0.028879 0.001844 0.000000 0.000000 9 Hg -0.000001 0.000002 0.000000 -0.000545 0.000075 -0.000540 10 C 0.000000 0.000000 0.000000 0.000000 0.361009 -0.043378 11 C 0.000000 0.000000 0.000000 0.000000 -0.043187 0.357215 12 C 0.000000 0.000000 0.000000 0.000000 0.004674 -0.040228 13 C 0.000000 0.000000 0.000000 0.000000 0.000431 0.004628 14 C 0.000000 0.000000 0.000000 0.000000 0.004694 0.000628 15 C 0.000000 0.000000 0.000000 0.000000 -0.043028 0.004603 16 C -0.041419 -0.027926 0.537098 0.000000 0.000000 0.000000 17 C -0.031052 -0.037882 -0.030829 0.000000 0.000000 0.000000 18 C 0.536811 -0.027898 -0.041493 0.000000 0.000000 0.000000 19 C 4.909832 0.521417 -0.039602 -0.000001 0.000000 0.000000 20 C 0.521417 4.862680 0.524154 -0.000022 0.000000 0.000000 21 C -0.039602 0.524154 4.906824 -0.000012 0.000000 0.000000 22 H -0.000001 -0.000022 -0.000012 0.520036 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.596272 -0.005856 24 H 0.000000 0.000000 0.000000 0.000000 -0.005856 0.598034 25 H 0.000000 0.000000 0.000000 0.000000 -0.000179 -0.005346 26 H 0.000000 0.000000 0.000000 0.000000 -0.000167 0.000016 27 H 0.000000 0.000000 0.000000 0.000000 -0.005847 -0.000170 28 H 0.000654 0.004654 -0.040128 0.000000 0.000000 0.000000 29 H 0.004669 0.000454 0.004673 0.000000 0.000000 0.000000 30 H -0.040194 0.004607 0.000637 0.000000 0.000000 0.000000 31 H 0.363739 -0.047871 0.004762 0.000000 0.000000 0.000000 32 H 0.004786 -0.047435 0.363310 -0.000007 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000018 0.000000 0.000000 0.000000 0.000000 2 N 0.000000 -0.000033 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.005461 -0.000001 0.000000 0.000000 0.000000 4 O 0.000000 -0.000020 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 S 0.000035 0.000053 0.000000 0.000000 0.000000 0.000000 8 Hg 0.000000 0.000000 0.000000 -0.000445 0.000064 -0.000470 9 Hg -0.008454 -0.005772 -0.000509 0.000000 0.000000 0.000000 10 C 0.004461 0.004208 -0.043458 0.000000 0.000000 0.000000 11 C -0.047578 0.000424 0.004577 0.000000 0.000000 0.000000 12 C 0.363364 0.004718 0.000695 0.000000 0.000000 0.000000 13 C -0.045927 -0.046106 0.004587 0.000000 0.000000 0.000000 14 C 0.005283 0.360603 -0.039917 0.000000 0.000000 0.000000 15 C 0.000430 -0.042045 0.357900 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.358647 -0.042378 0.004548 17 C 0.000000 0.000000 0.000000 -0.042426 0.361631 -0.042385 18 C 0.000000 0.000000 0.000000 0.004531 -0.042401 0.358690 19 C 0.000000 0.000000 0.000000 0.000654 0.004669 -0.040194 20 C 0.000000 0.000000 0.000000 0.004654 0.000454 0.004607 21 C 0.000000 0.000000 0.000000 -0.040128 0.004673 0.000637 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000179 -0.000167 -0.005847 0.000000 0.000000 0.000000 24 H -0.005346 0.000016 -0.000170 0.000000 0.000000 0.000000 25 H 0.598380 -0.000127 0.000017 0.000000 0.000000 0.000000 26 H -0.000127 0.559300 -0.004993 0.000000 0.000000 0.000000 27 H 0.000017 -0.004993 0.593504 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.587760 -0.005725 -0.000167 29 H 0.000000 0.000000 0.000000 -0.005725 0.587211 -0.005724 30 H 0.000000 0.000000 0.000000 -0.000167 -0.005724 0.588103 31 H 0.000000 0.000000 0.000000 0.000017 -0.000177 -0.005293 32 H 0.000000 0.000000 0.000000 -0.005305 -0.000177 0.000017 31 32 1 C 0.000000 -0.000001 2 N 0.000000 0.000000 3 O 0.000000 0.000000 4 O 0.000000 0.000000 5 C 0.000000 0.000000 6 S 0.000055 0.000046 7 S 0.000000 0.000000 8 Hg -0.006307 -0.006546 9 Hg 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 C 0.000000 0.000000 14 C 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000500 -0.043182 17 C 0.004365 0.004370 18 C -0.043267 0.000495 19 C 0.363739 0.004786 20 C -0.047871 -0.047435 21 C 0.004762 0.363310 22 H 0.000000 -0.000007 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000017 -0.005305 29 H -0.000177 -0.000177 30 H -0.005293 0.000017 31 H 0.587395 -0.000138 32 H -0.000138 0.587904 Mulliken atomic charges: 1 1 C -0.007400 2 N 0.429726 3 O -0.431547 4 O -0.383178 5 C -0.228970 6 S -0.043828 7 S -0.024128 8 Hg 0.299336 9 Hg 0.324533 10 C -0.124644 11 C -0.126082 12 C -0.166163 13 C -0.059348 14 C -0.162922 15 C -0.125229 16 C -0.123154 17 C -0.123606 18 C -0.123015 19 C -0.160417 20 C -0.063071 21 C -0.160612 22 H 0.190968 23 H 0.131110 24 H 0.130394 25 H 0.135642 26 H 0.164464 27 H 0.133615 28 H 0.137933 29 H 0.137878 30 H 0.137630 31 H 0.142221 32 H 0.141862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.183569 2 N 0.429726 3 O -0.431547 4 O -0.383178 5 C -0.228970 6 S -0.043828 7 S -0.024128 8 Hg 0.299336 9 Hg 0.324533 10 C 0.006466 11 C 0.004311 12 C -0.030521 13 C -0.059348 14 C 0.001542 15 C 0.008387 16 C 0.014778 17 C 0.014272 18 C 0.014616 19 C -0.018195 20 C -0.063071 21 C -0.018750 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 16440.4545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6716 Y= -0.4257 Z= 0.5916 Tot= 2.7692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.6096 YY= -177.9320 ZZ= -168.4791 XY= 7.5881 XZ= 1.8971 YZ= -0.6455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.3973 YY= -18.9251 ZZ= -9.4722 XY= 7.5881 XZ= 1.8971 YZ= -0.6455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9321 YYY= -115.6358 ZZZ= 3.0436 XYY= -4.2194 XXY= 26.8038 XXZ= 23.7857 XZZ= 53.7624 YZZ= -38.9897 YYZ= 4.2955 XYZ= 1.0552 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-18600.8236 YYYY= -2142.6452 ZZZZ= -681.0838 XXXY= 359.0716 XXXZ= -13.1488 YYYX= -117.8808 YYYZ= -3.3218 ZZZX= -146.6738 ZZZY= -15.6178 XXYY= -3503.4977 XXZZ= -3561.0440 YYZZ= -485.8917 XXYZ= -47.4051 YYXZ= -82.5431 ZZXY= 28.9006 N-N= 2.066886505705D+03 E-N=-8.398903858224D+03 KE= 1.632709087701D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.87045 121.11661 2 (A)--O -88.86958 121.11678 3 (A)--O -19.17199 29.12184 4 (A)--O -19.16882 29.12307 5 (A)--O -14.56269 22.04944 6 (A)--O -10.28542 15.96264 7 (A)--O -10.23614 15.95491 8 (A)--O -10.21605 15.95944 9 (A)--O -10.20247 15.95778 10 (A)--O -10.20246 15.95777 11 (A)--O -10.20032 15.95948 12 (A)--O -10.19901 15.95895 13 (A)--O -10.19830 15.95696 14 (A)--O -10.19816 15.95607 15 (A)--O -10.18812 15.95785 16 (A)--O -10.18579 15.95882 17 (A)--O -10.18540 15.95797 18 (A)--O -10.18515 15.95626 19 (A)--O -10.18417 15.95657 20 (A)--O -7.94625 18.63379 21 (A)--O -7.94534 18.63424 22 (A)--O -5.91030 17.49405 23 (A)--O -5.90938 17.49036 24 (A)--O -5.90572 17.50898 25 (A)--O -5.90382 17.50952 26 (A)--O -5.90169 17.51851 27 (A)--O -5.90155 17.51815 28 (A)--O -4.57826 1.99039 29 (A)--O -4.55508 1.99018 30 (A)--O -2.67042 2.64685 31 (A)--O -2.66295 2.64485 32 (A)--O -2.66260 2.64507 33 (A)--O -2.64815 2.64651 34 (A)--O -2.64072 2.64452 35 (A)--O -2.63869 2.64653 36 (A)--O -1.21242 2.48177 37 (A)--O -1.03623 2.80289 38 (A)--O -0.86353 1.48892 39 (A)--O -0.86125 1.79697 40 (A)--O -0.84898 1.47875 41 (A)--O -0.78766 2.12395 42 (A)--O -0.75802 1.58731 43 (A)--O -0.75427 1.61236 44 (A)--O -0.74345 1.58715 45 (A)--O -0.73982 1.61359 46 (A)--O -0.71357 2.29591 47 (A)--O -0.65006 2.24557 48 (A)--O -0.61680 1.45235 49 (A)--O -0.61029 1.54004 50 (A)--O -0.60241 1.45368 51 (A)--O -0.59607 1.52295 52 (A)--O -0.57319 2.25500 53 (A)--O -0.54065 1.55497 54 (A)--O -0.53051 1.61393 55 (A)--O -0.52465 1.73860 56 (A)--O -0.51941 1.89216 57 (A)--O -0.51241 1.45750 58 (A)--O -0.50151 2.10782 59 (A)--O -0.49777 2.49133 60 (A)--O -0.49699 2.64946 61 (A)--O -0.48357 2.67334 62 (A)--O -0.48292 2.79643 63 (A)--O -0.48091 2.38377 64 (A)--O -0.47565 2.66047 65 (A)--O -0.47250 2.22826 66 (A)--O -0.46048 2.09844 67 (A)--O -0.46008 2.11207 68 (A)--O -0.45524 2.48186 69 (A)--O -0.45090 1.67936 70 (A)--O -0.44584 1.64230 71 (A)--O -0.43741 1.77864 72 (A)--O -0.43418 1.22220 73 (A)--O -0.43263 1.91505 74 (A)--O -0.41927 1.23850 75 (A)--O -0.40213 1.36101 76 (A)--O -0.38618 1.45081 77 (A)--O -0.38248 1.66226 78 (A)--O -0.37690 1.04883 79 (A)--O -0.37161 1.38641 80 (A)--O -0.36163 0.99466 81 (A)--O -0.35792 1.40319 82 (A)--O -0.34369 1.41735 83 (A)--O -0.33493 1.66483 84 (A)--O -0.32191 1.55387 85 (A)--O -0.30910 2.25300 86 (A)--O -0.29918 2.23502 87 (A)--O -0.28178 1.90339 88 (A)--O -0.27770 2.17352 89 (A)--O -0.26482 1.17329 90 (A)--O -0.26391 1.12174 91 (A)--O -0.26231 1.81176 92 (A)--O -0.25435 1.56252 93 (A)--O -0.24983 1.13601 94 (A)--O -0.24900 1.45512 95 (A)--O -0.23834 1.72860 96 (A)--V -0.09288 2.16134 97 (A)--V -0.05286 0.92188 98 (A)--V -0.04955 1.59848 99 (A)--V -0.03377 0.98095 100 (A)--V -0.03057 0.78139 101 (A)--V -0.02466 1.51678 102 (A)--V -0.01470 1.35342 103 (A)--V -0.00162 1.32247 104 (A)--V -0.00059 1.35223 105 (A)--V 0.00726 1.17889 106 (A)--V 0.01723 1.35037 107 (A)--V 0.03152 1.60247 108 (A)--V 0.05139 1.68264 109 (A)--V 0.06806 1.49951 110 (A)--V 0.07623 0.81933 111 (A)--V 0.09392 0.94013 112 (A)--V 0.10489 0.92507 113 (A)--V 0.10589 0.82397 114 (A)--V 0.11858 0.73197 115 (A)--V 0.12808 0.94833 116 (A)--V 0.13086 0.93738 117 (A)--V 0.14009 1.40754 118 (A)--V 0.14468 1.00337 119 (A)--V 0.15377 1.48152 120 (A)--V 0.15702 1.08839 121 (A)--V 0.16905 1.53249 122 (A)--V 0.17175 1.15522 123 (A)--V 0.17750 1.08491 124 (A)--V 0.17853 1.26251 125 (A)--V 0.18475 1.17592 126 (A)--V 0.18999 1.12235 127 (A)--V 0.19884 1.11273 128 (A)--V 0.20962 1.20965 129 (A)--V 0.21745 1.37033 130 (A)--V 0.22469 1.11973 131 (A)--V 0.23012 1.69327 132 (A)--V 0.25358 1.48488 133 (A)--V 0.25960 1.98732 134 (A)--V 0.26817 1.58614 135 (A)--V 0.28942 2.10038 136 (A)--V 0.29208 1.82564 137 (A)--V 0.30519 1.51772 138 (A)--V 0.30560 1.71323 139 (A)--V 0.30742 1.65163 140 (A)--V 0.31699 1.60050 141 (A)--V 0.32276 1.66703 142 (A)--V 0.33082 1.75226 143 (A)--V 0.33913 2.15159 144 (A)--V 0.34978 1.79358 145 (A)--V 0.35095 1.46108 146 (A)--V 0.35875 1.39624 147 (A)--V 0.36203 1.69215 148 (A)--V 0.37405 1.73039 149 (A)--V 0.38517 2.03859 150 (A)--V 0.38628 1.63622 151 (A)--V 0.39056 1.75825 152 (A)--V 0.39923 1.78300 153 (A)--V 0.41110 2.04804 154 (A)--V 0.42721 2.07380 155 (A)--V 0.45057 1.80195 156 (A)--V 0.45529 2.00185 157 (A)--V 0.47348 2.03225 158 (A)--V 0.48448 2.30508 159 (A)--V 0.49544 2.29903 160 (A)--V 0.51137 1.97796 161 (A)--V 0.52582 2.00916 162 (A)--V 0.53580 2.17809 163 (A)--V 0.53786 2.01943 164 (A)--V 0.54215 2.13633 165 (A)--V 0.54223 2.03538 166 (A)--V 0.55251 2.26516 167 (A)--V 0.55511 2.46350 168 (A)--V 0.55686 2.16485 169 (A)--V 0.56663 2.12445 170 (A)--V 0.56761 2.55531 171 (A)--V 0.58449 2.21288 172 (A)--V 0.58959 2.04198 173 (A)--V 0.59769 2.39370 174 (A)--V 0.60301 2.04414 175 (A)--V 0.60732 2.10305 176 (A)--V 0.61031 2.19858 177 (A)--V 0.61288 2.18178 178 (A)--V 0.61510 2.15100 179 (A)--V 0.61898 2.10724 180 (A)--V 0.62076 2.05176 181 (A)--V 0.62664 2.06189 182 (A)--V 0.63398 2.17558 183 (A)--V 0.63643 2.12632 184 (A)--V 0.65147 2.21472 185 (A)--V 0.66398 2.20082 186 (A)--V 0.67276 2.22142 187 (A)--V 0.69043 2.25789 188 (A)--V 0.69149 2.19014 189 (A)--V 0.70048 2.22600 190 (A)--V 0.70337 2.16570 191 (A)--V 0.71078 2.17215 192 (A)--V 0.72338 2.34228 193 (A)--V 0.75107 2.32282 194 (A)--V 0.76343 2.46357 195 (A)--V 0.76944 2.43018 196 (A)--V 0.77203 2.66022 197 (A)--V 0.79617 2.57707 198 (A)--V 0.81837 2.23590 199 (A)--V 0.82817 2.83606 200 (A)--V 0.83059 2.72034 201 (A)--V 0.83422 2.61452 202 (A)--V 0.83899 2.54535 203 (A)--V 0.84079 2.89142 204 (A)--V 0.84447 2.69131 205 (A)--V 0.84722 2.58705 206 (A)--V 0.85136 2.58531 207 (A)--V 0.85557 2.55565 208 (A)--V 0.86481 2.43931 209 (A)--V 0.86804 2.53718 210 (A)--V 0.87511 2.63692 211 (A)--V 0.89719 2.47532 212 (A)--V 0.90022 2.55115 213 (A)--V 0.91409 2.47363 214 (A)--V 0.91590 2.57960 215 (A)--V 0.91728 2.58101 216 (A)--V 0.92641 2.64768 217 (A)--V 0.93604 2.60873 218 (A)--V 0.95256 2.56571 219 (A)--V 0.95637 2.56442 220 (A)--V 0.95973 2.56329 221 (A)--V 0.96443 2.68062 222 (A)--V 0.97019 2.79704 223 (A)--V 0.97373 2.75740 224 (A)--V 0.98149 2.70463 225 (A)--V 0.98394 2.59913 226 (A)--V 0.99603 2.82002 227 (A)--V 1.00585 2.57384 228 (A)--V 1.01518 2.50865 229 (A)--V 1.02859 2.80376 230 (A)--V 1.05296 2.91039 231 (A)--V 1.08925 2.21494 232 (A)--V 1.09655 2.55175 233 (A)--V 1.10486 2.39008 234 (A)--V 1.11645 2.34600 235 (A)--V 1.12941 2.35023 236 (A)--V 1.13998 2.66902 237 (A)--V 1.15445 2.55374 238 (A)--V 1.15745 2.38172 239 (A)--V 1.16344 2.39385 240 (A)--V 1.17760 2.41307 241 (A)--V 1.18267 2.72172 242 (A)--V 1.21194 2.74906 243 (A)--V 1.23617 2.57374 244 (A)--V 1.24377 2.40426 245 (A)--V 1.25413 2.68618 246 (A)--V 1.25846 2.41070 247 (A)--V 1.28323 2.86500 248 (A)--V 1.29846 2.75465 249 (A)--V 1.35891 2.81629 250 (A)--V 1.38548 2.94574 251 (A)--V 1.39649 2.77574 252 (A)--V 1.40365 2.58745 253 (A)--V 1.41308 2.78938 254 (A)--V 1.41689 2.57257 255 (A)--V 1.42357 2.84984 256 (A)--V 1.43166 2.54117 257 (A)--V 1.44631 2.53725 258 (A)--V 1.46783 2.66451 259 (A)--V 1.47546 2.66844 260 (A)--V 1.48225 2.66487 261 (A)--V 1.48870 2.66985 262 (A)--V 1.49718 2.69198 263 (A)--V 1.50220 2.80193 264 (A)--V 1.51149 2.69156 265 (A)--V 1.54794 2.76787 266 (A)--V 1.55303 2.85312 267 (A)--V 1.56373 3.30871 268 (A)--V 1.64391 3.21835 269 (A)--V 1.66601 3.36946 270 (A)--V 1.67048 3.60847 271 (A)--V 1.68150 3.70632 272 (A)--V 1.68954 3.68344 273 (A)--V 1.69634 3.50376 274 (A)--V 1.71871 3.73107 275 (A)--V 1.72239 3.59890 276 (A)--V 1.75332 3.70926 277 (A)--V 1.76125 3.03788 278 (A)--V 1.77584 3.21750 279 (A)--V 1.77949 3.28562 280 (A)--V 1.79532 3.38429 281 (A)--V 1.79643 3.29738 282 (A)--V 1.80721 3.33804 283 (A)--V 1.81705 3.18340 284 (A)--V 1.82500 3.31929 285 (A)--V 1.83408 3.52878 286 (A)--V 1.86512 3.21751 287 (A)--V 1.87028 3.27401 288 (A)--V 1.87397 3.41260 289 (A)--V 1.88675 3.49676 290 (A)--V 1.90705 3.26589 291 (A)--V 1.91643 3.25156 292 (A)--V 1.93297 3.24505 293 (A)--V 1.96548 3.47662 294 (A)--V 1.96793 3.48252 295 (A)--V 1.98315 3.53894 296 (A)--V 2.00836 3.68283 297 (A)--V 2.02879 3.58763 298 (A)--V 2.03343 3.67078 299 (A)--V 2.05697 3.35097 300 (A)--V 2.07830 3.74751 301 (A)--V 2.08443 3.79494 302 (A)--V 2.08857 3.76570 303 (A)--V 2.09959 3.72730 304 (A)--V 2.11028 3.80072 305 (A)--V 2.12912 3.60821 306 (A)--V 2.13027 3.35367 307 (A)--V 2.14097 3.63089 308 (A)--V 2.14263 3.37331 309 (A)--V 2.14465 3.33322 310 (A)--V 2.15430 3.59705 311 (A)--V 2.15568 3.57145 312 (A)--V 2.15664 3.44678 313 (A)--V 2.16798 3.64055 314 (A)--V 2.18345 3.76323 315 (A)--V 2.25562 3.55139 316 (A)--V 2.28449 3.55098 317 (A)--V 2.29230 3.55668 318 (A)--V 2.29932 3.55147 319 (A)--V 2.30606 3.55568 320 (A)--V 2.30655 3.54218 321 (A)--V 2.32064 3.54081 322 (A)--V 2.40533 4.34836 323 (A)--V 2.52066 4.01722 324 (A)--V 2.53537 3.97997 325 (A)--V 2.54375 3.90256 326 (A)--V 2.56323 4.04404 327 (A)--V 2.57458 4.13749 328 (A)--V 2.58375 4.15148 329 (A)--V 2.62285 4.43549 330 (A)--V 2.63355 3.92111 331 (A)--V 2.64782 3.92105 332 (A)--V 2.65455 3.98386 333 (A)--V 2.65786 4.41760 334 (A)--V 2.67268 4.43898 335 (A)--V 2.69025 4.48388 336 (A)--V 2.70616 4.48175 337 (A)--V 2.71715 4.58916 338 (A)--V 2.73309 4.58983 339 (A)--V 2.73896 4.58369 340 (A)--V 2.75616 4.58599 341 (A)--V 2.76349 4.21052 342 (A)--V 2.77922 4.21306 343 (A)--V 2.88658 4.89605 344 (A)--V 2.92839 4.97539 345 (A)--V 3.01326 4.92701 346 (A)--V 3.03286 4.92968 347 (A)--V 3.08216 4.84974 348 (A)--V 3.13417 5.16357 349 (A)--V 3.36013 5.10877 350 (A)--V 3.37477 5.10912 351 (A)--V 6.29639 8.32930 352 (A)--V 6.29861 8.33246 353 (A)--V 6.33172 8.36801 354 (A)--V 6.60834 8.59064 355 (A)--V 6.81105 8.77607 356 (A)--V 6.90563 8.83624 357 (A)--V 34.72492 8.75002 358 (A)--V 34.76615 8.75647 Total kinetic energy from orbitals= 1.632709087701D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 16 18:54:37 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15935. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 18:54:47 2008, MaxMem= 222822400 cpu: 8.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 18:54:49 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 18:59:52 2008, MaxMem= 222822400 cpu: 301.0 (Enter D:\g03w\l716.exe) Dipole = 1.05107140D+00-1.67479837D-01 2.32759087D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007045 -0.000004961 -0.000005289 2 7 0.000002085 0.000006923 0.000010816 3 8 -0.000000053 0.000002034 -0.000000762 4 8 -0.000004634 -0.000008549 -0.000008943 5 6 -0.000006414 -0.000001291 -0.000009369 6 16 0.000001201 -0.000008071 0.000025902 7 16 -0.000001889 -0.000015147 -0.000036652 8 80 0.000000433 0.000007202 -0.000016715 9 80 0.000007721 0.000035967 0.000099764 10 6 -0.000000466 -0.000000620 -0.000006570 11 6 0.000000140 0.000000571 0.000004732 12 6 0.000000459 0.000000779 -0.000002932 13 6 -0.000006735 -0.000018697 -0.000051867 14 6 0.000000903 -0.000000836 0.000000167 15 6 0.000000566 0.000000388 -0.000000302 16 6 0.000000845 -0.000002919 -0.000003814 17 6 0.000001798 -0.000000840 -0.000001967 18 6 0.000000129 0.000002448 0.000000345 19 6 0.000002222 -0.000001031 0.000000704 20 6 -0.000000722 -0.000002728 0.000008192 21 6 -0.000005678 0.000006625 0.000003346 22 1 0.000001602 -0.000003801 0.000001243 23 1 -0.000000353 0.000000513 0.000000767 24 1 -0.000000497 -0.000000342 -0.000002220 25 1 0.000000039 0.000000933 0.000008484 26 1 -0.000000024 -0.000000702 -0.000007438 27 1 0.000000047 -0.000000364 -0.000006354 28 1 0.000001090 -0.000002736 -0.000003438 29 1 -0.000001855 0.000005337 -0.000001423 30 1 0.000000143 0.000005001 0.000000256 31 1 0.000001035 0.000002453 0.000002020 32 1 -0.000000183 -0.000003540 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099764 RMS 0.000013769 Leave Link 716 at Sat Feb 16 18:59:54 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022628 RMS 0.000003423 Search for a local minimum. Step number 157 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102103 104105106107108 109110111112113 114115116117118 119120121122123 124125126127128 129130131132133 134135136137138 139140141142143 144145146147148 149150151152153 154155156157 10 Trust test=-1.86D+00 RLast= 4.95D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.87499. Iteration 1 RMS(Cart)= 0.00911377 RMS(Int)= 0.00002500 Iteration 2 RMS(Cart)= 0.00004497 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67469 0.00001 -0.00001 0.00000 -0.00001 2.67468 R2 2.59634 0.00000 -0.00001 0.00000 -0.00001 2.59633 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37208 0.00000 0.00001 0.00000 0.00001 2.37209 R5 2.33414 0.00000 -0.00001 0.00000 -0.00001 2.33413 R6 4.82549 0.00000 -0.00027 0.00000 -0.00027 4.82522 R7 3.39163 0.00000 0.00005 0.00000 0.00005 3.39168 R8 3.29443 0.00000 0.00001 0.00000 0.00001 3.29444 R9 4.60154 0.00000 -0.00003 0.00000 -0.00003 4.60152 R10 4.65801 0.00000 -0.00002 0.00000 -0.00002 4.65799 R11 3.99286 0.00000 0.00000 0.00000 0.00000 3.99286 R12 3.99044 0.00000 -0.00002 0.00000 -0.00002 3.99042 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64116 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05452 0.00000 0.00000 0.00000 0.00000 2.05451 R18 2.64966 0.00000 0.00000 0.00000 0.00000 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65129 0.00000 0.00000 0.00000 0.00000 2.65128 R21 2.64163 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 -0.00001 0.00000 -0.00001 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63804 0.00000 0.00000 0.00000 0.00000 2.63805 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65106 0.00000 -0.00001 0.00000 -0.00001 2.65105 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65079 0.00000 0.00001 0.00000 0.00001 2.65080 R34 2.05360 0.00000 0.00001 0.00000 0.00001 2.05361 A1 2.26347 0.00000 0.00006 0.00000 0.00006 2.26353 A2 1.91590 0.00000 -0.00004 0.00000 -0.00004 1.91586 A3 2.10382 0.00000 -0.00002 0.00000 -0.00002 2.10380 A4 2.12728 0.00000 0.00004 0.00000 0.00004 2.12732 A5 2.02846 0.00000 -0.00001 0.00000 -0.00001 2.02845 A6 2.12726 0.00000 -0.00003 0.00000 -0.00003 2.12723 A7 2.24852 0.00000 0.00043 0.00000 0.00043 2.24896 A8 2.04338 -0.00001 0.00002 0.00000 0.00002 2.04339 A9 2.33222 0.00000 0.00005 0.00000 0.00006 2.33227 A10 1.90713 0.00001 -0.00007 0.00000 -0.00007 1.90705 A11 1.79273 0.00000 0.00016 0.00000 0.00016 1.79289 A12 1.91544 0.00000 -0.00008 0.00000 -0.00008 1.91537 A13 1.41117 0.00000 0.00014 0.00000 0.00014 1.41132 A14 1.82808 0.00000 0.00042 0.00000 0.00042 1.82850 A15 3.04071 0.00000 -0.00008 0.00000 -0.00008 3.04063 A16 2.09181 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09773 0.00000 0.00001 0.00000 0.00001 2.09774 A23 2.07916 0.00000 -0.00001 0.00000 -0.00001 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13405 0.00000 -0.00008 0.00000 -0.00008 2.13398 A26 2.06445 0.00000 0.00009 0.00000 0.00009 2.06454 A27 2.08467 0.00000 -0.00001 0.00000 -0.00001 2.08466 A28 2.09646 0.00000 0.00001 0.00000 0.00001 2.09647 A29 2.10168 0.00000 -0.00001 0.00000 -0.00001 2.10167 A30 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A31 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 -0.00001 0.00000 -0.00001 2.09210 A38 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A40 2.09736 0.00000 0.00001 0.00000 0.00001 2.09737 A41 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07744 0.00000 0.00001 0.00000 0.00001 2.07745 A45 2.10740 0.00000 -0.00001 0.00000 -0.00001 2.10740 A46 2.09736 0.00000 0.00019 0.00000 0.00019 2.09756 A47 2.10298 0.00000 -0.00019 0.00000 -0.00019 2.10279 A48 2.08284 0.00000 -0.00001 0.00000 -0.00001 2.08283 A49 2.09825 0.00000 0.00001 0.00000 0.00001 2.09825 A50 2.07729 0.00000 0.00001 0.00000 0.00001 2.07730 A51 2.10765 0.00000 -0.00001 0.00000 -0.00001 2.10763 A52 3.16374 0.00000 0.00012 0.00000 0.00012 3.16386 A53 3.08198 -0.00002 0.00146 0.00000 0.00146 3.08344 D1 -0.02537 0.00000 -0.00090 0.00000 -0.00090 -0.02627 D2 3.09574 0.00001 -0.00085 0.00000 -0.00085 3.09489 D3 3.11629 0.00000 -0.00071 0.00000 -0.00071 3.11558 D4 -0.04578 0.00001 -0.00066 0.00000 -0.00066 -0.04644 D5 -3.03799 0.00000 -0.00033 0.00000 -0.00033 -3.03832 D6 0.14050 0.00000 -0.00037 0.00000 -0.00037 0.14013 D7 0.10352 0.00000 -0.00054 0.00000 -0.00054 0.10298 D8 -3.00118 0.00000 -0.00057 0.00000 -0.00057 -3.00175 D9 -0.58267 0.00000 0.00162 0.00000 0.00162 -0.58104 D10 2.58056 -0.00001 0.00157 0.00000 0.00157 2.58213 D11 0.77428 0.00000 -0.00110 0.00000 -0.00110 0.77318 D12 -2.39317 0.00000 0.00090 0.00000 0.00090 -2.39226 D13 0.81150 0.00000 -0.00008 0.00000 -0.00008 0.81142 D14 -2.35838 0.00000 -0.00005 0.00000 -0.00005 -2.35843 D15 0.31126 0.00000 0.00048 0.00000 0.00048 0.31174 D16 -2.79553 0.00000 0.00045 0.00000 0.00045 -2.79509 D17 1.58663 0.00002 -0.01424 0.00000 -0.01424 1.57238 D18 -1.56650 0.00002 -0.01465 0.00000 -0.01465 -1.58115 D19 -0.48407 0.00000 0.00012 0.00000 0.00012 -0.48395 D20 2.90840 -0.00001 -0.01986 0.00000 -0.01986 2.88853 D21 3.14116 0.00000 0.00217 0.00000 0.00217 -3.13985 D22 0.00300 0.00000 0.00253 0.00000 0.00253 0.00553 D23 -0.25666 0.00001 0.02256 0.00000 0.02256 -0.23410 D24 2.88836 0.00001 0.02293 0.00000 0.02293 2.91129 D25 0.00016 0.00000 -0.00006 0.00000 -0.00006 0.00011 D26 -3.14100 0.00000 -0.00012 0.00000 -0.00012 -3.14112 D27 3.14119 0.00000 -0.00010 0.00000 -0.00010 3.14109 D28 0.00003 0.00000 -0.00016 0.00000 -0.00016 -0.00014 D29 -0.00053 0.00000 -0.00001 0.00000 -0.00001 -0.00054 D30 3.14110 0.00000 0.00007 0.00000 0.00007 3.14117 D31 -3.14156 0.00000 0.00004 0.00000 0.00004 -3.14152 D32 0.00006 0.00000 0.00012 0.00000 0.00012 0.00019 D33 0.00079 0.00000 0.00001 0.00000 0.00001 0.00080 D34 -3.14029 0.00000 0.00012 0.00000 0.00012 -3.14018 D35 -3.14123 0.00000 0.00007 0.00000 0.00007 -3.14116 D36 0.00087 0.00000 0.00018 0.00000 0.00018 0.00105 D37 -3.13949 0.00000 0.00046 0.00000 0.00046 -3.13903 D38 -0.00136 0.00000 0.00009 0.00000 0.00009 -0.00127 D39 0.00159 0.00000 0.00035 0.00000 0.00035 0.00194 D40 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D41 3.13926 0.00000 -0.00051 0.00000 -0.00051 3.13875 D42 -0.00105 0.00000 -0.00068 0.00000 -0.00068 -0.00173 D43 0.00099 0.00000 -0.00016 0.00000 -0.00016 0.00084 D44 -3.13932 0.00000 -0.00032 0.00000 -0.00032 -3.13964 D45 -0.00005 0.00000 0.00011 0.00000 0.00011 0.00006 D46 3.14151 0.00000 0.00003 0.00000 0.00003 3.14154 D47 3.14027 0.00000 0.00028 0.00000 0.00028 3.14055 D48 -0.00136 0.00000 0.00020 0.00000 0.00020 -0.00115 D49 -0.00051 0.00000 -0.00006 0.00000 -0.00006 -0.00057 D50 -3.14131 0.00000 -0.00010 0.00000 -0.00010 -3.14141 D51 3.14020 0.00000 -0.00002 0.00000 -0.00002 3.14018 D52 -0.00060 0.00000 -0.00006 0.00000 -0.00006 -0.00066 D53 0.00028 0.00000 0.00005 0.00000 0.00005 0.00033 D54 3.14042 0.00000 0.00004 0.00000 0.00004 3.14046 D55 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00015 0.00000 0.00004 0.00000 0.00004 0.00019 D58 -3.14065 0.00000 0.00005 0.00000 0.00005 -3.14061 D59 3.14095 0.00000 0.00008 0.00000 0.00008 3.14104 D60 0.00015 0.00000 0.00009 0.00000 0.00009 0.00023 D61 0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00042 D62 -3.14015 0.00000 -0.00002 0.00000 -0.00002 -3.14017 D63 3.14125 0.00000 -0.00002 0.00000 -0.00002 3.14123 D64 0.00066 0.00000 -0.00002 0.00000 -0.00002 0.00064 D65 -3.13971 0.00000 -0.00008 0.00000 -0.00008 -3.13978 D66 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D67 0.00086 0.00000 -0.00007 0.00000 -0.00007 0.00079 D68 3.13991 0.00000 0.00001 0.00000 0.00001 3.13991 D69 3.13934 0.00000 0.00006 0.00000 0.00006 3.13940 D70 -0.00078 0.00000 0.00007 0.00000 0.00007 -0.00071 D71 0.00030 0.00000 -0.00002 0.00000 -0.00002 0.00029 D72 -3.13981 0.00000 -0.00001 0.00000 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.034817 0.001800 NO RMS Displacement 0.009109 0.001200 NO Predicted change in Energy=-1.340588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 18:59:57 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236779 0.490003 -0.922699 2 7 0 -0.607616 1.604918 -0.705316 3 8 0 -1.652241 1.520814 -0.014407 4 8 0 -0.246755 2.670474 -1.215228 5 6 0 0.131182 -0.795929 -0.450600 6 16 0 1.490867 -1.911666 -0.807937 7 16 0 -1.104610 -1.657565 0.426696 8 80 0 3.445494 -0.571818 -0.247982 9 80 0 -3.248583 -0.455517 0.241784 10 6 0 -7.701263 1.615328 0.023728 11 6 0 -7.599750 0.233668 0.197614 12 6 0 -6.343679 -0.375725 0.263328 13 6 0 -5.178591 0.396965 0.155983 14 6 0 -5.285252 1.784888 -0.019232 15 6 0 -6.544188 2.388936 -0.084766 16 6 0 6.953870 2.066185 -0.305617 17 6 0 7.449763 1.997852 0.997552 18 6 0 6.807226 1.198804 1.944899 19 6 0 5.669852 0.467678 1.591744 20 6 0 5.167189 0.531665 0.283580 21 6 0 5.817039 1.336570 -0.663794 22 1 0 1.059542 0.774038 -1.561938 23 1 0 -8.679040 2.087230 -0.027590 24 1 0 -8.497787 -0.373278 0.282198 25 1 0 -6.284546 -1.452315 0.397646 26 1 0 -4.392668 2.398702 -0.106085 27 1 0 -6.617603 3.465029 -0.220649 28 1 0 7.449579 2.687799 -1.046717 29 1 0 8.333767 2.566072 1.274149 30 1 0 7.188617 1.142730 2.961166 31 1 0 5.183574 -0.147277 2.344291 32 1 0 5.446571 1.404446 -1.683164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415378 0.000000 3 O 2.335801 1.255257 0.000000 4 O 2.252518 1.235168 2.176944 0.000000 5 C 1.373917 2.524830 2.956037 3.569796 0.000000 6 S 2.711811 4.096404 4.721307 4.917441 1.794799 7 S 2.869188 3.488875 3.255236 4.707840 1.743343 8 Hg 3.446529 4.623315 5.515485 5.008067 3.328055 9 Hg 3.794441 3.480963 2.553395 4.572273 3.466711 10 C 8.073079 7.131020 6.049880 7.630074 8.208918 11 C 7.920354 7.182308 6.088888 7.874051 7.826082 12 C 6.742298 6.145213 5.067897 6.974090 6.527640 13 C 5.522540 4.805705 3.705025 5.601078 5.475822 14 C 5.743328 4.731108 3.642599 5.253677 6.015351 15 C 7.091516 6.020188 4.968877 6.404286 7.405252 16 C 6.927081 7.586079 8.628290 7.282964 7.400121 17 C 7.614993 8.244726 9.170502 8.036493 7.966429 18 C 7.203908 7.884697 8.689370 7.868346 7.367967 19 C 5.986752 6.780590 7.569799 6.909243 6.036948 20 C 5.076001 5.956355 6.897234 6.010967 5.259553 21 C 5.650045 6.430391 7.499720 6.233216 6.076346 22 H 1.079926 2.050263 3.210342 2.328753 2.135818 23 H 9.101878 8.114174 7.049603 8.535460 9.279630 24 H 8.859440 8.194098 7.108942 8.921112 8.670336 25 H 6.931348 6.541463 5.519740 7.486900 6.504761 26 H 5.073635 3.913539 2.879068 4.300308 5.548835 27 H 7.505079 6.309902 5.336415 6.496785 7.984656 28 H 7.541231 8.136804 9.234211 7.698198 8.127155 29 H 8.642766 9.208171 10.122909 8.934946 9.031069 30 H 7.989900 8.627743 9.335831 8.663777 8.075019 31 H 5.962392 6.775556 7.421209 7.078020 5.810235 32 H 5.343823 6.135923 7.293245 5.851132 5.883385 6 7 8 9 10 6 S 0.000000 7 S 2.885375 0.000000 8 Hg 2.435017 4.726255 0.000000 9 Hg 5.068005 2.464900 6.712977 0.000000 10 C 9.880618 7.374961 11.362554 4.915517 0.000000 11 C 9.394302 6.768758 11.083537 4.405631 1.396254 12 C 8.055237 5.396077 9.804479 3.096200 2.421721 13 C 7.123243 4.570744 8.687726 2.111639 2.804599 14 C 7.759018 5.433884 9.046122 3.039007 2.422335 15 C 9.142225 6.798880 10.420483 4.365612 1.396088 16 C 6.776431 8.907395 4.389884 10.523720 14.665765 17 C 7.352045 9.320153 4.918204 11.002037 15.187108 18 C 6.746614 8.547569 4.386920 10.332312 14.641060 19 C 5.374352 7.194951 3.068047 9.067147 13.511569 20 C 4.547155 6.644447 2.112928 8.473576 12.916614 21 C 5.411800 7.619924 3.072307 9.285319 13.538644 22 H 2.822687 3.814565 3.038186 4.829613 8.942808 23 H 10.955689 8.461788 12.414646 6.002332 1.086909 24 H 10.165050 7.505288 11.956692 5.250004 2.157733 25 H 7.881718 5.184082 9.791108 3.199214 3.399608 26 H 7.327200 5.248665 8.383371 3.094594 3.402547 27 H 9.746848 7.553351 10.842639 5.189877 2.157644 28 H 7.531158 9.707074 5.224536 11.224586 15.226426 29 H 8.438631 10.374981 6.004868 12.014433 16.111786 30 H 7.483303 9.112782 5.220083 10.903420 15.184216 31 H 5.165819 6.745324 3.149767 8.695793 13.210254 32 H 5.235476 7.532953 3.157479 9.097834 13.259845 11 12 13 14 15 11 C 0.000000 12 C 1.397638 0.000000 13 C 2.427016 1.402142 0.000000 14 C 2.794674 2.422468 1.402999 0.000000 15 C 2.416428 2.793693 2.427090 1.397888 0.000000 16 C 14.677167 13.531867 12.255447 12.245704 13.503723 17 C 15.173665 14.015420 12.757210 12.777317 14.041191 18 C 14.544602 13.351147 12.145080 12.264964 13.557146 19 C 13.344688 12.116144 10.943268 11.150990 12.477367 20 C 12.770706 11.546595 10.347444 10.531657 11.863452 21 C 13.489576 12.315623 11.066110 11.130019 12.419448 22 H 8.852760 7.711111 6.481338 6.607433 7.912436 23 H 2.156681 3.406566 3.891508 3.407239 2.156823 24 H 1.087202 2.154192 3.409731 3.881871 3.403092 25 H 2.147630 1.086547 2.168265 3.413481 3.880121 26 H 3.881363 3.411796 2.166404 1.086747 2.151648 27 H 3.403123 3.880806 3.409637 2.153741 1.087120 28 H 15.298805 14.189974 12.890504 12.808079 14.029975 29 H 16.139268 15.003444 13.730955 13.702582 14.940936 30 H 15.071808 13.881897 12.703269 12.841049 14.121638 31 H 12.967910 11.715808 10.604685 10.904853 12.242267 32 H 13.233085 12.081715 10.830122 10.866712 12.136820 16 17 18 19 20 16 C 0.000000 17 C 1.396004 0.000000 18 C 2.416335 1.395994 0.000000 19 C 2.793547 2.421277 1.397456 0.000000 20 C 2.427783 2.805282 2.427916 1.402875 0.000000 21 C 1.397502 2.421395 2.793695 2.421588 1.402745 22 H 6.163691 6.991683 6.746421 5.594151 4.509706 23 H 15.635396 16.161596 15.636638 14.530516 13.936810 24 H 15.654080 16.138722 15.475123 14.252863 13.694908 25 H 13.716052 14.173736 13.446818 12.166341 11.622884 26 H 11.353163 11.900499 11.449188 10.385845 9.748258 27 H 13.643639 14.196035 13.785914 12.776949 12.154843 28 H 1.086904 2.157559 3.402865 3.880443 3.409971 29 H 2.156307 1.086665 2.156306 3.405960 3.891947 30 H 3.402902 2.157595 1.086923 2.153522 3.410137 31 H 3.880125 3.398662 2.146554 1.086721 2.169738 32 H 2.146505 3.398698 3.880272 3.413563 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.874103 0.000000 23 H 14.529437 9.945787 0.000000 24 H 14.447586 9.801005 2.486548 0.000000 25 H 12.464064 7.920369 4.294509 2.464972 0.000000 26 H 10.279946 5.872447 4.298390 4.968565 4.320101 27 H 12.623274 8.244941 2.486990 4.303550 4.967241 28 H 2.153517 6.690330 16.171940 16.292780 14.417105 29 H 3.406055 8.010563 17.069253 17.115050 15.185873 30 H 3.880610 7.626267 16.174278 15.985569 13.958223 31 H 3.413452 5.754570 14.240467 13.837736 11.705140 32 H 1.086724 4.433749 14.238679 14.193945 12.251936 26 27 28 29 30 26 H 0.000000 27 H 2.469922 0.000000 28 H 11.883063 14.112834 0.000000 29 H 12.802156 15.052774 2.486568 0.000000 30 H 12.046230 14.357184 4.303309 2.486624 0.000000 31 H 10.207387 12.605374 4.967028 4.293155 2.462692 32 H 10.014307 12.325958 2.462540 4.293131 4.967194 31 32 31 H 0.000000 32 H 4.324049 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236523 0.488266 -0.921265 2 7 0 -0.607892 1.603582 -0.706021 3 8 0 -1.652701 1.520699 -0.015241 4 8 0 -0.246864 2.668247 -1.217672 5 6 0 0.130760 -0.796847 -0.446981 6 16 0 1.490503 -1.913242 -0.802043 7 16 0 -1.105288 -1.656933 0.431473 8 80 0 3.445027 -0.572495 -0.243884 9 80 0 -3.249174 -0.455137 0.243934 10 6 0 -7.701729 1.615474 0.021152 11 6 0 -7.600307 0.234112 0.197442 12 6 0 -6.344273 -0.375208 0.264532 13 6 0 -5.179132 0.397259 0.156162 14 6 0 -5.285702 1.784881 -0.021469 15 6 0 -6.544601 2.388856 -0.088371 16 6 0 6.953504 2.065292 -0.305142 17 6 0 7.449055 1.999186 0.998272 18 6 0 6.806244 1.201790 1.946825 19 6 0 5.668938 0.470094 1.594631 20 6 0 5.166619 0.531846 0.286228 21 6 0 5.816743 1.335099 -0.662360 22 1 0 1.059462 0.771174 -1.560776 23 1 0 -8.679477 2.087318 -0.031233 24 1 0 -8.498386 -0.372659 0.282835 25 1 0 -6.285210 -1.451567 0.400718 26 1 0 -4.393075 2.398517 -0.109145 27 1 0 -6.617946 3.464716 -0.226124 28 1 0 7.449427 2.685614 -1.047181 29 1 0 8.333004 2.567852 1.274121 30 1 0 7.187368 1.147452 2.963286 31 1 0 5.182444 -0.143550 2.348108 32 1 0 5.446543 1.401233 -1.681942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4828257 0.0444682 0.0421642 Leave Link 202 at Sat Feb 16 18:59:59 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8346162497 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 19:00:01 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 19:00:08 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 19:00:10 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.8254828082 Leave Link 401 at Sat Feb 16 19:00:33 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14013246968 DIIS: error= 9.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14013246968 IErMin= 1 ErrMin= 9.98D-04 ErrMax= 9.98D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=2.40D-03 OVMax= 6.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.28D-05 CP: 1.00D+00 E= -1849.14045237644 Delta-E= -0.000319906766 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045237644 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.899D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.897D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=2.77D-04 DE=-3.20D-04 OVMax= 1.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045769251 Delta-E= -0.000005316068 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045769251 IErMin= 3 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.236D+00 0.787D+00 Coeff: -0.230D-01 0.236D+00 0.787D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=7.11D-05 DE=-5.32D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.13D+00 8.77D-01 E= -1849.14045779339 Delta-E= -0.000000100878 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1849.14045779339 IErMin= 4 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-02 0.743D-01 0.414D+00 0.520D+00 Coeff: -0.826D-02 0.743D-01 0.414D+00 0.520D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=8.73D-05 DE=-1.01D-07 OVMax= 1.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.60D-07 CP: 1.00D+00 1.14D+00 9.26D-01 6.85D-01 E= -1849.14045780879 Delta-E= -0.000000015398 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045780879 IErMin= 4 ErrMin= 1.60D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 6.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.256D-01 0.684D-01 0.479D+00 0.477D+00 Coeff: 0.139D-02-0.256D-01 0.684D-01 0.479D+00 0.477D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=4.83D-05 DE=-1.54D-08 OVMax= 8.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.14D+00 9.44D-01 7.85D-01 4.93D-01 E= -1849.14045784976 Delta-E= -0.000000040972 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045784976 IErMin= 6 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 5.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.215D-01 0.265D-01 0.309D+00 0.333D+00 0.351D+00 Coeff: 0.137D-02-0.215D-01 0.265D-01 0.309D+00 0.333D+00 0.351D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=7.89D-06 DE=-4.10D-08 OVMax= 2.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.81D-08 CP: 1.00D+00 1.14D+00 9.44D-01 7.99D-01 4.87D-01 CP: 3.61D-01 E= -1849.14045785317 Delta-E= -0.000000003416 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045785317 IErMin= 7 ErrMin= 3.51D-07 ErrMax= 3.51D-07 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03-0.695D-02 0.532D-02 0.942D-01 0.104D+00 0.145D+00 Coeff-Com: 0.658D+00 Coeff: 0.462D-03-0.695D-02 0.532D-02 0.942D-01 0.104D+00 0.145D+00 Coeff: 0.658D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=1.72D-06 DE=-3.42D-09 OVMax= 2.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 1.00D+00 1.14D+00 9.44D-01 8.00D-01 4.91D-01 CP: 3.76D-01 7.49D-01 E= -1849.14045785314 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1849.14045785317 IErMin= 8 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04-0.547D-03-0.163D-02 0.465D-02 0.690D-02 0.287D-01 Coeff-Com: 0.408D+00 0.554D+00 Coeff: 0.486D-04-0.547D-03-0.163D-02 0.465D-02 0.690D-02 0.287D-01 Coeff: 0.408D+00 0.554D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.20D-07 DE= 3.37D-11 OVMax= 1.28D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.20D-09 CP: 1.00D+00 1.14D+00 9.45D-01 8.00D-01 4.90D-01 CP: 3.82D-01 8.57D-01 7.11D-01 E= -1849.14045785326 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 7.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1849.14045785326 IErMin= 9 ErrMin= 7.88D-08 ErrMax= 7.88D-08 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.410D-03-0.165D-02-0.728D-02-0.690D-02 0.277D-02 Coeff-Com: 0.188D+00 0.343D+00 0.482D+00 Coeff: -0.192D-04 0.410D-03-0.165D-02-0.728D-02-0.690D-02 0.277D-02 Coeff: 0.188D+00 0.343D+00 0.482D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=2.05D-07 DE=-1.16D-10 OVMax= 4.43D-07 SCF Done: E(RB+HF-LYP) = -1849.14045785 A.U. after 9 cycles Convg = 0.5046D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709120588D+03 PE=-8.398800107187D+03 EE= 2.850115912496D+03 Leave Link 502 at Sat Feb 16 19:10:32 2008, MaxMem= 222822400 cpu: 597.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 19:10:42 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 19:10:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 19:15:48 2008, MaxMem= 222822400 cpu: 302.0 (Enter D:\g03w\l716.exe) Dipole = 1.05149281D+00-1.68267187D-01 2.31180405D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012759 -0.000010363 -0.000011824 2 7 0.000007765 0.000012802 0.000025372 3 8 -0.000002934 0.000005366 -0.000001413 4 8 -0.000009811 -0.000013141 -0.000015028 5 6 -0.000012047 -0.000000343 -0.000015175 6 16 0.000002794 -0.000011754 0.000043171 7 16 0.000004351 -0.000004633 -0.000011412 8 80 -0.000000229 0.000014407 -0.000038049 9 80 -0.000001567 0.000012634 0.000041195 10 6 -0.000000963 -0.000001487 -0.000011168 11 6 -0.000000239 0.000001278 0.000008805 12 6 -0.000000976 -0.000000680 -0.000013421 13 6 -0.000001663 -0.000007205 -0.000019187 14 6 0.000001144 0.000001159 0.000007718 15 6 0.000000141 0.000001413 0.000003329 16 6 0.000002461 -0.000005081 -0.000005130 17 6 0.000003870 -0.000004483 -0.000001413 18 6 0.000000964 0.000002375 -0.000000289 19 6 0.000003339 -0.000003692 0.000002256 20 6 -0.000003559 -0.000004629 0.000014166 21 6 -0.000008656 0.000014365 0.000006528 22 1 0.000003458 -0.000003618 0.000001906 23 1 -0.000000531 0.000000969 0.000004666 24 1 -0.000000715 -0.000001254 -0.000006305 25 1 0.000000441 0.000000822 0.000012528 26 1 0.000000507 -0.000000955 -0.000011743 27 1 0.000000109 -0.000000244 -0.000007004 28 1 0.000001605 -0.000002880 -0.000003527 29 1 -0.000003923 0.000008244 -0.000000233 30 1 0.000000180 0.000004367 0.000000335 31 1 0.000002253 0.000000092 0.000001271 32 1 -0.000000326 -0.000003850 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043171 RMS 0.000010230 Leave Link 716 at Sat Feb 16 19:15:51 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049200 RMS 0.000006245 Search for a local minimum. Step number 158 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100101102103104 105106107108109 110111112113114 115116117118119 120121122123124 125126127128129 130131132133134 135136137138139 140141142143144 145146147148149 150151152153154 155156157158 10 Eigenvalues --- 0.00024 0.00097 0.00163 0.00348 0.00497 Eigenvalues --- 0.00560 0.01486 0.01683 0.01729 0.01921 Eigenvalues --- 0.01987 0.02060 0.02073 0.02088 0.02099 Eigenvalues --- 0.02115 0.02123 0.02128 0.02133 0.02135 Eigenvalues --- 0.02136 0.02142 0.02205 0.02252 0.02564 Eigenvalues --- 0.02727 0.03633 0.03905 0.05521 0.07156 Eigenvalues --- 0.11914 0.13570 0.14707 0.14767 0.14888 Eigenvalues --- 0.15903 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16030 0.16043 Eigenvalues --- 0.16214 0.17584 0.20117 0.21982 0.22001 Eigenvalues --- 0.22003 0.22011 0.22294 0.23480 0.23494 Eigenvalues --- 0.23694 0.24512 0.24925 0.25129 0.25636 Eigenvalues --- 0.26240 0.29284 0.32171 0.35139 0.35149 Eigenvalues --- 0.35173 0.35179 0.35187 0.35196 0.35200 Eigenvalues --- 0.35212 0.35224 0.35248 0.36167 0.41627 Eigenvalues --- 0.41676 0.41814 0.41907 0.42652 0.45303 Eigenvalues --- 0.45362 0.45817 0.45920 0.46073 0.46212 Eigenvalues --- 0.46223 0.46284 0.50711 0.78474 0.89039 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.43421050D-06. Quartic linear search produced a step of -0.85259. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.00866463 RMS(Int)= 0.00002159 Iteration 2 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00001 0.00000 2.67468 R2 2.59633 0.00000 0.00000 0.00002 0.00002 2.59635 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37209 0.00000 0.00000 0.00001 0.00001 2.37211 R5 2.33413 -0.00001 0.00000 0.00001 0.00001 2.33414 R6 4.82522 0.00000 -0.00003 0.00013 0.00009 4.82531 R7 3.39168 0.00000 0.00001 -0.00007 -0.00006 3.39162 R8 3.29444 0.00000 0.00000 -0.00002 -0.00002 3.29442 R9 4.60152 0.00000 0.00000 0.00004 0.00003 4.60155 R10 4.65799 0.00001 0.00000 0.00005 0.00005 4.65804 R11 3.99286 0.00000 0.00000 0.00001 0.00001 3.99286 R12 3.99042 0.00000 0.00000 -0.00001 -0.00001 3.99041 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R18 2.64966 0.00000 0.00000 0.00001 0.00001 2.64967 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65128 0.00000 0.00000 0.00000 0.00000 2.65129 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05366 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 0.00000 0.00001 0.00000 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63805 0.00000 0.00000 0.00000 0.00000 2.63804 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65105 0.00000 0.00000 0.00002 0.00001 2.65106 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65080 0.00000 0.00000 -0.00001 -0.00001 2.65080 R34 2.05361 0.00000 0.00000 -0.00001 0.00000 2.05361 A1 2.26353 0.00000 0.00001 -0.00001 0.00000 2.26352 A2 1.91586 0.00000 0.00000 0.00000 -0.00001 1.91585 A3 2.10380 0.00000 0.00000 0.00001 0.00001 2.10381 A4 2.12732 0.00001 0.00000 0.00002 0.00003 2.12735 A5 2.02845 0.00000 0.00000 -0.00002 -0.00002 2.02843 A6 2.12723 0.00000 0.00000 -0.00001 -0.00001 2.12722 A7 2.24896 -0.00001 0.00005 -0.00066 -0.00060 2.24835 A8 2.04339 -0.00001 0.00000 0.00004 0.00004 2.04344 A9 2.33227 0.00000 0.00001 -0.00004 -0.00003 2.33224 A10 1.90705 0.00001 -0.00001 0.00000 -0.00001 1.90705 A11 1.79289 -0.00001 0.00002 -0.00007 -0.00005 1.79284 A12 1.91537 0.00000 -0.00001 -0.00029 -0.00030 1.91507 A13 1.41132 0.00000 0.00002 -0.00004 -0.00003 1.41129 A14 1.82850 -0.00001 0.00005 0.00061 0.00065 1.82915 A15 3.04063 0.00000 -0.00001 0.00005 0.00002 3.04065 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A23 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13398 0.00000 -0.00001 -0.00007 -0.00008 2.13389 A26 2.06454 0.00000 0.00001 0.00008 0.00009 2.06464 A27 2.08466 0.00000 0.00000 -0.00001 -0.00001 2.08465 A28 2.09647 0.00000 0.00000 0.00001 0.00001 2.09648 A29 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A30 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A31 2.09824 0.00000 0.00000 0.00000 -0.00001 2.09823 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09700 A33 2.08795 0.00000 0.00000 0.00000 0.00000 2.08796 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 0.00000 0.00001 0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09555 0.00000 0.00000 -0.00001 -0.00001 2.09554 A40 2.09737 0.00000 0.00000 -0.00001 -0.00001 2.09737 A41 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07745 0.00000 0.00000 -0.00001 -0.00001 2.07744 A45 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A46 2.09756 -0.00001 0.00002 -0.00021 -0.00019 2.09737 A47 2.10279 0.00001 -0.00002 0.00021 0.00019 2.10298 A48 2.08283 0.00000 0.00000 0.00000 0.00000 2.08284 A49 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A50 2.07730 0.00000 0.00000 -0.00001 0.00000 2.07729 A51 2.10763 0.00000 0.00000 0.00001 0.00001 2.10764 A52 3.16386 0.00000 0.00002 -0.00012 -0.00011 3.16376 A53 3.08344 -0.00005 0.00018 -0.00147 -0.00129 3.08215 D1 -0.02627 0.00000 -0.00011 0.00029 0.00018 -0.02609 D2 3.09489 0.00001 -0.00010 0.00035 0.00025 3.09514 D3 3.11558 0.00000 -0.00009 0.00020 0.00011 3.11570 D4 -0.04644 0.00001 -0.00008 0.00026 0.00018 -0.04626 D5 -3.03832 0.00000 -0.00004 0.00020 0.00016 -3.03817 D6 0.14013 0.00000 -0.00004 0.00015 0.00011 0.14024 D7 0.10298 0.00000 -0.00007 0.00029 0.00023 0.10321 D8 -3.00175 0.00000 -0.00007 0.00025 0.00018 -3.00157 D9 -0.58104 0.00000 0.00020 -0.00115 -0.00095 -0.58200 D10 2.58213 -0.00001 0.00019 -0.00122 -0.00103 2.58111 D11 0.77318 0.00000 -0.00013 0.00134 0.00120 0.77439 D12 -2.39226 0.00000 0.00011 0.00402 0.00414 -2.38812 D13 0.81142 0.00000 -0.00001 -0.00072 -0.00073 0.81069 D14 -2.35843 0.00000 -0.00001 -0.00069 -0.00070 -2.35913 D15 0.31174 0.00000 0.00006 0.00048 0.00054 0.31228 D16 -2.79509 0.00000 0.00005 0.00044 0.00049 -2.79460 D17 1.57238 0.00003 -0.00174 0.01214 0.01040 1.58278 D18 -1.58115 0.00003 -0.00178 0.01249 0.01071 -1.57044 D19 -0.48395 0.00000 0.00001 -0.00084 -0.00082 -0.48477 D20 2.88853 -0.00001 -0.00242 -0.02723 -0.02965 2.85888 D21 -3.13985 0.00000 0.00026 -0.00048 -0.00022 -3.14007 D22 0.00553 0.00000 0.00031 0.00002 0.00033 0.00586 D23 -0.23410 0.00000 0.00275 0.02646 0.02921 -0.20489 D24 2.91129 0.00000 0.00279 0.02696 0.02975 2.94104 D25 0.00011 0.00000 -0.00001 0.00004 0.00003 0.00014 D26 -3.14112 0.00000 -0.00001 0.00008 0.00007 -3.14105 D27 3.14109 0.00000 -0.00001 0.00013 0.00011 3.14120 D28 -0.00014 0.00000 -0.00002 0.00017 0.00015 0.00001 D29 -0.00054 0.00000 0.00000 0.00002 0.00002 -0.00052 D30 3.14117 0.00000 0.00001 -0.00001 0.00000 3.14117 D31 -3.14152 0.00000 0.00000 -0.00007 -0.00006 -3.14158 D32 0.00019 0.00000 0.00001 -0.00010 -0.00008 0.00010 D33 0.00080 0.00000 0.00000 -0.00007 -0.00007 0.00073 D34 -3.14018 0.00000 0.00001 -0.00015 -0.00014 -3.14031 D35 -3.14116 0.00000 0.00001 -0.00011 -0.00011 -3.14126 D36 0.00105 -0.00001 0.00002 -0.00019 -0.00017 0.00088 D37 -3.13903 0.00000 0.00006 0.00055 0.00061 -3.13842 D38 -0.00127 0.00000 0.00001 0.00005 0.00006 -0.00121 D39 0.00194 0.00000 0.00004 0.00063 0.00068 0.00262 D40 3.13970 0.00000 0.00000 0.00013 0.00013 3.13983 D41 3.13875 0.00000 -0.00006 -0.00047 -0.00054 3.13821 D42 -0.00173 0.00000 -0.00008 -0.00041 -0.00049 -0.00222 D43 0.00084 0.00000 -0.00002 0.00001 -0.00001 0.00083 D44 -3.13964 0.00000 -0.00004 0.00007 0.00003 -3.13961 D45 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00003 D46 3.14154 0.00000 0.00000 -0.00002 -0.00001 3.14153 D47 3.14055 0.00000 0.00003 -0.00011 -0.00007 3.14048 D48 -0.00115 0.00000 0.00002 -0.00008 -0.00005 -0.00121 D49 -0.00057 0.00000 -0.00001 0.00007 0.00006 -0.00051 D50 -3.14141 0.00000 -0.00001 0.00011 0.00010 -3.14131 D51 3.14018 0.00000 0.00000 0.00002 0.00002 3.14020 D52 -0.00066 0.00000 -0.00001 0.00006 0.00006 -0.00060 D53 0.00033 0.00000 0.00001 -0.00006 -0.00005 0.00027 D54 3.14046 0.00000 0.00000 -0.00005 -0.00005 3.14042 D55 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14044 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00019 0.00000 0.00001 -0.00004 -0.00003 0.00016 D58 -3.14061 0.00000 0.00001 -0.00005 -0.00004 -3.14065 D59 3.14104 0.00000 0.00001 -0.00008 -0.00007 3.14096 D60 0.00023 0.00000 0.00001 -0.00009 -0.00008 0.00015 D61 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D63 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D64 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D65 -3.13978 0.00000 -0.00001 0.00008 0.00007 -3.13972 D66 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00066 D67 0.00079 0.00000 -0.00001 0.00007 0.00006 0.00086 D68 3.13991 0.00000 0.00000 0.00000 0.00001 3.13992 D69 3.13940 0.00000 0.00001 -0.00005 -0.00004 3.13936 D70 -0.00071 0.00000 0.00001 -0.00006 -0.00005 -0.00076 D71 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D72 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.028774 0.001800 NO RMS Displacement 0.008667 0.001200 NO Predicted change in Energy=-5.422543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 19:15:53 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236165 0.489331 -0.916787 2 7 0 -0.607444 1.604996 -0.700181 3 8 0 -1.651352 1.522502 -0.007983 4 8 0 -0.246651 2.669564 -1.212210 5 6 0 0.130357 -0.795874 -0.442734 6 16 0 1.489167 -1.912799 -0.799535 7 16 0 -1.105110 -1.655590 0.436878 8 80 0 3.444920 -0.572416 -0.244739 9 80 0 -3.248605 -0.452843 0.250623 10 6 0 -7.701920 1.614766 0.015397 11 6 0 -7.599990 0.233746 0.194053 12 6 0 -6.343712 -0.374633 0.265014 13 6 0 -5.178829 0.398430 0.158091 14 6 0 -5.285917 1.785706 -0.021942 15 6 0 -6.545055 2.388748 -0.092655 16 6 0 6.947074 2.073952 -0.305350 17 6 0 7.451054 1.997502 0.994262 18 6 0 6.816119 1.190265 1.939788 19 6 0 5.678248 0.459079 1.588363 20 6 0 5.167451 0.531235 0.283772 21 6 0 5.809693 1.344340 -0.661780 22 1 0 1.058412 0.772014 -1.557284 23 1 0 -8.679857 2.085888 -0.039892 24 1 0 -8.497862 -0.373500 0.278252 25 1 0 -6.284256 -1.450727 0.403125 26 1 0 -4.393498 2.399793 -0.108576 27 1 0 -6.618790 3.464346 -0.232238 28 1 0 7.436861 2.701948 -1.045006 29 1 0 8.335418 2.565807 1.269530 30 1 0 7.203843 1.127814 2.953284 31 1 0 5.197960 -0.162328 2.339458 32 1 0 5.432847 1.418642 -1.678358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415380 0.000000 3 O 2.335826 1.255264 0.000000 4 O 2.252509 1.235172 2.176947 0.000000 5 C 1.373927 2.524838 2.956072 3.569802 0.000000 6 S 2.711824 4.096404 4.721303 4.917460 1.794767 7 S 2.869166 3.488838 3.255234 4.707802 1.743333 8 Hg 3.446021 4.622791 5.515135 5.007407 3.327981 9 Hg 3.793963 3.480583 2.553445 4.571764 3.466382 10 C 8.071479 7.130480 6.051317 7.628935 8.207658 11 C 7.918625 7.181622 6.089993 7.872889 7.824570 12 C 6.740762 6.144535 5.068717 6.973053 6.526249 13 C 5.521393 4.805205 3.705970 5.600192 5.474926 14 C 5.742362 4.730833 3.644110 5.252823 6.014786 15 C 7.090269 6.019849 4.970501 6.403292 7.404424 16 C 6.922513 7.579351 8.621221 7.275083 7.397460 17 C 7.614547 8.244064 9.169728 8.035848 7.966211 18 C 7.207436 7.889913 8.694956 7.874398 7.370249 19 C 5.991073 6.786787 7.576425 6.916204 6.039814 20 C 5.075498 5.955714 6.896651 6.010234 5.259405 21 C 5.644492 6.422543 7.491755 6.224026 6.073167 22 H 1.079924 2.050258 3.210356 2.328725 2.135832 23 H 9.100186 8.113637 7.051121 8.534282 9.278293 24 H 8.857529 8.193319 7.109955 8.919876 8.668586 25 H 6.929782 6.540712 5.520226 7.485904 6.503197 26 H 5.073149 3.913554 2.880820 4.299665 5.548803 27 H 7.503981 6.309710 5.338211 6.495859 7.984033 28 H 7.534065 8.126071 9.222912 7.685399 8.122960 29 H 8.642316 9.207480 10.122059 8.934299 9.030823 30 H 7.995852 8.636649 9.345553 8.673995 8.078844 31 H 5.970527 6.787160 7.433854 7.090680 5.815717 32 H 5.333772 6.121819 7.279204 5.834278 5.877691 6 7 8 9 10 6 S 0.000000 7 S 2.885333 0.000000 8 Hg 2.435035 4.726589 0.000000 9 Hg 5.067621 2.464926 6.712895 0.000000 10 C 9.878457 7.375011 11.362371 4.915522 0.000000 11 C 9.391893 6.768458 11.082981 4.405583 1.396254 12 C 8.053149 5.395678 9.803891 3.096129 2.421724 13 C 7.121868 4.570767 8.687569 2.111633 2.804608 14 C 7.757922 5.434352 9.046430 3.039084 2.422330 15 C 9.140662 6.799270 10.420711 4.365668 1.396088 16 C 6.776958 8.904946 4.389991 10.518825 14.659699 17 C 7.352024 9.320070 4.918203 11.001814 15.189381 18 C 6.746059 8.550059 4.386820 10.336912 14.651176 19 C 5.373664 7.198033 3.067898 9.072478 13.521787 20 C 4.547156 6.644597 2.112932 8.473459 12.917693 21 C 5.412474 7.617161 3.072463 9.279823 13.531275 22 H 2.822756 3.814547 3.037382 4.828995 8.940189 23 H 10.953337 8.461841 12.414457 6.002337 1.086910 24 H 10.162274 7.504778 11.955882 5.249929 2.157735 25 H 7.879467 5.183305 9.790200 3.199094 3.399611 26 H 7.326774 5.249490 8.384113 3.094727 3.402543 27 H 9.745485 7.553948 10.843148 5.189958 2.157646 28 H 7.532012 9.703060 5.224698 11.216529 15.214766 29 H 8.438607 10.374829 6.004866 12.014158 16.114389 30 H 7.482412 9.116926 5.219927 10.911303 15.200332 31 H 5.164549 6.751172 3.149507 8.705865 13.227480 32 H 5.236740 7.527949 3.157757 9.087961 13.244976 11 12 13 14 15 11 C 0.000000 12 C 1.397639 0.000000 13 C 2.427022 1.402145 0.000000 14 C 2.794668 2.422465 1.403001 0.000000 15 C 2.416429 2.793696 2.427099 1.397887 0.000000 16 C 14.671498 13.526489 12.249885 12.239669 13.497477 17 C 15.175148 14.016220 12.758141 12.779201 14.043701 18 C 14.552895 13.357954 12.152376 12.274454 13.567909 19 C 13.353145 12.123277 10.951049 11.160911 12.488337 20 C 12.771222 11.546767 10.347896 10.532809 11.864857 21 C 13.482785 12.309309 11.059591 11.122804 12.411869 22 H 8.850132 7.708891 6.479603 6.605707 7.910225 23 H 2.156681 3.406568 3.891517 3.407236 2.156824 24 H 1.087203 2.154191 3.409735 3.881865 3.403094 25 H 2.147630 1.086549 2.168269 3.413481 3.880126 26 H 3.881358 3.411795 2.166405 1.086748 2.151644 27 H 3.403124 3.880809 3.409645 2.153742 1.087120 28 H 15.288367 14.180468 12.880577 12.796689 14.017811 29 H 16.141016 15.004402 13.731995 13.704643 14.943740 30 H 15.085297 13.893178 12.715175 12.856084 14.138596 31 H 12.982571 11.728537 10.618406 10.921663 12.260569 32 H 13.219862 12.069792 10.817627 10.852206 12.121291 16 17 18 19 20 16 C 0.000000 17 C 1.396006 0.000000 18 C 2.416340 1.395992 0.000000 19 C 2.793545 2.421270 1.397456 0.000000 20 C 2.427777 2.805277 2.427925 1.402882 0.000000 21 C 1.397502 2.421397 2.793706 2.421593 1.402742 22 H 6.159443 6.991287 6.749492 5.597849 4.509065 23 H 15.629191 16.164269 15.647574 14.541420 13.938064 24 H 15.648536 16.140082 15.483026 14.260844 13.695231 25 H 13.711068 14.173866 13.451988 12.171838 11.622564 26 H 11.346958 11.902584 11.459244 10.396443 9.749727 27 H 13.637127 14.199171 13.798041 12.789189 12.156681 28 H 1.086903 2.157559 3.402867 3.880440 3.409966 29 H 2.156308 1.086665 2.156300 3.405952 3.891943 30 H 3.402911 2.157600 1.086924 2.153522 3.410145 31 H 3.880124 3.398655 2.146552 1.086723 2.169747 32 H 2.146500 3.398696 3.880280 3.413569 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.868692 0.000000 23 H 14.521836 9.942968 0.000000 24 H 14.440941 9.798151 2.486550 0.000000 25 H 12.458331 7.918241 4.294510 2.464967 0.000000 26 H 10.272542 5.871263 4.298387 4.968561 4.320105 27 H 12.615314 8.242805 2.486994 4.303553 4.967246 28 H 2.153517 6.683688 16.159776 16.282653 14.408706 29 H 3.406057 8.010205 17.072331 17.116701 15.186114 30 H 3.880622 7.631392 16.191632 15.998540 13.967139 31 H 3.413458 5.761376 14.258667 13.851667 11.715401 32 H 1.086721 4.423627 14.223158 14.181141 12.241583 26 27 28 29 30 26 H 0.000000 27 H 2.469917 0.000000 28 H 11.871208 14.099758 0.000000 29 H 12.804375 15.056262 2.486567 0.000000 30 H 12.061975 14.376096 4.303314 2.486627 0.000000 31 H 10.225135 12.625449 4.967026 4.293147 2.462685 32 H 9.999196 12.309270 2.462535 4.293127 4.967203 31 32 31 H 0.000000 32 H 4.324058 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236118 0.491247 -0.917160 2 7 0 -0.607784 1.606132 -0.697705 3 8 0 -1.651930 1.521478 -0.006126 4 8 0 -0.247010 2.672215 -1.206586 5 6 0 0.130385 -0.795316 -0.446788 6 16 0 1.489540 -1.910965 -0.806252 7 16 0 -1.105239 -1.657755 0.429934 8 80 0 3.444832 -0.571784 -0.246946 9 80 0 -3.248897 -0.454896 0.246300 10 6 0 -7.702524 1.612518 0.015297 11 6 0 -7.600393 0.231016 0.190080 12 6 0 -6.344024 -0.377320 0.259778 13 6 0 -5.179251 0.396266 0.155471 14 6 0 -5.286541 1.784025 -0.020671 15 6 0 -6.545768 2.387024 -0.090139 16 6 0 6.946498 2.075416 -0.298780 17 6 0 7.450017 1.995382 1.000796 18 6 0 6.814892 1.185349 1.943799 19 6 0 5.677290 0.454943 1.589889 20 6 0 5.166957 0.530695 0.285320 21 6 0 5.809388 1.346598 -0.657691 22 1 0 1.058545 0.775900 -1.556553 23 1 0 -8.680531 2.083607 -0.039015 24 1 0 -8.498179 -0.376638 0.272230 25 1 0 -6.284411 -1.453789 0.394863 26 1 0 -4.394207 2.398526 -0.105240 27 1 0 -6.619660 3.462998 -0.226702 28 1 0 7.436434 2.705597 -1.036475 29 1 0 8.334171 2.563075 1.277995 30 1 0 7.202257 1.120103 2.957256 31 1 0 5.196846 -0.168680 2.339044 32 1 0 5.432900 1.423706 -1.674192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4831154 0.0444693 0.0421632 Leave Link 202 at Sat Feb 16 19:15:55 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8700742298 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 19:15:57 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 19:16:04 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 19:16:06 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.7998131519 Leave Link 401 at Sat Feb 16 19:16:29 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14013649762 DIIS: error= 9.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14013649762 IErMin= 1 ErrMin= 9.57D-04 ErrMax= 9.57D-04 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.31D-05 MaxDP=2.22D-03 OVMax= 6.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.31D-05 CP: 1.00D+00 E= -1849.14045155024 Delta-E= -0.000315052620 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045155024 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.875D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.874D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=2.60D-04 DE=-3.15D-04 OVMax= 1.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.00D-06 CP: 1.00D+00 1.11D+00 E= -1849.14045657451 Delta-E= -0.000005024274 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045657451 IErMin= 3 ErrMin= 3.36D-05 ErrMax= 3.36D-05 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-01 0.337D+00 0.694D+00 Coeff: -0.307D-01 0.337D+00 0.694D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=1.86D-04 DE=-5.02D-06 OVMax= 4.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 1.13D+00 6.52D-01 E= -1849.14045656532 Delta-E= 0.000000009194 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1849.14045657451 IErMin= 3 ErrMin= 3.36D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.138D+00 0.510D+00 0.367D+00 Coeff: -0.138D-01 0.138D+00 0.510D+00 0.367D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.43D-04 DE= 9.19D-09 OVMax= 2.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.13D+00 7.71D-01 5.33D-01 E= -1849.14045691606 Delta-E= -0.000000350745 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045691606 IErMin= 5 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.444D-02 0.172D+00 0.252D+00 0.574D+00 Coeff: -0.153D-02 0.444D-02 0.172D+00 0.252D+00 0.574D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=4.13D-05 DE=-3.51D-07 OVMax= 8.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.22D-07 CP: 1.00D+00 1.13D+00 8.17D-01 5.44D-01 6.53D-01 E= -1849.14045693889 Delta-E= -0.000000022826 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045693889 IErMin= 6 ErrMin= 4.80D-06 ErrMax= 4.80D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.192D-01 0.405D-01 0.122D+00 0.411D+00 0.444D+00 Coeff: 0.108D-02-0.192D-01 0.405D-01 0.122D+00 0.411D+00 0.444D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=2.35D-05 DE=-2.28D-08 OVMax= 3.99D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.13D+00 8.11D-01 5.88D-01 6.65D-01 CP: 4.31D-01 E= -1849.14045694992 Delta-E= -0.000000011031 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045694992 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-03-0.119D-01 0.109D-01 0.543D-01 0.205D+00 0.271D+00 Coeff-Com: 0.470D+00 Coeff: 0.755D-03-0.119D-01 0.109D-01 0.543D-01 0.205D+00 0.271D+00 Coeff: 0.470D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.88D-08 MaxDP=5.31D-06 DE=-1.10D-08 OVMax= 6.70D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.72D-08 CP: 1.00D+00 1.13D+00 8.09D-01 5.88D-01 6.87D-01 CP: 4.50D-01 4.49D-01 E= -1849.14045695041 Delta-E= -0.000000000494 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045695041 IErMin= 8 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 5.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.518D-02 0.276D-02 0.210D-01 0.845D-01 0.120D+00 Coeff-Com: 0.267D+00 0.510D+00 Coeff: 0.342D-03-0.518D-02 0.276D-02 0.210D-01 0.845D-01 0.120D+00 Coeff: 0.267D+00 0.510D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=1.51D-06 DE=-4.94D-10 OVMax= 2.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.13D+00 8.09D-01 5.88D-01 6.88D-01 CP: 4.58D-01 4.87D-01 7.02D-01 E= -1849.14045695016 Delta-E= 0.000000000251 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1849.14045695041 IErMin= 9 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-04-0.445D-03-0.989D-03 0.253D-03 0.490D-02 0.122D-01 Coeff-Com: 0.584D-01 0.301D+00 0.625D+00 Coeff: 0.380D-04-0.445D-03-0.989D-03 0.253D-03 0.490D-02 0.122D-01 Coeff: 0.584D-01 0.301D+00 0.625D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=5.29D-07 DE= 2.51D-10 OVMax= 8.06D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.08D-09 CP: 1.00D+00 1.13D+00 8.09D-01 5.88D-01 6.88D-01 CP: 4.58D-01 4.96D-01 8.16D-01 7.69D-01 E= -1849.14045695033 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1849.14045695041 IErMin=10 ErrMin= 7.87D-08 ErrMax= 7.87D-08 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 5.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.362D-03-0.105D-02-0.254D-02-0.756D-02-0.707D-02 Coeff-Com: 0.588D-02 0.140D+00 0.421D+00 0.452D+00 Coeff: -0.178D-04 0.362D-03-0.105D-02-0.254D-02-0.756D-02-0.707D-02 Coeff: 0.588D-02 0.140D+00 0.421D+00 0.452D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=2.94D-07 DE=-1.74D-10 OVMax= 3.82D-07 SCF Done: E(RB+HF-LYP) = -1849.14045695 A.U. after 10 cycles Convg = 0.4295D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709104253D+03 PE=-8.398870575463D+03 EE= 2.850150940030D+03 Leave Link 502 at Sat Feb 16 19:27:33 2008, MaxMem= 222822400 cpu: 662.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 19:27:42 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 19:27:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 19:32:47 2008, MaxMem= 222822400 cpu: 301.0 (Enter D:\g03w\l716.exe) Dipole = 1.05112987D+00-1.69460095D-01 2.28140035D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007064 -0.000004893 -0.000005599 2 7 0.000001955 0.000007527 0.000012595 3 8 -0.000000274 0.000002237 -0.000001978 4 8 -0.000004760 -0.000008526 -0.000009804 5 6 -0.000004476 0.000000481 -0.000006723 6 16 0.000001082 -0.000008428 0.000026829 7 16 0.000004818 0.000008050 0.000032031 8 80 0.000000353 0.000007555 -0.000017363 9 80 -0.000010252 -0.000020004 -0.000055776 10 6 -0.000000778 -0.000000975 -0.000006580 11 6 0.000000515 0.000000125 0.000005015 12 6 0.000000458 0.000000262 -0.000008686 13 6 0.000002428 0.000011441 0.000032634 14 6 0.000001339 -0.000000261 0.000005921 15 6 0.000000792 0.000000625 -0.000000065 16 6 0.000000407 -0.000003363 -0.000004766 17 6 0.000002146 -0.000000622 -0.000001672 18 6 -0.000000415 0.000002020 0.000000729 19 6 0.000001679 -0.000001368 -0.000000795 20 6 0.000000923 -0.000001686 0.000008727 21 6 -0.000007079 0.000006054 0.000004533 22 1 0.000001863 -0.000003815 0.000001098 23 1 -0.000000466 0.000000563 0.000000778 24 1 -0.000000465 -0.000000293 -0.000002142 25 1 0.000000019 0.000001078 0.000008428 26 1 -0.000000076 -0.000000768 -0.000007694 27 1 -0.000000005 -0.000000295 -0.000006431 28 1 0.000001244 -0.000002537 -0.000003521 29 1 -0.000001659 0.000005600 -0.000001396 30 1 0.000000295 0.000005101 0.000000322 31 1 0.000001255 0.000002597 0.000002031 32 1 0.000000069 -0.000003480 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055776 RMS 0.000009355 Leave Link 716 at Sat Feb 16 19:32:50 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023861 RMS 0.000003475 Search for a local minimum. Step number 159 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111112113114115 116117118119120 121122123124125 126127128129130 131132133134135 136137138139140 141142143144145 146147148149150 151152153154155 156157158159 10 Trust test=-1.76D+00 RLast= 4.94D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.87938. Iteration 1 RMS(Cart)= 0.00848383 RMS(Int)= 0.00002183 Iteration 2 RMS(Cart)= 0.00003782 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00000 0.00000 2.67468 R2 2.59635 0.00000 -0.00002 0.00000 -0.00002 2.59633 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37211 0.00000 -0.00001 0.00000 -0.00001 2.37210 R5 2.33414 0.00000 -0.00001 0.00000 -0.00001 2.33413 R6 4.82531 0.00000 -0.00012 0.00000 -0.00012 4.82519 R7 3.39162 0.00000 0.00006 0.00000 0.00006 3.39168 R8 3.29442 0.00000 0.00002 0.00000 0.00002 3.29444 R9 4.60155 0.00000 -0.00003 0.00000 -0.00003 4.60152 R10 4.65804 0.00000 -0.00005 0.00000 -0.00005 4.65799 R11 3.99286 0.00000 -0.00001 0.00000 -0.00001 3.99286 R12 3.99041 0.00000 0.00001 0.00000 0.00001 3.99042 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05452 0.00000 0.00000 0.00000 0.00000 2.05451 R18 2.64967 0.00000 -0.00001 0.00000 -0.00001 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65129 0.00000 0.00000 0.00000 0.00000 2.65128 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05366 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 0.00000 0.00000 0.00000 2.63806 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63804 0.00000 0.00000 0.00000 0.00000 2.63805 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65106 0.00000 -0.00001 0.00000 -0.00001 2.65105 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65080 0.00000 0.00001 0.00000 0.00001 2.65081 R34 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A1 2.26352 0.00000 0.00001 0.00000 0.00001 2.26354 A2 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A3 2.10381 0.00000 -0.00001 0.00000 -0.00001 2.10380 A4 2.12735 0.00000 -0.00002 0.00000 -0.00002 2.12733 A5 2.02843 0.00000 0.00001 0.00000 0.00001 2.02845 A6 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A7 2.24835 0.00000 0.00059 0.00000 0.00059 2.24894 A8 2.04344 -0.00001 -0.00003 0.00000 -0.00003 2.04340 A9 2.33224 0.00000 0.00004 0.00000 0.00004 2.33228 A10 1.90705 0.00001 0.00000 0.00000 0.00000 1.90704 A11 1.79284 0.00000 0.00007 0.00000 0.00007 1.79290 A12 1.91507 0.00000 0.00025 0.00000 0.00025 1.91532 A13 1.41129 0.00000 0.00004 0.00000 0.00004 1.41133 A14 1.82915 0.00000 -0.00052 0.00000 -0.00051 1.82863 A15 3.04065 0.00000 -0.00003 0.00000 -0.00003 3.04063 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09747 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A23 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10630 A25 2.13389 0.00000 0.00006 0.00000 0.00006 2.13396 A26 2.06464 0.00000 -0.00007 0.00000 -0.00007 2.06456 A27 2.08465 0.00000 0.00001 0.00000 0.00001 2.08466 A28 2.09648 0.00000 -0.00001 0.00000 -0.00001 2.09647 A29 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A30 2.08504 0.00000 0.00001 0.00000 0.00001 2.08504 A31 2.09823 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09700 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08796 0.00000 0.00000 0.00000 0.00000 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 -0.00001 0.00000 -0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09554 0.00000 0.00001 0.00000 0.00001 2.09555 A40 2.09737 0.00000 0.00001 0.00000 0.00001 2.09737 A41 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07744 0.00000 0.00001 0.00000 0.00001 2.07745 A45 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A46 2.09737 0.00000 0.00019 0.00000 0.00019 2.09756 A47 2.10298 0.00000 -0.00019 0.00000 -0.00019 2.10279 A48 2.08284 0.00000 0.00000 0.00000 0.00000 2.08283 A49 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A50 2.07729 0.00000 0.00000 0.00000 0.00000 2.07730 A51 2.10764 0.00000 -0.00001 0.00000 -0.00001 2.10763 A52 3.16376 0.00000 0.00011 0.00000 0.00011 3.16387 A53 3.08215 -0.00002 0.00132 0.00000 0.00132 3.08347 D1 -0.02609 0.00000 -0.00027 0.00000 -0.00027 -0.02636 D2 3.09514 0.00001 -0.00032 0.00000 -0.00032 3.09481 D3 3.11570 0.00000 -0.00019 0.00000 -0.00019 3.11551 D4 -0.04626 0.00001 -0.00024 0.00000 -0.00024 -0.04650 D5 -3.03817 0.00000 -0.00018 0.00000 -0.00018 -3.03834 D6 0.14024 0.00000 -0.00014 0.00000 -0.00014 0.14010 D7 0.10321 0.00000 -0.00027 0.00000 -0.00027 0.10294 D8 -3.00157 0.00000 -0.00023 0.00000 -0.00023 -3.00180 D9 -0.58200 0.00000 0.00104 0.00000 0.00104 -0.58096 D10 2.58111 -0.00001 0.00110 0.00000 0.00110 2.58221 D11 0.77439 0.00000 -0.00120 0.00000 -0.00120 0.77319 D12 -2.38812 0.00000 -0.00353 0.00000 -0.00353 -2.39165 D13 0.81069 0.00000 0.00063 0.00000 0.00063 0.81132 D14 -2.35913 0.00000 0.00061 0.00000 0.00061 -2.35852 D15 0.31228 0.00000 -0.00041 0.00000 -0.00041 0.31187 D16 -2.79460 0.00000 -0.00038 0.00000 -0.00038 -2.79497 D17 1.58278 0.00002 -0.01094 0.00000 -0.01094 1.57185 D18 -1.57044 0.00002 -0.01126 0.00000 -0.01126 -1.58169 D19 -0.48477 0.00000 0.00074 0.00000 0.00074 -0.48403 D20 2.85888 0.00000 0.02358 0.00000 0.02358 2.88246 D21 -3.14007 0.00000 0.00046 0.00000 0.00046 -3.13961 D22 0.00586 0.00000 0.00003 0.00000 0.00003 0.00589 D23 -0.20489 -0.00001 -0.02285 0.00000 -0.02285 -0.22774 D24 2.94104 -0.00001 -0.02328 0.00000 -0.02328 2.91776 D25 0.00014 0.00000 -0.00003 0.00000 -0.00003 0.00010 D26 -3.14105 0.00000 -0.00007 0.00000 -0.00007 -3.14113 D27 3.14120 0.00000 -0.00011 0.00000 -0.00011 3.14109 D28 0.00001 0.00000 -0.00015 0.00000 -0.00015 -0.00014 D29 -0.00052 0.00000 -0.00002 0.00000 -0.00002 -0.00053 D30 3.14117 0.00000 0.00001 0.00000 0.00001 3.14118 D31 -3.14158 0.00000 0.00006 0.00000 0.00006 -3.14152 D32 0.00010 0.00000 0.00009 0.00000 0.00009 0.00019 D33 0.00073 0.00000 0.00006 0.00000 0.00006 0.00079 D34 -3.14031 0.00000 0.00013 0.00000 0.00013 -3.14018 D35 -3.14126 0.00000 0.00010 0.00000 0.00010 -3.14116 D36 0.00088 0.00000 0.00017 0.00000 0.00017 0.00105 D37 -3.13842 0.00000 -0.00048 0.00000 -0.00048 -3.13889 D38 -0.00121 0.00000 -0.00004 0.00000 -0.00004 -0.00125 D39 0.00262 0.00000 -0.00055 0.00000 -0.00055 0.00207 D40 3.13983 0.00000 -0.00011 0.00000 -0.00011 3.13971 D41 3.13821 0.00000 0.00041 0.00000 0.00041 3.13862 D42 -0.00222 0.00000 0.00035 0.00000 0.00035 -0.00187 D43 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D44 -3.13961 0.00000 -0.00007 0.00000 -0.00007 -3.13968 D45 0.00003 0.00000 0.00004 0.00000 0.00004 0.00007 D46 3.14153 0.00000 0.00002 0.00000 0.00002 3.14154 D47 3.14048 0.00000 0.00010 0.00000 0.00010 3.14058 D48 -0.00121 0.00000 0.00007 0.00000 0.00007 -0.00114 D49 -0.00051 0.00000 -0.00006 0.00000 -0.00006 -0.00057 D50 -3.14131 0.00000 -0.00010 0.00000 -0.00010 -3.14141 D51 3.14020 0.00000 -0.00002 0.00000 -0.00002 3.14018 D52 -0.00060 0.00000 -0.00006 0.00000 -0.00006 -0.00066 D53 0.00027 0.00000 0.00005 0.00000 0.00005 0.00033 D54 3.14042 0.00000 0.00005 0.00000 0.00005 3.14046 D55 -3.14044 0.00000 0.00001 0.00000 0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00016 0.00000 0.00004 0.00000 0.00004 0.00019 D58 -3.14065 0.00000 0.00004 0.00000 0.00004 -3.14061 D59 3.14096 0.00000 0.00007 0.00000 0.00007 3.14104 D60 0.00015 0.00000 0.00008 0.00000 0.00008 0.00024 D61 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D63 3.14124 0.00000 -0.00001 0.00000 -0.00001 3.14123 D64 0.00065 0.00000 -0.00001 0.00000 -0.00001 0.00064 D65 -3.13972 0.00000 -0.00007 0.00000 -0.00007 -3.13979 D66 -0.00066 0.00000 -0.00001 0.00000 -0.00001 -0.00066 D67 0.00086 0.00000 -0.00007 0.00000 -0.00007 0.00079 D68 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D69 3.13936 0.00000 0.00004 0.00000 0.00004 3.13940 D70 -0.00076 0.00000 0.00005 0.00000 0.00005 -0.00071 D71 0.00031 0.00000 -0.00002 0.00000 -0.00002 0.00029 D72 -3.13981 0.00000 -0.00001 0.00000 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.028691 0.001800 NO RMS Displacement 0.008483 0.001200 NO Predicted change in Energy=-1.496997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 19:32:52 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236631 0.490740 -0.921679 2 7 0 -0.607658 1.605613 -0.703666 3 8 0 -1.652230 1.521256 -0.012704 4 8 0 -0.246767 2.671388 -1.213099 5 6 0 0.131037 -0.795395 -0.450133 6 16 0 1.490576 -1.911071 -0.808214 7 16 0 -1.104639 -1.657341 0.427021 8 80 0 3.445431 -0.571556 -0.248255 9 80 0 -3.248585 -0.455142 0.242767 10 6 0 -7.701565 1.614857 0.022784 11 6 0 -7.599847 0.233265 0.197097 12 6 0 -6.343683 -0.375867 0.263428 13 6 0 -5.178704 0.397014 0.156269 14 6 0 -5.285573 1.784868 -0.019362 15 6 0 -6.544601 2.388656 -0.085515 16 6 0 6.954337 2.065738 -0.306039 17 6 0 7.450190 1.997416 0.997145 18 6 0 6.807473 1.198577 1.944548 19 6 0 5.669960 0.467650 1.591431 20 6 0 5.167335 0.531628 0.283252 21 6 0 5.817366 1.336323 -0.664177 22 1 0 1.059313 0.775015 -1.560914 23 1 0 -8.679414 2.086556 -0.029013 24 1 0 -8.497797 -0.373830 0.281538 25 1 0 -6.284392 -1.452408 0.398074 26 1 0 -4.393076 2.398833 -0.106045 27 1 0 -6.618174 3.464697 -0.221720 28 1 0 7.450186 2.687190 -1.047181 29 1 0 8.334303 2.565480 1.273712 30 1 0 7.188832 1.142512 2.960827 31 1 0 5.183544 -0.147146 2.344020 32 1 0 5.446931 1.404188 -1.683560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415378 0.000000 3 O 2.335807 1.255259 0.000000 4 O 2.252515 1.235168 2.176942 0.000000 5 C 1.373918 2.524834 2.956054 3.569795 0.000000 6 S 2.711817 4.096411 4.721328 4.917441 1.794799 7 S 2.869190 3.488884 3.255257 4.707848 1.743343 8 Hg 3.446502 4.623310 5.515569 5.007988 3.328073 9 Hg 3.794385 3.480939 2.553383 4.572269 3.466659 10 C 8.072831 7.131012 6.050164 7.630051 8.208691 11 C 7.920123 7.182299 6.089096 7.874064 7.825830 12 C 6.742108 6.145203 5.068043 6.974115 6.527417 13 C 5.522374 4.805691 3.705199 5.601067 5.475666 14 C 5.743141 4.731098 3.642899 5.253616 6.015229 15 C 7.091287 6.020179 4.969203 6.404224 7.405084 16 C 6.927280 7.586408 8.628760 7.283232 7.400289 17 C 7.614946 8.244707 9.170637 8.036329 7.966456 18 C 7.203628 7.884344 8.689161 7.867796 7.367850 19 C 5.986428 6.780186 7.569530 6.908655 6.036798 20 C 5.075960 5.956341 6.897349 6.010836 5.259576 21 C 5.650303 6.430786 7.500232 6.233573 6.076543 22 H 1.079926 2.050258 3.210342 2.328745 2.135818 23 H 9.101612 8.114167 7.049905 8.535433 9.279387 24 H 8.859201 8.194090 7.109130 8.921143 8.670054 25 H 6.931183 6.541454 5.519814 7.486954 6.504525 26 H 5.073486 3.913532 2.879425 4.300201 5.548791 27 H 7.504846 6.309895 5.336783 6.496691 7.984511 28 H 7.541586 8.137362 9.234907 7.698757 8.127411 29 H 8.642718 9.208151 10.123048 8.934776 9.031096 30 H 7.989478 8.627180 9.335401 8.662982 8.074813 31 H 5.961848 6.774848 7.420614 7.077111 5.809935 32 H 5.344350 6.136677 7.294076 5.851951 5.883726 6 7 8 9 10 6 S 0.000000 7 S 2.885364 0.000000 8 Hg 2.435018 4.726316 0.000000 9 Hg 5.067932 2.464901 6.713010 0.000000 10 C 9.880192 7.374966 11.362631 4.915518 0.000000 11 C 9.393861 6.768678 11.083513 4.405619 1.396254 12 C 8.054867 5.395973 9.804431 3.096182 2.421722 13 C 7.122976 4.570743 8.687778 2.111637 2.804601 14 C 7.758766 5.433992 9.046301 3.039025 2.422334 15 C 9.141883 6.798969 10.420657 4.365624 1.396088 16 C 6.776420 8.907625 4.389884 10.524050 14.666523 17 C 7.352047 9.320268 4.918205 11.002178 15.187871 18 C 6.746629 8.547553 4.386922 10.332238 14.641675 19 C 5.374370 7.194902 3.068048 9.067021 13.512010 20 C 4.547156 6.644540 2.112929 8.473669 12.917036 21 C 5.411786 7.620163 3.072307 9.285653 13.539239 22 H 2.822694 3.814568 3.038073 4.829548 8.942394 23 H 10.955222 8.461794 12.414729 6.002333 1.086909 24 H 10.164560 7.505156 11.956609 5.249986 2.157733 25 H 7.881347 5.183886 9.790970 3.199185 3.399608 26 H 7.327051 5.248860 8.383653 3.094625 3.402546 27 H 9.746522 7.553491 10.842887 5.189896 2.157644 28 H 7.531139 9.707381 5.224535 11.225057 15.227287 29 H 8.438632 10.375101 6.004868 12.014586 16.112652 30 H 7.483325 9.112684 5.220085 10.903211 15.184832 31 H 5.165851 6.745132 3.149770 8.695454 13.210557 32 H 5.235448 7.533298 3.157477 9.098342 13.260427 11 12 13 14 15 11 C 0.000000 12 C 1.397638 0.000000 13 C 2.427017 1.402142 0.000000 14 C 2.794672 2.422467 1.402999 0.000000 15 C 2.416428 2.793693 2.427091 1.397887 0.000000 16 C 14.677717 13.532297 12.255981 12.246488 13.504600 17 C 15.174187 14.015768 12.757639 12.778033 14.042058 18 C 14.544975 13.351327 12.145324 12.265498 13.557851 19 C 13.344920 12.116217 10.943408 11.151386 12.477896 20 C 12.770959 11.546752 10.347694 10.532116 11.863979 21 C 13.490002 12.315972 11.066571 11.130688 12.420164 22 H 8.852410 7.710843 6.481085 6.607099 7.912025 23 H 2.156682 3.406566 3.891510 3.407238 2.156823 24 H 1.087202 2.154192 3.409732 3.881869 3.403092 25 H 2.147629 1.086547 2.168265 3.413480 3.880121 26 H 3.881361 3.411795 2.166404 1.086747 2.151647 27 H 3.403123 3.880806 3.409638 2.153742 1.087120 28 H 15.299460 14.190519 12.891162 12.808986 14.030965 29 H 16.139872 15.003848 13.731434 13.703372 14.941906 30 H 15.072159 13.882017 12.703435 12.841531 14.122332 31 H 12.968002 11.715721 10.604647 10.905074 12.242643 32 H 13.233531 12.082133 10.830674 10.867433 12.137535 16 17 18 19 20 16 C 0.000000 17 C 1.396004 0.000000 18 C 2.416335 1.395994 0.000000 19 C 2.793547 2.421277 1.397456 0.000000 20 C 2.427784 2.805282 2.427916 1.402875 0.000000 21 C 1.397502 2.421394 2.793695 2.421589 1.402746 22 H 6.163764 6.991512 6.746036 5.593730 4.509549 23 H 15.636219 16.162459 15.637363 14.531043 13.937280 24 H 15.654558 16.139183 15.475444 14.253043 13.695098 25 H 13.716306 14.173881 13.446792 12.166233 11.622892 26 H 11.354062 11.901307 11.449797 10.386317 9.748819 27 H 13.644679 14.197092 13.786806 12.777638 12.155498 28 H 1.086904 2.157558 3.402865 3.880443 3.409972 29 H 2.156307 1.086665 2.156305 3.405960 3.891947 30 H 3.402902 2.157594 1.086923 2.153522 3.410137 31 H 3.880125 3.398662 2.146554 1.086721 2.169738 32 H 2.146506 3.398698 3.880272 3.413563 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.874246 0.000000 23 H 14.530070 9.945334 0.000000 24 H 14.447938 9.800655 2.486548 0.000000 25 H 12.464266 7.920167 4.294508 2.464970 0.000000 26 H 10.280737 5.872135 4.298389 4.968563 4.320101 27 H 12.624120 8.244492 2.486990 4.303550 4.967241 28 H 2.153517 6.690560 16.172861 16.293358 14.417477 29 H 3.406055 8.010390 17.070238 17.115594 15.186059 30 H 3.880610 7.625758 16.175030 15.985876 13.958118 31 H 3.413453 5.753969 14.240868 13.837786 11.704869 32 H 1.086724 4.434196 14.239269 14.194309 12.252235 26 27 28 29 30 26 H 0.000000 27 H 2.469921 0.000000 28 H 11.884095 14.113988 0.000000 29 H 12.803034 15.053952 2.486568 0.000000 30 H 12.046769 14.358084 4.303308 2.486624 0.000000 31 H 10.207667 12.605910 4.967028 4.293155 2.462691 32 H 10.015168 12.326777 2.462540 4.293131 4.967194 31 32 31 H 0.000000 32 H 4.324050 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236465 0.488824 -0.920466 2 7 0 -0.607861 1.604086 -0.704598 3 8 0 -1.652662 1.520918 -0.013838 4 8 0 -0.246771 2.668995 -1.215697 5 6 0 0.130677 -0.796516 -0.446801 6 16 0 1.490300 -1.912831 -0.802567 7 16 0 -1.105312 -1.656955 0.431390 8 80 0 3.445012 -0.572439 -0.244212 9 80 0 -3.249161 -0.455001 0.244420 10 6 0 -7.702006 1.614760 0.019510 11 6 0 -7.600387 0.233460 0.196170 12 6 0 -6.344263 -0.375599 0.263933 13 6 0 -5.179226 0.397066 0.155862 14 6 0 -5.285994 1.784628 -0.022129 15 6 0 -6.544982 2.388342 -0.089707 16 6 0 6.954017 2.064650 -0.305262 17 6 0 7.449441 1.998495 0.998197 18 6 0 6.806389 1.201264 1.946725 19 6 0 5.668969 0.469780 1.594461 20 6 0 5.166775 0.531582 0.286011 21 6 0 5.817141 1.334670 -0.662551 22 1 0 1.059366 0.772003 -1.559906 23 1 0 -8.679823 2.086401 -0.033398 24 1 0 -8.498384 -0.373466 0.281333 25 1 0 -6.285049 -1.451914 0.400401 26 1 0 -4.393450 2.398420 -0.109548 27 1 0 -6.618478 3.464156 -0.227738 28 1 0 7.450128 2.684844 -1.047282 29 1 0 8.333480 2.566995 1.274102 30 1 0 7.187413 1.146889 2.963222 31 1 0 5.182287 -0.143739 2.347919 32 1 0 5.447042 1.400838 -1.682167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4829266 0.0444668 0.0421633 Leave Link 202 at Sat Feb 16 19:32:54 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8323477110 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 19:32:56 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15933. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 19:33:03 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 19:33:05 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.8256322495 Leave Link 401 at Sat Feb 16 19:33:28 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14014100170 DIIS: error= 9.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14014100170 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 9.67D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=2.25D-03 OVMax= 6.69D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.25D-05 CP: 1.00D+00 E= -1849.14045250346 Delta-E= -0.000311501763 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045250346 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.883D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.881D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=2.62D-04 DE=-3.12D-04 OVMax= 1.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.74D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045751414 Delta-E= -0.000005010678 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045751414 IErMin= 3 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.323D+00 0.707D+00 Coeff: -0.298D-01 0.323D+00 0.707D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=1.70D-04 DE=-5.01D-06 OVMax= 3.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.00D-06 CP: 1.00D+00 1.13D+00 6.79D-01 E= -1849.14045749257 Delta-E= 0.000000021567 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1849.14045751414 IErMin= 3 ErrMin= 3.39D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.134D+00 0.516D+00 0.363D+00 Coeff: -0.136D-01 0.134D+00 0.516D+00 0.363D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.39D-04 DE= 2.16D-08 OVMax= 2.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.13D+00 7.94D-01 5.26D-01 E= -1849.14045781379 Delta-E= -0.000000321219 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045781379 IErMin= 5 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.125D-02 0.163D+00 0.250D+00 0.587D+00 Coeff: -0.123D-02 0.125D-02 0.163D+00 0.250D+00 0.587D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=3.93D-05 DE=-3.21D-07 OVMax= 8.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.02D-07 CP: 1.00D+00 1.13D+00 8.38D-01 5.40D-01 6.60D-01 E= -1849.14045783402 Delta-E= -0.000000020231 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045783402 IErMin= 6 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 9.75D-09 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.197D-01 0.377D-01 0.125D+00 0.421D+00 0.434D+00 Coeff: 0.114D-02-0.197D-01 0.377D-01 0.125D+00 0.421D+00 0.434D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=2.26D-05 DE=-2.02D-08 OVMax= 3.90D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.13D+00 8.32D-01 5.84D-01 6.71D-01 CP: 4.22D-01 E= -1849.14045784437 Delta-E= -0.000000010351 Rises=F Damp=F DIIS: error= 9.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045784437 IErMin= 7 ErrMin= 9.91D-07 ErrMax= 9.91D-07 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 9.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-03-0.118D-01 0.110D-01 0.578D-01 0.213D+00 0.263D+00 Coeff-Com: 0.466D+00 Coeff: 0.759D-03-0.118D-01 0.110D-01 0.578D-01 0.213D+00 0.263D+00 Coeff: 0.466D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.03D-08 MaxDP=4.57D-06 DE=-1.04D-08 OVMax= 6.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 1.00D+00 1.13D+00 8.30D-01 5.84D-01 6.91D-01 CP: 4.36D-01 4.44D-01 E= -1849.14045784496 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045784496 IErMin= 8 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.500D-02 0.276D-02 0.219D-01 0.857D-01 0.114D+00 Coeff-Com: 0.265D+00 0.516D+00 Coeff: 0.333D-03-0.500D-02 0.276D-02 0.219D-01 0.857D-01 0.114D+00 Coeff: 0.265D+00 0.516D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=1.33D-06 DE=-5.86D-10 OVMax= 2.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.13D+00 8.30D-01 5.84D-01 6.91D-01 CP: 4.43D-01 4.81D-01 7.04D-01 E= -1849.14045784525 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1849.14045784525 IErMin= 9 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 5.09D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04-0.312D-03-0.106D-02-0.854D-04 0.326D-02 0.940D-02 Coeff-Com: 0.567D-01 0.305D+00 0.627D+00 Coeff: 0.291D-04-0.312D-03-0.106D-02-0.854D-04 0.326D-02 0.940D-02 Coeff: 0.567D-01 0.305D+00 0.627D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.85D-09 MaxDP=4.96D-07 DE=-2.94D-10 OVMax= 7.85D-07 SCF Done: E(RB+HF-LYP) = -1849.14045785 A.U. after 9 cycles Convg = 0.9847D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709123091D+03 PE=-8.398795516095D+03 EE= 2.850113587448D+03 Leave Link 502 at Sat Feb 16 19:43:34 2008, MaxMem= 222822400 cpu: 604.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15933. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 19:43:44 2008, MaxMem= 222822400 cpu: 8.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 19:43:46 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 19:48:50 2008, MaxMem= 222822400 cpu: 302.0 (Enter D:\g03w\l716.exe) Dipole = 1.05150268D+00-1.68509168D-01 2.30615739D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012770 -0.000010394 -0.000011910 2 7 0.000007852 0.000012794 0.000025596 3 8 -0.000002974 0.000005428 -0.000001543 4 8 -0.000009851 -0.000013142 -0.000015104 5 6 -0.000011945 -0.000000092 -0.000014868 6 16 0.000002806 -0.000011809 0.000043377 7 16 0.000005236 -0.000001744 -0.000003032 8 80 -0.000000252 0.000014488 -0.000038231 9 80 -0.000003758 0.000005787 0.000022114 10 6 -0.000000965 -0.000001500 -0.000011194 11 6 -0.000000244 0.000001277 0.000008850 12 6 -0.000000982 -0.000000779 -0.000014168 13 6 -0.000000482 -0.000003511 -0.000008810 14 6 0.000001151 0.000001252 0.000008449 15 6 0.000000139 0.000001422 0.000003382 16 6 0.000002498 -0.000005117 -0.000005143 17 6 0.000003868 -0.000004494 -0.000001418 18 6 0.000000986 0.000002393 -0.000000294 19 6 0.000003373 -0.000003740 0.000002271 20 6 -0.000003575 -0.000004665 0.000014213 21 6 -0.000008720 0.000014488 0.000006553 22 1 0.000003476 -0.000003623 0.000001904 23 1 -0.000000538 0.000000967 0.000004689 24 1 -0.000000714 -0.000001267 -0.000006314 25 1 0.000000440 0.000000820 0.000012544 26 1 0.000000513 -0.000000963 -0.000011796 27 1 0.000000108 -0.000000249 -0.000007016 28 1 0.000001602 -0.000002878 -0.000003533 29 1 -0.000003940 0.000008270 -0.000000231 30 1 0.000000183 0.000004366 0.000000332 31 1 0.000002261 0.000000078 0.000001268 32 1 -0.000000322 -0.000003860 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043377 RMS 0.000009327 Leave Link 716 at Sat Feb 16 19:48:52 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049436 RMS 0.000006265 Search for a local minimum. Step number 160 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101 102103104105106 107108109110111 112113114115116 117118119120121 122123124125126 127128129130131 132133134135136 137138139140141 142143144145146 147148149150151 152153154155156 157158159160 10 Eigenvalues --- 0.00024 0.00097 0.00162 0.00347 0.00496 Eigenvalues --- 0.00559 0.01487 0.01683 0.01730 0.01921 Eigenvalues --- 0.01987 0.02060 0.02074 0.02088 0.02099 Eigenvalues --- 0.02115 0.02123 0.02128 0.02133 0.02135 Eigenvalues --- 0.02136 0.02142 0.02205 0.02252 0.02564 Eigenvalues --- 0.02728 0.03623 0.03901 0.05523 0.07157 Eigenvalues --- 0.11873 0.13569 0.14707 0.14767 0.14891 Eigenvalues --- 0.15901 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16030 0.16043 Eigenvalues --- 0.16214 0.17557 0.20115 0.21982 0.22001 Eigenvalues --- 0.22003 0.22011 0.22291 0.23480 0.23494 Eigenvalues --- 0.23693 0.24498 0.24927 0.25136 0.25638 Eigenvalues --- 0.26240 0.29286 0.32161 0.35139 0.35149 Eigenvalues --- 0.35173 0.35179 0.35187 0.35196 0.35200 Eigenvalues --- 0.35212 0.35224 0.35249 0.36166 0.41627 Eigenvalues --- 0.41676 0.41813 0.41906 0.42675 0.45303 Eigenvalues --- 0.45362 0.45817 0.45920 0.46073 0.46212 Eigenvalues --- 0.46223 0.46286 0.50726 0.78470 0.89035 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.30459163D-06. Quartic linear search produced a step of -0.85927. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.00944964 RMS(Int)= 0.00002548 Iteration 2 RMS(Cart)= 0.00005174 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00001 0.00001 2.67469 R2 2.59633 0.00000 0.00000 0.00001 0.00001 2.59634 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37210 0.00000 0.00000 -0.00001 -0.00001 2.37208 R5 2.33413 -0.00001 0.00000 0.00001 0.00000 2.33413 R6 4.82519 0.00000 -0.00001 0.00030 0.00029 4.82548 R7 3.39168 0.00000 0.00001 -0.00005 -0.00005 3.39163 R8 3.29444 0.00000 0.00000 -0.00001 -0.00001 3.29443 R9 4.60152 0.00000 0.00000 0.00003 0.00002 4.60154 R10 4.65799 0.00001 -0.00001 0.00003 0.00002 4.65801 R11 3.99286 0.00000 0.00000 0.00000 0.00000 3.99286 R12 3.99042 0.00000 0.00000 0.00002 0.00002 3.99044 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64116 R17 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R18 2.64966 0.00000 0.00000 0.00000 0.00000 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65128 0.00000 0.00000 0.00000 0.00000 2.65129 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64163 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63806 0.00000 0.00000 0.00001 0.00001 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63805 0.00000 0.00000 0.00000 0.00000 2.63804 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65105 0.00000 0.00000 0.00001 0.00001 2.65106 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65081 0.00000 0.00000 -0.00001 -0.00001 2.65079 R34 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05360 A1 2.26354 0.00000 0.00000 -0.00006 -0.00006 2.26347 A2 1.91585 0.00000 0.00000 0.00005 0.00005 1.91590 A3 2.10380 0.00000 0.00000 0.00002 0.00002 2.10381 A4 2.12733 0.00001 0.00000 -0.00004 -0.00005 2.12728 A5 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 A6 2.12722 0.00000 0.00000 0.00004 0.00004 2.12726 A7 2.24894 -0.00001 0.00007 -0.00049 -0.00042 2.24852 A8 2.04340 -0.00001 0.00000 -0.00002 -0.00003 2.04338 A9 2.33228 0.00000 0.00000 -0.00006 -0.00006 2.33222 A10 1.90704 0.00001 0.00000 0.00008 0.00008 1.90713 A11 1.79290 -0.00001 0.00001 -0.00018 -0.00018 1.79273 A12 1.91532 0.00000 0.00003 0.00009 0.00012 1.91544 A13 1.41133 0.00000 0.00000 -0.00016 -0.00016 1.41118 A14 1.82863 -0.00001 -0.00006 -0.00048 -0.00056 1.82808 A15 3.04063 0.00000 0.00000 0.00010 0.00008 3.04071 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09181 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 -0.00001 -0.00001 2.09773 A23 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 A24 2.10630 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13396 0.00000 0.00001 0.00009 0.00010 2.13405 A26 2.06456 0.00000 -0.00001 -0.00010 -0.00011 2.06445 A27 2.08466 0.00000 0.00000 0.00001 0.00002 2.08467 A28 2.09647 0.00000 0.00000 -0.00001 -0.00001 2.09646 A29 2.10167 0.00000 0.00000 0.00001 0.00001 2.10168 A30 2.08504 0.00000 0.00000 0.00001 0.00001 2.08505 A31 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08795 0.00000 0.00000 0.00000 -0.00001 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 0.00000 0.00001 0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09553 A39 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A40 2.09737 0.00000 0.00000 -0.00001 -0.00001 2.09736 A41 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07745 0.00000 0.00000 -0.00001 -0.00001 2.07744 A45 2.10740 0.00000 0.00000 0.00001 0.00001 2.10740 A46 2.09756 -0.00001 0.00002 -0.00022 -0.00019 2.09736 A47 2.10279 0.00001 -0.00002 0.00021 0.00019 2.10298 A48 2.08283 0.00000 0.00000 0.00001 0.00001 2.08284 A49 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09825 A50 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07729 A51 2.10763 0.00000 0.00000 0.00001 0.00001 2.10765 A52 3.16387 0.00000 0.00001 -0.00014 -0.00012 3.16374 A53 3.08347 -0.00005 0.00016 -0.00164 -0.00148 3.08199 D1 -0.02636 0.00000 -0.00003 0.00102 0.00099 -0.02537 D2 3.09481 0.00001 -0.00004 0.00097 0.00093 3.09574 D3 3.11551 0.00000 -0.00002 0.00081 0.00078 3.11629 D4 -0.04650 0.00001 -0.00003 0.00075 0.00072 -0.04578 D5 -3.03834 0.00000 -0.00002 0.00037 0.00035 -3.03800 D6 0.14010 0.00000 -0.00002 0.00041 0.00040 0.14049 D7 0.10294 0.00000 -0.00003 0.00061 0.00057 0.10352 D8 -3.00180 0.00000 -0.00003 0.00065 0.00062 -3.00118 D9 -0.58096 0.00000 0.00012 -0.00184 -0.00171 -0.58267 D10 2.58221 -0.00001 0.00013 -0.00178 -0.00165 2.58056 D11 0.77319 0.00000 -0.00014 0.00123 0.00109 0.77428 D12 -2.39165 0.00000 -0.00042 -0.00111 -0.00152 -2.39317 D13 0.81132 0.00000 0.00007 0.00011 0.00019 0.81151 D14 -2.35852 0.00000 0.00007 0.00007 0.00015 -2.35838 D15 0.31187 0.00000 -0.00005 -0.00056 -0.00061 0.31126 D16 -2.79497 0.00000 -0.00004 -0.00052 -0.00056 -2.79553 D17 1.57185 0.00003 -0.00129 0.01596 0.01467 1.58651 D18 -1.58169 0.00003 -0.00133 0.01641 0.01508 -1.56661 D19 -0.48403 0.00000 0.00009 -0.00012 -0.00003 -0.48407 D20 2.88246 -0.00001 0.00278 0.02321 0.02599 2.90845 D21 -3.13961 0.00000 0.00005 -0.00246 -0.00241 3.14117 D22 0.00589 0.00000 0.00000 -0.00288 -0.00288 0.00301 D23 -0.22774 0.00000 -0.00269 -0.02627 -0.02897 -0.25671 D24 2.91776 0.00000 -0.00274 -0.02670 -0.02944 2.88831 D25 0.00010 0.00000 0.00000 0.00006 0.00006 0.00016 D26 -3.14113 0.00000 -0.00001 0.00013 0.00012 -3.14100 D27 3.14109 0.00000 -0.00001 0.00012 0.00010 3.14119 D28 -0.00014 0.00000 -0.00002 0.00018 0.00017 0.00003 D29 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00053 D30 3.14118 0.00000 0.00000 -0.00008 -0.00008 3.14110 D31 -3.14152 0.00000 0.00001 -0.00004 -0.00004 -3.14156 D32 0.00019 0.00000 0.00001 -0.00014 -0.00013 0.00007 D33 0.00079 0.00000 0.00001 -0.00001 -0.00001 0.00079 D34 -3.14018 0.00000 0.00002 -0.00013 -0.00012 -3.14029 D35 -3.14116 0.00000 0.00001 -0.00008 -0.00007 -3.14123 D36 0.00105 -0.00001 0.00002 -0.00020 -0.00018 0.00087 D37 -3.13889 0.00000 -0.00006 -0.00054 -0.00059 -3.13949 D38 -0.00125 0.00000 0.00000 -0.00011 -0.00011 -0.00136 D39 0.00207 0.00000 -0.00006 -0.00042 -0.00048 0.00159 D40 3.13971 0.00000 -0.00001 0.00001 0.00000 3.13971 D41 3.13862 0.00000 0.00005 0.00059 0.00064 3.13926 D42 -0.00187 0.00000 0.00004 0.00078 0.00082 -0.00105 D43 0.00082 0.00000 0.00000 0.00018 0.00018 0.00099 D44 -3.13968 0.00000 -0.00001 0.00037 0.00036 -3.13932 D45 0.00007 0.00000 0.00000 -0.00013 -0.00012 -0.00005 D46 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14151 D47 3.14058 0.00000 0.00001 -0.00032 -0.00031 3.14027 D48 -0.00114 0.00000 0.00001 -0.00023 -0.00022 -0.00136 D49 -0.00057 0.00000 -0.00001 0.00007 0.00006 -0.00051 D50 -3.14141 0.00000 -0.00001 0.00011 0.00010 -3.14131 D51 3.14018 0.00000 0.00000 0.00002 0.00002 3.14020 D52 -0.00066 0.00000 -0.00001 0.00007 0.00006 -0.00060 D53 0.00033 0.00000 0.00001 -0.00005 -0.00004 0.00028 D54 3.14046 0.00000 0.00001 -0.00004 -0.00004 3.14043 D55 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00019 0.00000 0.00000 -0.00005 -0.00004 0.00015 D58 -3.14061 0.00000 0.00001 -0.00005 -0.00004 -3.14065 D59 3.14104 0.00000 0.00001 -0.00009 -0.00008 3.14095 D60 0.00024 0.00000 0.00001 -0.00010 -0.00009 0.00015 D61 0.00042 0.00000 0.00000 0.00001 0.00001 0.00044 D62 -3.14017 0.00000 0.00000 0.00002 0.00002 -3.14015 D63 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D64 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D65 -3.13979 0.00000 -0.00001 0.00009 0.00008 -3.13971 D66 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D67 0.00079 0.00000 -0.00001 0.00008 0.00007 0.00086 D68 3.13992 0.00000 0.00000 -0.00001 -0.00001 3.13991 D69 3.13940 0.00000 0.00001 -0.00007 -0.00006 3.13934 D70 -0.00071 0.00000 0.00001 -0.00008 -0.00007 -0.00078 D71 0.00029 0.00000 0.00000 0.00002 0.00002 0.00030 D72 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.035697 0.001800 NO RMS Displacement 0.009463 0.001200 NO Predicted change in Energy=-4.580425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 19:48:54 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237373 0.483506 -0.925152 2 7 0 -0.607115 1.599458 -0.713482 3 8 0 -1.651480 1.518876 -0.021767 4 8 0 -0.246563 2.662323 -1.229201 5 6 0 0.131546 -0.800110 -0.446827 6 16 0 1.491556 -1.917439 -0.797769 7 16 0 -1.104854 -1.657466 0.433787 8 80 0 3.445450 -0.574449 -0.242746 9 80 0 -3.248583 -0.455972 0.242401 10 6 0 -7.699498 1.618551 0.023278 11 6 0 -7.599210 0.236945 0.198301 12 6 0 -6.343681 -0.373557 0.264117 13 6 0 -5.177918 0.397966 0.155719 14 6 0 -5.283344 1.785824 -0.020764 15 6 0 -6.541746 2.390987 -0.086318 16 6 0 6.943691 2.077112 -0.302012 17 6 0 7.447607 2.000980 0.997646 18 6 0 6.813743 1.192485 1.942817 19 6 0 5.677002 0.459733 1.590994 20 6 0 5.166283 0.531561 0.286357 21 6 0 5.807446 1.345926 -0.658840 22 1 0 1.060280 0.764357 -1.565609 23 1 0 -8.676855 2.091325 -0.028020 24 1 0 -8.497781 -0.369105 0.283638 25 1 0 -6.285491 -1.450074 0.399438 26 1 0 -4.390223 2.398697 -0.108744 27 1 0 -6.614210 3.467024 -0.223155 28 1 0 7.432645 2.706081 -1.041391 29 1 0 8.331087 2.570510 1.273221 30 1 0 7.201422 1.130273 2.956344 31 1 0 5.197526 -0.162625 2.341820 32 1 0 5.430634 1.420002 -1.675445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415385 0.000000 3 O 2.335779 1.255253 0.000000 4 O 2.252529 1.235171 2.176961 0.000000 5 C 1.373923 2.524807 2.955935 3.569807 0.000000 6 S 2.711778 4.096351 4.721136 4.917461 1.794774 7 S 2.869154 3.488770 3.255069 4.707735 1.743337 8 Hg 3.446260 4.622851 5.514485 5.008069 3.327842 9 Hg 3.794429 3.480784 2.553536 4.571816 3.466806 10 C 8.073523 7.130573 6.049007 7.629181 8.209518 11 C 7.920541 7.181725 6.088289 7.872841 7.826638 12 C 6.742343 6.144646 5.067522 6.972906 6.528090 13 C 5.522769 4.805344 3.704552 5.600319 5.476209 14 C 5.743889 4.730930 3.641661 5.253354 6.015781 15 C 7.092149 6.019941 4.967841 6.403836 7.405801 16 C 6.921169 7.577080 8.617838 7.273370 7.396262 17 C 7.614943 8.244254 9.168698 8.037194 7.966012 18 C 7.209476 7.892445 8.696328 7.878455 7.371064 19 C 5.993423 6.789676 7.578221 6.920515 6.040861 20 C 5.075846 5.955855 6.895769 6.011320 5.259228 21 C 5.642730 6.419802 7.488081 6.221675 6.071759 22 H 1.079926 2.050298 3.210357 2.328795 2.135832 23 H 9.102384 8.113722 7.048661 8.534559 9.280287 24 H 8.859517 8.193418 7.108416 8.919688 8.670908 25 H 6.931163 6.540809 5.519613 7.485514 6.505151 26 H 5.074360 3.913617 2.877909 4.300562 5.549150 27 H 7.505889 6.309787 5.335215 6.496660 7.985217 28 H 7.531619 8.122185 9.217940 7.681629 8.121141 29 H 8.642721 9.207681 10.120997 8.935694 9.030621 30 H 7.998894 8.640661 9.348478 8.679773 8.080291 31 H 5.974421 6.792177 7.437935 7.097227 5.817825 32 H 5.330096 6.116535 7.273292 5.828642 5.875264 6 7 8 9 10 6 S 0.000000 7 S 2.885422 0.000000 8 Hg 2.435031 4.726085 0.000000 9 Hg 5.068211 2.464912 6.712636 0.000000 10 C 9.881945 7.374967 11.361773 4.915517 0.000000 11 C 9.395507 6.769114 11.083203 4.405681 1.396254 12 C 8.056185 5.396529 9.804303 3.096271 2.421722 13 C 7.124053 4.570774 8.687166 2.111648 2.804591 14 C 7.759972 5.433474 9.044999 3.038940 2.422339 15 C 9.143448 6.798549 10.419326 4.365564 1.396088 16 C 6.777019 8.903232 4.389987 10.516432 14.653978 17 C 7.352011 9.319160 4.918198 11.000704 15.183229 18 C 6.745970 8.550062 4.386814 10.337274 14.645830 19 C 5.373555 7.198279 3.067891 9.073218 13.517816 20 C 4.547147 6.643849 2.112930 8.472728 12.914298 21 C 5.412556 7.615384 3.072459 9.277432 13.526905 22 H 2.822696 3.814527 3.038323 4.829535 8.943597 23 H 10.957157 8.461791 12.413812 6.002331 1.086910 24 H 10.166300 7.505851 11.956589 5.250079 2.157735 25 H 7.882525 5.184901 9.791340 3.199329 3.399613 26 H 7.327968 5.247899 8.381845 3.094475 3.402552 27 H 9.748132 7.552812 10.841155 5.189805 2.157645 28 H 7.532120 9.700803 5.224695 11.213177 15.208485 29 H 8.438594 10.373880 6.004862 12.012949 16.107397 30 H 7.482279 9.117511 5.219922 10.912574 15.194694 31 H 5.164359 6.752417 3.149500 8.708064 13.224276 32 H 5.236904 7.525441 3.157756 9.084395 13.241052 11 12 13 14 15 11 C 0.000000 12 C 1.397640 0.000000 13 C 2.427013 1.402142 0.000000 14 C 2.794683 2.422478 1.403000 0.000000 15 C 2.416431 2.793696 2.427084 1.397890 0.000000 16 C 14.667395 13.523333 12.245916 12.233737 13.490813 17 C 15.170942 14.013426 12.754700 12.773432 14.036704 18 C 14.549557 13.356210 12.150100 12.269768 13.561817 19 C 13.350918 12.122368 10.949572 11.157305 12.483626 20 C 12.769196 11.545519 10.345889 10.529112 11.860619 21 C 13.479724 12.306842 11.056236 11.117835 12.406549 22 H 8.853040 7.711121 6.481692 6.608442 7.913597 23 H 2.156679 3.406565 3.891501 3.407243 2.156824 24 H 1.087203 2.154193 3.409729 3.881880 3.403095 25 H 2.147637 1.086548 2.168264 3.413488 3.880126 26 H 3.881371 3.411805 2.166409 1.086746 2.151653 27 H 3.403125 3.880809 3.409632 2.153741 1.087120 28 H 15.283656 14.176589 12.875821 12.790032 14.010533 29 H 16.136150 15.001154 13.728145 13.698279 14.935920 30 H 15.081895 13.891703 12.713294 12.851549 14.132298 31 H 12.981170 11.728632 10.618058 10.919107 12.256724 32 H 13.216935 12.067032 10.813838 10.847171 12.116353 16 17 18 19 20 16 C 0.000000 17 C 1.396008 0.000000 18 C 2.416342 1.395993 0.000000 19 C 2.793544 2.421269 1.397457 0.000000 20 C 2.427774 2.805274 2.427922 1.402879 0.000000 21 C 1.397502 2.421398 2.793706 2.421591 1.402739 22 H 6.159101 6.992672 6.752383 5.600987 4.510347 23 H 15.622955 16.157303 15.641315 14.536729 13.934280 24 H 15.645000 16.136373 15.480123 14.259054 13.693716 25 H 13.709279 14.172706 13.451954 12.172444 11.622512 26 H 11.340122 11.896071 11.453939 10.392195 9.745210 27 H 13.629187 14.190643 13.790391 12.783146 12.151402 28 H 1.086904 2.157560 3.402868 3.880440 3.409963 29 H 2.156309 1.086666 2.156303 3.405954 3.891940 30 H 3.402912 2.157600 1.086924 2.153524 3.410144 31 H 3.880123 3.398654 2.146551 1.086722 2.169746 32 H 2.146498 3.398695 3.880280 3.413567 2.169764 21 22 23 24 25 21 C 0.000000 22 H 4.867857 0.000000 23 H 14.517180 9.946699 0.000000 24 H 14.438460 9.801071 2.486547 0.000000 25 H 12.456994 7.919941 4.294513 2.464981 0.000000 26 H 10.266615 5.873798 4.298396 4.968574 4.320107 27 H 12.608981 8.246477 2.486992 4.303553 4.967245 28 H 2.153518 6.682225 16.153044 16.278543 14.406140 29 H 3.406057 8.011602 17.064376 17.112318 15.184628 30 H 3.880623 7.635154 16.184861 15.995515 13.967562 31 H 3.413456 5.765770 14.254644 13.850639 11.717084 32 H 1.086721 4.420625 14.219210 14.178846 12.239692 26 27 28 29 30 26 H 0.000000 27 H 2.469925 0.000000 28 H 11.863580 14.091227 0.000000 29 H 12.797307 15.046753 2.486566 0.000000 30 H 12.056945 14.368066 4.303315 2.486629 0.000000 31 H 10.222063 12.620244 4.967026 4.293149 2.462687 32 H 9.993079 12.303565 2.462533 4.293126 4.967203 31 32 31 H 0.000000 32 H 4.324056 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236598 0.486680 -0.923703 2 7 0 -0.608039 1.602018 -0.709400 3 8 0 -1.652274 1.519719 -0.017691 4 8 0 -0.247749 2.666091 -1.222806 5 6 0 0.131063 -0.798017 -0.448227 6 16 0 1.491198 -1.914336 -0.801892 7 16 0 -1.105047 -1.657541 0.430679 8 80 0 3.444964 -0.572266 -0.244200 9 80 0 -3.249007 -0.455977 0.242336 10 6 0 -7.700301 1.618295 0.028594 11 6 0 -7.599755 0.236318 0.200516 12 6 0 -6.344114 -0.374122 0.264757 13 6 0 -5.178497 0.397834 0.157885 14 6 0 -5.284181 1.786065 -0.015481 15 6 0 -6.542693 2.391165 -0.079472 16 6 0 6.942758 2.080000 -0.298136 17 6 0 7.446906 2.001049 1.001264 18 6 0 6.813335 1.190341 1.944734 19 6 0 5.676655 0.458189 1.591467 20 6 0 5.165704 0.532845 0.287080 21 6 0 5.806573 1.349424 -0.656404 22 1 0 1.059351 0.769097 -1.563670 23 1 0 -8.677744 2.091021 -0.021484 24 1 0 -8.498212 -0.370070 0.284651 25 1 0 -6.285724 -1.450928 0.397665 26 1 0 -4.391176 2.399280 -0.102243 27 1 0 -6.615358 3.467493 -0.213895 28 1 0 7.431484 2.710698 -1.036192 29 1 0 8.330338 2.570108 1.277961 30 1 0 7.201195 1.125932 2.958055 31 1 0 5.197408 -0.165923 2.340983 32 1 0 5.429578 1.425707 -1.672778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4823039 0.0444806 0.0421699 Leave Link 202 at Sat Feb 16 19:48:56 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8864002570 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 19:48:58 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15935. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 19:49:05 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 19:49:07 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.7997013738 Leave Link 401 at Sat Feb 16 19:49:30 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14012407915 DIIS: error= 9.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14012407915 IErMin= 1 ErrMin= 9.99D-04 ErrMax= 9.99D-04 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=2.43D-03 OVMax= 6.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.36D-05 CP: 1.00D+00 E= -1849.14045144555 Delta-E= -0.000327366404 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045144555 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.895D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.894D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.27D-06 MaxDP=2.82D-04 DE=-3.27D-04 OVMax= 1.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045688103 Delta-E= -0.000005435474 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045688103 IErMin= 3 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-01 0.235D+00 0.788D+00 Coeff: -0.228D-01 0.235D+00 0.788D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=6.98D-05 DE=-5.44D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.13D+00 8.72D-01 E= -1849.14045700501 Delta-E= -0.000000123980 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1849.14045700501 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.488D-01 0.341D+00 0.616D+00 Coeff: -0.587D-02 0.488D-01 0.341D+00 0.616D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=6.79D-05 DE=-1.24D-07 OVMax= 1.09D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.75D-07 CP: 1.00D+00 1.13D+00 9.26D-01 7.45D-01 E= -1849.14045700331 Delta-E= 0.000000001702 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1849.14045700501 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.254D-01 0.671D-01 0.533D+00 0.424D+00 Coeff: 0.138D-02-0.254D-01 0.671D-01 0.533D+00 0.424D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.65D-07 MaxDP=4.69D-05 DE= 1.70D-09 OVMax= 7.66D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.14D+00 9.40D-01 8.22D-01 4.47D-01 E= -1849.14045704168 Delta-E= -0.000000038374 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045704168 IErMin= 6 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.209D-01 0.269D-01 0.342D+00 0.302D+00 0.349D+00 Coeff: 0.132D-02-0.209D-01 0.269D-01 0.342D+00 0.302D+00 0.349D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=8.48D-06 DE=-3.84D-08 OVMax= 1.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.69D-08 CP: 1.00D+00 1.14D+00 9.40D-01 8.38D-01 4.43D-01 CP: 3.84D-01 E= -1849.14045704491 Delta-E= -0.000000003235 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045704491 IErMin= 7 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 6.83D-11 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-03-0.808D-02 0.664D-02 0.124D+00 0.113D+00 0.176D+00 Coeff-Com: 0.588D+00 Coeff: 0.532D-03-0.808D-02 0.664D-02 0.124D+00 0.113D+00 0.176D+00 Coeff: 0.588D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=2.10D-06 DE=-3.23D-09 OVMax= 2.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.14D+00 9.39D-01 8.41D-01 4.45D-01 CP: 3.84D-01 6.67D-01 E= -1849.14045704506 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045704506 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 6.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-04-0.968D-03-0.111D-02 0.117D-01 0.127D-01 0.392D-01 Coeff-Com: 0.310D+00 0.628D+00 Coeff: 0.752D-04-0.968D-03-0.111D-02 0.117D-01 0.127D-01 0.392D-01 Coeff: 0.310D+00 0.628D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.21D-06 DE=-1.46D-10 OVMax= 1.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.14D+00 9.40D-01 8.41D-01 4.45D-01 CP: 3.94D-01 7.66D-01 8.01D-01 E= -1849.14045704507 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1849.14045704507 IErMin= 9 ErrMin= 7.69D-08 ErrMax= 7.69D-08 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.386D-03-0.162D-02-0.791D-02-0.586D-02 0.414D-02 Coeff-Com: 0.130D+00 0.401D+00 0.480D+00 Coeff: -0.175D-04 0.386D-03-0.162D-02-0.791D-02-0.586D-02 0.414D-02 Coeff: 0.130D+00 0.401D+00 0.480D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=6.30D-09 MaxDP=3.04D-07 DE=-1.46D-11 OVMax= 5.81D-07 SCF Done: E(RB+HF-LYP) = -1849.14045705 A.U. after 9 cycles Convg = 0.6299D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709087899D+03 PE=-8.398903645849D+03 EE= 2.850167700648D+03 Leave Link 502 at Sat Feb 16 19:59:29 2008, MaxMem= 222822400 cpu: 597.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15935. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 19:59:39 2008, MaxMem= 222822400 cpu: 8.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 19:59:41 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 20:04:44 2008, MaxMem= 222822400 cpu: 301.0 (Enter D:\g03w\l716.exe) Dipole = 1.05107709D+00-1.67476993D-01 2.32768904D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007059 -0.000005166 -0.000005305 2 7 0.000002189 0.000006811 0.000010920 3 8 -0.000000174 0.000002038 -0.000000705 4 8 -0.000004598 -0.000008288 -0.000009063 5 6 -0.000006423 -0.000001560 -0.000009327 6 16 0.000001177 -0.000007884 0.000026074 7 16 -0.000001823 -0.000015016 -0.000036853 8 80 0.000000202 0.000007103 -0.000016896 9 80 0.000007795 0.000035988 0.000099977 10 6 -0.000000480 -0.000000594 -0.000006583 11 6 0.000000106 0.000000566 0.000004741 12 6 0.000000459 0.000000741 -0.000002968 13 6 -0.000006728 -0.000018749 -0.000051960 14 6 0.000000889 -0.000000823 0.000000176 15 6 0.000000558 0.000000406 -0.000000280 16 6 0.000000990 -0.000002933 -0.000003623 17 6 0.000001758 -0.000000809 -0.000002151 18 6 0.000000482 0.000002711 0.000000351 19 6 0.000002307 -0.000001173 0.000001151 20 6 -0.000001139 -0.000002938 0.000007911 21 6 -0.000005407 0.000007023 0.000003130 22 1 0.000001631 -0.000003744 0.000001206 23 1 -0.000000358 0.000000513 0.000000775 24 1 -0.000000507 -0.000000351 -0.000002222 25 1 0.000000039 0.000000927 0.000008495 26 1 -0.000000001 -0.000000689 -0.000007452 27 1 0.000000046 -0.000000354 -0.000006361 28 1 0.000001032 -0.000002784 -0.000003394 29 1 -0.000001946 0.000005282 -0.000001420 30 1 0.000000114 0.000004961 0.000000277 31 1 0.000000975 0.000002371 0.000002068 32 1 -0.000000222 -0.000003583 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099977 RMS 0.000013799 Leave Link 716 at Sat Feb 16 20:04:46 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022764 RMS 0.000003442 Search for a local minimum. Step number 161 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102 103104105106107 108109110111112 113114115116117 118119120121122 123124125126127 128129130131132 133134135136137 138139140141142 143144145146147 148149150151152 153154155156157 158159160161 10 Trust test=-1.87D+00 RLast= 4.95D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.87500. Iteration 1 RMS(Cart)= 0.00905511 RMS(Int)= 0.00002464 Iteration 2 RMS(Cart)= 0.00004441 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67469 0.00001 -0.00001 0.00000 -0.00001 2.67468 R2 2.59634 0.00000 -0.00001 0.00000 -0.00001 2.59633 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37208 0.00000 0.00001 0.00000 0.00001 2.37209 R5 2.33413 0.00000 -0.00001 0.00000 -0.00001 2.33413 R6 4.82548 0.00000 -0.00027 0.00000 -0.00027 4.82522 R7 3.39163 0.00000 0.00005 0.00000 0.00005 3.39168 R8 3.29443 0.00000 0.00001 0.00000 0.00001 3.29444 R9 4.60154 0.00000 -0.00003 0.00000 -0.00003 4.60152 R10 4.65801 0.00000 -0.00002 0.00000 -0.00002 4.65799 R11 3.99286 0.00000 0.00000 0.00000 0.00000 3.99286 R12 3.99044 0.00000 -0.00002 0.00000 -0.00002 3.99042 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64116 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05452 0.00000 0.00000 0.00000 0.00000 2.05451 R18 2.64966 0.00000 0.00000 0.00000 0.00000 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65129 0.00000 0.00000 0.00000 0.00000 2.65128 R21 2.64163 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 -0.00001 0.00000 -0.00001 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63804 0.00000 0.00000 0.00000 0.00000 2.63805 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65106 0.00000 -0.00001 0.00000 -0.00001 2.65105 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65079 0.00000 0.00001 0.00000 0.00001 2.65080 R34 2.05360 0.00000 0.00001 0.00000 0.00001 2.05361 A1 2.26347 0.00000 0.00006 0.00000 0.00006 2.26353 A2 1.91590 0.00000 -0.00004 0.00000 -0.00004 1.91586 A3 2.10381 0.00000 -0.00002 0.00000 -0.00002 2.10380 A4 2.12728 0.00000 0.00004 0.00000 0.00004 2.12732 A5 2.02846 0.00000 -0.00001 0.00000 -0.00001 2.02845 A6 2.12726 0.00000 -0.00003 0.00000 -0.00003 2.12723 A7 2.24852 0.00000 0.00043 0.00000 0.00043 2.24896 A8 2.04338 -0.00001 0.00002 0.00000 0.00002 2.04339 A9 2.33222 0.00000 0.00005 0.00000 0.00005 2.33227 A10 1.90713 0.00001 -0.00007 0.00000 -0.00007 1.90705 A11 1.79273 0.00000 0.00016 0.00000 0.00016 1.79289 A12 1.91544 0.00000 -0.00008 0.00000 -0.00008 1.91537 A13 1.41118 0.00000 0.00014 0.00000 0.00014 1.41132 A14 1.82808 0.00000 0.00042 0.00000 0.00042 1.82850 A15 3.04071 0.00000 -0.00008 0.00000 -0.00008 3.04063 A16 2.09181 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09773 0.00000 0.00001 0.00000 0.00001 2.09774 A23 2.07916 0.00000 -0.00001 0.00000 -0.00001 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13405 0.00000 -0.00008 0.00000 -0.00008 2.13398 A26 2.06445 0.00000 0.00009 0.00000 0.00009 2.06454 A27 2.08467 0.00000 -0.00001 0.00000 -0.00001 2.08466 A28 2.09646 0.00000 0.00001 0.00000 0.00001 2.09647 A29 2.10168 0.00000 -0.00001 0.00000 -0.00001 2.10167 A30 2.08505 0.00000 -0.00001 0.00000 -0.00001 2.08505 A31 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 -0.00001 0.00000 -0.00001 2.09210 A38 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A40 2.09736 0.00000 0.00001 0.00000 0.00001 2.09737 A41 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07744 0.00000 0.00001 0.00000 0.00001 2.07745 A45 2.10740 0.00000 -0.00001 0.00000 -0.00001 2.10740 A46 2.09736 0.00000 0.00019 0.00000 0.00019 2.09756 A47 2.10298 0.00000 -0.00019 0.00000 -0.00019 2.10279 A48 2.08284 0.00000 -0.00001 0.00000 -0.00001 2.08283 A49 2.09825 0.00000 0.00001 0.00000 0.00001 2.09825 A50 2.07729 0.00000 0.00001 0.00000 0.00001 2.07730 A51 2.10765 0.00000 -0.00001 0.00000 -0.00001 2.10763 A52 3.16374 0.00000 0.00012 0.00000 0.00012 3.16386 A53 3.08199 -0.00002 0.00146 0.00000 0.00146 3.08344 D1 -0.02537 0.00000 -0.00090 0.00000 -0.00090 -0.02627 D2 3.09574 0.00001 -0.00085 0.00000 -0.00085 3.09489 D3 3.11629 0.00000 -0.00071 0.00000 -0.00071 3.11558 D4 -0.04578 0.00001 -0.00066 0.00000 -0.00066 -0.04644 D5 -3.03800 0.00000 -0.00033 0.00000 -0.00033 -3.03832 D6 0.14049 0.00000 -0.00036 0.00000 -0.00036 0.14013 D7 0.10352 0.00000 -0.00053 0.00000 -0.00053 0.10298 D8 -3.00118 0.00000 -0.00057 0.00000 -0.00057 -3.00175 D9 -0.58267 0.00000 0.00162 0.00000 0.00162 -0.58104 D10 2.58056 -0.00001 0.00157 0.00000 0.00157 2.58213 D11 0.77428 0.00000 -0.00110 0.00000 -0.00110 0.77318 D12 -2.39317 0.00000 0.00091 0.00000 0.00091 -2.39226 D13 0.81151 0.00000 -0.00009 0.00000 -0.00009 0.81142 D14 -2.35838 0.00000 -0.00006 0.00000 -0.00006 -2.35843 D15 0.31126 0.00000 0.00048 0.00000 0.00048 0.31174 D16 -2.79553 0.00000 0.00045 0.00000 0.00045 -2.79509 D17 1.58651 0.00002 -0.01415 0.00000 -0.01415 1.57237 D18 -1.56661 0.00002 -0.01455 0.00000 -0.01455 -1.58116 D19 -0.48407 0.00000 0.00012 0.00000 0.00012 -0.48395 D20 2.90845 -0.00001 -0.01991 0.00000 -0.01991 2.88854 D21 3.14117 0.00000 0.00216 0.00000 0.00216 -3.13985 D22 0.00301 0.00000 0.00252 0.00000 0.00252 0.00553 D23 -0.25671 0.00001 0.02260 0.00000 0.02260 -0.23410 D24 2.88831 0.00001 0.02297 0.00000 0.02297 2.91128 D25 0.00016 0.00000 -0.00006 0.00000 -0.00006 0.00011 D26 -3.14100 0.00000 -0.00012 0.00000 -0.00012 -3.14112 D27 3.14119 0.00000 -0.00010 0.00000 -0.00010 3.14109 D28 0.00003 0.00000 -0.00016 0.00000 -0.00016 -0.00014 D29 -0.00053 0.00000 -0.00001 0.00000 -0.00001 -0.00054 D30 3.14110 0.00000 0.00007 0.00000 0.00007 3.14117 D31 -3.14156 0.00000 0.00004 0.00000 0.00004 -3.14152 D32 0.00007 0.00000 0.00012 0.00000 0.00012 0.00019 D33 0.00079 0.00000 0.00001 0.00000 0.00001 0.00080 D34 -3.14029 0.00000 0.00012 0.00000 0.00012 -3.14018 D35 -3.14123 0.00000 0.00007 0.00000 0.00007 -3.14116 D36 0.00087 0.00000 0.00018 0.00000 0.00018 0.00105 D37 -3.13949 0.00000 0.00046 0.00000 0.00046 -3.13903 D38 -0.00136 0.00000 0.00009 0.00000 0.00009 -0.00127 D39 0.00159 0.00000 0.00035 0.00000 0.00035 0.00194 D40 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D41 3.13926 0.00000 -0.00051 0.00000 -0.00051 3.13875 D42 -0.00105 0.00000 -0.00068 0.00000 -0.00068 -0.00173 D43 0.00099 0.00000 -0.00016 0.00000 -0.00016 0.00084 D44 -3.13932 0.00000 -0.00032 0.00000 -0.00032 -3.13964 D45 -0.00005 0.00000 0.00011 0.00000 0.00011 0.00006 D46 3.14151 0.00000 0.00003 0.00000 0.00003 3.14154 D47 3.14027 0.00000 0.00028 0.00000 0.00028 3.14055 D48 -0.00136 0.00000 0.00020 0.00000 0.00020 -0.00115 D49 -0.00051 0.00000 -0.00006 0.00000 -0.00006 -0.00057 D50 -3.14131 0.00000 -0.00010 0.00000 -0.00010 -3.14141 D51 3.14020 0.00000 -0.00002 0.00000 -0.00002 3.14018 D52 -0.00060 0.00000 -0.00006 0.00000 -0.00006 -0.00066 D53 0.00028 0.00000 0.00005 0.00000 0.00005 0.00033 D54 3.14043 0.00000 0.00004 0.00000 0.00004 3.14046 D55 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00015 0.00000 0.00004 0.00000 0.00004 0.00019 D58 -3.14065 0.00000 0.00004 0.00000 0.00004 -3.14061 D59 3.14095 0.00000 0.00008 0.00000 0.00008 3.14104 D60 0.00015 0.00000 0.00009 0.00000 0.00009 0.00023 D61 0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00042 D62 -3.14015 0.00000 -0.00002 0.00000 -0.00002 -3.14017 D63 3.14125 0.00000 -0.00002 0.00000 -0.00002 3.14123 D64 0.00066 0.00000 -0.00002 0.00000 -0.00002 0.00064 D65 -3.13971 0.00000 -0.00008 0.00000 -0.00008 -3.13978 D66 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D67 0.00086 0.00000 -0.00007 0.00000 -0.00007 0.00079 D68 3.13991 0.00000 0.00001 0.00000 0.00001 3.13991 D69 3.13934 0.00000 0.00006 0.00000 0.00006 3.13940 D70 -0.00078 0.00000 0.00007 0.00000 0.00007 -0.00071 D71 0.00030 0.00000 -0.00002 0.00000 -0.00002 0.00029 D72 -3.13981 0.00000 -0.00001 0.00000 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.034582 0.001800 NO RMS Displacement 0.009051 0.001200 NO Predicted change in Energy=-1.329980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 20:04:48 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236779 0.490006 -0.922702 2 7 0 -0.607617 1.604921 -0.705315 3 8 0 -1.652242 1.520813 -0.014406 4 8 0 -0.246757 2.670478 -1.215224 5 6 0 0.131182 -0.795927 -0.450607 6 16 0 1.490868 -1.911662 -0.807948 7 16 0 -1.104609 -1.657566 0.426686 8 80 0 3.445495 -0.571816 -0.247988 9 80 0 -3.248582 -0.455519 0.241779 10 6 0 -7.701263 1.615327 0.023733 11 6 0 -7.599750 0.233667 0.197616 12 6 0 -6.343679 -0.375726 0.263326 13 6 0 -5.178591 0.396963 0.155983 14 6 0 -5.285252 1.784887 -0.019229 15 6 0 -6.544188 2.388935 -0.084760 16 6 0 6.953880 2.066174 -0.305619 17 6 0 7.449763 1.997851 0.997554 18 6 0 6.807216 1.198813 1.944904 19 6 0 5.669842 0.467688 1.591746 20 6 0 5.167189 0.531666 0.283578 21 6 0 5.817049 1.336561 -0.663798 22 1 0 1.059542 0.774043 -1.561940 23 1 0 -8.679040 2.087229 -0.027582 24 1 0 -8.497787 -0.373280 0.282199 25 1 0 -6.284545 -1.452317 0.397642 26 1 0 -4.392668 2.398701 -0.106082 27 1 0 -6.617603 3.465028 -0.220640 28 1 0 7.449596 2.687781 -1.046720 29 1 0 8.333767 2.566070 1.274153 30 1 0 7.188599 1.142746 2.961174 31 1 0 5.183557 -0.147260 2.344295 32 1 0 5.446588 1.404429 -1.683171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415378 0.000000 3 O 2.335801 1.255257 0.000000 4 O 2.252518 1.235168 2.176944 0.000000 5 C 1.373917 2.524830 2.956037 3.569796 0.000000 6 S 2.711811 4.096404 4.721307 4.917441 1.794799 7 S 2.869188 3.488875 3.255236 4.707840 1.743343 8 Hg 3.446529 4.623315 5.515485 5.008068 3.328055 9 Hg 3.794441 3.480963 2.553395 4.572273 3.466711 10 C 8.073079 7.131019 6.049880 7.630074 8.208918 11 C 7.920354 7.182308 6.088887 7.874051 7.826082 12 C 6.742298 6.145213 5.067897 6.974090 6.527640 13 C 5.522540 4.805705 3.705025 5.601078 5.475822 14 C 5.743327 4.731107 3.642598 5.253676 6.015350 15 C 7.091516 6.020187 4.968876 6.404285 7.405252 16 C 6.927087 7.586088 8.628299 7.282975 7.400125 17 C 7.614993 8.244727 9.170503 8.036494 7.966429 18 C 7.203903 7.884690 8.689362 7.868338 7.367964 19 C 5.986746 6.780581 7.569790 6.909234 6.036944 20 C 5.076002 5.956355 6.897235 6.010968 5.259553 21 C 5.650053 6.430402 7.499731 6.233229 6.076350 22 H 1.079926 2.050263 3.210342 2.328753 2.135818 23 H 9.101878 8.114174 7.049602 8.535460 9.279631 24 H 8.859441 8.194098 7.108941 8.921112 8.670337 25 H 6.931349 6.541463 5.519739 7.486900 6.504762 26 H 5.073634 3.913538 2.879067 4.300307 5.548834 27 H 7.505079 6.309901 5.336415 6.496784 7.984656 28 H 7.541241 8.136819 9.234226 7.698216 8.127161 29 H 8.642767 9.208172 10.122910 8.934947 9.031069 30 H 7.989891 8.627730 9.335817 8.663763 8.075013 31 H 5.962381 6.775540 7.421191 7.078003 5.810227 32 H 5.343836 6.135942 7.293264 5.851156 5.883394 6 7 8 9 10 6 S 0.000000 7 S 2.885375 0.000000 8 Hg 2.435017 4.726255 0.000000 9 Hg 5.068005 2.464900 6.712977 0.000000 10 C 9.880619 7.374961 11.362554 4.915517 0.000000 11 C 9.394303 6.768758 11.083537 4.405631 1.396254 12 C 8.055238 5.396077 9.804479 3.096200 2.421721 13 C 7.123244 4.570744 8.687726 2.111639 2.804599 14 C 7.759018 5.433884 9.046122 3.039007 2.422335 15 C 9.142225 6.798880 10.420483 4.365612 1.396088 16 C 6.776431 8.907399 4.389884 10.523726 14.665774 17 C 7.352045 9.320153 4.918204 11.002037 15.187108 18 C 6.746615 8.547565 4.386920 10.332305 14.641050 19 C 5.374353 7.194947 3.068047 9.067140 13.511558 20 C 4.547155 6.644447 2.112928 8.473576 12.916614 21 C 5.411799 7.619928 3.072307 9.285327 13.538654 22 H 2.822687 3.814565 3.038187 4.829613 8.942808 23 H 10.955689 8.461788 12.414646 6.002332 1.086909 24 H 10.165051 7.505288 11.956692 5.250004 2.157733 25 H 7.881719 5.184082 9.791108 3.199214 3.399608 26 H 7.327199 5.248665 8.383371 3.094594 3.402547 27 H 9.746848 7.553351 10.842638 5.189877 2.157644 28 H 7.531157 9.707079 5.224536 11.224597 15.226442 29 H 8.438631 10.374981 6.004868 12.014433 16.111785 30 H 7.483303 9.112776 5.220083 10.903409 15.184199 31 H 5.165821 6.745315 3.149767 8.695779 13.210234 32 H 5.235475 7.532961 3.157479 9.097847 13.259863 11 12 13 14 15 11 C 0.000000 12 C 1.397638 0.000000 13 C 2.427016 1.402142 0.000000 14 C 2.794674 2.422468 1.402999 0.000000 15 C 2.416428 2.793693 2.427090 1.397888 0.000000 16 C 14.677175 13.531875 12.255455 12.245713 13.503733 17 C 15.173664 14.015420 12.757210 12.777316 14.041191 18 C 14.544593 13.351139 12.145072 12.264954 13.557136 19 C 13.344678 12.116135 10.943259 11.150980 12.477356 20 C 12.770706 11.546595 10.347444 10.531656 11.863452 21 C 13.489584 12.315632 11.066118 11.130029 12.419459 22 H 8.852761 7.711112 6.481338 6.607433 7.912436 23 H 2.156681 3.406566 3.891508 3.407239 2.156823 24 H 1.087202 2.154192 3.409731 3.881871 3.403092 25 H 2.147630 1.086547 2.168265 3.413481 3.880121 26 H 3.881363 3.411796 2.166404 1.086747 2.151648 27 H 3.403123 3.880806 3.409637 2.153741 1.087120 28 H 15.298819 14.189987 12.890517 12.808095 14.029992 29 H 16.139268 15.003444 13.730955 13.702582 14.940936 30 H 15.071793 13.881883 12.703255 12.841032 14.121620 31 H 12.967893 11.715792 10.604668 10.904833 12.242246 32 H 13.233101 12.081730 10.830138 10.866731 12.136840 16 17 18 19 20 16 C 0.000000 17 C 1.396004 0.000000 18 C 2.416335 1.395994 0.000000 19 C 2.793547 2.421277 1.397456 0.000000 20 C 2.427783 2.805282 2.427916 1.402875 0.000000 21 C 1.397502 2.421395 2.793695 2.421588 1.402745 22 H 6.163697 6.991684 6.746417 5.594145 4.509706 23 H 15.635406 16.161596 15.636627 14.530504 13.936810 24 H 15.654088 16.138722 15.475115 14.252854 13.694908 25 H 13.716058 14.173736 13.446811 12.166334 11.622884 26 H 11.353173 11.900499 11.449178 10.385834 9.748258 27 H 13.643649 14.196035 13.785902 12.776937 12.154842 28 H 1.086904 2.157559 3.402865 3.880443 3.409971 29 H 2.156307 1.086665 2.156306 3.405960 3.891947 30 H 3.402902 2.157595 1.086923 2.153522 3.410137 31 H 3.880125 3.398662 2.146554 1.086721 2.169738 32 H 2.146505 3.398698 3.880272 3.413563 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.874111 0.000000 23 H 14.529448 9.945787 0.000000 24 H 14.447594 9.801006 2.486548 0.000000 25 H 12.464071 7.920370 4.294509 2.464972 0.000000 26 H 10.279956 5.872446 4.298390 4.968565 4.320101 27 H 12.623285 8.244940 2.486990 4.303550 4.967241 28 H 2.153517 6.690339 16.171957 16.292794 14.417116 29 H 3.406055 8.010563 17.069252 17.115050 15.185873 30 H 3.880610 7.626260 16.174260 15.985554 13.958212 31 H 3.413452 5.754560 14.240447 13.837719 11.705127 32 H 1.086724 4.433763 14.238699 14.193960 12.251949 26 27 28 29 30 26 H 0.000000 27 H 2.469922 0.000000 28 H 11.883080 14.112853 0.000000 29 H 12.802156 15.052774 2.486568 0.000000 30 H 12.046212 14.357164 4.303309 2.486624 0.000000 31 H 10.207367 12.605352 4.967028 4.293155 2.462692 32 H 10.014327 12.325980 2.462540 4.293131 4.967194 31 32 31 H 0.000000 32 H 4.324049 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236523 0.488265 -0.921267 2 7 0 -0.607893 1.603580 -0.706025 3 8 0 -1.652701 1.520699 -0.015245 4 8 0 -0.246865 2.668245 -1.217678 5 6 0 0.130760 -0.796848 -0.446981 6 16 0 1.490503 -1.913243 -0.802041 7 16 0 -1.105288 -1.656932 0.431475 8 80 0 3.445027 -0.572496 -0.243882 9 80 0 -3.249174 -0.455137 0.243933 10 6 0 -7.701729 1.615475 0.021151 11 6 0 -7.600307 0.234113 0.197444 12 6 0 -6.344273 -0.375207 0.264534 13 6 0 -5.179132 0.397259 0.156162 14 6 0 -5.285701 1.784881 -0.021473 15 6 0 -6.544601 2.388856 -0.088375 16 6 0 6.953514 2.065278 -0.305149 17 6 0 7.449055 1.999188 0.998269 18 6 0 6.806234 1.201806 1.946829 19 6 0 5.668928 0.470110 1.594636 20 6 0 5.166619 0.531846 0.286228 21 6 0 5.816753 1.335084 -0.662366 22 1 0 1.059462 0.771172 -1.560778 23 1 0 -8.679477 2.087319 -0.031234 24 1 0 -8.498386 -0.372657 0.282840 25 1 0 -6.285210 -1.451566 0.400723 26 1 0 -4.393075 2.398516 -0.109151 27 1 0 -6.617945 3.464716 -0.226130 28 1 0 7.449444 2.685589 -1.047192 29 1 0 8.333004 2.567854 1.274118 30 1 0 7.187350 1.147481 2.963293 31 1 0 5.182426 -0.143522 2.348117 32 1 0 5.446560 1.401206 -1.681951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4828257 0.0444682 0.0421642 Leave Link 202 at Sat Feb 16 20:04:50 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8346023201 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 20:04:52 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 20:04:59 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 20:05:01 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.8254900751 Leave Link 401 at Sat Feb 16 20:05:24 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14013726846 DIIS: error= 9.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14013726846 IErMin= 1 ErrMin= 9.90D-04 ErrMax= 9.90D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=2.38D-03 OVMax= 6.80D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.24D-05 CP: 1.00D+00 E= -1849.14045245785 Delta-E= -0.000315189393 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045245785 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.898D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.897D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=2.75D-04 DE=-3.15D-04 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.00D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045769503 Delta-E= -0.000005237182 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045769503 IErMin= 3 ErrMin= 3.42D-05 ErrMax= 3.42D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.236D+00 0.787D+00 Coeff: -0.230D-01 0.236D+00 0.787D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=7.05D-05 DE=-5.24D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.13D+00 8.76D-01 E= -1849.14045779400 Delta-E= -0.000000098970 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1849.14045779400 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-02 0.746D-01 0.415D+00 0.519D+00 Coeff: -0.828D-02 0.746D-01 0.415D+00 0.519D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=8.69D-05 DE=-9.90D-08 OVMax= 1.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.59D-07 CP: 1.00D+00 1.14D+00 9.26D-01 6.80D-01 E= -1849.14045780975 Delta-E= -0.000000015748 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045780975 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 6.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.255D-01 0.689D-01 0.478D+00 0.478D+00 Coeff: 0.138D-02-0.255D-01 0.689D-01 0.478D+00 0.478D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=4.81D-05 DE=-1.57D-08 OVMax= 7.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.14D+00 9.44D-01 7.82D-01 4.95D-01 E= -1849.14045785028 Delta-E= -0.000000040532 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045785028 IErMin= 6 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.215D-01 0.265D-01 0.308D+00 0.334D+00 0.352D+00 Coeff: 0.137D-02-0.215D-01 0.265D-01 0.308D+00 0.334D+00 0.352D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=7.94D-06 DE=-4.05D-08 OVMax= 2.03D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.79D-08 CP: 1.00D+00 1.14D+00 9.44D-01 7.96D-01 4.88D-01 CP: 3.63D-01 E= -1849.14045785369 Delta-E= -0.000000003402 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045785369 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 3.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.696D-02 0.533D-02 0.941D-01 0.105D+00 0.144D+00 Coeff-Com: 0.658D+00 Coeff: 0.463D-03-0.696D-02 0.533D-02 0.941D-01 0.105D+00 0.144D+00 Coeff: 0.658D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=1.69D-06 DE=-3.40D-09 OVMax= 2.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.14D+00 9.44D-01 7.97D-01 4.92D-01 CP: 3.76D-01 7.51D-01 E= -1849.14045785366 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1849.14045785369 IErMin= 8 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-04-0.607D-03-0.157D-02 0.546D-02 0.780D-02 0.297D-01 Coeff-Com: 0.410D+00 0.550D+00 Coeff: 0.525D-04-0.607D-03-0.157D-02 0.546D-02 0.780D-02 0.297D-01 Coeff: 0.410D+00 0.550D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=8.02D-07 DE= 2.14D-11 OVMax= 1.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.44D-09 CP: 1.00D+00 1.14D+00 9.44D-01 7.97D-01 4.91D-01 CP: 3.82D-01 8.57D-01 7.11D-01 E= -1849.14045785387 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 8.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1849.14045785387 IErMin= 9 ErrMin= 8.62D-08 ErrMax= 8.62D-08 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.407D-03-0.166D-02-0.724D-02-0.687D-02 0.283D-02 Coeff-Com: 0.189D+00 0.347D+00 0.476D+00 Coeff: -0.189D-04 0.407D-03-0.166D-02-0.724D-02-0.687D-02 0.283D-02 Coeff: 0.189D+00 0.347D+00 0.476D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=1.95D-07 DE=-2.04D-10 OVMax= 3.84D-07 SCF Done: E(RB+HF-LYP) = -1849.14045785 A.U. after 9 cycles Convg = 0.5368D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709120758D+03 PE=-8.398800079101D+03 EE= 2.850115898169D+03 Leave Link 502 at Sat Feb 16 20:15:22 2008, MaxMem= 222822400 cpu: 596.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 20:15:31 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 20:15:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 20:20:37 2008, MaxMem= 222822400 cpu: 302.0 (Enter D:\g03w\l716.exe) Dipole = 1.05149355D+00-1.68267090D-01 2.31181779D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012756 -0.000010382 -0.000011823 2 7 0.000007784 0.000012788 0.000025382 3 8 -0.000002948 0.000005367 -0.000001407 4 8 -0.000009811 -0.000013114 -0.000015041 5 6 -0.000012046 -0.000000374 -0.000015172 6 16 0.000002788 -0.000011736 0.000043191 7 16 0.000004357 -0.000004619 -0.000011435 8 80 -0.000000257 0.000014398 -0.000038073 9 80 -0.000001559 0.000012637 0.000041223 10 6 -0.000000966 -0.000001487 -0.000011169 11 6 -0.000000241 0.000001275 0.000008806 12 6 -0.000000981 -0.000000685 -0.000013426 13 6 -0.000001662 -0.000007216 -0.000019199 14 6 0.000001142 0.000001163 0.000007719 15 6 0.000000140 0.000001416 0.000003332 16 6 0.000002480 -0.000005082 -0.000005105 17 6 0.000003860 -0.000004487 -0.000001423 18 6 0.000000994 0.000002400 -0.000000297 19 6 0.000003356 -0.000003700 0.000002299 20 6 -0.000003591 -0.000004650 0.000014151 21 6 -0.000008634 0.000014404 0.000006507 22 1 0.000003463 -0.000003612 0.000001901 23 1 -0.000000532 0.000000970 0.000004667 24 1 -0.000000715 -0.000001254 -0.000006305 25 1 0.000000441 0.000000823 0.000012530 26 1 0.000000511 -0.000000952 -0.000011744 27 1 0.000000109 -0.000000242 -0.000007005 28 1 0.000001600 -0.000002884 -0.000003525 29 1 -0.000003933 0.000008239 -0.000000234 30 1 0.000000177 0.000004363 0.000000334 31 1 0.000002246 0.000000084 0.000001275 32 1 -0.000000331 -0.000003853 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043191 RMS 0.000010234 Leave Link 716 at Sat Feb 16 20:20:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049220 RMS 0.000006247 Search for a local minimum. Step number 162 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102103 104105106107108 109110111112113 114115116117118 119120121122123 124125126127128 129130131132133 134135136137138 139140141142143 144145146147148 149150151152153 154155156157158 159160161162 10 Eigenvalues --- 0.00024 0.00097 0.00162 0.00347 0.00496 Eigenvalues --- 0.00559 0.01487 0.01684 0.01730 0.01921 Eigenvalues --- 0.01987 0.02060 0.02074 0.02088 0.02099 Eigenvalues --- 0.02115 0.02123 0.02128 0.02133 0.02135 Eigenvalues --- 0.02136 0.02142 0.02205 0.02252 0.02565 Eigenvalues --- 0.02728 0.03612 0.03896 0.05525 0.07157 Eigenvalues --- 0.11816 0.13565 0.14707 0.14767 0.14893 Eigenvalues --- 0.15899 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16029 0.16043 Eigenvalues --- 0.16214 0.17528 0.20097 0.21982 0.22001 Eigenvalues --- 0.22002 0.22011 0.22288 0.23479 0.23494 Eigenvalues --- 0.23692 0.24486 0.24927 0.25144 0.25639 Eigenvalues --- 0.26238 0.29285 0.32153 0.35139 0.35149 Eigenvalues --- 0.35173 0.35179 0.35187 0.35196 0.35200 Eigenvalues --- 0.35212 0.35224 0.35250 0.36165 0.41627 Eigenvalues --- 0.41676 0.41812 0.41904 0.42697 0.45303 Eigenvalues --- 0.45363 0.45817 0.45920 0.46073 0.46212 Eigenvalues --- 0.46224 0.46288 0.50740 0.78469 0.89030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.42551919D-06. Quartic linear search produced a step of -0.85235. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.00873958 RMS(Int)= 0.00002203 Iteration 2 RMS(Cart)= 0.00004266 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00001 0.00000 2.67468 R2 2.59633 0.00000 0.00000 0.00002 0.00002 2.59635 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37209 0.00000 0.00000 0.00001 0.00001 2.37211 R5 2.33413 -0.00001 0.00000 0.00001 0.00001 2.33414 R6 4.82522 0.00000 -0.00003 0.00013 0.00010 4.82531 R7 3.39168 0.00000 0.00001 -0.00007 -0.00006 3.39162 R8 3.29444 0.00000 0.00000 -0.00002 -0.00002 3.29442 R9 4.60152 0.00000 0.00000 0.00004 0.00003 4.60155 R10 4.65799 0.00001 0.00000 0.00005 0.00005 4.65804 R11 3.99286 0.00000 0.00000 0.00001 0.00001 3.99286 R12 3.99042 0.00000 0.00000 -0.00001 -0.00001 3.99041 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R18 2.64966 0.00000 0.00000 0.00001 0.00001 2.64967 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65128 0.00000 0.00000 0.00000 0.00000 2.65129 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05366 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 0.00000 0.00001 0.00000 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63805 0.00000 0.00000 0.00000 0.00000 2.63804 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65105 0.00000 0.00000 0.00002 0.00001 2.65106 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65080 0.00000 0.00000 -0.00001 -0.00001 2.65080 R34 2.05361 0.00000 0.00000 -0.00001 0.00000 2.05361 A1 2.26353 0.00000 0.00001 -0.00001 0.00000 2.26352 A2 1.91586 0.00000 -0.00001 0.00000 -0.00001 1.91585 A3 2.10380 0.00000 0.00000 0.00001 0.00001 2.10381 A4 2.12732 0.00001 0.00000 0.00002 0.00003 2.12735 A5 2.02845 0.00000 0.00000 -0.00002 -0.00002 2.02843 A6 2.12723 0.00000 0.00000 -0.00001 -0.00001 2.12722 A7 2.24896 -0.00001 0.00005 -0.00066 -0.00060 2.24835 A8 2.04339 -0.00001 0.00000 0.00004 0.00004 2.04344 A9 2.33227 0.00000 0.00001 -0.00004 -0.00003 2.33224 A10 1.90705 0.00001 -0.00001 0.00000 -0.00001 1.90705 A11 1.79289 -0.00001 0.00002 -0.00007 -0.00005 1.79284 A12 1.91537 0.00000 -0.00001 -0.00029 -0.00029 1.91507 A13 1.41132 0.00000 0.00002 -0.00004 -0.00003 1.41129 A14 1.82850 -0.00001 0.00005 0.00061 0.00065 1.82915 A15 3.04063 0.00000 -0.00001 0.00005 0.00002 3.04065 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A23 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13398 0.00000 -0.00001 -0.00007 -0.00008 2.13389 A26 2.06454 0.00000 0.00001 0.00008 0.00009 2.06464 A27 2.08466 0.00000 0.00000 -0.00001 -0.00001 2.08465 A28 2.09647 0.00000 0.00000 0.00001 0.00001 2.09648 A29 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A30 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A31 2.09824 0.00000 0.00000 0.00000 -0.00001 2.09823 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09700 A33 2.08795 0.00000 0.00000 0.00000 0.00000 2.08796 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 0.00000 0.00001 0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09555 0.00000 0.00000 -0.00001 -0.00001 2.09554 A40 2.09737 0.00000 0.00000 -0.00001 -0.00001 2.09737 A41 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07745 0.00000 0.00000 -0.00001 -0.00001 2.07744 A45 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A46 2.09756 -0.00001 0.00002 -0.00021 -0.00019 2.09737 A47 2.10279 0.00001 -0.00002 0.00021 0.00019 2.10298 A48 2.08283 0.00000 0.00000 0.00000 0.00000 2.08284 A49 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A50 2.07730 0.00000 0.00000 -0.00001 0.00000 2.07729 A51 2.10763 0.00000 0.00000 0.00001 0.00001 2.10764 A52 3.16386 0.00000 0.00001 -0.00012 -0.00011 3.16375 A53 3.08344 -0.00005 0.00018 -0.00148 -0.00130 3.08214 D1 -0.02627 0.00000 -0.00011 0.00029 0.00018 -0.02609 D2 3.09489 0.00001 -0.00010 0.00035 0.00025 3.09514 D3 3.11558 0.00000 -0.00009 0.00020 0.00011 3.11570 D4 -0.04644 0.00001 -0.00008 0.00027 0.00018 -0.04626 D5 -3.03832 0.00000 -0.00004 0.00020 0.00016 -3.03816 D6 0.14013 0.00000 -0.00004 0.00015 0.00011 0.14024 D7 0.10298 0.00000 -0.00007 0.00029 0.00023 0.10321 D8 -3.00175 0.00000 -0.00007 0.00025 0.00018 -3.00157 D9 -0.58104 0.00000 0.00020 -0.00116 -0.00096 -0.58200 D10 2.58213 -0.00001 0.00019 -0.00122 -0.00103 2.58110 D11 0.77318 0.00000 -0.00013 0.00134 0.00121 0.77439 D12 -2.39226 0.00000 0.00011 0.00402 0.00414 -2.38812 D13 0.81142 0.00000 -0.00001 -0.00072 -0.00073 0.81068 D14 -2.35843 0.00000 -0.00001 -0.00069 -0.00070 -2.35913 D15 0.31174 0.00000 0.00006 0.00048 0.00054 0.31228 D16 -2.79509 0.00000 0.00005 0.00043 0.00049 -2.79460 D17 1.57237 0.00003 -0.00172 0.01226 0.01053 1.58290 D18 -1.58116 0.00003 -0.00177 0.01261 0.01084 -1.57032 D19 -0.48395 0.00000 0.00001 -0.00084 -0.00082 -0.48477 D20 2.88854 -0.00001 -0.00242 -0.02720 -0.02963 2.85891 D21 -3.13985 0.00000 0.00026 -0.00049 -0.00023 -3.14008 D22 0.00553 0.00000 0.00031 0.00001 0.00031 0.00584 D23 -0.23410 0.00000 0.00275 0.02642 0.02917 -0.20493 D24 2.91128 0.00000 0.00280 0.02692 0.02971 2.94100 D25 0.00011 0.00000 -0.00001 0.00004 0.00003 0.00014 D26 -3.14112 0.00000 -0.00001 0.00008 0.00007 -3.14105 D27 3.14109 0.00000 -0.00001 0.00013 0.00011 3.14120 D28 -0.00014 0.00000 -0.00002 0.00017 0.00015 0.00001 D29 -0.00054 0.00000 0.00000 0.00002 0.00002 -0.00052 D30 3.14117 0.00000 0.00001 -0.00001 0.00000 3.14117 D31 -3.14152 0.00000 0.00000 -0.00007 -0.00006 -3.14158 D32 0.00019 0.00000 0.00001 -0.00010 -0.00008 0.00010 D33 0.00080 0.00000 0.00000 -0.00007 -0.00007 0.00073 D34 -3.14018 0.00000 0.00001 -0.00015 -0.00014 -3.14031 D35 -3.14116 0.00000 0.00001 -0.00011 -0.00011 -3.14126 D36 0.00105 -0.00001 0.00002 -0.00019 -0.00017 0.00088 D37 -3.13903 0.00000 0.00006 0.00055 0.00061 -3.13842 D38 -0.00127 0.00000 0.00001 0.00004 0.00006 -0.00121 D39 0.00194 0.00000 0.00004 0.00063 0.00067 0.00262 D40 3.13970 0.00000 0.00000 0.00013 0.00013 3.13983 D41 3.13875 0.00000 -0.00006 -0.00047 -0.00054 3.13821 D42 -0.00173 0.00000 -0.00008 -0.00041 -0.00049 -0.00222 D43 0.00084 0.00000 -0.00002 0.00001 -0.00001 0.00083 D44 -3.13964 0.00000 -0.00004 0.00008 0.00004 -3.13960 D45 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00003 D46 3.14154 0.00000 0.00000 -0.00002 -0.00001 3.14153 D47 3.14055 0.00000 0.00003 -0.00011 -0.00007 3.14048 D48 -0.00115 0.00000 0.00002 -0.00008 -0.00006 -0.00121 D49 -0.00057 0.00000 -0.00001 0.00007 0.00006 -0.00051 D50 -3.14141 0.00000 -0.00001 0.00011 0.00010 -3.14131 D51 3.14018 0.00000 0.00000 0.00002 0.00002 3.14020 D52 -0.00066 0.00000 -0.00001 0.00006 0.00006 -0.00060 D53 0.00033 0.00000 0.00001 -0.00006 -0.00005 0.00027 D54 3.14046 0.00000 0.00000 -0.00005 -0.00005 3.14042 D55 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14044 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00019 0.00000 0.00001 -0.00004 -0.00003 0.00016 D58 -3.14061 0.00000 0.00001 -0.00005 -0.00004 -3.14065 D59 3.14104 0.00000 0.00001 -0.00008 -0.00007 3.14096 D60 0.00023 0.00000 0.00001 -0.00009 -0.00008 0.00015 D61 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D63 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D64 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D65 -3.13978 0.00000 -0.00001 0.00008 0.00007 -3.13972 D66 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00066 D67 0.00079 0.00000 -0.00001 0.00007 0.00006 0.00086 D68 3.13991 0.00000 0.00000 0.00000 0.00000 3.13992 D69 3.13940 0.00000 0.00001 -0.00005 -0.00004 3.13936 D70 -0.00071 0.00000 0.00001 -0.00006 -0.00005 -0.00076 D71 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D72 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.029046 0.001800 NO RMS Displacement 0.008742 0.001200 NO Predicted change in Energy=-5.487406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 20:20:41 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236168 0.489293 -0.916786 2 7 0 -0.607437 1.604967 -0.700217 3 8 0 -1.651345 1.522498 -0.008015 4 8 0 -0.246643 2.669516 -1.212282 5 6 0 0.130357 -0.795897 -0.442691 6 16 0 1.489166 -1.912835 -0.799451 7 16 0 -1.105114 -1.655580 0.436947 8 80 0 3.444918 -0.572434 -0.244696 9 80 0 -3.248605 -0.452834 0.250650 10 6 0 -7.701915 1.614782 0.015370 11 6 0 -7.599989 0.233764 0.194051 12 6 0 -6.343713 -0.374616 0.265027 13 6 0 -5.178827 0.398442 0.158095 14 6 0 -5.285912 1.785715 -0.021963 15 6 0 -6.545047 2.388759 -0.092692 16 6 0 6.946993 2.074041 -0.305326 17 6 0 7.451047 1.997518 0.994253 18 6 0 6.816188 1.190198 1.939760 19 6 0 5.678318 0.459003 1.588350 20 6 0 5.167447 0.531231 0.283791 21 6 0 5.809613 1.344419 -0.661742 22 1 0 1.058416 0.771952 -1.557292 23 1 0 -8.679851 2.085905 -0.039930 24 1 0 -8.497862 -0.373479 0.278258 25 1 0 -6.284259 -1.450708 0.403158 26 1 0 -4.393490 2.399798 -0.108607 27 1 0 -6.618780 3.464354 -0.232294 28 1 0 7.436720 2.702100 -1.044967 29 1 0 8.335409 2.565831 1.269510 30 1 0 7.203970 1.127691 2.953230 31 1 0 5.198090 -0.162469 2.339429 32 1 0 5.432709 1.418779 -1.678294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415380 0.000000 3 O 2.335826 1.255264 0.000000 4 O 2.252509 1.235172 2.176947 0.000000 5 C 1.373927 2.524838 2.956072 3.569802 0.000000 6 S 2.711824 4.096403 4.721302 4.917459 1.794767 7 S 2.869166 3.488838 3.255233 4.707801 1.743332 8 Hg 3.446019 4.622787 5.515130 5.007404 3.327980 9 Hg 3.793963 3.480583 2.553445 4.571763 3.466382 10 C 8.071481 7.130482 6.051319 7.628937 8.207660 11 C 7.918625 7.181622 6.089994 7.872888 7.824570 12 C 6.740761 6.144534 5.068718 6.973051 6.526249 13 C 5.521395 4.805206 3.705971 5.600192 5.474928 14 C 5.742367 4.730837 3.644112 5.252827 6.014790 15 C 7.090274 6.019853 4.970503 6.403296 7.404428 16 C 6.922462 7.579274 8.621138 7.274996 7.397427 17 C 7.614545 8.244058 9.169718 8.035846 7.966208 18 C 7.207481 7.889977 8.695020 7.874474 7.370277 19 C 5.991128 6.786862 7.576502 6.916291 6.039848 20 C 5.075496 5.955709 6.896644 6.010231 5.259403 21 C 5.644429 6.422453 7.491660 6.223923 6.073128 22 H 1.079924 2.050258 3.210356 2.328725 2.135832 23 H 9.100189 8.113639 7.051123 8.534284 9.278295 24 H 8.857528 8.193318 7.109956 8.919874 8.668586 25 H 6.929778 6.540710 5.520227 7.485900 6.503195 26 H 5.073157 3.913560 2.880821 4.299673 5.548808 27 H 7.503988 6.309716 5.338212 6.495866 7.984038 28 H 7.533982 8.125947 9.222779 7.685253 8.122909 29 H 8.642314 9.207474 10.122049 8.934297 9.030820 30 H 7.995926 8.636756 9.345665 8.674120 8.078890 31 H 5.970628 6.787299 7.434001 7.090833 5.815783 32 H 5.333655 6.121656 7.279039 5.834085 5.877621 6 7 8 9 10 6 S 0.000000 7 S 2.885333 0.000000 8 Hg 2.435035 4.726588 0.000000 9 Hg 5.067622 2.464926 6.712893 0.000000 10 C 9.878461 7.375011 11.362370 4.915522 0.000000 11 C 9.391894 6.768458 11.082979 4.405583 1.396254 12 C 8.053149 5.395678 9.803889 3.096129 2.421724 13 C 7.121870 4.570767 8.687568 2.111633 2.804608 14 C 7.757927 5.434352 9.046428 3.039084 2.422330 15 C 9.140667 6.799270 10.420709 4.365668 1.396088 16 C 6.776962 8.904913 4.389992 10.518766 14.659614 17 C 7.352024 9.320065 4.918203 11.001806 15.189370 18 C 6.746055 8.550084 4.386819 10.336959 14.651241 19 C 5.373658 7.198065 3.067897 9.072533 13.521862 20 C 4.547156 6.644594 2.112932 8.473454 12.917686 21 C 5.412480 7.617123 3.072464 9.279758 13.531186 22 H 2.822756 3.814547 3.037380 4.828995 8.940192 23 H 10.953341 8.461841 12.414456 6.002337 1.086910 24 H 10.162274 7.504778 11.955880 5.249929 2.157735 25 H 7.879465 5.183306 9.790198 3.199094 3.399611 26 H 7.326780 5.249489 8.384112 3.094727 3.402543 27 H 9.745492 7.553947 10.843147 5.189958 2.157646 28 H 7.532018 9.703008 5.224700 11.216435 15.214626 29 H 8.438607 10.374822 6.004866 12.014150 16.114376 30 H 7.482406 9.116971 5.219926 10.911385 15.200451 31 H 5.164539 6.751237 3.149505 8.705973 13.227623 32 H 5.236749 7.527885 3.157759 9.087848 13.244820 11 12 13 14 15 11 C 0.000000 12 C 1.397639 0.000000 13 C 2.427022 1.402145 0.000000 14 C 2.794668 2.422465 1.403001 0.000000 15 C 2.416429 2.793696 2.427099 1.397887 0.000000 16 C 14.671424 13.526421 12.249813 12.239583 13.497385 17 C 15.175139 14.016211 12.758132 12.779189 14.043688 18 C 14.552953 13.358007 12.152432 12.274519 13.567978 19 C 13.353211 12.123338 10.951115 11.160986 12.488416 20 C 12.771216 11.546762 10.347890 10.532802 11.864850 21 C 13.482707 12.309237 11.059513 11.122713 12.411773 22 H 8.850131 7.708889 6.479604 6.605713 7.910232 23 H 2.156681 3.406568 3.891517 3.407236 2.156824 24 H 1.087203 2.154191 3.409735 3.881865 3.403094 25 H 2.147630 1.086549 2.168269 3.413481 3.880126 26 H 3.881358 3.411795 2.166405 1.086748 2.151644 27 H 3.403124 3.880809 3.409645 2.153742 1.087120 28 H 15.288246 14.180359 12.880459 12.796548 14.017661 29 H 16.141005 15.004393 13.731984 13.704629 14.943725 30 H 15.085403 13.893274 12.715277 12.856202 14.138720 31 H 12.982699 11.728655 10.618534 10.921808 12.260720 32 H 13.219726 12.069667 10.817491 10.852046 12.121124 16 17 18 19 20 16 C 0.000000 17 C 1.396006 0.000000 18 C 2.416340 1.395992 0.000000 19 C 2.793545 2.421270 1.397456 0.000000 20 C 2.427777 2.805277 2.427925 1.402882 0.000000 21 C 1.397502 2.421397 2.793706 2.421593 1.402742 22 H 6.159399 6.991289 6.749537 5.597901 4.509066 23 H 15.629101 16.164257 15.647641 14.541496 13.938058 24 H 15.648466 16.140074 15.483082 14.260907 13.695226 25 H 13.711011 14.173859 13.452035 12.171891 11.622560 26 H 11.346866 11.902571 11.459312 10.396522 9.749720 27 H 13.637027 14.199157 13.798115 12.789273 12.156673 28 H 1.086903 2.157559 3.402867 3.880440 3.409966 29 H 2.156308 1.086665 2.156300 3.405952 3.891942 30 H 3.402911 2.157600 1.086924 2.153522 3.410145 31 H 3.880124 3.398655 2.146552 1.086723 2.169747 32 H 2.146500 3.398696 3.880281 3.413569 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.868635 0.000000 23 H 14.521743 9.942972 0.000000 24 H 14.440867 9.798148 2.486550 0.000000 25 H 12.458270 7.918236 4.294510 2.464967 0.000000 26 H 10.272444 5.871273 4.298387 4.968561 4.320105 27 H 12.615209 8.242814 2.486994 4.303553 4.967246 28 H 2.153517 6.683615 16.159630 16.282537 14.408613 29 H 3.406057 8.010208 17.072317 17.116692 15.186106 30 H 3.880622 7.631461 16.191755 15.998641 13.967223 31 H 3.413458 5.761465 14.258814 13.851789 11.715504 32 H 1.086721 4.423513 14.222996 14.181012 12.241476 26 27 28 29 30 26 H 0.000000 27 H 2.469917 0.000000 28 H 11.871058 14.099593 0.000000 29 H 12.804360 15.056245 2.486567 0.000000 30 H 12.062097 14.376230 4.303314 2.486627 0.000000 31 H 10.225287 12.625609 4.967026 4.293147 2.462685 32 H 9.999025 12.309089 2.462534 4.293127 4.967203 31 32 31 H 0.000000 32 H 4.324058 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236119 0.491249 -0.917164 2 7 0 -0.607783 1.606133 -0.697702 3 8 0 -1.651926 1.521476 -0.006120 4 8 0 -0.247010 2.672217 -1.206579 5 6 0 0.130386 -0.795317 -0.446797 6 16 0 1.489541 -1.910964 -0.806266 7 16 0 -1.105238 -1.657760 0.429921 8 80 0 3.444831 -0.571781 -0.246955 9 80 0 -3.248895 -0.454899 0.246296 10 6 0 -7.702522 1.612520 0.015329 11 6 0 -7.600392 0.231015 0.190084 12 6 0 -6.344023 -0.377323 0.259771 13 6 0 -5.179249 0.396265 0.155481 14 6 0 -5.286538 1.784028 -0.020635 15 6 0 -6.545765 2.387028 -0.090091 16 6 0 6.946412 2.075535 -0.298718 17 6 0 7.450009 1.995381 1.000820 18 6 0 6.814964 1.185229 1.943776 19 6 0 5.677364 0.454824 1.589855 20 6 0 5.166953 0.530697 0.285323 21 6 0 5.809304 1.346719 -0.657640 22 1 0 1.058544 0.775904 -1.556557 23 1 0 -8.680529 2.083611 -0.038975 24 1 0 -8.498177 -0.376640 0.272221 25 1 0 -6.284410 -1.453794 0.394836 26 1 0 -4.394205 2.398530 -0.105192 27 1 0 -6.619657 3.463005 -0.226633 28 1 0 7.436285 2.705809 -1.036375 29 1 0 8.334160 2.563073 1.278028 30 1 0 7.202389 1.119888 2.957203 31 1 0 5.196984 -0.168893 2.338973 32 1 0 5.432755 1.423921 -1.674111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4831136 0.0444694 0.0421632 Leave Link 202 at Sat Feb 16 20:20:43 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8703073418 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 20:20:45 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 20:20:52 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 20:20:54 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.7996746987 Leave Link 401 at Sat Feb 16 20:21:17 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14013031771 DIIS: error= 9.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14013031771 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 9.67D-04 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=2.24D-03 OVMax= 6.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.36D-05 CP: 1.00D+00 E= -1849.14045143910 Delta-E= -0.000321121396 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045143910 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.876D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.874D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.63D-06 MaxDP=2.62D-04 DE=-3.21D-04 OVMax= 1.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.05D-06 CP: 1.00D+00 1.11D+00 E= -1849.14045656290 Delta-E= -0.000005123800 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045656290 IErMin= 3 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.336D+00 0.695D+00 Coeff: -0.306D-01 0.336D+00 0.695D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=1.87D-04 DE=-5.12D-06 OVMax= 4.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 1.13D+00 6.54D-01 E= -1849.14045655301 Delta-E= 0.000000009897 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1849.14045656290 IErMin= 3 ErrMin= 3.40D-05 ErrMax= 4.13D-05 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.137D+00 0.510D+00 0.366D+00 Coeff: -0.138D-01 0.137D+00 0.510D+00 0.366D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.44D-04 DE= 9.90D-09 OVMax= 2.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.13D+00 7.72D-01 5.33D-01 E= -1849.14045690848 Delta-E= -0.000000355478 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045690848 IErMin= 5 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.426D-02 0.171D+00 0.252D+00 0.574D+00 Coeff: -0.151D-02 0.426D-02 0.171D+00 0.252D+00 0.574D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=4.16D-05 DE=-3.55D-07 OVMax= 8.94D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.26D-07 CP: 1.00D+00 1.13D+00 8.18D-01 5.44D-01 6.53D-01 E= -1849.14045693165 Delta-E= -0.000000023170 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045693165 IErMin= 6 ErrMin= 4.83D-06 ErrMax= 4.83D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.193D-01 0.403D-01 0.123D+00 0.412D+00 0.444D+00 Coeff: 0.108D-02-0.193D-01 0.403D-01 0.123D+00 0.412D+00 0.444D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=2.36D-05 DE=-2.32D-08 OVMax= 4.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 8.12D-01 5.88D-01 6.65D-01 CP: 4.31D-01 E= -1849.14045694284 Delta-E= -0.000000011188 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045694284 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 5.83D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-03-0.119D-01 0.109D-01 0.545D-01 0.205D+00 0.270D+00 Coeff-Com: 0.470D+00 Coeff: 0.755D-03-0.119D-01 0.109D-01 0.545D-01 0.205D+00 0.270D+00 Coeff: 0.470D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=5.34D-06 DE=-1.12D-08 OVMax= 6.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.74D-08 CP: 1.00D+00 1.13D+00 8.10D-01 5.88D-01 6.87D-01 CP: 4.49D-01 4.49D-01 E= -1849.14045694335 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045694335 IErMin= 8 ErrMin= 4.33D-07 ErrMax= 4.33D-07 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 5.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.516D-02 0.275D-02 0.210D-01 0.844D-01 0.120D+00 Coeff-Com: 0.267D+00 0.510D+00 Coeff: 0.341D-03-0.516D-02 0.275D-02 0.210D-01 0.844D-01 0.120D+00 Coeff: 0.267D+00 0.510D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=1.52D-06 DE=-5.07D-10 OVMax= 2.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.13D+00 8.10D-01 5.88D-01 6.88D-01 CP: 4.57D-01 4.87D-01 7.03D-01 E= -1849.14045694319 Delta-E= 0.000000000157 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1849.14045694335 IErMin= 9 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-04-0.436D-03-0.994D-03 0.229D-03 0.478D-02 0.120D-01 Coeff-Com: 0.582D-01 0.302D+00 0.624D+00 Coeff: 0.374D-04-0.436D-03-0.994D-03 0.229D-03 0.478D-02 0.120D-01 Coeff: 0.582D-01 0.302D+00 0.624D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=5.29D-07 DE= 1.57D-10 OVMax= 8.07D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.11D-09 CP: 1.00D+00 1.13D+00 8.11D-01 5.88D-01 6.88D-01 CP: 4.57D-01 4.95D-01 8.17D-01 7.67D-01 E= -1849.14045694327 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1849.14045694335 IErMin=10 ErrMin= 7.87D-08 ErrMax= 7.87D-08 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 5.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.362D-03-0.105D-02-0.254D-02-0.755D-02-0.703D-02 Coeff-Com: 0.601D-02 0.141D+00 0.420D+00 0.451D+00 Coeff: -0.178D-04 0.362D-03-0.105D-02-0.254D-02-0.755D-02-0.703D-02 Coeff: 0.601D-02 0.141D+00 0.420D+00 0.451D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=4.31D-09 MaxDP=2.95D-07 DE=-7.96D-11 OVMax= 3.83D-07 SCF Done: E(RB+HF-LYP) = -1849.14045694 A.U. after 10 cycles Convg = 0.4313D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709104078D+03 PE=-8.398871040053D+03 EE= 2.850151171690D+03 Leave Link 502 at Sat Feb 16 20:32:21 2008, MaxMem= 222822400 cpu: 662.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 20:32:30 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 20:32:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 20:37:35 2008, MaxMem= 222822400 cpu: 301.0 (Enter D:\g03w\l716.exe) Dipole = 1.05112586D+00-1.69460023D-01 2.28142260D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007052 -0.000004871 -0.000005557 2 7 0.000001920 0.000007505 0.000012503 3 8 -0.000000275 0.000002224 -0.000001959 4 8 -0.000004737 -0.000008519 -0.000009773 5 6 -0.000004458 0.000000475 -0.000006658 6 16 0.000001078 -0.000008399 0.000026700 7 16 0.000004806 0.000008031 0.000032005 8 80 0.000000359 0.000007515 -0.000017237 9 80 -0.000010233 -0.000019981 -0.000055716 10 6 -0.000000777 -0.000000972 -0.000006562 11 6 0.000000520 0.000000120 0.000004999 12 6 0.000000467 0.000000272 -0.000008633 13 6 0.000002419 0.000011441 0.000032590 14 6 0.000001341 -0.000000272 0.000005893 15 6 0.000000797 0.000000620 -0.000000089 16 6 0.000000379 -0.000003347 -0.000004762 17 6 0.000002140 -0.000000600 -0.000001687 18 6 -0.000000423 0.000002013 0.000000738 19 6 0.000001658 -0.000001333 -0.000000810 20 6 0.000000952 -0.000001674 0.000008702 21 6 -0.000007047 0.000005981 0.000004513 22 1 0.000001853 -0.000003815 0.000001098 23 1 -0.000000466 0.000000562 0.000000761 24 1 -0.000000464 -0.000000289 -0.000002128 25 1 0.000000017 0.000001080 0.000008411 26 1 -0.000000080 -0.000000768 -0.000007677 27 1 -0.000000006 -0.000000295 -0.000006427 28 1 0.000001246 -0.000002539 -0.000003523 29 1 -0.000001647 0.000005589 -0.000001401 30 1 0.000000296 0.000005107 0.000000325 31 1 0.000001249 0.000002611 0.000002037 32 1 0.000000064 -0.000003474 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055716 RMS 0.000009336 Leave Link 716 at Sat Feb 16 20:37:37 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023693 RMS 0.000003457 Search for a local minimum. Step number 163 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100101102103104 105106107108109 110111112113114 115116117118119 120121122123124 125126127128129 130131132133134 135136137138139 140141142143144 145146147148149 150151152153154 155156157158159 160161162163 10 Trust test=-1.75D+00 RLast= 4.94D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.87943. Iteration 1 RMS(Cart)= 0.00854520 RMS(Int)= 0.00002218 Iteration 2 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00000 0.00000 2.67468 R2 2.59635 0.00000 -0.00002 0.00000 -0.00002 2.59633 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37211 0.00000 -0.00001 0.00000 -0.00001 2.37210 R5 2.33414 0.00000 -0.00001 0.00000 -0.00001 2.33413 R6 4.82531 0.00000 -0.00012 0.00000 -0.00012 4.82519 R7 3.39162 0.00000 0.00006 0.00000 0.00006 3.39168 R8 3.29442 0.00000 0.00002 0.00000 0.00002 3.29444 R9 4.60155 0.00000 -0.00003 0.00000 -0.00003 4.60152 R10 4.65804 0.00000 -0.00005 0.00000 -0.00005 4.65799 R11 3.99286 0.00000 -0.00001 0.00000 -0.00001 3.99286 R12 3.99041 0.00000 0.00001 0.00000 0.00001 3.99042 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05452 0.00000 0.00000 0.00000 0.00000 2.05451 R18 2.64967 0.00000 -0.00001 0.00000 -0.00001 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65129 0.00000 0.00000 0.00000 0.00000 2.65128 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05366 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 0.00000 0.00000 0.00000 2.63806 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63804 0.00000 0.00000 0.00000 0.00000 2.63805 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65106 0.00000 -0.00001 0.00000 -0.00001 2.65105 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65080 0.00000 0.00001 0.00000 0.00001 2.65081 R34 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A1 2.26352 0.00000 0.00001 0.00000 0.00001 2.26354 A2 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A3 2.10381 0.00000 -0.00001 0.00000 -0.00001 2.10380 A4 2.12735 0.00000 -0.00002 0.00000 -0.00002 2.12733 A5 2.02843 0.00000 0.00001 0.00000 0.00001 2.02845 A6 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A7 2.24835 0.00000 0.00059 0.00000 0.00059 2.24894 A8 2.04344 -0.00001 -0.00003 0.00000 -0.00003 2.04340 A9 2.33224 0.00000 0.00004 0.00000 0.00004 2.33228 A10 1.90705 0.00001 0.00000 0.00000 0.00000 1.90704 A11 1.79284 0.00000 0.00007 0.00000 0.00007 1.79290 A12 1.91507 0.00000 0.00025 0.00000 0.00025 1.91532 A13 1.41129 0.00000 0.00004 0.00000 0.00004 1.41133 A14 1.82915 0.00000 -0.00052 0.00000 -0.00051 1.82863 A15 3.04065 0.00000 -0.00003 0.00000 -0.00003 3.04063 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09747 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A23 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10630 A25 2.13389 0.00000 0.00006 0.00000 0.00006 2.13396 A26 2.06464 0.00000 -0.00007 0.00000 -0.00007 2.06456 A27 2.08465 0.00000 0.00001 0.00000 0.00001 2.08466 A28 2.09648 0.00000 -0.00001 0.00000 -0.00001 2.09647 A29 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A30 2.08504 0.00000 0.00001 0.00000 0.00001 2.08504 A31 2.09823 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09700 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08796 0.00000 0.00000 0.00000 0.00000 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 -0.00001 0.00000 -0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09554 0.00000 0.00001 0.00000 0.00001 2.09555 A40 2.09737 0.00000 0.00001 0.00000 0.00001 2.09737 A41 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07744 0.00000 0.00001 0.00000 0.00001 2.07745 A45 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A46 2.09737 0.00000 0.00019 0.00000 0.00019 2.09756 A47 2.10298 0.00000 -0.00019 0.00000 -0.00019 2.10279 A48 2.08284 0.00000 0.00000 0.00000 0.00000 2.08283 A49 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A50 2.07729 0.00000 0.00000 0.00000 0.00000 2.07730 A51 2.10764 0.00000 -0.00001 0.00000 -0.00001 2.10763 A52 3.16375 0.00000 0.00011 0.00000 0.00011 3.16387 A53 3.08214 -0.00002 0.00133 0.00000 0.00133 3.08347 D1 -0.02609 0.00000 -0.00027 0.00000 -0.00027 -0.02636 D2 3.09514 0.00001 -0.00033 0.00000 -0.00033 3.09481 D3 3.11570 0.00000 -0.00019 0.00000 -0.00019 3.11551 D4 -0.04626 0.00001 -0.00025 0.00000 -0.00025 -0.04650 D5 -3.03816 0.00000 -0.00018 0.00000 -0.00018 -3.03834 D6 0.14024 0.00000 -0.00014 0.00000 -0.00014 0.14010 D7 0.10321 0.00000 -0.00027 0.00000 -0.00027 0.10294 D8 -3.00157 0.00000 -0.00023 0.00000 -0.00023 -3.00180 D9 -0.58200 0.00000 0.00105 0.00000 0.00105 -0.58096 D10 2.58110 -0.00001 0.00110 0.00000 0.00110 2.58221 D11 0.77439 0.00000 -0.00120 0.00000 -0.00120 0.77319 D12 -2.38812 0.00000 -0.00353 0.00000 -0.00353 -2.39165 D13 0.81068 0.00000 0.00063 0.00000 0.00063 0.81132 D14 -2.35913 0.00000 0.00061 0.00000 0.00061 -2.35852 D15 0.31228 0.00000 -0.00041 0.00000 -0.00041 0.31187 D16 -2.79460 0.00000 -0.00037 0.00000 -0.00037 -2.79497 D17 1.58290 0.00002 -0.01104 0.00000 -0.01104 1.57186 D18 -1.57032 0.00002 -0.01136 0.00000 -0.01136 -1.58168 D19 -0.48477 0.00000 0.00074 0.00000 0.00074 -0.48403 D20 2.85891 0.00000 0.02355 0.00000 0.02355 2.88247 D21 -3.14008 0.00000 0.00047 0.00000 0.00048 -3.13961 D22 0.00584 0.00000 0.00004 0.00000 0.00004 0.00589 D23 -0.20493 -0.00001 -0.02281 0.00000 -0.02281 -0.22775 D24 2.94100 -0.00001 -0.02325 0.00000 -0.02325 2.91775 D25 0.00014 0.00000 -0.00003 0.00000 -0.00003 0.00010 D26 -3.14105 0.00000 -0.00007 0.00000 -0.00007 -3.14113 D27 3.14120 0.00000 -0.00011 0.00000 -0.00011 3.14109 D28 0.00001 0.00000 -0.00015 0.00000 -0.00015 -0.00014 D29 -0.00052 0.00000 -0.00002 0.00000 -0.00002 -0.00053 D30 3.14117 0.00000 0.00001 0.00000 0.00001 3.14118 D31 -3.14158 0.00000 0.00006 0.00000 0.00006 -3.14152 D32 0.00010 0.00000 0.00009 0.00000 0.00009 0.00019 D33 0.00073 0.00000 0.00006 0.00000 0.00006 0.00079 D34 -3.14031 0.00000 0.00013 0.00000 0.00013 -3.14018 D35 -3.14126 0.00000 0.00010 0.00000 0.00010 -3.14116 D36 0.00088 0.00000 0.00017 0.00000 0.00017 0.00105 D37 -3.13842 0.00000 -0.00047 0.00000 -0.00047 -3.13889 D38 -0.00121 0.00000 -0.00004 0.00000 -0.00004 -0.00125 D39 0.00262 0.00000 -0.00055 0.00000 -0.00055 0.00207 D40 3.13983 0.00000 -0.00011 0.00000 -0.00011 3.13971 D41 3.13821 0.00000 0.00041 0.00000 0.00041 3.13862 D42 -0.00222 0.00000 0.00035 0.00000 0.00035 -0.00187 D43 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D44 -3.13960 0.00000 -0.00007 0.00000 -0.00007 -3.13968 D45 0.00003 0.00000 0.00004 0.00000 0.00004 0.00007 D46 3.14153 0.00000 0.00002 0.00000 0.00002 3.14154 D47 3.14048 0.00000 0.00010 0.00000 0.00010 3.14058 D48 -0.00121 0.00000 0.00007 0.00000 0.00007 -0.00114 D49 -0.00051 0.00000 -0.00006 0.00000 -0.00006 -0.00057 D50 -3.14131 0.00000 -0.00010 0.00000 -0.00010 -3.14141 D51 3.14020 0.00000 -0.00002 0.00000 -0.00002 3.14018 D52 -0.00060 0.00000 -0.00006 0.00000 -0.00006 -0.00066 D53 0.00027 0.00000 0.00005 0.00000 0.00005 0.00033 D54 3.14042 0.00000 0.00005 0.00000 0.00005 3.14046 D55 -3.14044 0.00000 0.00001 0.00000 0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00016 0.00000 0.00004 0.00000 0.00004 0.00019 D58 -3.14065 0.00000 0.00004 0.00000 0.00004 -3.14061 D59 3.14096 0.00000 0.00008 0.00000 0.00008 3.14104 D60 0.00015 0.00000 0.00008 0.00000 0.00008 0.00024 D61 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D63 3.14124 0.00000 -0.00001 0.00000 -0.00001 3.14123 D64 0.00065 0.00000 -0.00001 0.00000 -0.00001 0.00064 D65 -3.13972 0.00000 -0.00007 0.00000 -0.00007 -3.13979 D66 -0.00066 0.00000 -0.00001 0.00000 -0.00001 -0.00066 D67 0.00086 0.00000 -0.00007 0.00000 -0.00007 0.00079 D68 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D69 3.13936 0.00000 0.00004 0.00000 0.00004 3.13940 D70 -0.00076 0.00000 0.00005 0.00000 0.00005 -0.00071 D71 0.00031 0.00000 -0.00002 0.00000 -0.00002 0.00029 D72 -3.13981 0.00000 -0.00001 0.00000 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.028926 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.508817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 20:37:40 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236631 0.490736 -0.921679 2 7 0 -0.607657 1.605609 -0.703671 3 8 0 -1.652229 1.521256 -0.012708 4 8 0 -0.246766 2.671382 -1.213108 5 6 0 0.131037 -0.795398 -0.450128 6 16 0 1.490576 -1.911075 -0.808204 7 16 0 -1.104639 -1.657340 0.427029 8 80 0 3.445431 -0.571558 -0.248250 9 80 0 -3.248585 -0.455141 0.242770 10 6 0 -7.701564 1.614858 0.022781 11 6 0 -7.599847 0.233268 0.197097 12 6 0 -6.343683 -0.375866 0.263430 13 6 0 -5.178704 0.397015 0.156270 14 6 0 -5.285572 1.784869 -0.019365 15 6 0 -6.544600 2.388657 -0.085519 16 6 0 6.954328 2.065749 -0.306036 17 6 0 7.450189 1.997418 0.997144 18 6 0 6.807481 1.198569 1.944545 19 6 0 5.669968 0.467641 1.591430 20 6 0 5.167335 0.531627 0.283254 21 6 0 5.817357 1.336332 -0.664173 22 1 0 1.059314 0.775008 -1.560915 23 1 0 -8.679413 2.086558 -0.029017 24 1 0 -8.497798 -0.373827 0.281539 25 1 0 -6.284392 -1.452406 0.398077 26 1 0 -4.393075 2.398834 -0.106049 27 1 0 -6.618173 3.464698 -0.221726 28 1 0 7.450169 2.687208 -1.047177 29 1 0 8.334302 2.565483 1.273710 30 1 0 7.188846 1.142498 2.960821 31 1 0 5.183559 -0.147162 2.344017 32 1 0 5.446915 1.404204 -1.683552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415378 0.000000 3 O 2.335807 1.255259 0.000000 4 O 2.252515 1.235168 2.176942 0.000000 5 C 1.373918 2.524834 2.956054 3.569795 0.000000 6 S 2.711817 4.096411 4.721328 4.917441 1.794799 7 S 2.869190 3.488884 3.255257 4.707848 1.743343 8 Hg 3.446501 4.623310 5.515568 5.007987 3.328073 9 Hg 3.794385 3.480939 2.553383 4.572269 3.466659 10 C 8.072831 7.131012 6.050164 7.630051 8.208692 11 C 7.920123 7.182299 6.089096 7.874064 7.825830 12 C 6.742108 6.145202 5.068043 6.974115 6.527417 13 C 5.522374 4.805691 3.705199 5.601067 5.475666 14 C 5.743142 4.731098 3.642900 5.253617 6.015229 15 C 7.091288 6.020179 4.969203 6.404225 7.405084 16 C 6.927274 7.586400 8.628750 7.283222 7.400285 17 C 7.614946 8.244706 9.170635 8.036328 7.966455 18 C 7.203633 7.884352 8.689169 7.867805 7.367854 19 C 5.986434 6.780194 7.569539 6.908665 6.036802 20 C 5.075960 5.956340 6.897348 6.010835 5.259576 21 C 5.650296 6.430776 7.500221 6.233561 6.076539 22 H 1.079926 2.050258 3.210342 2.328745 2.135818 23 H 9.101612 8.114168 7.049905 8.535434 9.279388 24 H 8.859201 8.194090 7.109130 8.921143 8.670054 25 H 6.931183 6.541454 5.519814 7.486953 6.504525 26 H 5.073487 3.913533 2.879426 4.300202 5.548792 27 H 7.504847 6.309895 5.336783 6.496692 7.984511 28 H 7.541576 8.137348 9.234892 7.698740 8.127405 29 H 8.642718 9.208150 10.123047 8.934775 9.031096 30 H 7.989487 8.627192 9.335414 8.662996 8.074818 31 H 5.961860 6.774864 7.420631 7.077129 5.809942 32 H 5.344336 6.136659 7.294057 5.851928 5.883718 6 7 8 9 10 6 S 0.000000 7 S 2.885364 0.000000 8 Hg 2.435018 4.726316 0.000000 9 Hg 5.067933 2.464901 6.713010 0.000000 10 C 9.880192 7.374966 11.362631 4.915518 0.000000 11 C 9.393862 6.768678 11.083513 4.405619 1.396254 12 C 8.054867 5.395973 9.804431 3.096182 2.421722 13 C 7.122976 4.570743 8.687778 2.111637 2.804601 14 C 7.758766 5.433992 9.046300 3.039025 2.422334 15 C 9.141883 6.798969 10.420656 4.365624 1.396088 16 C 6.776421 8.907621 4.389884 10.524043 14.666513 17 C 7.352047 9.320267 4.918204 11.002177 15.187870 18 C 6.746628 8.547556 4.386922 10.332243 14.641683 19 C 5.374369 7.194906 3.068048 9.067027 13.512018 20 C 4.547156 6.644540 2.112929 8.473668 12.917035 21 C 5.411786 7.620159 3.072307 9.285646 13.539229 22 H 2.822694 3.814568 3.038073 4.829548 8.942395 23 H 10.955222 8.461794 12.414729 6.002333 1.086909 24 H 10.164560 7.505156 11.956608 5.249986 2.157733 25 H 7.881347 5.183886 9.790970 3.199185 3.399608 26 H 7.327052 5.248860 8.383652 3.094625 3.402546 27 H 9.746523 7.553491 10.842887 5.189896 2.157644 28 H 7.531140 9.707375 5.224535 11.225046 15.227271 29 H 8.438632 10.375100 6.004868 12.014585 16.112651 30 H 7.483324 9.112689 5.220085 10.903221 15.184846 31 H 5.165850 6.745140 3.149769 8.695466 13.210573 32 H 5.235449 7.533290 3.157478 9.098329 13.260409 11 12 13 14 15 11 C 0.000000 12 C 1.397638 0.000000 13 C 2.427017 1.402142 0.000000 14 C 2.794672 2.422467 1.402999 0.000000 15 C 2.416428 2.793693 2.427091 1.397887 0.000000 16 C 14.677709 13.532289 12.255972 12.246477 13.504589 17 C 15.174185 14.015767 12.757638 12.778031 14.042057 18 C 14.544981 13.351333 12.145330 12.265505 13.557859 19 C 13.344927 12.116224 10.943416 11.151394 12.477905 20 C 12.770958 11.546751 10.347694 10.532115 11.863978 21 C 13.489993 12.315963 11.066562 11.130678 12.420153 22 H 8.852410 7.710843 6.481085 6.607100 7.912026 23 H 2.156682 3.406566 3.891510 3.407238 2.156823 24 H 1.087202 2.154192 3.409732 3.881869 3.403092 25 H 2.147629 1.086547 2.168265 3.413480 3.880121 26 H 3.881361 3.411795 2.166404 1.086747 2.151647 27 H 3.403123 3.880806 3.409638 2.153742 1.087120 28 H 15.299446 14.190506 12.891149 12.808970 14.030947 29 H 16.139871 15.003847 13.731433 13.703370 14.941904 30 H 15.072171 13.882028 12.703447 12.841544 14.122346 31 H 12.968017 11.715735 10.604662 10.905091 12.242660 32 H 13.233516 12.082118 10.830658 10.867414 12.137516 16 17 18 19 20 16 C 0.000000 17 C 1.396004 0.000000 18 C 2.416335 1.395994 0.000000 19 C 2.793547 2.421277 1.397456 0.000000 20 C 2.427784 2.805282 2.427916 1.402875 0.000000 21 C 1.397502 2.421394 2.793695 2.421589 1.402746 22 H 6.163759 6.991513 6.746042 5.593736 4.509549 23 H 15.636209 16.162458 15.637371 14.531052 13.937279 24 H 15.654550 16.139182 15.475450 14.253051 13.695097 25 H 13.716300 14.173881 13.446798 12.166240 11.622892 26 H 11.354051 11.901306 11.449804 10.386326 9.748818 27 H 13.644667 14.197090 13.786814 12.777648 12.155497 28 H 1.086904 2.157558 3.402865 3.880443 3.409972 29 H 2.156307 1.086665 2.156305 3.405960 3.891947 30 H 3.402902 2.157594 1.086923 2.153522 3.410137 31 H 3.880125 3.398662 2.146554 1.086721 2.169738 32 H 2.146506 3.398698 3.880272 3.413563 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.874239 0.000000 23 H 14.530059 9.945335 0.000000 24 H 14.447929 9.800655 2.486548 0.000000 25 H 12.464259 7.920166 4.294508 2.464970 0.000000 26 H 10.280726 5.872136 4.298389 4.968563 4.320101 27 H 12.624108 8.244493 2.486990 4.303550 4.967241 28 H 2.153517 6.690551 16.172844 16.293344 14.417466 29 H 3.406055 8.010390 17.070236 17.115593 15.186058 30 H 3.880610 7.625767 16.175044 15.985887 13.958128 31 H 3.413453 5.753980 14.240884 13.837800 11.704881 32 H 1.086724 4.434182 14.239250 14.194294 12.252223 26 27 28 29 30 26 H 0.000000 27 H 2.469921 0.000000 28 H 11.884078 14.113969 0.000000 29 H 12.803032 15.053950 2.486568 0.000000 30 H 12.046782 14.358099 4.303308 2.486624 0.000000 31 H 10.207684 12.605929 4.967028 4.293155 2.462691 32 H 10.015149 12.326756 2.462540 4.293131 4.967194 31 32 31 H 0.000000 32 H 4.324050 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236465 0.488824 -0.920467 2 7 0 -0.607861 1.604086 -0.704598 3 8 0 -1.652661 1.520918 -0.013838 4 8 0 -0.246771 2.668996 -1.215697 5 6 0 0.130677 -0.796516 -0.446802 6 16 0 1.490300 -1.912831 -0.802568 7 16 0 -1.105312 -1.656955 0.431389 8 80 0 3.445012 -0.572439 -0.244213 9 80 0 -3.249161 -0.455001 0.244419 10 6 0 -7.702005 1.614760 0.019514 11 6 0 -7.600387 0.233460 0.196171 12 6 0 -6.344263 -0.375599 0.263932 13 6 0 -5.179226 0.397066 0.155863 14 6 0 -5.285994 1.784628 -0.022125 15 6 0 -6.544982 2.388343 -0.089701 16 6 0 6.954007 2.064663 -0.305255 17 6 0 7.449440 1.998495 0.998200 18 6 0 6.806397 1.201250 1.946723 19 6 0 5.668977 0.469766 1.594457 20 6 0 5.166775 0.531582 0.286011 21 6 0 5.817132 1.334684 -0.662545 22 1 0 1.059365 0.772003 -1.559907 23 1 0 -8.679823 2.086402 -0.033393 24 1 0 -8.498384 -0.373466 0.281333 25 1 0 -6.285049 -1.451915 0.400398 26 1 0 -4.393450 2.398421 -0.109542 27 1 0 -6.618478 3.464157 -0.227729 28 1 0 7.450111 2.684869 -1.047270 29 1 0 8.333479 2.566995 1.274106 30 1 0 7.187428 1.146865 2.963216 31 1 0 5.182303 -0.143764 2.347911 32 1 0 5.447026 1.400863 -1.682158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4829264 0.0444668 0.0421633 Leave Link 202 at Sat Feb 16 20:37:42 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8323737781 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 20:37:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15933. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 20:37:51 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 20:37:53 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.8256169911 Leave Link 401 at Sat Feb 16 20:38:16 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14013612276 DIIS: error= 9.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14013612276 IErMin= 1 ErrMin= 9.75D-04 ErrMax= 9.75D-04 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=2.27D-03 OVMax= 6.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.29D-05 CP: 1.00D+00 E= -1849.14045242077 Delta-E= -0.000316298008 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045242077 IErMin= 2 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.883D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.881D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.46D-06 MaxDP=2.64D-04 DE=-3.16D-04 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.78D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045751017 Delta-E= -0.000005089395 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045751017 IErMin= 3 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.322D+00 0.707D+00 Coeff: -0.298D-01 0.322D+00 0.707D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=1.71D-04 DE=-5.09D-06 OVMax= 3.78D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 1.13D+00 6.80D-01 E= -1849.14045748815 Delta-E= 0.000000022012 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1849.14045751017 IErMin= 3 ErrMin= 3.41D-05 ErrMax= 3.95D-05 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.134D+00 0.517D+00 0.363D+00 Coeff: -0.136D-01 0.134D+00 0.517D+00 0.363D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.40D-04 DE= 2.20D-08 OVMax= 2.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.13D+00 7.95D-01 5.26D-01 E= -1849.14045781303 Delta-E= -0.000000324874 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045781303 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.111D-02 0.163D+00 0.250D+00 0.587D+00 Coeff: -0.122D-02 0.111D-02 0.163D+00 0.250D+00 0.587D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=3.95D-05 DE=-3.25D-07 OVMax= 8.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.06D-07 CP: 1.00D+00 1.13D+00 8.39D-01 5.40D-01 6.60D-01 E= -1849.14045783360 Delta-E= -0.000000020569 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045783360 IErMin= 6 ErrMin= 4.67D-06 ErrMax= 4.67D-06 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.197D-01 0.376D-01 0.125D+00 0.422D+00 0.434D+00 Coeff: 0.114D-02-0.197D-01 0.376D-01 0.125D+00 0.422D+00 0.434D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=2.27D-05 DE=-2.06D-08 OVMax= 3.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.13D+00 8.32D-01 5.84D-01 6.71D-01 CP: 4.22D-01 E= -1849.14045784393 Delta-E= -0.000000010333 Rises=F Damp=F DIIS: error= 9.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045784393 IErMin= 7 ErrMin= 9.95D-07 ErrMax= 9.95D-07 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-03-0.118D-01 0.110D-01 0.579D-01 0.214D+00 0.263D+00 Coeff-Com: 0.466D+00 Coeff: 0.759D-03-0.118D-01 0.110D-01 0.579D-01 0.214D+00 0.263D+00 Coeff: 0.466D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=4.58D-06 DE=-1.03D-08 OVMax= 6.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.13D+00 8.31D-01 5.84D-01 6.91D-01 CP: 4.36D-01 4.44D-01 E= -1849.14045784461 Delta-E= -0.000000000679 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045784461 IErMin= 8 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 4.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03-0.499D-02 0.275D-02 0.220D-01 0.857D-01 0.113D+00 Coeff-Com: 0.265D+00 0.516D+00 Coeff: 0.332D-03-0.499D-02 0.275D-02 0.220D-01 0.857D-01 0.113D+00 Coeff: 0.265D+00 0.516D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=1.34D-06 DE=-6.79D-10 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.13D+00 8.31D-01 5.84D-01 6.91D-01 CP: 4.42D-01 4.81D-01 7.04D-01 E= -1849.14045784479 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1849.14045784479 IErMin= 9 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.307D-03-0.106D-02-0.102D-03 0.318D-02 0.928D-02 Coeff-Com: 0.567D-01 0.306D+00 0.626D+00 Coeff: 0.287D-04-0.307D-03-0.106D-02-0.102D-03 0.318D-02 0.928D-02 Coeff: 0.567D-01 0.306D+00 0.626D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=4.98D-07 DE=-1.81D-10 OVMax= 7.89D-07 SCF Done: E(RB+HF-LYP) = -1849.14045784 A.U. after 9 cycles Convg = 0.9900D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709123074D+03 PE=-8.398795568065D+03 EE= 2.850113613368D+03 Leave Link 502 at Sat Feb 16 20:48:22 2008, MaxMem= 222822400 cpu: 604.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15933. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 20:48:31 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 20:48:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 20:53:37 2008, MaxMem= 222822400 cpu: 302.0 (Enter D:\g03w\l716.exe) Dipole = 1.05150223D+00-1.68509118D-01 2.30616152D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012769 -0.000010392 -0.000011906 2 7 0.000007848 0.000012791 0.000025585 3 8 -0.000002974 0.000005427 -0.000001540 4 8 -0.000009849 -0.000013141 -0.000015101 5 6 -0.000011944 -0.000000093 -0.000014860 6 16 0.000002806 -0.000011806 0.000043362 7 16 0.000005234 -0.000001746 -0.000003037 8 80 -0.000000251 0.000014482 -0.000038217 9 80 -0.000003755 0.000005792 0.000022125 10 6 -0.000000965 -0.000001500 -0.000011192 11 6 -0.000000243 0.000001277 0.000008848 12 6 -0.000000981 -0.000000778 -0.000014161 13 6 -0.000000483 -0.000003513 -0.000008818 14 6 0.000001151 0.000001251 0.000008446 15 6 0.000000139 0.000001421 0.000003379 16 6 0.000002495 -0.000005115 -0.000005142 17 6 0.000003867 -0.000004492 -0.000001419 18 6 0.000000985 0.000002392 -0.000000294 19 6 0.000003371 -0.000003736 0.000002270 20 6 -0.000003573 -0.000004663 0.000014209 21 6 -0.000008715 0.000014479 0.000006551 22 1 0.000003475 -0.000003623 0.000001904 23 1 -0.000000538 0.000000967 0.000004687 24 1 -0.000000714 -0.000001267 -0.000006313 25 1 0.000000440 0.000000820 0.000012542 26 1 0.000000513 -0.000000963 -0.000011794 27 1 0.000000108 -0.000000249 -0.000007015 28 1 0.000001603 -0.000002879 -0.000003533 29 1 -0.000003939 0.000008269 -0.000000232 30 1 0.000000183 0.000004367 0.000000332 31 1 0.000002260 0.000000079 0.000001269 32 1 -0.000000322 -0.000003859 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043362 RMS 0.000009324 Leave Link 716 at Sat Feb 16 20:53:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049419 RMS 0.000006263 Search for a local minimum. Step number 164 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111112113114115 116117118119120 121122123124125 126127128129130 131132133134135 136137138139140 141142143144145 146147148149150 151152153154155 156157158159160 161162163164 10 Eigenvalues --- 0.00024 0.00097 0.00162 0.00346 0.00496 Eigenvalues --- 0.00557 0.01487 0.01684 0.01731 0.01922 Eigenvalues --- 0.01988 0.02061 0.02074 0.02088 0.02099 Eigenvalues --- 0.02116 0.02123 0.02128 0.02133 0.02135 Eigenvalues --- 0.02136 0.02142 0.02205 0.02252 0.02566 Eigenvalues --- 0.02729 0.03602 0.03893 0.05526 0.07157 Eigenvalues --- 0.11785 0.13565 0.14707 0.14767 0.14896 Eigenvalues --- 0.15898 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16029 0.16044 Eigenvalues --- 0.16215 0.17503 0.20101 0.21981 0.22001 Eigenvalues --- 0.22002 0.22011 0.22284 0.23479 0.23494 Eigenvalues --- 0.23692 0.24473 0.24929 0.25152 0.25641 Eigenvalues --- 0.26238 0.29287 0.32145 0.35139 0.35149 Eigenvalues --- 0.35173 0.35179 0.35187 0.35196 0.35200 Eigenvalues --- 0.35212 0.35224 0.35250 0.36164 0.41627 Eigenvalues --- 0.41676 0.41812 0.41903 0.42719 0.45303 Eigenvalues --- 0.45363 0.45817 0.45921 0.46073 0.46213 Eigenvalues --- 0.46225 0.46291 0.50756 0.78465 0.89026 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.31240470D-06. Quartic linear search produced a step of -0.85934. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.00937492 RMS(Int)= 0.00002501 Iteration 2 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00002 0.00001 2.67469 R2 2.59633 0.00000 0.00000 0.00001 0.00001 2.59634 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37210 0.00000 0.00000 -0.00001 -0.00001 2.37208 R5 2.33413 -0.00001 0.00000 0.00001 0.00000 2.33413 R6 4.82519 0.00000 -0.00001 0.00030 0.00029 4.82548 R7 3.39168 0.00000 0.00001 -0.00005 -0.00005 3.39163 R8 3.29444 0.00000 0.00000 -0.00001 -0.00001 3.29443 R9 4.60152 0.00000 0.00000 0.00003 0.00002 4.60154 R10 4.65799 0.00001 -0.00001 0.00003 0.00002 4.65801 R11 3.99286 0.00000 0.00000 0.00000 0.00000 3.99286 R12 3.99042 0.00000 0.00000 0.00002 0.00002 3.99044 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64116 R17 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R18 2.64966 0.00000 0.00000 0.00000 0.00000 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65128 0.00000 0.00000 0.00000 0.00000 2.65129 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64163 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63806 0.00000 0.00000 0.00001 0.00001 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63805 0.00000 0.00000 0.00000 0.00000 2.63804 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65105 0.00000 0.00000 0.00001 0.00001 2.65106 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65081 0.00000 0.00000 -0.00001 -0.00001 2.65079 R34 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05360 A1 2.26354 0.00000 0.00000 -0.00006 -0.00006 2.26347 A2 1.91585 0.00000 0.00000 0.00005 0.00005 1.91590 A3 2.10380 0.00000 0.00000 0.00002 0.00002 2.10382 A4 2.12733 0.00001 0.00000 -0.00004 -0.00005 2.12728 A5 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 A6 2.12722 0.00000 0.00000 0.00004 0.00004 2.12726 A7 2.24894 -0.00001 0.00007 -0.00049 -0.00042 2.24852 A8 2.04340 -0.00001 0.00000 -0.00002 -0.00003 2.04338 A9 2.33228 0.00000 0.00000 -0.00006 -0.00006 2.33222 A10 1.90704 0.00001 0.00000 0.00008 0.00008 1.90713 A11 1.79290 -0.00001 0.00001 -0.00018 -0.00017 1.79273 A12 1.91532 0.00000 0.00003 0.00009 0.00012 1.91544 A13 1.41133 0.00000 0.00000 -0.00016 -0.00016 1.41118 A14 1.82863 -0.00001 -0.00006 -0.00048 -0.00056 1.82808 A15 3.04063 0.00000 0.00000 0.00010 0.00008 3.04071 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09181 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 -0.00001 -0.00001 2.09773 A23 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 A24 2.10630 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13396 0.00000 0.00001 0.00009 0.00010 2.13406 A26 2.06456 0.00000 -0.00001 -0.00010 -0.00011 2.06445 A27 2.08466 0.00000 0.00000 0.00001 0.00002 2.08467 A28 2.09647 0.00000 0.00000 -0.00001 -0.00001 2.09646 A29 2.10167 0.00000 0.00000 0.00001 0.00001 2.10168 A30 2.08504 0.00000 0.00000 0.00001 0.00001 2.08505 A31 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08795 0.00000 0.00000 0.00000 -0.00001 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 0.00000 0.00001 0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09553 A39 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A40 2.09737 0.00000 0.00000 -0.00001 -0.00001 2.09736 A41 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07745 0.00000 0.00000 -0.00001 -0.00001 2.07744 A45 2.10740 0.00000 0.00000 0.00001 0.00001 2.10740 A46 2.09756 -0.00001 0.00002 -0.00021 -0.00019 2.09736 A47 2.10279 0.00001 -0.00002 0.00021 0.00019 2.10298 A48 2.08283 0.00000 0.00000 0.00001 0.00001 2.08284 A49 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09825 A50 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07729 A51 2.10763 0.00000 0.00000 0.00001 0.00001 2.10765 A52 3.16387 0.00000 0.00001 -0.00014 -0.00012 3.16374 A53 3.08347 -0.00005 0.00016 -0.00163 -0.00147 3.08199 D1 -0.02636 0.00000 -0.00003 0.00103 0.00099 -0.02537 D2 3.09481 0.00001 -0.00004 0.00097 0.00093 3.09574 D3 3.11551 0.00000 -0.00002 0.00081 0.00079 3.11629 D4 -0.04650 0.00001 -0.00003 0.00075 0.00072 -0.04578 D5 -3.03834 0.00000 -0.00002 0.00037 0.00035 -3.03800 D6 0.14010 0.00000 -0.00002 0.00041 0.00040 0.14049 D7 0.10294 0.00000 -0.00003 0.00060 0.00057 0.10352 D8 -3.00180 0.00000 -0.00003 0.00065 0.00062 -3.00118 D9 -0.58096 0.00000 0.00012 -0.00184 -0.00171 -0.58267 D10 2.58221 -0.00001 0.00013 -0.00178 -0.00165 2.58056 D11 0.77319 0.00000 -0.00014 0.00123 0.00109 0.77428 D12 -2.39165 0.00000 -0.00042 -0.00112 -0.00153 -2.39318 D13 0.81132 0.00000 0.00007 0.00011 0.00019 0.81151 D14 -2.35852 0.00000 0.00007 0.00008 0.00015 -2.35838 D15 0.31187 0.00000 -0.00005 -0.00056 -0.00061 0.31126 D16 -2.79497 0.00000 -0.00004 -0.00052 -0.00056 -2.79553 D17 1.57186 0.00003 -0.00130 0.01585 0.01454 1.58640 D18 -1.58168 0.00003 -0.00134 0.01629 0.01495 -1.56673 D19 -0.48403 0.00000 0.00009 -0.00012 -0.00003 -0.48407 D20 2.88247 -0.00001 0.00277 0.02327 0.02604 2.90851 D21 -3.13961 0.00000 0.00006 -0.00245 -0.00239 3.14118 D22 0.00589 0.00000 0.00000 -0.00288 -0.00287 0.00301 D23 -0.22775 0.00000 -0.00269 -0.02632 -0.02901 -0.25675 D24 2.91775 0.00000 -0.00274 -0.02675 -0.02948 2.88826 D25 0.00010 0.00000 0.00000 0.00006 0.00006 0.00016 D26 -3.14113 0.00000 -0.00001 0.00013 0.00012 -3.14100 D27 3.14109 0.00000 -0.00001 0.00012 0.00010 3.14119 D28 -0.00014 0.00000 -0.00002 0.00018 0.00017 0.00003 D29 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00053 D30 3.14118 0.00000 0.00000 -0.00008 -0.00008 3.14110 D31 -3.14152 0.00000 0.00001 -0.00004 -0.00004 -3.14156 D32 0.00019 0.00000 0.00001 -0.00013 -0.00012 0.00007 D33 0.00079 0.00000 0.00001 -0.00001 -0.00001 0.00079 D34 -3.14018 0.00000 0.00002 -0.00013 -0.00011 -3.14029 D35 -3.14116 0.00000 0.00001 -0.00008 -0.00007 -3.14123 D36 0.00105 -0.00001 0.00002 -0.00020 -0.00018 0.00087 D37 -3.13889 0.00000 -0.00006 -0.00054 -0.00059 -3.13949 D38 -0.00125 0.00000 0.00000 -0.00011 -0.00011 -0.00136 D39 0.00207 0.00000 -0.00006 -0.00042 -0.00048 0.00159 D40 3.13971 0.00000 -0.00001 0.00001 0.00000 3.13971 D41 3.13862 0.00000 0.00005 0.00059 0.00064 3.13926 D42 -0.00187 0.00000 0.00004 0.00078 0.00082 -0.00105 D43 0.00082 0.00000 0.00000 0.00018 0.00018 0.00099 D44 -3.13968 0.00000 -0.00001 0.00037 0.00036 -3.13932 D45 0.00007 0.00000 0.00000 -0.00013 -0.00012 -0.00005 D46 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14151 D47 3.14058 0.00000 0.00001 -0.00032 -0.00031 3.14027 D48 -0.00114 0.00000 0.00001 -0.00023 -0.00022 -0.00135 D49 -0.00057 0.00000 -0.00001 0.00006 0.00006 -0.00051 D50 -3.14141 0.00000 -0.00001 0.00011 0.00010 -3.14131 D51 3.14018 0.00000 0.00000 0.00002 0.00002 3.14020 D52 -0.00066 0.00000 -0.00001 0.00007 0.00006 -0.00060 D53 0.00033 0.00000 0.00001 -0.00005 -0.00004 0.00028 D54 3.14046 0.00000 0.00001 -0.00004 -0.00004 3.14043 D55 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00019 0.00000 0.00000 -0.00005 -0.00004 0.00015 D58 -3.14061 0.00000 0.00001 -0.00005 -0.00004 -3.14065 D59 3.14104 0.00000 0.00001 -0.00009 -0.00008 3.14095 D60 0.00024 0.00000 0.00001 -0.00010 -0.00009 0.00015 D61 0.00042 0.00000 0.00000 0.00001 0.00001 0.00044 D62 -3.14017 0.00000 0.00000 0.00002 0.00002 -3.14015 D63 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D64 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D65 -3.13979 0.00000 -0.00001 0.00009 0.00008 -3.13971 D66 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D67 0.00079 0.00000 -0.00001 0.00008 0.00007 0.00086 D68 3.13992 0.00000 0.00000 -0.00001 -0.00001 3.13991 D69 3.13940 0.00000 0.00001 -0.00007 -0.00006 3.13934 D70 -0.00071 0.00000 0.00001 -0.00007 -0.00007 -0.00078 D71 0.00029 0.00000 0.00000 0.00002 0.00002 0.00030 D72 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.035389 0.001800 NO RMS Displacement 0.009388 0.001200 NO Predicted change in Energy=-4.516280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 20:53:42 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237371 0.483533 -0.925165 2 7 0 -0.607121 1.599476 -0.713465 3 8 0 -1.651486 1.518873 -0.021753 4 8 0 -0.246573 2.662357 -1.229156 5 6 0 0.131548 -0.800096 -0.446875 6 16 0 1.491561 -1.917412 -0.797849 7 16 0 -1.104850 -1.657480 0.433714 8 80 0 3.445452 -0.574435 -0.242785 9 80 0 -3.248583 -0.455987 0.242360 10 6 0 -7.699499 1.618543 0.023317 11 6 0 -7.599210 0.236933 0.198307 12 6 0 -6.343681 -0.373572 0.264099 13 6 0 -5.177918 0.397954 0.155711 14 6 0 -5.283344 1.785816 -0.020739 15 6 0 -6.541746 2.390981 -0.086270 16 6 0 6.943766 2.077030 -0.302031 17 6 0 7.447609 2.000970 0.997659 18 6 0 6.813670 1.192556 1.942849 19 6 0 5.676929 0.459811 1.591012 20 6 0 5.166284 0.531564 0.286341 21 6 0 5.807522 1.345850 -0.658874 22 1 0 1.060278 0.764405 -1.565613 23 1 0 -8.676855 2.091319 -0.027964 24 1 0 -8.497781 -0.369119 0.283636 25 1 0 -6.285491 -1.450092 0.399393 26 1 0 -4.390224 2.398690 -0.108710 27 1 0 -6.614211 3.467021 -0.223081 28 1 0 7.432779 2.705935 -1.041426 29 1 0 8.331088 2.570495 1.273245 30 1 0 7.201291 1.130402 2.956402 31 1 0 5.197395 -0.162484 2.341853 32 1 0 5.430768 1.419868 -1.675505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415385 0.000000 3 O 2.335779 1.255253 0.000000 4 O 2.252529 1.235171 2.176961 0.000000 5 C 1.373922 2.524807 2.955935 3.569807 0.000000 6 S 2.711778 4.096351 4.721135 4.917461 1.794774 7 S 2.869154 3.488770 3.255069 4.707735 1.743337 8 Hg 3.446262 4.622854 5.514487 5.008074 3.327842 9 Hg 3.794429 3.480783 2.553536 4.571815 3.466806 10 C 8.073523 7.130570 6.049002 7.629177 8.209518 11 C 7.920543 7.181724 6.088285 7.872839 7.826641 12 C 6.742346 6.144646 5.067519 6.972904 6.528093 13 C 5.522769 4.805342 3.704548 5.600316 5.476209 14 C 5.743886 4.730925 3.641655 5.253347 6.015778 15 C 7.092146 6.019936 4.967835 6.403830 7.405799 16 C 6.921218 7.577152 8.617915 7.273455 7.396293 17 C 7.614945 8.244259 9.168704 8.037199 7.966015 18 C 7.209433 7.892385 8.696264 7.878386 7.371038 19 C 5.993371 6.789605 7.578145 6.920436 6.040828 20 C 5.075848 5.955859 6.895773 6.011326 5.259230 21 C 5.642790 6.419887 7.488168 6.221775 6.071796 22 H 1.079926 2.050298 3.210357 2.328795 2.135832 23 H 9.102383 8.113719 7.048656 8.534554 9.280287 24 H 8.859520 8.193418 7.108413 8.919687 8.670912 25 H 6.931168 6.540810 5.519612 7.485515 6.505156 26 H 5.074353 3.913609 2.877903 4.300553 5.549145 27 H 7.505884 6.309780 5.335209 6.496651 7.985213 28 H 7.531698 8.122303 9.218064 7.681770 8.121189 29 H 8.642723 9.207686 10.121004 8.935700 9.030623 30 H 7.998824 8.640559 9.348368 8.679659 8.080247 31 H 5.974326 6.792046 7.437793 7.097086 5.817763 32 H 5.330207 6.116690 7.273447 5.828826 5.875330 6 7 8 9 10 6 S 0.000000 7 S 2.885422 0.000000 8 Hg 2.435030 4.726085 0.000000 9 Hg 5.068211 2.464912 6.712637 0.000000 10 C 9.881947 7.374967 11.361773 4.915517 0.000000 11 C 9.395512 6.769116 11.083205 4.405682 1.396254 12 C 8.056190 5.396530 9.804305 3.096271 2.421722 13 C 7.124054 4.570774 8.687166 2.111648 2.804591 14 C 7.759970 5.433472 9.044997 3.038939 2.422339 15 C 9.143447 6.798548 10.419324 4.365564 1.396088 16 C 6.777016 8.903264 4.389986 10.516488 14.654053 17 C 7.352012 9.319165 4.918198 11.000710 15.183229 18 C 6.745975 8.550038 4.386815 10.337229 14.645755 19 C 5.373560 7.198249 3.067893 9.073164 13.517735 20 C 4.547147 6.643851 2.112930 8.472732 12.914298 21 C 5.412551 7.615420 3.072458 9.277493 13.526986 22 H 2.822696 3.814527 3.038325 4.829535 8.943598 23 H 10.957159 8.461791 12.413812 6.002331 1.086910 24 H 10.166306 7.505853 11.956592 5.250079 2.157735 25 H 7.882532 5.184904 9.791344 3.199330 3.399613 26 H 7.327963 5.247897 8.381841 3.094475 3.402552 27 H 9.748129 7.552810 10.841152 5.189805 2.157645 28 H 7.532114 9.700852 5.224695 11.213266 15.208613 29 H 8.438595 10.373886 6.004863 12.012956 16.107397 30 H 7.482286 9.117468 5.219923 10.912494 15.194566 31 H 5.164369 6.752355 3.149502 8.707960 13.224127 32 H 5.236895 7.525502 3.157754 9.084502 13.241200 11 12 13 14 15 11 C 0.000000 12 C 1.397640 0.000000 13 C 2.427013 1.402142 0.000000 14 C 2.794683 2.422478 1.403000 0.000000 15 C 2.416431 2.793696 2.427084 1.397890 0.000000 16 C 14.667462 13.523395 12.245982 12.233812 13.490892 17 C 15.170944 14.013430 12.754704 12.773433 14.036704 18 C 14.549493 13.356154 12.150039 12.269694 13.561737 19 C 13.350849 12.122305 10.949504 11.157223 12.483538 20 C 12.769197 11.545522 10.345890 10.529111 11.860618 21 C 13.479796 12.306910 11.056308 11.117918 12.406635 22 H 8.853043 7.711125 6.481693 6.608439 7.913595 23 H 2.156679 3.406565 3.891501 3.407243 2.156824 24 H 1.087203 2.154193 3.409729 3.881880 3.403095 25 H 2.147637 1.086548 2.168264 3.413488 3.880126 26 H 3.881371 3.411805 2.166409 1.086746 2.151653 27 H 3.403125 3.880809 3.409632 2.153741 1.087120 28 H 15.283769 14.176692 12.875931 12.790160 14.010670 29 H 16.136152 15.001158 13.728149 13.698280 14.935920 30 H 15.081784 13.891606 12.713190 12.851423 14.132162 31 H 12.981041 11.728515 10.617930 10.918956 12.256566 32 H 13.217066 12.067152 10.813968 10.847321 12.116511 16 17 18 19 20 16 C 0.000000 17 C 1.396007 0.000000 18 C 2.416342 1.395993 0.000000 19 C 2.793544 2.421270 1.397457 0.000000 20 C 2.427774 2.805275 2.427922 1.402880 0.000000 21 C 1.397502 2.421398 2.793706 2.421591 1.402740 22 H 6.159144 6.992671 6.752343 5.600940 4.510348 23 H 15.623032 16.157302 15.641236 14.536644 13.934279 24 H 15.645064 16.136375 15.480063 14.258989 13.693718 25 H 13.709333 14.172712 13.451909 12.172394 11.622517 26 H 11.340202 11.896071 11.453860 10.392106 9.745208 27 H 13.629272 14.190640 13.790302 12.783050 12.151399 28 H 1.086904 2.157559 3.402868 3.880440 3.409964 29 H 2.156308 1.086666 2.156303 3.405954 3.891940 30 H 3.402912 2.157600 1.086924 2.153524 3.410144 31 H 3.880123 3.398655 2.146551 1.086723 2.169746 32 H 2.146498 3.398696 3.880280 3.413567 2.169764 21 22 23 24 25 21 C 0.000000 22 H 4.867913 0.000000 23 H 14.517264 9.946700 0.000000 24 H 14.438530 9.801076 2.486547 0.000000 25 H 12.457053 7.919947 4.294513 2.464981 0.000000 26 H 10.266702 5.873791 4.298396 4.968574 4.320107 27 H 12.609073 8.246472 2.486992 4.303553 4.967245 28 H 2.153518 6.682296 16.153178 16.278651 14.406229 29 H 3.406057 8.011601 17.064375 17.112320 15.184634 30 H 3.880623 7.635091 16.184726 15.995409 13.967481 31 H 3.413457 5.765687 14.254490 13.850516 11.716985 32 H 1.086721 4.420734 14.219363 14.178970 12.239796 26 27 28 29 30 26 H 0.000000 27 H 2.469925 0.000000 28 H 11.863716 14.091375 0.000000 29 H 12.797308 15.046751 2.486565 0.000000 30 H 12.056811 14.367916 4.303315 2.486629 0.000000 31 H 10.221904 12.620073 4.967026 4.293149 2.462687 32 H 9.993239 12.303735 2.462534 4.293126 4.967203 31 32 31 H 0.000000 32 H 4.324057 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236598 0.486671 -0.923708 2 7 0 -0.608040 1.602009 -0.709421 3 8 0 -1.652276 1.519718 -0.017712 4 8 0 -0.247752 2.666078 -1.222839 5 6 0 0.131063 -0.798022 -0.448219 6 16 0 1.491199 -1.914344 -0.801869 7 16 0 -1.105048 -1.657537 0.430694 8 80 0 3.444964 -0.572269 -0.244186 9 80 0 -3.249008 -0.455976 0.242333 10 6 0 -7.700298 1.618304 0.028584 11 6 0 -7.599755 0.236330 0.200526 12 6 0 -6.344116 -0.374113 0.264769 13 6 0 -5.178497 0.397838 0.157879 14 6 0 -5.284178 1.786067 -0.015508 15 6 0 -6.542689 2.391169 -0.079501 16 6 0 6.942838 2.079889 -0.298199 17 6 0 7.446910 2.001061 1.001238 18 6 0 6.813261 1.190471 1.944758 19 6 0 5.676580 0.458315 1.591503 20 6 0 5.165706 0.532847 0.287079 21 6 0 5.806653 1.349309 -0.656455 22 1 0 1.059352 0.769081 -1.563676 23 1 0 -8.677740 2.091032 -0.021497 24 1 0 -8.498214 -0.370054 0.284675 25 1 0 -6.285728 -1.450918 0.397692 26 1 0 -4.391172 2.399278 -0.102284 27 1 0 -6.615352 3.467495 -0.213939 28 1 0 7.431625 2.710495 -1.036293 29 1 0 8.330343 2.570123 1.277926 30 1 0 7.201061 1.126157 2.958107 31 1 0 5.197273 -0.165704 2.341057 32 1 0 5.429717 1.425495 -1.672859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4823042 0.0444806 0.0421699 Leave Link 202 at Sat Feb 16 20:53:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8862296231 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 20:53:46 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15935. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 20:53:53 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 20:53:55 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.7998187654 Leave Link 401 at Sat Feb 16 20:54:18 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14013020536 DIIS: error= 9.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14013020536 IErMin= 1 ErrMin= 9.89D-04 ErrMax= 9.89D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.31D-05 MaxDP=2.40D-03 OVMax= 6.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.31D-05 CP: 1.00D+00 E= -1849.14045155589 Delta-E= -0.000321350525 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045155589 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.895D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.894D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.19D-06 MaxDP=2.79D-04 DE=-3.21D-04 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.11D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045689086 Delta-E= -0.000005334979 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045689086 IErMin= 3 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-01 0.235D+00 0.788D+00 Coeff: -0.228D-01 0.235D+00 0.788D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=6.91D-05 DE=-5.33D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.13D+00 8.72D-01 E= -1849.14045701341 Delta-E= -0.000000122545 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1849.14045701341 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.477D-01 0.338D+00 0.620D+00 Coeff: -0.576D-02 0.477D-01 0.338D+00 0.620D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=6.61D-05 DE=-1.23D-07 OVMax= 1.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.62D-07 CP: 1.00D+00 1.13D+00 9.26D-01 7.47D-01 E= -1849.14045701165 Delta-E= 0.000000001761 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1849.14045701341 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.254D-01 0.670D-01 0.534D+00 0.423D+00 Coeff: 0.138D-02-0.254D-01 0.670D-01 0.534D+00 0.423D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=4.61D-05 DE= 1.76D-09 OVMax= 7.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.43D-07 CP: 1.00D+00 1.14D+00 9.40D-01 8.23D-01 4.47D-01 E= -1849.14045704883 Delta-E= -0.000000037178 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045704883 IErMin= 6 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.208D-01 0.269D-01 0.343D+00 0.301D+00 0.348D+00 Coeff: 0.131D-02-0.208D-01 0.269D-01 0.343D+00 0.301D+00 0.348D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=8.47D-06 DE=-3.72D-08 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 1.14D+00 9.39D-01 8.39D-01 4.42D-01 CP: 3.85D-01 E= -1849.14045705200 Delta-E= -0.000000003171 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045705200 IErMin= 7 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.816D-02 0.673D-02 0.125D+00 0.114D+00 0.178D+00 Coeff-Com: 0.583D+00 Coeff: 0.536D-03-0.816D-02 0.673D-02 0.125D+00 0.114D+00 0.178D+00 Coeff: 0.583D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=2.08D-06 DE=-3.17D-09 OVMax= 2.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.14D+00 9.39D-01 8.42D-01 4.45D-01 CP: 3.84D-01 6.63D-01 E= -1849.14045705212 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045705212 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 9.93D-12 BMatP= 6.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-04-0.101D-02-0.108D-02 0.124D-01 0.133D-01 0.402D-01 Coeff-Com: 0.307D+00 0.629D+00 Coeff: 0.777D-04-0.101D-02-0.108D-02 0.124D-01 0.133D-01 0.402D-01 Coeff: 0.307D+00 0.629D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.21D-06 DE=-1.21D-10 OVMax= 1.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.14D+00 9.39D-01 8.42D-01 4.45D-01 CP: 3.95D-01 7.62D-01 8.03D-01 E= -1849.14045705213 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1849.14045705213 IErMin= 9 ErrMin= 7.72D-08 ErrMax= 7.72D-08 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 9.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.383D-03-0.162D-02-0.791D-02-0.581D-02 0.428D-02 Coeff-Com: 0.128D+00 0.403D+00 0.480D+00 Coeff: -0.173D-04 0.383D-03-0.162D-02-0.791D-02-0.581D-02 0.428D-02 Coeff: 0.128D+00 0.403D+00 0.480D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=3.13D-07 DE=-1.59D-11 OVMax= 5.83D-07 SCF Done: E(RB+HF-LYP) = -1849.14045705 A.U. after 9 cycles Convg = 0.6387D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709086565D+03 PE=-8.398903305702D+03 EE= 2.850167532462D+03 Leave Link 502 at Sat Feb 16 21:04:18 2008, MaxMem= 222822400 cpu: 598.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15935. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 21:04:27 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 21:04:29 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 21:09:32 2008, MaxMem= 222822400 cpu: 301.0 (Enter D:\g03w\l716.exe) Dipole = 1.05108020D+00-1.67474369D-01 2.32772637D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007069 -0.000005086 -0.000005379 2 7 0.000002183 0.000006883 0.000011026 3 8 -0.000000140 0.000002034 -0.000000755 4 8 -0.000004612 -0.000008400 -0.000009059 5 6 -0.000006438 -0.000001493 -0.000009432 6 16 0.000001212 -0.000007973 0.000026188 7 16 -0.000001858 -0.000015075 -0.000036907 8 80 0.000000304 0.000007207 -0.000016988 9 80 0.000007777 0.000036084 0.000100191 10 6 -0.000000472 -0.000000597 -0.000006597 11 6 0.000000110 0.000000578 0.000004751 12 6 0.000000470 0.000000754 -0.000003017 13 6 -0.000006749 -0.000018781 -0.000052060 14 6 0.000000893 -0.000000835 0.000000191 15 6 0.000000563 0.000000398 -0.000000252 16 6 0.000000950 -0.000002985 -0.000003717 17 6 0.000001780 -0.000000817 -0.000002106 18 6 0.000000380 0.000002625 0.000000361 19 6 0.000002281 -0.000001183 0.000001005 20 6 -0.000001048 -0.000002893 0.000008005 21 6 -0.000005538 0.000006997 0.000003251 22 1 0.000001625 -0.000003766 0.000001221 23 1 -0.000000356 0.000000512 0.000000787 24 1 -0.000000509 -0.000000355 -0.000002230 25 1 0.000000040 0.000000921 0.000008509 26 1 -0.000000014 -0.000000700 -0.000007467 27 1 0.000000047 -0.000000362 -0.000006365 28 1 0.000001044 -0.000002765 -0.000003406 29 1 -0.000001916 0.000005319 -0.000001402 30 1 0.000000121 0.000004956 0.000000283 31 1 0.000001003 0.000002385 0.000002036 32 1 -0.000000199 -0.000003586 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100191 RMS 0.000013833 Leave Link 716 at Sat Feb 16 21:09:34 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022927 RMS 0.000003458 Search for a local minimum. Step number 165 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101 102103104105106 107108109110111 112113114115116 117118119120121 122123124125126 127128129130131 132133134135136 137138139140141 142143144145146 147148149150151 152153154155156 157158159160161 162163164165 10 Trust test=-1.88D+00 RLast= 4.95D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.87491. Iteration 1 RMS(Cart)= 0.00899394 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67469 0.00001 -0.00001 0.00000 -0.00001 2.67468 R2 2.59634 0.00000 -0.00001 0.00000 -0.00001 2.59633 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37208 0.00000 0.00001 0.00000 0.00001 2.37209 R5 2.33413 0.00000 -0.00001 0.00000 -0.00001 2.33413 R6 4.82548 0.00000 -0.00027 0.00000 -0.00027 4.82522 R7 3.39163 0.00000 0.00005 0.00000 0.00005 3.39168 R8 3.29443 0.00000 0.00001 0.00000 0.00001 3.29444 R9 4.60154 0.00000 -0.00002 0.00000 -0.00002 4.60152 R10 4.65801 0.00000 -0.00002 0.00000 -0.00002 4.65799 R11 3.99286 0.00000 0.00000 0.00000 0.00000 3.99286 R12 3.99044 0.00000 -0.00002 0.00000 -0.00002 3.99042 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64116 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05452 0.00000 0.00000 0.00000 0.00000 2.05451 R18 2.64966 0.00000 0.00000 0.00000 0.00000 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65129 0.00000 0.00000 0.00000 0.00000 2.65128 R21 2.64163 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 -0.00001 0.00000 -0.00001 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63804 0.00000 0.00000 0.00000 0.00000 2.63805 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65106 0.00000 -0.00001 0.00000 -0.00001 2.65105 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65079 0.00000 0.00001 0.00000 0.00001 2.65080 R34 2.05360 0.00000 0.00001 0.00000 0.00001 2.05361 A1 2.26347 0.00000 0.00006 0.00000 0.00006 2.26353 A2 1.91590 0.00000 -0.00004 0.00000 -0.00004 1.91586 A3 2.10382 0.00000 -0.00002 0.00000 -0.00002 2.10380 A4 2.12728 0.00000 0.00004 0.00000 0.00004 2.12732 A5 2.02846 0.00000 -0.00001 0.00000 -0.00001 2.02845 A6 2.12726 0.00000 -0.00003 0.00000 -0.00003 2.12723 A7 2.24852 0.00000 0.00043 0.00000 0.00043 2.24896 A8 2.04338 -0.00001 0.00002 0.00000 0.00002 2.04339 A9 2.33222 0.00000 0.00005 0.00000 0.00005 2.33227 A10 1.90713 0.00001 -0.00007 0.00000 -0.00007 1.90705 A11 1.79273 0.00000 0.00016 0.00000 0.00016 1.79289 A12 1.91544 0.00000 -0.00008 0.00000 -0.00008 1.91537 A13 1.41118 0.00000 0.00014 0.00000 0.00014 1.41132 A14 1.82808 0.00000 0.00043 0.00000 0.00043 1.82850 A15 3.04071 0.00000 -0.00008 0.00000 -0.00008 3.04063 A16 2.09181 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09773 0.00000 0.00001 0.00000 0.00001 2.09774 A23 2.07916 0.00000 -0.00001 0.00000 -0.00001 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13406 0.00000 -0.00008 0.00000 -0.00008 2.13398 A26 2.06445 0.00000 0.00009 0.00000 0.00009 2.06454 A27 2.08467 0.00000 -0.00001 0.00000 -0.00001 2.08466 A28 2.09646 0.00000 0.00001 0.00000 0.00001 2.09647 A29 2.10168 0.00000 -0.00001 0.00000 -0.00001 2.10167 A30 2.08505 0.00000 -0.00001 0.00000 -0.00001 2.08505 A31 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 -0.00001 0.00000 -0.00001 2.09210 A38 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A40 2.09736 0.00000 0.00001 0.00000 0.00001 2.09737 A41 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07744 0.00000 0.00001 0.00000 0.00001 2.07745 A45 2.10740 0.00000 -0.00001 0.00000 -0.00001 2.10740 A46 2.09736 0.00000 0.00019 0.00000 0.00019 2.09756 A47 2.10298 0.00000 -0.00019 0.00000 -0.00019 2.10279 A48 2.08284 0.00000 -0.00001 0.00000 -0.00001 2.08283 A49 2.09825 0.00000 0.00001 0.00000 0.00001 2.09825 A50 2.07729 0.00000 0.00001 0.00000 0.00001 2.07730 A51 2.10765 0.00000 -0.00001 0.00000 -0.00001 2.10763 A52 3.16374 0.00000 0.00012 0.00000 0.00012 3.16386 A53 3.08199 -0.00002 0.00145 0.00000 0.00145 3.08344 D1 -0.02537 0.00000 -0.00090 0.00000 -0.00090 -0.02627 D2 3.09574 0.00001 -0.00086 0.00000 -0.00086 3.09489 D3 3.11629 0.00000 -0.00071 0.00000 -0.00071 3.11558 D4 -0.04578 0.00001 -0.00066 0.00000 -0.00066 -0.04644 D5 -3.03800 0.00000 -0.00032 0.00000 -0.00032 -3.03832 D6 0.14049 0.00000 -0.00036 0.00000 -0.00036 0.14013 D7 0.10352 0.00000 -0.00053 0.00000 -0.00053 0.10298 D8 -3.00118 0.00000 -0.00057 0.00000 -0.00057 -3.00175 D9 -0.58267 0.00000 0.00163 0.00000 0.00163 -0.58105 D10 2.58056 -0.00001 0.00158 0.00000 0.00158 2.58213 D11 0.77428 0.00000 -0.00110 0.00000 -0.00110 0.77318 D12 -2.39318 0.00000 0.00091 0.00000 0.00091 -2.39226 D13 0.81151 0.00000 -0.00009 0.00000 -0.00009 0.81142 D14 -2.35838 0.00000 -0.00006 0.00000 -0.00006 -2.35843 D15 0.31126 0.00000 0.00048 0.00000 0.00048 0.31174 D16 -2.79553 0.00000 0.00045 0.00000 0.00045 -2.79509 D17 1.58640 0.00002 -0.01405 0.00000 -0.01405 1.57236 D18 -1.56673 0.00002 -0.01445 0.00000 -0.01445 -1.58117 D19 -0.48407 0.00000 0.00012 0.00000 0.00012 -0.48395 D20 2.90851 -0.00001 -0.01996 0.00000 -0.01996 2.88855 D21 3.14118 0.00000 0.00215 0.00000 0.00215 -3.13985 D22 0.00301 0.00000 0.00252 0.00000 0.00252 0.00553 D23 -0.25675 0.00001 0.02264 0.00000 0.02264 -0.23411 D24 2.88826 0.00001 0.02301 0.00000 0.02301 2.91127 D25 0.00016 0.00000 -0.00005 0.00000 -0.00005 0.00011 D26 -3.14100 0.00000 -0.00012 0.00000 -0.00012 -3.14112 D27 3.14119 0.00000 -0.00010 0.00000 -0.00010 3.14109 D28 0.00003 0.00000 -0.00016 0.00000 -0.00016 -0.00014 D29 -0.00053 0.00000 -0.00001 0.00000 -0.00001 -0.00054 D30 3.14110 0.00000 0.00007 0.00000 0.00007 3.14117 D31 -3.14156 0.00000 0.00004 0.00000 0.00004 -3.14152 D32 0.00007 0.00000 0.00012 0.00000 0.00012 0.00019 D33 0.00079 0.00000 0.00001 0.00000 0.00001 0.00080 D34 -3.14029 0.00000 0.00012 0.00000 0.00012 -3.14018 D35 -3.14123 0.00000 0.00007 0.00000 0.00007 -3.14116 D36 0.00087 0.00000 0.00018 0.00000 0.00018 0.00105 D37 -3.13949 0.00000 0.00046 0.00000 0.00046 -3.13903 D38 -0.00136 0.00000 0.00009 0.00000 0.00009 -0.00127 D39 0.00159 0.00000 0.00036 0.00000 0.00036 0.00194 D40 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D41 3.13926 0.00000 -0.00051 0.00000 -0.00051 3.13875 D42 -0.00105 0.00000 -0.00068 0.00000 -0.00068 -0.00173 D43 0.00099 0.00000 -0.00015 0.00000 -0.00015 0.00084 D44 -3.13932 0.00000 -0.00032 0.00000 -0.00032 -3.13964 D45 -0.00005 0.00000 0.00011 0.00000 0.00011 0.00006 D46 3.14151 0.00000 0.00003 0.00000 0.00003 3.14154 D47 3.14027 0.00000 0.00028 0.00000 0.00028 3.14055 D48 -0.00135 0.00000 0.00020 0.00000 0.00020 -0.00115 D49 -0.00051 0.00000 -0.00006 0.00000 -0.00006 -0.00057 D50 -3.14131 0.00000 -0.00010 0.00000 -0.00010 -3.14141 D51 3.14020 0.00000 -0.00002 0.00000 -0.00002 3.14018 D52 -0.00060 0.00000 -0.00006 0.00000 -0.00006 -0.00066 D53 0.00028 0.00000 0.00005 0.00000 0.00005 0.00033 D54 3.14043 0.00000 0.00004 0.00000 0.00004 3.14046 D55 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00015 0.00000 0.00004 0.00000 0.00004 0.00019 D58 -3.14065 0.00000 0.00004 0.00000 0.00004 -3.14061 D59 3.14095 0.00000 0.00008 0.00000 0.00008 3.14104 D60 0.00015 0.00000 0.00009 0.00000 0.00009 0.00023 D61 0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00042 D62 -3.14015 0.00000 -0.00002 0.00000 -0.00002 -3.14017 D63 3.14125 0.00000 -0.00001 0.00000 -0.00001 3.14123 D64 0.00066 0.00000 -0.00002 0.00000 -0.00002 0.00064 D65 -3.13971 0.00000 -0.00008 0.00000 -0.00008 -3.13978 D66 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D67 0.00086 0.00000 -0.00007 0.00000 -0.00007 0.00079 D68 3.13991 0.00000 0.00001 0.00000 0.00001 3.13991 D69 3.13934 0.00000 0.00006 0.00000 0.00006 3.13940 D70 -0.00078 0.00000 0.00007 0.00000 0.00007 -0.00071 D71 0.00030 0.00000 -0.00002 0.00000 -0.00002 0.00029 D72 -3.13981 0.00000 -0.00001 0.00000 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.034338 0.001800 NO RMS Displacement 0.008989 0.001200 NO Predicted change in Energy=-1.318045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 21:09:37 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236779 0.490009 -0.922704 2 7 0 -0.607617 1.604923 -0.705314 3 8 0 -1.652242 1.520813 -0.014405 4 8 0 -0.246758 2.670482 -1.215220 5 6 0 0.131182 -0.795925 -0.450613 6 16 0 1.490869 -1.911660 -0.807957 7 16 0 -1.104609 -1.657568 0.426678 8 80 0 3.445495 -0.571815 -0.247992 9 80 0 -3.248582 -0.455521 0.241774 10 6 0 -7.701263 1.615327 0.023738 11 6 0 -7.599750 0.233666 0.197617 12 6 0 -6.343679 -0.375728 0.263324 13 6 0 -5.178591 0.396962 0.155982 14 6 0 -5.285252 1.784886 -0.019226 15 6 0 -6.544188 2.388934 -0.084754 16 6 0 6.953888 2.066165 -0.305620 17 6 0 7.449763 1.997850 0.997556 18 6 0 6.807208 1.198821 1.944907 19 6 0 5.669834 0.467697 1.591748 20 6 0 5.167189 0.531666 0.283576 21 6 0 5.817057 1.336552 -0.663802 22 1 0 1.059542 0.774048 -1.561941 23 1 0 -8.679040 2.087229 -0.027575 24 1 0 -8.497787 -0.373281 0.282199 25 1 0 -6.284545 -1.452319 0.397636 26 1 0 -4.392668 2.398700 -0.106078 27 1 0 -6.617603 3.465028 -0.220630 28 1 0 7.449611 2.687765 -1.046724 29 1 0 8.333766 2.566068 1.274156 30 1 0 7.188585 1.142760 2.961180 31 1 0 5.183542 -0.147244 2.344298 32 1 0 5.446603 1.404414 -1.683177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415378 0.000000 3 O 2.335801 1.255257 0.000000 4 O 2.252518 1.235168 2.176944 0.000000 5 C 1.373917 2.524830 2.956037 3.569796 0.000000 6 S 2.711811 4.096404 4.721307 4.917441 1.794799 7 S 2.869188 3.488875 3.255236 4.707840 1.743343 8 Hg 3.446529 4.623316 5.515485 5.008068 3.328055 9 Hg 3.794441 3.480962 2.553395 4.572273 3.466711 10 C 8.073079 7.131019 6.049879 7.630073 8.208918 11 C 7.920354 7.182308 6.088887 7.874050 7.826082 12 C 6.742298 6.145213 5.067896 6.974090 6.527641 13 C 5.522540 4.805705 3.705024 5.601077 5.475822 14 C 5.743327 4.731107 3.642597 5.253675 6.015350 15 C 7.091516 6.020186 4.968875 6.404284 7.405252 16 C 6.927093 7.586096 8.628308 7.282985 7.400128 17 C 7.614993 8.244728 9.170503 8.036495 7.966430 18 C 7.203898 7.884683 8.689355 7.868330 7.367961 19 C 5.986740 6.780573 7.569781 6.909225 6.036940 20 C 5.076002 5.956356 6.897235 6.010969 5.259553 21 C 5.650059 6.430411 7.499740 6.233240 6.076355 22 H 1.079926 2.050263 3.210342 2.328753 2.135818 23 H 9.101878 8.114173 7.049601 8.535459 9.279631 24 H 8.859441 8.194098 7.108941 8.921112 8.670337 25 H 6.931350 6.541463 5.519739 7.486900 6.504763 26 H 5.073634 3.913537 2.879066 4.300306 5.548834 27 H 7.505078 6.309900 5.336414 6.496783 7.984655 28 H 7.541250 8.136832 9.234240 7.698232 8.127167 29 H 8.642767 9.208173 10.122911 8.934948 9.031069 30 H 7.989884 8.627719 9.335805 8.663750 8.075008 31 H 5.962370 6.775525 7.421175 7.077987 5.810220 32 H 5.343849 6.135960 7.293281 5.851176 5.883401 6 7 8 9 10 6 S 0.000000 7 S 2.885375 0.000000 8 Hg 2.435017 4.726255 0.000000 9 Hg 5.068005 2.464900 6.712978 0.000000 10 C 9.880619 7.374961 11.362554 4.915517 0.000000 11 C 9.394304 6.768759 11.083537 4.405631 1.396254 12 C 8.055238 5.396078 9.804479 3.096200 2.421721 13 C 7.123244 4.570744 8.687726 2.111639 2.804599 14 C 7.759018 5.433884 9.046121 3.039007 2.422335 15 C 9.142225 6.798880 10.420482 4.365612 1.396088 16 C 6.776430 8.907402 4.389884 10.523732 14.665782 17 C 7.352045 9.320153 4.918204 11.002038 15.187107 18 C 6.746615 8.547562 4.386921 10.332300 14.641041 19 C 5.374353 7.194944 3.068047 9.067134 13.511548 20 C 4.547155 6.644447 2.112928 8.473577 12.916613 21 C 5.411799 7.619932 3.072307 9.285333 13.538663 22 H 2.822687 3.814565 3.038187 4.829613 8.942808 23 H 10.955690 8.461788 12.414646 6.002332 1.086909 24 H 10.165052 7.505288 11.956692 5.250004 2.157733 25 H 7.881720 5.184083 9.791109 3.199214 3.399608 26 H 7.327199 5.248664 8.383370 3.094594 3.402547 27 H 9.746848 7.553351 10.842638 5.189877 2.157644 28 H 7.531157 9.707085 5.224536 11.224607 15.226457 29 H 8.438631 10.374982 6.004868 12.014434 16.111785 30 H 7.483304 9.112771 5.220084 10.903400 15.184184 31 H 5.165822 6.745308 3.149768 8.695767 13.210217 32 H 5.235474 7.532967 3.157479 9.097859 13.259880 11 12 13 14 15 11 C 0.000000 12 C 1.397638 0.000000 13 C 2.427016 1.402142 0.000000 14 C 2.794674 2.422468 1.402999 0.000000 15 C 2.416428 2.793693 2.427090 1.397888 0.000000 16 C 14.677182 13.531882 12.255462 12.245721 13.503741 17 C 15.173664 14.015420 12.757210 12.777316 14.041190 18 C 14.544586 13.351133 12.145065 12.264945 13.557126 19 C 13.344670 12.116128 10.943251 11.150970 12.477346 20 C 12.770706 11.546595 10.347444 10.531656 11.863451 21 C 13.489592 12.315639 11.066126 11.130038 12.419468 22 H 8.852761 7.711112 6.481338 6.607433 7.912436 23 H 2.156681 3.406566 3.891508 3.407239 2.156823 24 H 1.087202 2.154192 3.409731 3.881871 3.403092 25 H 2.147630 1.086547 2.168265 3.413481 3.880121 26 H 3.881363 3.411796 2.166404 1.086747 2.151648 27 H 3.403123 3.880806 3.409637 2.153741 1.087120 28 H 15.298831 14.189998 12.890530 12.808109 14.030007 29 H 16.139268 15.003444 13.730955 13.702582 14.940935 30 H 15.071780 13.881872 12.703243 12.841018 14.121604 31 H 12.967879 11.715779 10.604654 10.904816 12.242228 32 H 13.233116 12.081743 10.830153 10.866747 12.136857 16 17 18 19 20 16 C 0.000000 17 C 1.396004 0.000000 18 C 2.416335 1.395994 0.000000 19 C 2.793547 2.421277 1.397456 0.000000 20 C 2.427783 2.805282 2.427916 1.402875 0.000000 21 C 1.397502 2.421395 2.793695 2.421588 1.402745 22 H 6.163702 6.991684 6.746413 5.594140 4.509706 23 H 15.635414 16.161595 15.636618 14.530494 13.936809 24 H 15.654095 16.138722 15.475108 14.252847 13.694908 25 H 13.716064 14.173736 13.446806 12.166328 11.622884 26 H 11.353181 11.900498 11.449169 10.385823 9.748257 27 H 13.643658 14.196034 13.785891 12.776925 12.154842 28 H 1.086904 2.157559 3.402865 3.880443 3.409971 29 H 2.156307 1.086665 2.156306 3.405960 3.891947 30 H 3.402902 2.157595 1.086923 2.153522 3.410137 31 H 3.880125 3.398662 2.146554 1.086721 2.169738 32 H 2.146505 3.398698 3.880272 3.413563 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.874117 0.000000 23 H 14.529457 9.945787 0.000000 24 H 14.447602 9.801007 2.486548 0.000000 25 H 12.464078 7.920370 4.294509 2.464972 0.000000 26 H 10.279966 5.872446 4.298390 4.968565 4.320101 27 H 12.623295 8.244940 2.486990 4.303550 4.967241 28 H 2.153517 6.690347 16.171972 16.292806 14.417125 29 H 3.406055 8.010563 17.069252 17.115050 15.185874 30 H 3.880610 7.626253 16.174244 15.985542 13.958203 31 H 3.413452 5.754551 14.240429 13.837706 11.705116 32 H 1.086724 4.433775 14.238716 14.193974 12.251961 26 27 28 29 30 26 H 0.000000 27 H 2.469922 0.000000 28 H 11.883094 14.112869 0.000000 29 H 12.802155 15.052773 2.486568 0.000000 30 H 12.046197 14.357147 4.303309 2.486624 0.000000 31 H 10.207349 12.605332 4.967028 4.293155 2.462692 32 H 10.014344 12.325998 2.462540 4.293131 4.967194 31 32 31 H 0.000000 32 H 4.324049 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236523 0.488264 -0.921268 2 7 0 -0.607893 1.603579 -0.706028 3 8 0 -1.652701 1.520699 -0.015248 4 8 0 -0.246865 2.668243 -1.217682 5 6 0 0.130760 -0.796849 -0.446980 6 16 0 1.490503 -1.913244 -0.802038 7 16 0 -1.105288 -1.656932 0.431477 8 80 0 3.445028 -0.572496 -0.243881 9 80 0 -3.249174 -0.455137 0.243933 10 6 0 -7.701729 1.615476 0.021151 11 6 0 -7.600307 0.234115 0.197446 12 6 0 -6.344273 -0.375205 0.264536 13 6 0 -5.179132 0.397260 0.156161 14 6 0 -5.285701 1.784882 -0.021475 15 6 0 -6.544600 2.388857 -0.088377 16 6 0 6.953523 2.065266 -0.305156 17 6 0 7.449055 1.999189 0.998266 18 6 0 6.806226 1.201821 1.946831 19 6 0 5.668920 0.470124 1.594640 20 6 0 5.166620 0.531847 0.286228 21 6 0 5.816761 1.335071 -0.662371 22 1 0 1.059462 0.771170 -1.560780 23 1 0 -8.679476 2.087321 -0.031234 24 1 0 -8.498386 -0.372655 0.282843 25 1 0 -6.285210 -1.451564 0.400726 26 1 0 -4.393074 2.398516 -0.109155 27 1 0 -6.617944 3.464717 -0.226135 28 1 0 7.449460 2.685566 -1.047203 29 1 0 8.333005 2.567856 1.274114 30 1 0 7.187335 1.147507 2.963299 31 1 0 5.182411 -0.143497 2.348126 32 1 0 5.446576 1.401182 -1.681960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4828257 0.0444682 0.0421642 Leave Link 202 at Sat Feb 16 21:09:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8345865958 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 21:09:41 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 21:09:48 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 21:09:50 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.8255018498 Leave Link 401 at Sat Feb 16 21:10:13 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14014211335 DIIS: error= 9.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14014211335 IErMin= 1 ErrMin= 9.82D-04 ErrMax= 9.82D-04 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=2.37D-03 OVMax= 6.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.20D-05 CP: 1.00D+00 E= -1849.14045254001 Delta-E= -0.000310426662 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045254001 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.898D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.897D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.03D-06 MaxDP=2.73D-04 DE=-3.10D-04 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.97D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045769788 Delta-E= -0.000005157868 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045769788 IErMin= 3 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.236D+00 0.787D+00 Coeff: -0.230D-01 0.236D+00 0.787D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=6.99D-05 DE=-5.16D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.13D+00 8.76D-01 E= -1849.14045779612 Delta-E= -0.000000098246 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1849.14045779612 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-02 0.740D-01 0.413D+00 0.521D+00 Coeff: -0.823D-02 0.740D-01 0.413D+00 0.521D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=8.59D-05 DE=-9.82D-08 OVMax= 1.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.50D-07 CP: 1.00D+00 1.14D+00 9.26D-01 6.82D-01 E= -1849.14045781081 Delta-E= -0.000000014689 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045781081 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 5.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.255D-01 0.688D-01 0.480D+00 0.476D+00 Coeff: 0.138D-02-0.255D-01 0.688D-01 0.480D+00 0.476D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=4.78D-05 DE=-1.47D-08 OVMax= 7.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.14D+00 9.44D-01 7.83D-01 4.93D-01 E= -1849.14045785082 Delta-E= -0.000000040004 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045785082 IErMin= 6 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.215D-01 0.265D-01 0.309D+00 0.333D+00 0.352D+00 Coeff: 0.137D-02-0.215D-01 0.265D-01 0.309D+00 0.333D+00 0.352D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=7.90D-06 DE=-4.00D-08 OVMax= 2.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 1.14D+00 9.44D-01 7.98D-01 4.87D-01 CP: 3.64D-01 E= -1849.14045785410 Delta-E= -0.000000003279 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045785410 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03-0.700D-02 0.536D-02 0.949D-01 0.105D+00 0.145D+00 Coeff-Com: 0.656D+00 Coeff: 0.465D-03-0.700D-02 0.536D-02 0.949D-01 0.105D+00 0.145D+00 Coeff: 0.656D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=1.70D-06 DE=-3.28D-09 OVMax= 2.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.14D+00 9.44D-01 7.99D-01 4.91D-01 CP: 3.77D-01 7.48D-01 E= -1849.14045785403 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1849.14045785410 IErMin= 8 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-04-0.620D-03-0.155D-02 0.566D-02 0.798D-02 0.299D-01 Coeff-Com: 0.406D+00 0.553D+00 Coeff: 0.533D-04-0.620D-03-0.155D-02 0.566D-02 0.798D-02 0.299D-01 Coeff: 0.406D+00 0.553D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.12D-07 DE= 6.78D-11 OVMax= 1.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.39D-09 CP: 1.00D+00 1.14D+00 9.44D-01 7.99D-01 4.89D-01 CP: 3.83D-01 8.54D-01 7.16D-01 E= -1849.14045785415 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1849.14045785415 IErMin= 9 ErrMin= 8.57D-08 ErrMax= 8.57D-08 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.407D-03-0.166D-02-0.727D-02-0.684D-02 0.283D-02 Coeff-Com: 0.187D+00 0.349D+00 0.476D+00 Coeff: -0.189D-04 0.407D-03-0.166D-02-0.727D-02-0.684D-02 0.283D-02 Coeff: 0.187D+00 0.349D+00 0.476D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=1.96D-07 DE=-1.20D-10 OVMax= 3.86D-07 SCF Done: E(RB+HF-LYP) = -1849.14045785 A.U. after 9 cycles Convg = 0.5342D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709120588D+03 PE=-8.398800047884D+03 EE= 2.850115882846D+03 Leave Link 502 at Sat Feb 16 21:20:11 2008, MaxMem= 222822400 cpu: 596.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 21:20:20 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 21:20:22 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 21:25:26 2008, MaxMem= 222822400 cpu: 302.0 (Enter D:\g03w\l716.exe) Dipole = 1.05149385D+00-1.68266645D-01 2.31182412D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012757 -0.000010371 -0.000011832 2 7 0.000007782 0.000012797 0.000025394 3 8 -0.000002943 0.000005366 -0.000001414 4 8 -0.000009813 -0.000013129 -0.000015039 5 6 -0.000012046 -0.000000364 -0.000015185 6 16 0.000002792 -0.000011748 0.000043204 7 16 0.000004352 -0.000004628 -0.000011444 8 80 -0.000000243 0.000014411 -0.000038081 9 80 -0.000001561 0.000012652 0.000041256 10 6 -0.000000964 -0.000001487 -0.000011171 11 6 -0.000000240 0.000001277 0.000008807 12 6 -0.000000979 -0.000000683 -0.000013431 13 6 -0.000001665 -0.000007221 -0.000019215 14 6 0.000001143 0.000001161 0.000007720 15 6 0.000000141 0.000001415 0.000003335 16 6 0.000002474 -0.000005089 -0.000005118 17 6 0.000003862 -0.000004486 -0.000001418 18 6 0.000000980 0.000002388 -0.000000294 19 6 0.000003352 -0.000003700 0.000002279 20 6 -0.000003577 -0.000004644 0.000014164 21 6 -0.000008652 0.000014399 0.000006522 22 1 0.000003462 -0.000003615 0.000001903 23 1 -0.000000532 0.000000970 0.000004668 24 1 -0.000000715 -0.000001255 -0.000006306 25 1 0.000000441 0.000000822 0.000012531 26 1 0.000000509 -0.000000954 -0.000011746 27 1 0.000000109 -0.000000243 -0.000007005 28 1 0.000001602 -0.000002881 -0.000003526 29 1 -0.000003928 0.000008244 -0.000000232 30 1 0.000000178 0.000004363 0.000000335 31 1 0.000002250 0.000000086 0.000001271 32 1 -0.000000329 -0.000003853 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043204 RMS 0.000010239 Leave Link 716 at Sat Feb 16 21:25:28 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049235 RMS 0.000006249 Search for a local minimum. Step number 166 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102 103104105106107 108109110111112 113114115116117 118119120121122 123124125126127 128129130131132 133134135136137 138139140141142 143144145146147 148149150151152 153154155156157 158159160161162 163164165166 10 Eigenvalues --- 0.00024 0.00097 0.00161 0.00346 0.00496 Eigenvalues --- 0.00557 0.01487 0.01684 0.01731 0.01922 Eigenvalues --- 0.01988 0.02061 0.02074 0.02088 0.02099 Eigenvalues --- 0.02116 0.02123 0.02128 0.02133 0.02135 Eigenvalues --- 0.02136 0.02142 0.02205 0.02252 0.02567 Eigenvalues --- 0.02731 0.03591 0.03889 0.05527 0.07157 Eigenvalues --- 0.11739 0.13561 0.14707 0.14767 0.14898 Eigenvalues --- 0.15896 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16029 0.16045 Eigenvalues --- 0.16215 0.17478 0.20087 0.21981 0.22001 Eigenvalues --- 0.22002 0.22011 0.22281 0.23478 0.23493 Eigenvalues --- 0.23691 0.24463 0.24930 0.25160 0.25642 Eigenvalues --- 0.26237 0.29287 0.32138 0.35139 0.35149 Eigenvalues --- 0.35173 0.35179 0.35187 0.35196 0.35200 Eigenvalues --- 0.35212 0.35224 0.35251 0.36164 0.41627 Eigenvalues --- 0.41676 0.41811 0.41901 0.42741 0.45303 Eigenvalues --- 0.45363 0.45817 0.45921 0.46074 0.46213 Eigenvalues --- 0.46226 0.46293 0.50771 0.78464 0.89021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41684710D-06. Quartic linear search produced a step of -0.85239. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.00881123 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00004344 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00001 0.00000 2.67468 R2 2.59633 0.00000 0.00000 0.00002 0.00002 2.59635 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37209 0.00000 0.00000 0.00001 0.00001 2.37211 R5 2.33413 -0.00001 0.00000 0.00001 0.00001 2.33414 R6 4.82522 0.00000 -0.00003 0.00013 0.00010 4.82531 R7 3.39168 0.00000 0.00001 -0.00007 -0.00006 3.39162 R8 3.29444 0.00000 0.00000 -0.00002 -0.00002 3.29442 R9 4.60152 0.00000 0.00000 0.00004 0.00003 4.60155 R10 4.65799 0.00001 0.00000 0.00005 0.00005 4.65804 R11 3.99286 0.00000 0.00000 0.00001 0.00001 3.99286 R12 3.99042 0.00000 0.00000 -0.00001 -0.00001 3.99041 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R18 2.64966 0.00000 0.00000 0.00001 0.00001 2.64967 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65128 0.00000 0.00000 0.00000 0.00000 2.65129 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05366 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 0.00000 0.00001 0.00000 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63805 0.00000 0.00000 0.00000 0.00000 2.63804 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65105 0.00000 0.00000 0.00002 0.00001 2.65106 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65080 0.00000 0.00000 -0.00001 -0.00001 2.65080 R34 2.05361 0.00000 0.00000 -0.00001 0.00000 2.05361 A1 2.26353 0.00000 0.00001 -0.00001 0.00000 2.26352 A2 1.91586 0.00000 0.00000 0.00000 -0.00001 1.91585 A3 2.10380 0.00000 0.00000 0.00001 0.00001 2.10381 A4 2.12732 0.00001 0.00000 0.00002 0.00003 2.12735 A5 2.02845 0.00000 0.00000 -0.00002 -0.00002 2.02843 A6 2.12723 0.00000 0.00000 -0.00001 -0.00001 2.12722 A7 2.24896 -0.00001 0.00005 -0.00066 -0.00061 2.24835 A8 2.04339 -0.00001 0.00000 0.00004 0.00004 2.04344 A9 2.33227 0.00000 0.00001 -0.00004 -0.00003 2.33224 A10 1.90705 0.00001 -0.00001 0.00000 -0.00001 1.90705 A11 1.79289 -0.00001 0.00002 -0.00007 -0.00005 1.79284 A12 1.91537 0.00000 -0.00001 -0.00029 -0.00029 1.91507 A13 1.41132 0.00000 0.00002 -0.00004 -0.00003 1.41129 A14 1.82850 -0.00001 0.00005 0.00061 0.00065 1.82915 A15 3.04063 0.00000 -0.00001 0.00005 0.00002 3.04065 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A23 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13398 0.00000 -0.00001 -0.00007 -0.00008 2.13389 A26 2.06454 0.00000 0.00001 0.00008 0.00009 2.06464 A27 2.08466 0.00000 0.00000 -0.00001 -0.00001 2.08465 A28 2.09647 0.00000 0.00000 0.00001 0.00001 2.09648 A29 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A30 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A31 2.09824 0.00000 0.00000 0.00000 -0.00001 2.09823 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09700 A33 2.08795 0.00000 0.00000 0.00000 0.00000 2.08796 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 0.00000 0.00001 0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09555 0.00000 0.00000 -0.00001 -0.00001 2.09554 A40 2.09737 0.00000 0.00000 -0.00001 -0.00001 2.09737 A41 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07745 0.00000 0.00000 -0.00001 -0.00001 2.07744 A45 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A46 2.09756 -0.00001 0.00002 -0.00022 -0.00019 2.09736 A47 2.10279 0.00001 -0.00002 0.00021 0.00019 2.10298 A48 2.08283 0.00000 0.00000 0.00000 0.00000 2.08284 A49 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A50 2.07730 0.00000 0.00000 -0.00001 0.00000 2.07729 A51 2.10763 0.00000 0.00000 0.00001 0.00001 2.10764 A52 3.16386 0.00000 0.00001 -0.00013 -0.00011 3.16375 A53 3.08344 -0.00005 0.00018 -0.00149 -0.00131 3.08213 D1 -0.02627 0.00000 -0.00011 0.00029 0.00018 -0.02609 D2 3.09489 0.00001 -0.00010 0.00035 0.00025 3.09514 D3 3.11558 0.00000 -0.00009 0.00020 0.00012 3.11570 D4 -0.04644 0.00001 -0.00008 0.00027 0.00019 -0.04626 D5 -3.03832 0.00000 -0.00004 0.00020 0.00016 -3.03816 D6 0.14013 0.00000 -0.00004 0.00016 0.00011 0.14024 D7 0.10298 0.00000 -0.00006 0.00030 0.00023 0.10322 D8 -3.00175 0.00000 -0.00007 0.00025 0.00018 -3.00157 D9 -0.58105 0.00000 0.00020 -0.00116 -0.00096 -0.58201 D10 2.58213 -0.00001 0.00019 -0.00123 -0.00103 2.58110 D11 0.77318 0.00000 -0.00013 0.00134 0.00121 0.77439 D12 -2.39226 0.00000 0.00011 0.00402 0.00414 -2.38813 D13 0.81142 0.00000 -0.00001 -0.00072 -0.00073 0.81068 D14 -2.35843 0.00000 -0.00001 -0.00069 -0.00070 -2.35913 D15 0.31174 0.00000 0.00006 0.00047 0.00053 0.31228 D16 -2.79509 0.00000 0.00005 0.00043 0.00049 -2.79460 D17 1.57236 0.00003 -0.00171 0.01237 0.01066 1.58301 D18 -1.58117 0.00003 -0.00176 0.01273 0.01097 -1.57020 D19 -0.48395 0.00000 0.00001 -0.00084 -0.00082 -0.48477 D20 2.88855 -0.00001 -0.00243 -0.02717 -0.02960 2.85894 D21 -3.13985 0.00000 0.00026 -0.00051 -0.00024 -3.14010 D22 0.00553 0.00000 0.00031 -0.00001 0.00030 0.00583 D23 -0.23411 0.00000 0.00276 0.02638 0.02914 -0.20497 D24 2.91127 0.00000 0.00280 0.02688 0.02968 2.94095 D25 0.00011 0.00000 -0.00001 0.00004 0.00003 0.00014 D26 -3.14112 0.00000 -0.00001 0.00008 0.00007 -3.14105 D27 3.14109 0.00000 -0.00001 0.00013 0.00011 3.14120 D28 -0.00014 0.00000 -0.00002 0.00017 0.00015 0.00002 D29 -0.00054 0.00000 0.00000 0.00002 0.00002 -0.00052 D30 3.14117 0.00000 0.00001 -0.00001 0.00000 3.14117 D31 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14158 D32 0.00019 0.00000 0.00001 -0.00010 -0.00008 0.00010 D33 0.00080 0.00000 0.00000 -0.00007 -0.00007 0.00073 D34 -3.14018 0.00000 0.00001 -0.00015 -0.00014 -3.14031 D35 -3.14116 0.00000 0.00001 -0.00011 -0.00011 -3.14126 D36 0.00105 -0.00001 0.00002 -0.00020 -0.00017 0.00088 D37 -3.13903 0.00000 0.00006 0.00055 0.00060 -3.13842 D38 -0.00127 0.00000 0.00001 0.00004 0.00006 -0.00121 D39 0.00194 0.00000 0.00004 0.00063 0.00067 0.00262 D40 3.13970 0.00000 0.00000 0.00013 0.00013 3.13983 D41 3.13875 0.00000 -0.00006 -0.00047 -0.00053 3.13821 D42 -0.00173 0.00000 -0.00008 -0.00041 -0.00049 -0.00222 D43 0.00084 0.00000 -0.00002 0.00001 -0.00001 0.00083 D44 -3.13964 0.00000 -0.00004 0.00008 0.00004 -3.13960 D45 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00003 D46 3.14154 0.00000 0.00000 -0.00002 -0.00001 3.14153 D47 3.14055 0.00000 0.00003 -0.00011 -0.00007 3.14048 D48 -0.00115 0.00000 0.00002 -0.00008 -0.00006 -0.00121 D49 -0.00057 0.00000 -0.00001 0.00007 0.00006 -0.00051 D50 -3.14141 0.00000 -0.00001 0.00011 0.00010 -3.14131 D51 3.14018 0.00000 0.00000 0.00002 0.00002 3.14020 D52 -0.00066 0.00000 -0.00001 0.00006 0.00006 -0.00060 D53 0.00033 0.00000 0.00001 -0.00006 -0.00005 0.00027 D54 3.14046 0.00000 0.00000 -0.00005 -0.00005 3.14042 D55 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14044 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00019 0.00000 0.00001 -0.00004 -0.00003 0.00016 D58 -3.14061 0.00000 0.00001 -0.00005 -0.00004 -3.14065 D59 3.14104 0.00000 0.00001 -0.00008 -0.00007 3.14096 D60 0.00023 0.00000 0.00001 -0.00009 -0.00008 0.00015 D61 0.00042 0.00000 0.00000 0.00000 0.00000 0.00043 D62 -3.14017 0.00000 0.00000 0.00001 0.00000 -3.14017 D63 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D64 0.00064 0.00000 0.00000 0.00002 0.00001 0.00065 D65 -3.13978 0.00000 -0.00001 0.00008 0.00007 -3.13972 D66 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00066 D67 0.00079 0.00000 -0.00001 0.00007 0.00007 0.00086 D68 3.13991 0.00000 0.00000 0.00000 0.00000 3.13992 D69 3.13940 0.00000 0.00001 -0.00005 -0.00004 3.13936 D70 -0.00071 0.00000 0.00001 -0.00006 -0.00005 -0.00076 D71 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D72 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.029304 0.001800 NO RMS Displacement 0.008813 0.001200 NO Predicted change in Energy=-5.548834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 21:25:31 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236172 0.489256 -0.916786 2 7 0 -0.607432 1.604938 -0.700254 3 8 0 -1.651339 1.522495 -0.008049 4 8 0 -0.246635 2.669471 -1.212354 5 6 0 0.130358 -0.795918 -0.442650 6 16 0 1.489165 -1.912870 -0.799370 7 16 0 -1.105117 -1.655571 0.437013 8 80 0 3.444917 -0.572452 -0.244654 9 80 0 -3.248606 -0.452825 0.250677 10 6 0 -7.701910 1.614796 0.015346 11 6 0 -7.599987 0.233781 0.194051 12 6 0 -6.343713 -0.374600 0.265042 13 6 0 -5.178825 0.398454 0.158099 14 6 0 -5.285906 1.785723 -0.021984 15 6 0 -6.545040 2.388769 -0.092727 16 6 0 6.946914 2.074126 -0.305302 17 6 0 7.451039 1.997534 0.994246 18 6 0 6.816254 1.190135 1.939734 19 6 0 5.678386 0.458930 1.588336 20 6 0 5.167444 0.531228 0.283810 21 6 0 5.809536 1.344496 -0.661705 22 1 0 1.058420 0.771893 -1.557301 23 1 0 -8.679844 2.085920 -0.039965 24 1 0 -8.497862 -0.373458 0.278265 25 1 0 -6.284262 -1.450690 0.403192 26 1 0 -4.393483 2.399803 -0.108638 27 1 0 -6.618770 3.464361 -0.232348 28 1 0 7.436583 2.702248 -1.044928 29 1 0 8.335399 2.565854 1.269492 30 1 0 7.204092 1.127572 2.953179 31 1 0 5.198216 -0.162604 2.339401 32 1 0 5.432575 1.418910 -1.678231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415380 0.000000 3 O 2.335826 1.255264 0.000000 4 O 2.252509 1.235172 2.176947 0.000000 5 C 1.373927 2.524838 2.956072 3.569802 0.000000 6 S 2.711824 4.096403 4.721302 4.917459 1.794767 7 S 2.869166 3.488838 3.255233 4.707801 1.743332 8 Hg 3.446017 4.622783 5.515125 5.007401 3.327979 9 Hg 3.793963 3.480583 2.553446 4.571763 3.466382 10 C 8.071484 7.130484 6.051320 7.628939 8.207662 11 C 7.918625 7.181622 6.089995 7.872887 7.824571 12 C 6.740760 6.144533 5.068719 6.973049 6.526249 13 C 5.521396 4.805207 3.705972 5.600193 5.474929 14 C 5.742372 4.730841 3.644113 5.252832 6.014794 15 C 7.090279 6.019857 4.970504 6.403301 7.404432 16 C 6.922412 7.579199 8.621056 7.274911 7.397396 17 C 7.614543 8.244053 9.169708 8.035843 7.966205 18 C 7.207525 7.890038 8.695082 7.874548 7.370303 19 C 5.991182 6.786935 7.576575 6.916375 6.039882 20 C 5.075494 5.955705 6.896636 6.010228 5.259401 21 C 5.644368 6.422366 7.491569 6.223824 6.073090 22 H 1.079924 2.050258 3.210356 2.328725 2.135832 23 H 9.100192 8.113641 7.051124 8.534286 9.278297 24 H 8.857526 8.193317 7.109957 8.919871 8.668585 25 H 6.929775 6.540708 5.520228 7.485896 6.503193 26 H 5.073164 3.913566 2.880823 4.299681 5.548813 27 H 7.503994 6.309721 5.338213 6.495873 7.984042 28 H 7.533902 8.125827 9.222650 7.685112 8.122859 29 H 8.642312 9.207469 10.122038 8.934294 9.030817 30 H 7.995998 8.636860 9.345774 8.674241 8.078934 31 H 5.970725 6.787433 7.434143 7.090981 5.815847 32 H 5.333542 6.121497 7.278879 5.833899 5.877554 6 7 8 9 10 6 S 0.000000 7 S 2.885333 0.000000 8 Hg 2.435035 4.726587 0.000000 9 Hg 5.067623 2.464926 6.712891 0.000000 10 C 9.878464 7.375011 11.362368 4.915522 0.000000 11 C 9.391895 6.768458 11.082977 4.405583 1.396254 12 C 8.053150 5.395678 9.803887 3.096129 2.421724 13 C 7.121872 4.570767 8.687566 2.111633 2.804608 14 C 7.757932 5.434352 9.046427 3.039084 2.422330 15 C 9.140673 6.799270 10.420708 4.365668 1.396088 16 C 6.776966 8.904880 4.389993 10.518708 14.659531 17 C 7.352024 9.320059 4.918202 11.001798 15.189358 18 C 6.746051 8.550107 4.386818 10.337003 14.651304 19 C 5.373653 7.198095 3.067896 9.072586 13.521932 20 C 4.547156 6.644590 2.112932 8.473449 12.917680 21 C 5.412484 7.617087 3.072465 9.279695 13.531099 22 H 2.822756 3.814547 3.037379 4.828995 8.940195 23 H 10.953345 8.461841 12.414454 6.002337 1.086910 24 H 10.162274 7.504778 11.955878 5.249929 2.157735 25 H 7.879463 5.183306 9.790195 3.199094 3.399611 26 H 7.326787 5.249489 8.384110 3.094727 3.402543 27 H 9.745499 7.553947 10.843145 5.189958 2.157646 28 H 7.532025 9.702957 5.224701 11.216342 15.214490 29 H 8.438607 10.374816 6.004866 12.014141 16.114363 30 H 7.482399 9.117013 5.219924 10.911464 15.200564 31 H 5.164530 6.751299 3.149503 8.706077 13.227760 32 H 5.236759 7.527823 3.157761 9.087738 13.244670 11 12 13 14 15 11 C 0.000000 12 C 1.397639 0.000000 13 C 2.427022 1.402145 0.000000 14 C 2.794668 2.422465 1.403001 0.000000 15 C 2.416429 2.793696 2.427099 1.397887 0.000000 16 C 14.671352 13.526356 12.249742 12.239499 13.497296 17 C 15.175129 14.016203 12.758122 12.779177 14.043675 18 C 14.553008 13.358058 12.152486 12.274581 13.568043 19 C 13.353274 12.123396 10.951177 11.161058 12.488491 20 C 12.771211 11.546757 10.347884 10.532796 11.864843 21 C 13.482631 12.309167 11.059438 11.122624 12.411680 22 H 8.850131 7.708888 6.479605 6.605719 7.910239 23 H 2.156681 3.406568 3.891517 3.407236 2.156824 24 H 1.087203 2.154191 3.409735 3.881865 3.403094 25 H 2.147630 1.086549 2.168269 3.413481 3.880126 26 H 3.881358 3.411795 2.166405 1.086748 2.151644 27 H 3.403124 3.880809 3.409645 2.153742 1.087120 28 H 15.288128 14.180253 12.880345 12.796412 14.017516 29 H 16.140994 15.004383 13.731973 13.704615 14.943710 30 H 15.085503 13.893366 12.715373 12.856314 14.138839 31 H 12.982821 11.728769 10.618655 10.921947 12.260864 32 H 13.219594 12.069546 10.817359 10.851892 12.120962 16 17 18 19 20 16 C 0.000000 17 C 1.396006 0.000000 18 C 2.416340 1.395992 0.000000 19 C 2.793544 2.421270 1.397456 0.000000 20 C 2.427777 2.805277 2.427925 1.402882 0.000000 21 C 1.397502 2.421397 2.793706 2.421593 1.402742 22 H 6.159357 6.991292 6.749580 5.597952 4.509067 23 H 15.629015 16.164245 15.647706 14.541569 13.938051 24 H 15.648397 16.140065 15.483135 14.260967 13.695221 25 H 13.710956 14.173852 13.452079 12.171942 11.622556 26 H 11.346777 11.902557 11.459377 10.396598 9.749713 27 H 13.636930 14.199142 13.798185 12.789353 12.156665 28 H 1.086903 2.157559 3.402867 3.880440 3.409966 29 H 2.156308 1.086665 2.156300 3.405952 3.891942 30 H 3.402911 2.157600 1.086924 2.153522 3.410146 31 H 3.880124 3.398655 2.146552 1.086723 2.169748 32 H 2.146500 3.398696 3.880281 3.413569 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.868580 0.000000 23 H 14.521653 9.942976 0.000000 24 H 14.440795 9.798146 2.486550 0.000000 25 H 12.458211 7.918231 4.294510 2.464967 0.000000 26 H 10.272349 5.871283 4.298387 4.968561 4.320105 27 H 12.615108 8.242823 2.486994 4.303553 4.967246 28 H 2.153517 6.683544 16.159488 16.282425 14.408523 29 H 3.406057 8.010211 17.072303 17.116681 15.186099 30 H 3.880622 7.631528 16.191873 15.998738 13.967303 31 H 3.413458 5.761552 14.258954 13.851906 11.715603 32 H 1.086721 4.423403 14.222841 14.180887 12.241373 26 27 28 29 30 26 H 0.000000 27 H 2.469917 0.000000 28 H 11.870913 14.099434 0.000000 29 H 12.804345 15.056228 2.486567 0.000000 30 H 12.062215 14.376358 4.303315 2.486627 0.000000 31 H 10.225434 12.625764 4.967026 4.293147 2.462685 32 H 9.998860 12.308914 2.462534 4.293127 4.967203 31 32 31 H 0.000000 32 H 4.324058 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236119 0.491249 -0.917169 2 7 0 -0.607782 1.606133 -0.697701 3 8 0 -1.651923 1.521474 -0.006115 4 8 0 -0.247010 2.672219 -1.206576 5 6 0 0.130387 -0.795318 -0.446806 6 16 0 1.489543 -1.910963 -0.806279 7 16 0 -1.105236 -1.657764 0.429909 8 80 0 3.444830 -0.571779 -0.246964 9 80 0 -3.248894 -0.454902 0.246292 10 6 0 -7.702520 1.612523 0.015360 11 6 0 -7.600390 0.231015 0.190089 12 6 0 -6.344021 -0.377325 0.259766 13 6 0 -5.179247 0.396265 0.155491 14 6 0 -5.286536 1.784030 -0.020600 15 6 0 -6.545763 2.387033 -0.090045 16 6 0 6.946328 2.075650 -0.298657 17 6 0 7.450000 1.995381 1.000845 18 6 0 6.815032 1.185113 1.943754 19 6 0 5.677435 0.454710 1.589822 20 6 0 5.166949 0.530698 0.285327 21 6 0 5.809223 1.346835 -0.657589 22 1 0 1.058543 0.775907 -1.556563 23 1 0 -8.680526 2.083615 -0.038935 24 1 0 -8.498176 -0.376642 0.272214 25 1 0 -6.284408 -1.453799 0.394811 26 1 0 -4.394202 2.398534 -0.105146 27 1 0 -6.619654 3.463012 -0.226568 28 1 0 7.436141 2.706013 -1.036278 29 1 0 8.334149 2.563072 1.278061 30 1 0 7.202516 1.119682 2.957153 31 1 0 5.197116 -0.169098 2.338904 32 1 0 5.432614 1.424129 -1.674031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4831117 0.0444694 0.0421632 Leave Link 202 at Sat Feb 16 21:25:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8705418890 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 21:25:35 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 21:25:42 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 21:25:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.7995271943 Leave Link 401 at Sat Feb 16 21:26:07 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14012437817 DIIS: error= 9.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14012437817 IErMin= 1 ErrMin= 9.77D-04 ErrMax= 9.77D-04 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=2.27D-03 OVMax= 6.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.40D-05 CP: 1.00D+00 E= -1849.14045134370 Delta-E= -0.000326965534 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045134370 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.876D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.875D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=2.65D-04 DE=-3.27D-04 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.09D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045656324 Delta-E= -0.000005219534 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045656324 IErMin= 3 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.335D+00 0.696D+00 Coeff: -0.306D-01 0.335D+00 0.696D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=1.87D-04 DE=-5.22D-06 OVMax= 4.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.13D+00 6.55D-01 E= -1849.14045655263 Delta-E= 0.000000010607 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1849.14045656324 IErMin= 3 ErrMin= 3.43D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.137D+00 0.510D+00 0.366D+00 Coeff: -0.138D-01 0.137D+00 0.510D+00 0.366D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.45D-04 DE= 1.06D-08 OVMax= 2.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.13D+00 7.73D-01 5.33D-01 E= -1849.14045691277 Delta-E= -0.000000360139 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045691277 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.408D-02 0.171D+00 0.252D+00 0.575D+00 Coeff: -0.150D-02 0.408D-02 0.171D+00 0.252D+00 0.575D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=4.19D-05 DE=-3.60D-07 OVMax= 9.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 1.00D+00 1.13D+00 8.19D-01 5.44D-01 6.53D-01 E= -1849.14045693636 Delta-E= -0.000000023596 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045693636 IErMin= 6 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.193D-01 0.402D-01 0.123D+00 0.412D+00 0.443D+00 Coeff: 0.108D-02-0.193D-01 0.402D-01 0.123D+00 0.412D+00 0.443D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=2.38D-05 DE=-2.36D-08 OVMax= 4.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 8.13D-01 5.88D-01 6.65D-01 CP: 4.30D-01 E= -1849.14045694763 Delta-E= -0.000000011265 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045694763 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.89D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-03-0.119D-01 0.109D-01 0.547D-01 0.206D+00 0.270D+00 Coeff-Com: 0.470D+00 Coeff: 0.755D-03-0.119D-01 0.109D-01 0.547D-01 0.206D+00 0.270D+00 Coeff: 0.470D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.97D-08 MaxDP=5.36D-06 DE=-1.13D-08 OVMax= 6.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.76D-08 CP: 1.00D+00 1.13D+00 8.11D-01 5.88D-01 6.87D-01 CP: 4.49D-01 4.49D-01 E= -1849.14045694825 Delta-E= -0.000000000617 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045694825 IErMin= 8 ErrMin= 4.35D-07 ErrMax= 4.35D-07 EMaxC= 1.00D-01 BMatC= 3.86D-11 BMatP= 5.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.515D-02 0.275D-02 0.210D-01 0.844D-01 0.119D+00 Coeff-Com: 0.266D+00 0.511D+00 Coeff: 0.341D-03-0.515D-02 0.275D-02 0.210D-01 0.844D-01 0.119D+00 Coeff: 0.266D+00 0.511D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=1.53D-06 DE=-6.17D-10 OVMax= 2.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.13D+00 8.11D-01 5.88D-01 6.88D-01 CP: 4.56D-01 4.87D-01 7.04D-01 E= -1849.14045694800 Delta-E= 0.000000000246 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1849.14045694825 IErMin= 9 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 3.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-04-0.430D-03-0.997D-03 0.214D-03 0.470D-02 0.119D-01 Coeff-Com: 0.580D-01 0.302D+00 0.624D+00 Coeff: 0.369D-04-0.430D-03-0.997D-03 0.214D-03 0.470D-02 0.119D-01 Coeff: 0.580D-01 0.302D+00 0.624D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=5.30D-07 DE= 2.46D-10 OVMax= 8.12D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.14D-09 CP: 1.00D+00 1.13D+00 8.12D-01 5.88D-01 6.88D-01 CP: 4.56D-01 4.95D-01 8.17D-01 7.66D-01 E= -1849.14045694805 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1849.14045694825 IErMin=10 ErrMin= 7.90D-08 ErrMax= 7.90D-08 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 5.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.361D-03-0.105D-02-0.254D-02-0.755D-02-0.700D-02 Coeff-Com: 0.614D-02 0.141D+00 0.420D+00 0.450D+00 Coeff: -0.178D-04 0.361D-03-0.105D-02-0.254D-02-0.755D-02-0.700D-02 Coeff: 0.614D-02 0.141D+00 0.420D+00 0.450D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=2.96D-07 DE=-4.96D-11 OVMax= 3.85D-07 SCF Done: E(RB+HF-LYP) = -1849.14045695 A.U. after 10 cycles Convg = 0.4330D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709103916D+03 PE=-8.398871507233D+03 EE= 2.850151404480D+03 Leave Link 502 at Sat Feb 16 21:37:12 2008, MaxMem= 222822400 cpu: 663.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 21:37:22 2008, MaxMem= 222822400 cpu: 8.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 21:37:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 21:42:27 2008, MaxMem= 222822400 cpu: 301.0 (Enter D:\g03w\l716.exe) Dipole = 1.05112217D+00-1.69459701D-01 2.28145232D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007038 -0.000004855 -0.000005519 2 7 0.000001888 0.000007485 0.000012418 3 8 -0.000000276 0.000002213 -0.000001944 4 8 -0.000004715 -0.000008507 -0.000009746 5 6 -0.000004442 0.000000470 -0.000006598 6 16 0.000001075 -0.000008370 0.000026581 7 16 0.000004796 0.000008015 0.000031978 8 80 0.000000358 0.000007475 -0.000017121 9 80 -0.000010216 -0.000019960 -0.000055658 10 6 -0.000000776 -0.000000969 -0.000006545 11 6 0.000000524 0.000000115 0.000004984 12 6 0.000000475 0.000000281 -0.000008583 13 6 0.000002410 0.000011440 0.000032547 14 6 0.000001342 -0.000000281 0.000005867 15 6 0.000000800 0.000000615 -0.000000111 16 6 0.000000356 -0.000003332 -0.000004756 17 6 0.000002133 -0.000000580 -0.000001702 18 6 -0.000000426 0.000002010 0.000000747 19 6 0.000001639 -0.000001302 -0.000000815 20 6 0.000000979 -0.000001665 0.000008674 21 6 -0.000007015 0.000005917 0.000004490 22 1 0.000001845 -0.000003815 0.000001097 23 1 -0.000000462 0.000000560 0.000000746 24 1 -0.000000463 -0.000000285 -0.000002115 25 1 0.000000015 0.000001082 0.000008395 26 1 -0.000000084 -0.000000767 -0.000007660 27 1 -0.000000006 -0.000000295 -0.000006424 28 1 0.000001248 -0.000002542 -0.000003524 29 1 -0.000001637 0.000005578 -0.000001406 30 1 0.000000297 0.000005113 0.000000327 31 1 0.000001240 0.000002624 0.000002044 32 1 0.000000060 -0.000003468 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055658 RMS 0.000009317 Leave Link 716 at Sat Feb 16 21:42:29 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023539 RMS 0.000003439 Search for a local minimum. Step number 167 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102103 104105106107108 109110111112113 114115116117118 119120121122123 124125126127128 129130131132133 134135136137138 139140141142143 144145146147148 149150151152153 154155156157158 159160161162163 164165166167 10 Trust test=-1.72D+00 RLast= 4.94D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.87860. Iteration 1 RMS(Cart)= 0.00859569 RMS(Int)= 0.00002248 Iteration 2 RMS(Cart)= 0.00003882 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00000 0.00000 2.67468 R2 2.59635 0.00000 -0.00002 0.00000 -0.00002 2.59633 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37211 0.00000 -0.00001 0.00000 -0.00001 2.37210 R5 2.33414 0.00000 -0.00001 0.00000 -0.00001 2.33413 R6 4.82531 0.00000 -0.00012 0.00000 -0.00012 4.82519 R7 3.39162 0.00000 0.00006 0.00000 0.00006 3.39168 R8 3.29442 0.00000 0.00002 0.00000 0.00002 3.29444 R9 4.60155 0.00000 -0.00003 0.00000 -0.00003 4.60152 R10 4.65804 0.00000 -0.00005 0.00000 -0.00005 4.65799 R11 3.99286 0.00000 -0.00001 0.00000 -0.00001 3.99286 R12 3.99041 0.00000 0.00001 0.00000 0.00001 3.99042 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05452 0.00000 0.00000 0.00000 0.00000 2.05451 R18 2.64967 0.00000 -0.00001 0.00000 -0.00001 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65129 0.00000 0.00000 0.00000 0.00000 2.65128 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05366 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 0.00000 0.00000 0.00000 2.63806 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63804 0.00000 0.00000 0.00000 0.00000 2.63805 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65106 0.00000 -0.00001 0.00000 -0.00001 2.65105 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65080 0.00000 0.00001 0.00000 0.00001 2.65081 R34 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A1 2.26352 0.00000 0.00001 0.00000 0.00001 2.26354 A2 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A3 2.10381 0.00000 -0.00001 0.00000 -0.00001 2.10380 A4 2.12735 0.00000 -0.00002 0.00000 -0.00002 2.12733 A5 2.02843 0.00000 0.00001 0.00000 0.00001 2.02845 A6 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A7 2.24835 0.00000 0.00059 0.00000 0.00059 2.24894 A8 2.04344 -0.00001 -0.00003 0.00000 -0.00003 2.04340 A9 2.33224 0.00000 0.00004 0.00000 0.00004 2.33228 A10 1.90705 0.00001 0.00000 0.00000 0.00000 1.90704 A11 1.79284 0.00000 0.00007 0.00000 0.00007 1.79290 A12 1.91507 0.00000 0.00025 0.00000 0.00025 1.91532 A13 1.41129 0.00000 0.00004 0.00000 0.00004 1.41133 A14 1.82915 0.00000 -0.00052 0.00000 -0.00051 1.82863 A15 3.04065 0.00000 -0.00003 0.00000 -0.00003 3.04063 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09747 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A23 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10630 A25 2.13389 0.00000 0.00006 0.00000 0.00006 2.13396 A26 2.06464 0.00000 -0.00007 0.00000 -0.00007 2.06456 A27 2.08465 0.00000 0.00001 0.00000 0.00001 2.08466 A28 2.09648 0.00000 -0.00001 0.00000 -0.00001 2.09647 A29 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A30 2.08504 0.00000 0.00001 0.00000 0.00001 2.08504 A31 2.09823 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09700 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08796 0.00000 0.00000 0.00000 0.00000 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 -0.00001 0.00000 -0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09554 0.00000 0.00001 0.00000 0.00001 2.09555 A40 2.09737 0.00000 0.00001 0.00000 0.00001 2.09737 A41 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07744 0.00000 0.00001 0.00000 0.00001 2.07745 A45 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A46 2.09736 0.00000 0.00019 0.00000 0.00019 2.09756 A47 2.10298 0.00000 -0.00019 0.00000 -0.00019 2.10279 A48 2.08284 0.00000 0.00000 0.00000 0.00000 2.08283 A49 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A50 2.07729 0.00000 0.00001 0.00000 0.00001 2.07730 A51 2.10764 0.00000 -0.00001 0.00000 -0.00001 2.10763 A52 3.16375 0.00000 0.00011 0.00000 0.00011 3.16387 A53 3.08213 -0.00002 0.00133 0.00000 0.00133 3.08347 D1 -0.02609 0.00000 -0.00027 0.00000 -0.00027 -0.02636 D2 3.09514 0.00001 -0.00033 0.00000 -0.00033 3.09481 D3 3.11570 0.00000 -0.00019 0.00000 -0.00019 3.11551 D4 -0.04626 0.00001 -0.00025 0.00000 -0.00025 -0.04650 D5 -3.03816 0.00000 -0.00018 0.00000 -0.00018 -3.03834 D6 0.14024 0.00000 -0.00014 0.00000 -0.00014 0.14010 D7 0.10322 0.00000 -0.00027 0.00000 -0.00027 0.10295 D8 -3.00157 0.00000 -0.00023 0.00000 -0.00023 -3.00180 D9 -0.58201 0.00000 0.00105 0.00000 0.00105 -0.58096 D10 2.58110 -0.00001 0.00111 0.00000 0.00111 2.58221 D11 0.77439 0.00000 -0.00120 0.00000 -0.00120 0.77319 D12 -2.38813 0.00000 -0.00352 0.00000 -0.00352 -2.39165 D13 0.81068 0.00000 0.00063 0.00000 0.00063 0.81132 D14 -2.35913 0.00000 0.00061 0.00000 0.00061 -2.35852 D15 0.31228 0.00000 -0.00041 0.00000 -0.00041 0.31187 D16 -2.79460 0.00000 -0.00037 0.00000 -0.00037 -2.79497 D17 1.58301 0.00002 -0.01113 0.00000 -0.01113 1.57188 D18 -1.57020 0.00002 -0.01146 0.00000 -0.01146 -1.58166 D19 -0.48477 0.00000 0.00074 0.00000 0.00074 -0.48403 D20 2.85894 0.00000 0.02350 0.00000 0.02350 2.88245 D21 -3.14010 0.00000 0.00048 0.00000 0.00048 -3.13961 D22 0.00583 0.00000 0.00005 0.00000 0.00005 0.00588 D23 -0.20497 -0.00001 -0.02276 0.00000 -0.02276 -0.22773 D24 2.94095 -0.00001 -0.02319 0.00000 -0.02319 2.91777 D25 0.00014 0.00000 -0.00003 0.00000 -0.00003 0.00010 D26 -3.14105 0.00000 -0.00008 0.00000 -0.00008 -3.14113 D27 3.14120 0.00000 -0.00011 0.00000 -0.00011 3.14109 D28 0.00002 0.00000 -0.00015 0.00000 -0.00015 -0.00014 D29 -0.00052 0.00000 -0.00002 0.00000 -0.00002 -0.00053 D30 3.14117 0.00000 0.00001 0.00000 0.00001 3.14118 D31 -3.14158 0.00000 0.00006 0.00000 0.00006 -3.14152 D32 0.00010 0.00000 0.00009 0.00000 0.00009 0.00019 D33 0.00073 0.00000 0.00006 0.00000 0.00006 0.00079 D34 -3.14031 0.00000 0.00013 0.00000 0.00013 -3.14018 D35 -3.14126 0.00000 0.00010 0.00000 0.00010 -3.14116 D36 0.00088 0.00000 0.00018 0.00000 0.00018 0.00105 D37 -3.13842 0.00000 -0.00047 0.00000 -0.00047 -3.13889 D38 -0.00121 0.00000 -0.00004 0.00000 -0.00004 -0.00125 D39 0.00262 0.00000 -0.00055 0.00000 -0.00055 0.00207 D40 3.13983 0.00000 -0.00011 0.00000 -0.00011 3.13971 D41 3.13821 0.00000 0.00041 0.00000 0.00041 3.13862 D42 -0.00222 0.00000 0.00035 0.00000 0.00035 -0.00187 D43 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D44 -3.13960 0.00000 -0.00007 0.00000 -0.00007 -3.13968 D45 0.00003 0.00000 0.00004 0.00000 0.00004 0.00007 D46 3.14153 0.00000 0.00002 0.00000 0.00002 3.14154 D47 3.14048 0.00000 0.00010 0.00000 0.00010 3.14058 D48 -0.00121 0.00000 0.00007 0.00000 0.00007 -0.00114 D49 -0.00051 0.00000 -0.00006 0.00000 -0.00006 -0.00057 D50 -3.14131 0.00000 -0.00010 0.00000 -0.00010 -3.14141 D51 3.14020 0.00000 -0.00002 0.00000 -0.00002 3.14018 D52 -0.00060 0.00000 -0.00006 0.00000 -0.00006 -0.00066 D53 0.00027 0.00000 0.00005 0.00000 0.00005 0.00032 D54 3.14042 0.00000 0.00005 0.00000 0.00005 3.14046 D55 -3.14044 0.00000 0.00001 0.00000 0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00016 0.00000 0.00004 0.00000 0.00004 0.00019 D58 -3.14065 0.00000 0.00004 0.00000 0.00004 -3.14061 D59 3.14096 0.00000 0.00008 0.00000 0.00008 3.14104 D60 0.00015 0.00000 0.00008 0.00000 0.00008 0.00023 D61 0.00043 0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D63 3.14124 0.00000 -0.00001 0.00000 -0.00001 3.14123 D64 0.00065 0.00000 -0.00001 0.00000 -0.00001 0.00064 D65 -3.13972 0.00000 -0.00007 0.00000 -0.00007 -3.13978 D66 -0.00066 0.00000 -0.00001 0.00000 -0.00001 -0.00066 D67 0.00086 0.00000 -0.00007 0.00000 -0.00007 0.00079 D68 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D69 3.13936 0.00000 0.00004 0.00000 0.00004 3.13940 D70 -0.00076 0.00000 0.00005 0.00000 0.00005 -0.00071 D71 0.00031 0.00000 -0.00002 0.00000 -0.00002 0.00029 D72 -3.13981 0.00000 -0.00001 0.00000 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.029123 0.001800 NO RMS Displacement 0.008595 0.001200 NO Predicted change in Energy=-1.507620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 21:42:31 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236631 0.490730 -0.921674 2 7 0 -0.607656 1.605605 -0.703672 3 8 0 -1.652227 1.521257 -0.012708 4 8 0 -0.246765 2.671375 -1.213116 5 6 0 0.131036 -0.795401 -0.450116 6 16 0 1.490575 -1.911081 -0.808186 7 16 0 -1.104640 -1.657338 0.427046 8 80 0 3.445431 -0.571561 -0.248242 9 80 0 -3.248585 -0.455137 0.242781 10 6 0 -7.701564 1.614860 0.022771 11 6 0 -7.599847 0.233270 0.197094 12 6 0 -6.343683 -0.375863 0.263433 13 6 0 -5.178704 0.397018 0.156272 14 6 0 -5.285571 1.784871 -0.019370 15 6 0 -6.544599 2.388659 -0.085530 16 6 0 6.954311 2.065767 -0.306032 17 6 0 7.450189 1.997420 0.997141 18 6 0 6.807497 1.198554 1.944537 19 6 0 5.669984 0.467624 1.591426 20 6 0 5.167334 0.531627 0.283257 21 6 0 5.817340 1.336349 -0.664166 22 1 0 1.059313 0.774997 -1.560913 23 1 0 -8.679413 2.086559 -0.029031 24 1 0 -8.497798 -0.373824 0.281537 25 1 0 -6.284392 -1.452402 0.398086 26 1 0 -4.393074 2.398835 -0.106055 27 1 0 -6.618172 3.464699 -0.221743 28 1 0 7.450140 2.687240 -1.047170 29 1 0 8.334302 2.565486 1.273704 30 1 0 7.188875 1.142469 2.960808 31 1 0 5.183588 -0.147193 2.344009 32 1 0 5.446885 1.404234 -1.683540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415378 0.000000 3 O 2.335807 1.255259 0.000000 4 O 2.252515 1.235168 2.176942 0.000000 5 C 1.373918 2.524834 2.956054 3.569795 0.000000 6 S 2.711817 4.096411 4.721328 4.917441 1.794799 7 S 2.869190 3.488884 3.255257 4.707848 1.743343 8 Hg 3.446501 4.623309 5.515567 5.007987 3.328072 9 Hg 3.794384 3.480939 2.553383 4.572268 3.466659 10 C 8.072830 7.131012 6.050165 7.630050 8.208691 11 C 7.920121 7.182299 6.089097 7.874063 7.825829 12 C 6.742106 6.145202 5.068044 6.974113 6.527415 13 C 5.522373 4.805691 3.705200 5.601066 5.475665 14 C 5.743142 4.731099 3.642901 5.253617 6.015229 15 C 7.091288 6.020180 4.969205 6.404225 7.405084 16 C 6.927263 7.586384 8.628733 7.283204 7.400278 17 C 7.614945 8.244705 9.170633 8.036328 7.966455 18 C 7.203642 7.884365 8.689182 7.867820 7.367859 19 C 5.986445 6.780209 7.569555 6.908682 6.036809 20 C 5.075960 5.956339 6.897346 6.010834 5.259576 21 C 5.650283 6.430757 7.500202 6.233539 6.076531 22 H 1.079926 2.050258 3.210342 2.328745 2.135818 23 H 9.101611 8.114167 7.049906 8.535433 9.279387 24 H 8.859200 8.194090 7.109131 8.921141 8.670053 25 H 6.931181 6.541453 5.519814 7.486952 6.504523 26 H 5.073487 3.913534 2.879427 4.300202 5.548793 27 H 7.504847 6.309896 5.336785 6.496692 7.984511 28 H 7.541559 8.137322 9.234864 7.698710 8.127395 29 H 8.642717 9.208149 10.123045 8.934775 9.031095 30 H 7.989501 8.627214 9.335436 8.663022 8.074827 31 H 5.961880 6.774893 7.420661 7.077160 5.809955 32 H 5.344312 6.136625 7.294023 5.851889 5.883704 6 7 8 9 10 6 S 0.000000 7 S 2.885364 0.000000 8 Hg 2.435018 4.726316 0.000000 9 Hg 5.067932 2.464901 6.713010 0.000000 10 C 9.880191 7.374966 11.362631 4.915518 0.000000 11 C 9.393860 6.768677 11.083512 4.405619 1.396254 12 C 8.054866 5.395972 9.804430 3.096182 2.421722 13 C 7.122976 4.570743 8.687777 2.111637 2.804601 14 C 7.758766 5.433992 9.046300 3.039025 2.422334 15 C 9.141883 6.798969 10.420656 4.365624 1.396088 16 C 6.776422 8.907615 4.389884 10.524031 14.666496 17 C 7.352047 9.320266 4.918204 11.002175 15.187869 18 C 6.746627 8.547561 4.386921 10.332253 14.641699 19 C 5.374368 7.194913 3.068048 9.067039 13.512036 20 C 4.547156 6.644539 2.112929 8.473667 12.917035 21 C 5.411788 7.620152 3.072307 9.285633 13.539211 22 H 2.822694 3.814568 3.038072 4.829547 8.942393 23 H 10.955221 8.461794 12.414729 6.002333 1.086909 24 H 10.164558 7.505156 11.956608 5.249986 2.157733 25 H 7.881345 5.183886 9.790969 3.199185 3.399608 26 H 7.327052 5.248861 8.383653 3.094625 3.402546 27 H 9.746523 7.553491 10.842887 5.189896 2.157644 28 H 7.531141 9.707365 5.224536 11.225027 15.227242 29 H 8.438632 10.375099 6.004868 12.014584 16.112651 30 H 7.483322 9.112698 5.220084 10.903238 15.184874 31 H 5.165847 6.745153 3.149769 8.695489 13.210606 32 H 5.235451 7.533278 3.157478 9.098306 13.260376 11 12 13 14 15 11 C 0.000000 12 C 1.397638 0.000000 13 C 2.427017 1.402142 0.000000 14 C 2.794672 2.422467 1.402999 0.000000 15 C 2.416428 2.793693 2.427091 1.397887 0.000000 16 C 14.677694 13.532276 12.255958 12.246461 13.504572 17 C 15.174185 14.015766 12.757637 12.778031 14.042057 18 C 14.544996 13.351346 12.145344 12.265521 13.557876 19 C 13.344943 12.116238 10.943431 11.151412 12.477924 20 C 12.770958 11.546751 10.347693 10.532115 11.863978 21 C 13.489977 12.315949 11.066546 11.130659 12.420134 22 H 8.852407 7.710841 6.481084 6.607099 7.912025 23 H 2.156682 3.406566 3.891510 3.407238 2.156823 24 H 1.087202 2.154192 3.409732 3.881869 3.403092 25 H 2.147629 1.086547 2.168265 3.413480 3.880121 26 H 3.881361 3.411795 2.166404 1.086747 2.151647 27 H 3.403123 3.880806 3.409638 2.153742 1.087120 28 H 15.299421 14.190484 12.891125 12.808942 14.030917 29 H 16.139870 15.003846 13.731432 13.703370 14.941904 30 H 15.072195 13.882050 12.703470 12.841572 14.122376 31 H 12.968045 11.715761 10.604690 10.905124 12.242695 32 H 13.233487 12.082092 10.830630 10.867381 12.137480 16 17 18 19 20 16 C 0.000000 17 C 1.396004 0.000000 18 C 2.416335 1.395994 0.000000 19 C 2.793547 2.421277 1.397456 0.000000 20 C 2.427784 2.805282 2.427917 1.402875 0.000000 21 C 1.397502 2.421394 2.793695 2.421589 1.402746 22 H 6.163749 6.991513 6.746050 5.593746 4.509548 23 H 15.636192 16.162458 15.637388 14.531071 13.937279 24 H 15.654536 16.139181 15.475464 14.253065 13.695097 25 H 13.716288 14.173880 13.446808 12.166251 11.622891 26 H 11.354033 11.901305 11.449821 10.386345 9.748818 27 H 13.644648 14.197091 13.786834 12.777669 12.155497 28 H 1.086904 2.157559 3.402865 3.880443 3.409972 29 H 2.156307 1.086665 2.156305 3.405960 3.891947 30 H 3.402902 2.157594 1.086923 2.153522 3.410137 31 H 3.880125 3.398662 2.146554 1.086721 2.169738 32 H 2.146506 3.398698 3.880272 3.413563 2.169765 21 22 23 24 25 21 C 0.000000 22 H 4.874227 0.000000 23 H 14.530040 9.945333 0.000000 24 H 14.447914 9.800652 2.486548 0.000000 25 H 12.464246 7.920164 4.294508 2.464970 0.000000 26 H 10.280706 5.872137 4.298389 4.968563 4.320101 27 H 12.624087 8.244492 2.486990 4.303550 4.967241 28 H 2.153517 6.690536 16.172814 16.293321 14.417447 29 H 3.406055 8.010390 17.070237 17.115592 15.186057 30 H 3.880610 7.625780 16.175074 15.985911 13.958146 31 H 3.413453 5.753998 14.240918 13.837827 11.704903 32 H 1.086724 4.434159 14.239216 14.194266 12.252200 26 27 28 29 30 26 H 0.000000 27 H 2.469921 0.000000 28 H 11.884048 14.113936 0.000000 29 H 12.803031 15.053950 2.486568 0.000000 30 H 12.046811 14.358132 4.303308 2.486624 0.000000 31 H 10.207719 12.605966 4.967028 4.293155 2.462691 32 H 10.015113 12.326718 2.462540 4.293131 4.967194 31 32 31 H 0.000000 32 H 4.324050 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236465 0.488827 -0.920464 2 7 0 -0.607861 1.604088 -0.704591 3 8 0 -1.652660 1.520918 -0.013830 4 8 0 -0.246771 2.668999 -1.215688 5 6 0 0.130677 -0.796515 -0.446803 6 16 0 1.490299 -1.912829 -0.802573 7 16 0 -1.105312 -1.656957 0.431386 8 80 0 3.445012 -0.572438 -0.244217 9 80 0 -3.249161 -0.455001 0.244420 10 6 0 -7.702006 1.614759 0.019514 11 6 0 -7.600387 0.233457 0.196166 12 6 0 -6.344263 -0.375601 0.263928 13 6 0 -5.179226 0.397065 0.155864 14 6 0 -5.285994 1.784628 -0.022119 15 6 0 -6.544982 2.388342 -0.089696 16 6 0 6.953990 2.064688 -0.305242 17 6 0 7.449440 1.998492 0.998206 18 6 0 6.806413 1.201220 1.946718 19 6 0 5.668994 0.469738 1.594449 20 6 0 5.166775 0.531581 0.286011 21 6 0 5.817114 1.334709 -0.662535 22 1 0 1.059365 0.772007 -1.559904 23 1 0 -8.679823 2.086400 -0.033393 24 1 0 -8.498383 -0.373469 0.281323 25 1 0 -6.285048 -1.451917 0.400390 26 1 0 -4.393450 2.398422 -0.109533 27 1 0 -6.618478 3.464157 -0.227720 28 1 0 7.450080 2.684914 -1.047249 29 1 0 8.333478 2.566991 1.274114 30 1 0 7.187457 1.146814 2.963205 31 1 0 5.182333 -0.143813 2.347895 32 1 0 5.446995 1.400910 -1.682141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4829263 0.0444668 0.0421633 Leave Link 202 at Sat Feb 16 21:42:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8324372407 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 21:42:35 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 21:42:42 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 21:42:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.8255749063 Leave Link 401 at Sat Feb 16 21:43:07 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14013204388 DIIS: error= 9.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14013204388 IErMin= 1 ErrMin= 9.82D-04 ErrMax= 9.82D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.32D-05 MaxDP=2.28D-03 OVMax= 6.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.32D-05 CP: 1.00D+00 E= -1849.14045235090 Delta-E= -0.000320307019 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045235090 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.883D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.882D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=2.66D-04 DE=-3.20D-04 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045750644 Delta-E= -0.000005155544 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045750644 IErMin= 3 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-01 0.322D+00 0.708D+00 Coeff: -0.297D-01 0.322D+00 0.708D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=1.71D-04 DE=-5.16D-06 OVMax= 3.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 1.13D+00 6.82D-01 E= -1849.14045748392 Delta-E= 0.000000022530 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1849.14045750644 IErMin= 3 ErrMin= 3.44D-05 ErrMax= 3.97D-05 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.134D+00 0.517D+00 0.363D+00 Coeff: -0.135D-01 0.134D+00 0.517D+00 0.363D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.41D-04 DE= 2.25D-08 OVMax= 2.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.13D+00 7.96D-01 5.26D-01 E= -1849.14045781159 Delta-E= -0.000000327679 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1849.14045781159 IErMin= 5 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 3.60D-08 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.976D-03 0.162D+00 0.250D+00 0.588D+00 Coeff: -0.120D-02 0.976D-03 0.162D+00 0.250D+00 0.588D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=3.97D-05 DE=-3.28D-07 OVMax= 8.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.08D-07 CP: 1.00D+00 1.13D+00 8.39D-01 5.40D-01 6.60D-01 E= -1849.14045783235 Delta-E= -0.000000020757 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045783235 IErMin= 6 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 9.99D-09 BMatP= 3.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.197D-01 0.375D-01 0.126D+00 0.422D+00 0.434D+00 Coeff: 0.115D-02-0.197D-01 0.375D-01 0.126D+00 0.422D+00 0.434D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=2.28D-05 DE=-2.08D-08 OVMax= 3.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.13D+00 8.33D-01 5.84D-01 6.71D-01 CP: 4.21D-01 E= -1849.14045784290 Delta-E= -0.000000010553 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045784290 IErMin= 7 ErrMin= 9.97D-07 ErrMax= 9.97D-07 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 9.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-03-0.118D-01 0.110D-01 0.581D-01 0.214D+00 0.263D+00 Coeff-Com: 0.466D+00 Coeff: 0.759D-03-0.118D-01 0.110D-01 0.581D-01 0.214D+00 0.263D+00 Coeff: 0.466D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=4.59D-06 DE=-1.06D-08 OVMax= 6.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.13D+00 8.32D-01 5.84D-01 6.91D-01 CP: 4.35D-01 4.44D-01 E= -1849.14045784359 Delta-E= -0.000000000683 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045784359 IErMin= 8 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 4.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.498D-02 0.275D-02 0.220D-01 0.857D-01 0.113D+00 Coeff-Com: 0.265D+00 0.517D+00 Coeff: 0.331D-03-0.498D-02 0.275D-02 0.220D-01 0.857D-01 0.113D+00 Coeff: 0.265D+00 0.517D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=1.34D-06 DE=-6.83D-10 OVMax= 2.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.13D+00 8.32D-01 5.85D-01 6.91D-01 CP: 4.42D-01 4.81D-01 7.05D-01 E= -1849.14045784384 Delta-E= -0.000000000257 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1849.14045784384 IErMin= 9 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 3.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-04-0.302D-03-0.106D-02-0.119D-03 0.311D-02 0.918D-02 Coeff-Com: 0.566D-01 0.306D+00 0.626D+00 Coeff: 0.283D-04-0.302D-03-0.106D-02-0.119D-03 0.311D-02 0.918D-02 Coeff: 0.566D-01 0.306D+00 0.626D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.94D-09 MaxDP=4.99D-07 DE=-2.57D-10 OVMax= 7.92D-07 SCF Done: E(RB+HF-LYP) = -1849.14045784 A.U. after 9 cycles Convg = 0.9942D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709123042D+03 PE=-8.398795694442D+03 EE= 2.850113676315D+03 Leave Link 502 at Sat Feb 16 21:53:13 2008, MaxMem= 222822400 cpu: 604.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4304 LenP2D= 15934. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 21:53:22 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 21:53:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 21:58:28 2008, MaxMem= 222822400 cpu: 302.0 (Enter D:\g03w\l716.exe) Dipole = 1.05150142D+00-1.68509991D-01 2.30614218D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012761 -0.000010385 -0.000011895 2 7 0.000007839 0.000012783 0.000025563 3 8 -0.000002972 0.000005422 -0.000001539 4 8 -0.000009842 -0.000013135 -0.000015093 5 6 -0.000011935 -0.000000093 -0.000014845 6 16 0.000002804 -0.000011798 0.000043332 7 16 0.000005233 -0.000001739 -0.000003008 8 80 -0.000000251 0.000014470 -0.000038184 9 80 -0.000003760 0.000005770 0.000022059 10 6 -0.000000965 -0.000001499 -0.000011186 11 6 -0.000000242 0.000001275 0.000008842 12 6 -0.000000979 -0.000000776 -0.000014150 13 6 -0.000000480 -0.000003499 -0.000008784 14 6 0.000001151 0.000001248 0.000008441 15 6 0.000000140 0.000001420 0.000003373 16 6 0.000002491 -0.000005111 -0.000005141 17 6 0.000003866 -0.000004487 -0.000001419 18 6 0.000000983 0.000002392 -0.000000293 19 6 0.000003367 -0.000003731 0.000002267 20 6 -0.000003569 -0.000004658 0.000014200 21 6 -0.000008708 0.000014464 0.000006546 22 1 0.000003472 -0.000003623 0.000001903 23 1 -0.000000537 0.000000966 0.000004682 24 1 -0.000000713 -0.000001265 -0.000006307 25 1 0.000000440 0.000000821 0.000012536 26 1 0.000000512 -0.000000963 -0.000011789 27 1 0.000000107 -0.000000249 -0.000007014 28 1 0.000001602 -0.000002879 -0.000003533 29 1 -0.000003935 0.000008264 -0.000000233 30 1 0.000000183 0.000004368 0.000000332 31 1 0.000002258 0.000000083 0.000001270 32 1 -0.000000322 -0.000003859 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043332 RMS 0.000009316 Leave Link 716 at Sat Feb 16 21:58:30 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049379 RMS 0.000006258 Search for a local minimum. Step number 168 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100101102103104 105106107108109 110111112113114 115116117118119 120121122123124 125126127128129 130131132133134 135136137138139 140141142143144 145146147148149 150151152153154 155156157158159 160161162163164 165166167168 10 Eigenvalues --- 0.00024 0.00097 0.00161 0.00345 0.00495 Eigenvalues --- 0.00556 0.01487 0.01685 0.01732 0.01922 Eigenvalues --- 0.01988 0.02061 0.02074 0.02088 0.02099 Eigenvalues --- 0.02116 0.02123 0.02129 0.02133 0.02135 Eigenvalues --- 0.02136 0.02142 0.02205 0.02252 0.02568 Eigenvalues --- 0.02732 0.03582 0.03887 0.05528 0.07157 Eigenvalues --- 0.11716 0.13561 0.14708 0.14767 0.14901 Eigenvalues --- 0.15894 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16028 0.16045 Eigenvalues --- 0.16216 0.17457 0.20095 0.21981 0.22001 Eigenvalues --- 0.22002 0.22011 0.22279 0.23477 0.23493 Eigenvalues --- 0.23691 0.24452 0.24931 0.25168 0.25644 Eigenvalues --- 0.26237 0.29290 0.32131 0.35139 0.35149 Eigenvalues --- 0.35173 0.35179 0.35187 0.35196 0.35200 Eigenvalues --- 0.35212 0.35224 0.35252 0.36163 0.41627 Eigenvalues --- 0.41676 0.41810 0.41901 0.42764 0.45302 Eigenvalues --- 0.45363 0.45817 0.45922 0.46074 0.46213 Eigenvalues --- 0.46227 0.46296 0.50787 0.78461 0.89017 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.31928502D-06. Quartic linear search produced a step of -0.85946. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.00930071 RMS(Int)= 0.00002454 Iteration 2 RMS(Cart)= 0.00005052 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00001 0.00000 0.00002 0.00001 2.67469 R2 2.59633 0.00000 0.00000 0.00001 0.00001 2.59634 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37210 0.00000 0.00000 -0.00001 -0.00001 2.37208 R5 2.33413 -0.00001 0.00000 0.00001 0.00000 2.33413 R6 4.82519 0.00000 -0.00001 0.00030 0.00029 4.82548 R7 3.39168 0.00000 0.00001 -0.00005 -0.00005 3.39163 R8 3.29444 0.00000 0.00000 -0.00001 -0.00001 3.29443 R9 4.60152 0.00000 0.00000 0.00003 0.00002 4.60154 R10 4.65799 0.00001 -0.00001 0.00002 0.00002 4.65801 R11 3.99286 0.00000 0.00000 0.00000 0.00000 3.99286 R12 3.99042 0.00000 0.00000 0.00002 0.00002 3.99044 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64115 0.00000 0.00000 0.00000 0.00000 2.64116 R17 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R18 2.64966 0.00000 0.00000 0.00000 0.00000 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65128 0.00000 0.00000 0.00000 0.00000 2.65129 R21 2.64162 0.00000 0.00000 0.00000 0.00000 2.64163 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63806 0.00000 0.00000 0.00001 0.00001 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63805 0.00000 0.00000 0.00000 0.00000 2.63804 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65105 0.00000 0.00000 0.00001 0.00001 2.65106 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65081 0.00000 0.00000 -0.00001 -0.00001 2.65079 R34 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05360 A1 2.26354 0.00000 0.00000 -0.00006 -0.00006 2.26347 A2 1.91585 0.00000 0.00000 0.00005 0.00005 1.91590 A3 2.10380 0.00000 0.00000 0.00002 0.00002 2.10382 A4 2.12733 0.00001 0.00000 -0.00004 -0.00005 2.12728 A5 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 A6 2.12722 0.00000 0.00000 0.00004 0.00004 2.12726 A7 2.24894 -0.00001 0.00007 -0.00049 -0.00041 2.24852 A8 2.04340 -0.00001 0.00000 -0.00002 -0.00003 2.04338 A9 2.33228 0.00000 0.00000 -0.00006 -0.00006 2.33222 A10 1.90704 0.00001 0.00000 0.00008 0.00008 1.90713 A11 1.79290 -0.00001 0.00001 -0.00018 -0.00017 1.79273 A12 1.91532 0.00000 0.00003 0.00009 0.00012 1.91544 A13 1.41133 0.00000 0.00000 -0.00016 -0.00015 1.41118 A14 1.82863 -0.00001 -0.00006 -0.00048 -0.00056 1.82807 A15 3.04063 0.00000 0.00000 0.00010 0.00008 3.04071 A16 2.09180 0.00000 0.00000 0.00000 0.00000 2.09181 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09774 0.00000 0.00000 -0.00001 -0.00001 2.09773 A23 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 A24 2.10630 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13396 0.00000 0.00001 0.00009 0.00010 2.13406 A26 2.06456 0.00000 -0.00001 -0.00010 -0.00011 2.06445 A27 2.08466 0.00000 0.00000 0.00001 0.00002 2.08467 A28 2.09647 0.00000 0.00000 -0.00001 -0.00001 2.09646 A29 2.10167 0.00000 0.00000 0.00001 0.00001 2.10168 A30 2.08504 0.00000 0.00000 0.00001 0.00001 2.08505 A31 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08795 0.00000 0.00000 0.00000 -0.00001 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 0.00000 0.00001 0.00001 2.09210 A38 2.09554 0.00000 0.00000 0.00000 0.00000 2.09553 A39 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A40 2.09737 0.00000 0.00000 -0.00001 -0.00001 2.09736 A41 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07745 0.00000 0.00000 -0.00001 -0.00001 2.07744 A45 2.10740 0.00000 0.00000 0.00001 0.00001 2.10740 A46 2.09756 -0.00001 0.00002 -0.00021 -0.00019 2.09737 A47 2.10279 0.00001 -0.00002 0.00021 0.00018 2.10298 A48 2.08283 0.00000 0.00000 0.00001 0.00001 2.08284 A49 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09825 A50 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07729 A51 2.10763 0.00000 0.00000 0.00001 0.00001 2.10765 A52 3.16387 0.00000 0.00001 -0.00014 -0.00012 3.16374 A53 3.08347 -0.00005 0.00016 -0.00162 -0.00146 3.08200 D1 -0.02636 0.00000 -0.00003 0.00103 0.00100 -0.02537 D2 3.09481 0.00001 -0.00004 0.00097 0.00093 3.09575 D3 3.11551 0.00000 -0.00002 0.00081 0.00079 3.11630 D4 -0.04650 0.00001 -0.00003 0.00075 0.00073 -0.04578 D5 -3.03834 0.00000 -0.00002 0.00036 0.00034 -3.03800 D6 0.14010 0.00000 -0.00002 0.00041 0.00039 0.14049 D7 0.10295 0.00000 -0.00003 0.00060 0.00057 0.10352 D8 -3.00180 0.00000 -0.00003 0.00065 0.00062 -3.00118 D9 -0.58096 0.00000 0.00012 -0.00184 -0.00171 -0.58267 D10 2.58221 -0.00001 0.00013 -0.00178 -0.00165 2.58056 D11 0.77319 0.00000 -0.00014 0.00123 0.00109 0.77428 D12 -2.39165 0.00000 -0.00042 -0.00112 -0.00154 -2.39318 D13 0.81132 0.00000 0.00008 0.00012 0.00019 0.81151 D14 -2.35852 0.00000 0.00007 0.00008 0.00015 -2.35837 D15 0.31187 0.00000 -0.00005 -0.00056 -0.00061 0.31126 D16 -2.79497 0.00000 -0.00004 -0.00052 -0.00056 -2.79553 D17 1.57188 0.00003 -0.00132 0.01574 0.01442 1.58630 D18 -1.58166 0.00003 -0.00136 0.01618 0.01482 -1.56683 D19 -0.48403 0.00000 0.00009 -0.00012 -0.00003 -0.48406 D20 2.88245 -0.00001 0.00279 0.02332 0.02611 2.90856 D21 -3.13961 0.00000 0.00006 -0.00244 -0.00238 3.14119 D22 0.00588 0.00000 0.00001 -0.00287 -0.00286 0.00302 D23 -0.22773 0.00000 -0.00270 -0.02636 -0.02906 -0.25679 D24 2.91777 0.00000 -0.00275 -0.02679 -0.02954 2.88822 D25 0.00010 0.00000 0.00000 0.00006 0.00006 0.00016 D26 -3.14113 0.00000 -0.00001 0.00013 0.00012 -3.14101 D27 3.14109 0.00000 -0.00001 0.00012 0.00010 3.14119 D28 -0.00014 0.00000 -0.00002 0.00018 0.00017 0.00003 D29 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00053 D30 3.14118 0.00000 0.00000 -0.00008 -0.00008 3.14110 D31 -3.14152 0.00000 0.00001 -0.00004 -0.00004 -3.14156 D32 0.00019 0.00000 0.00001 -0.00013 -0.00012 0.00007 D33 0.00079 0.00000 0.00001 -0.00001 -0.00001 0.00079 D34 -3.14018 0.00000 0.00002 -0.00013 -0.00011 -3.14029 D35 -3.14116 0.00000 0.00001 -0.00008 -0.00007 -3.14123 D36 0.00105 -0.00001 0.00002 -0.00020 -0.00018 0.00088 D37 -3.13889 0.00000 -0.00006 -0.00054 -0.00059 -3.13949 D38 -0.00125 0.00000 0.00000 -0.00011 -0.00011 -0.00136 D39 0.00207 0.00000 -0.00007 -0.00042 -0.00048 0.00158 D40 3.13971 0.00000 -0.00001 0.00001 0.00000 3.13971 D41 3.13862 0.00000 0.00005 0.00059 0.00064 3.13926 D42 -0.00187 0.00000 0.00004 0.00078 0.00082 -0.00105 D43 0.00082 0.00000 0.00000 0.00018 0.00018 0.00099 D44 -3.13968 0.00000 -0.00001 0.00037 0.00036 -3.13932 D45 0.00007 0.00000 0.00000 -0.00013 -0.00012 -0.00005 D46 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14151 D47 3.14058 0.00000 0.00001 -0.00032 -0.00030 3.14027 D48 -0.00114 0.00000 0.00001 -0.00023 -0.00022 -0.00135 D49 -0.00057 0.00000 -0.00001 0.00006 0.00006 -0.00051 D50 -3.14141 0.00000 -0.00001 0.00011 0.00010 -3.14131 D51 3.14018 0.00000 0.00000 0.00002 0.00002 3.14020 D52 -0.00066 0.00000 -0.00001 0.00007 0.00006 -0.00060 D53 0.00032 0.00000 0.00001 -0.00005 -0.00004 0.00028 D54 3.14046 0.00000 0.00001 -0.00004 -0.00004 3.14043 D55 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00019 0.00000 0.00000 -0.00005 -0.00004 0.00015 D58 -3.14061 0.00000 0.00001 -0.00005 -0.00004 -3.14065 D59 3.14104 0.00000 0.00001 -0.00009 -0.00008 3.14095 D60 0.00023 0.00000 0.00001 -0.00010 -0.00009 0.00015 D61 0.00042 0.00000 0.00000 0.00001 0.00001 0.00044 D62 -3.14017 0.00000 0.00000 0.00002 0.00002 -3.14015 D63 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D64 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D65 -3.13978 0.00000 -0.00001 0.00008 0.00008 -3.13971 D66 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D67 0.00079 0.00000 -0.00001 0.00008 0.00007 0.00086 D68 3.13992 0.00000 0.00000 -0.00001 -0.00001 3.13991 D69 3.13940 0.00000 0.00001 -0.00007 -0.00006 3.13934 D70 -0.00071 0.00000 0.00001 -0.00007 -0.00007 -0.00078 D71 0.00029 0.00000 0.00000 0.00002 0.00002 0.00030 D72 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.035079 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-4.447805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 21:58:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237370 0.483558 -0.925182 2 7 0 -0.607127 1.599494 -0.713457 3 8 0 -1.651491 1.518870 -0.021746 4 8 0 -0.246583 2.662388 -1.229123 5 6 0 0.131550 -0.800083 -0.446924 6 16 0 1.491566 -1.917387 -0.797926 7 16 0 -1.104845 -1.657492 0.433644 8 80 0 3.445454 -0.574422 -0.242824 9 80 0 -3.248582 -0.456000 0.242321 10 6 0 -7.699499 1.618535 0.023356 11 6 0 -7.599209 0.236922 0.198317 12 6 0 -6.343680 -0.373584 0.264087 13 6 0 -5.177918 0.397943 0.155704 14 6 0 -5.283344 1.785808 -0.020717 15 6 0 -6.541747 2.390975 -0.086226 16 6 0 6.943835 2.076954 -0.302046 17 6 0 7.447608 2.000961 0.997674 18 6 0 6.813601 1.192620 1.942881 19 6 0 5.676860 0.459881 1.591029 20 6 0 5.166285 0.531568 0.286328 21 6 0 5.807592 1.345780 -0.658903 22 1 0 1.060277 0.764448 -1.565624 23 1 0 -8.676856 2.091312 -0.027908 24 1 0 -8.497779 -0.369131 0.283643 25 1 0 -6.285488 -1.450107 0.399359 26 1 0 -4.390224 2.398684 -0.108684 27 1 0 -6.614212 3.467018 -0.223015 28 1 0 7.432901 2.705803 -1.041454 29 1 0 8.331088 2.570481 1.273272 30 1 0 7.201168 1.130518 2.956458 31 1 0 5.197273 -0.162357 2.341882 32 1 0 5.430893 1.419746 -1.675559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415385 0.000000 3 O 2.335779 1.255253 0.000000 4 O 2.252529 1.235171 2.176961 0.000000 5 C 1.373922 2.524807 2.955935 3.569807 0.000000 6 S 2.711778 4.096351 4.721136 4.917461 1.794774 7 S 2.869154 3.488770 3.255069 4.707735 1.743337 8 Hg 3.446264 4.622858 5.514489 5.008079 3.327843 9 Hg 3.794429 3.480783 2.553535 4.571814 3.466806 10 C 8.073524 7.130568 6.048997 7.629174 8.209519 11 C 7.920546 7.181723 6.088281 7.872838 7.826643 12 C 6.742349 6.144646 5.067516 6.972904 6.528096 13 C 5.522770 4.805341 3.704545 5.600315 5.476210 14 C 5.743884 4.730921 3.641650 5.253342 6.015776 15 C 7.092144 6.019932 4.967829 6.403825 7.405798 16 C 6.921263 7.577219 8.617985 7.273535 7.396321 17 C 7.614948 8.244265 9.168710 8.037206 7.966017 18 C 7.209395 7.892331 8.696205 7.878326 7.371013 19 C 5.993324 6.789541 7.578076 6.920366 6.040797 20 C 5.075851 5.955864 6.895777 6.011333 5.259231 21 C 5.642845 6.419966 7.488247 6.221867 6.071829 22 H 1.079926 2.050298 3.210357 2.328795 2.135832 23 H 9.102384 8.113716 7.048651 8.534550 9.280288 24 H 8.859525 8.193418 7.108409 8.919687 8.670916 25 H 6.931173 6.540812 5.519609 7.485516 6.505160 26 H 5.074348 3.913603 2.877897 4.300546 5.549140 27 H 7.505881 6.309775 5.335203 6.496645 7.985211 28 H 7.531770 8.122410 9.218177 7.681899 8.121233 29 H 8.642726 9.207692 10.121010 8.935707 9.030625 30 H 7.998761 8.640468 9.348267 8.679557 8.080206 31 H 5.974241 6.791927 7.437663 7.096959 5.817704 32 H 5.330308 6.116831 7.273588 5.828995 5.875390 6 7 8 9 10 6 S 0.000000 7 S 2.885422 0.000000 8 Hg 2.435030 4.726084 0.000000 9 Hg 5.068211 2.464912 6.712638 0.000000 10 C 9.881949 7.374967 11.361773 4.915517 0.000000 11 C 9.395517 6.769116 11.083206 4.405682 1.396254 12 C 8.056195 5.396532 9.804307 3.096272 2.421722 13 C 7.124056 4.570774 8.687166 2.111648 2.804591 14 C 7.759969 5.433471 9.044995 3.038939 2.422339 15 C 9.143446 6.798547 10.419323 4.365564 1.396088 16 C 6.777013 8.903291 4.389986 10.516537 14.654121 17 C 7.352012 9.319167 4.918198 11.000713 15.183228 18 C 6.745978 8.550013 4.386816 10.337184 14.645684 19 C 5.373565 7.198218 3.067894 9.073112 13.517657 20 C 4.547147 6.643851 2.112930 8.472733 12.914296 21 C 5.412547 7.615451 3.072457 9.277548 13.527060 22 H 2.822696 3.814527 3.038330 4.829536 8.943600 23 H 10.957162 8.461791 12.413812 6.002331 1.086910 24 H 10.166312 7.505854 11.956594 5.250079 2.157735 25 H 7.882539 5.184906 9.791346 3.199330 3.399613 26 H 7.327959 5.247894 8.381838 3.094474 3.402552 27 H 9.748127 7.552809 10.841149 5.189805 2.157645 28 H 7.532108 9.700896 5.224694 11.213347 15.208731 29 H 8.438595 10.373888 6.004863 12.012959 16.107396 30 H 7.482291 9.117425 5.219924 10.912417 15.194444 31 H 5.164377 6.752295 3.149503 8.707861 13.223988 32 H 5.236887 7.525556 3.157753 9.084600 13.241337 11 12 13 14 15 11 C 0.000000 12 C 1.397640 0.000000 13 C 2.427013 1.402142 0.000000 14 C 2.794683 2.422478 1.403000 0.000000 15 C 2.416431 2.793696 2.427084 1.397890 0.000000 16 C 14.667522 13.523450 12.246041 12.233881 13.490964 17 C 15.170943 14.013431 12.754705 12.773432 14.036702 18 C 14.549431 13.356099 12.149981 12.269624 13.561661 19 C 13.350782 12.122245 10.949438 11.157146 12.483456 20 C 12.769197 11.545522 10.345891 10.529110 11.860616 21 C 13.479862 12.306971 11.056374 11.117993 12.406714 22 H 8.853048 7.711130 6.481694 6.608437 7.913594 23 H 2.156679 3.406565 3.891501 3.407243 2.156824 24 H 1.087203 2.154193 3.409729 3.881880 3.403095 25 H 2.147637 1.086548 2.168264 3.413488 3.880126 26 H 3.881371 3.411805 2.166409 1.086746 2.151653 27 H 3.403125 3.880809 3.409632 2.153741 1.087120 28 H 15.283872 14.176786 12.876031 12.790277 14.010795 29 H 16.136151 15.001159 13.728150 13.698280 14.935919 30 H 15.081678 13.891511 12.713090 12.851305 14.132034 31 H 12.980918 11.728403 10.617810 10.918817 12.256418 32 H 13.217187 12.067262 10.814086 10.847459 12.116656 16 17 18 19 20 16 C 0.000000 17 C 1.396007 0.000000 18 C 2.416342 1.395993 0.000000 19 C 2.793544 2.421270 1.397457 0.000000 20 C 2.427774 2.805275 2.427922 1.402880 0.000000 21 C 1.397502 2.421398 2.793706 2.421591 1.402740 22 H 6.159185 6.992673 6.752309 5.600898 4.510351 23 H 15.623103 16.157299 15.641161 14.536564 13.934278 24 H 15.645122 16.136374 15.480004 14.258925 13.693719 25 H 13.709381 14.172713 13.451863 12.172342 11.622518 26 H 11.340274 11.896071 11.453786 10.392025 9.745206 27 H 13.629350 14.190638 13.790220 12.782961 12.151396 28 H 1.086904 2.157559 3.402868 3.880440 3.409964 29 H 2.156308 1.086666 2.156303 3.405954 3.891940 30 H 3.402912 2.157600 1.086924 2.153524 3.410144 31 H 3.880123 3.398655 2.146551 1.086723 2.169746 32 H 2.146499 3.398696 3.880280 3.413567 2.169764 21 22 23 24 25 21 C 0.000000 22 H 4.867966 0.000000 23 H 14.517341 9.946702 0.000000 24 H 14.438593 9.801083 2.486547 0.000000 25 H 12.457106 7.919954 4.294513 2.464981 0.000000 26 H 10.266782 5.873786 4.298396 4.968574 4.320107 27 H 12.609158 8.246469 2.486992 4.303553 4.967245 28 H 2.153518 6.682362 16.153301 16.278750 14.406309 29 H 3.406057 8.011603 17.064373 17.112319 15.184635 30 H 3.880622 7.635036 16.184598 15.995307 13.967401 31 H 3.413456 5.765614 14.254345 13.850399 11.716889 32 H 1.086721 4.420835 14.219505 14.179085 12.239891 26 27 28 29 30 26 H 0.000000 27 H 2.469925 0.000000 28 H 11.863839 14.091511 0.000000 29 H 12.797308 15.046749 2.486565 0.000000 30 H 12.056688 14.367777 4.303315 2.486629 0.000000 31 H 10.221756 12.619914 4.967026 4.293149 2.462687 32 H 9.993386 12.303892 2.462534 4.293126 4.967203 31 32 31 H 0.000000 32 H 4.324056 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236598 0.486661 -0.923718 2 7 0 -0.608043 1.602001 -0.709446 3 8 0 -1.652279 1.519717 -0.017738 4 8 0 -0.247755 2.666063 -1.222876 5 6 0 0.131063 -0.798026 -0.448214 6 16 0 1.491201 -1.914351 -0.801850 7 16 0 -1.105049 -1.657532 0.430707 8 80 0 3.444965 -0.572273 -0.244174 9 80 0 -3.249009 -0.455975 0.242331 10 6 0 -7.700296 1.618311 0.028577 11 6 0 -7.599755 0.236339 0.200541 12 6 0 -6.344117 -0.374105 0.264786 13 6 0 -5.178497 0.397842 0.157875 14 6 0 -5.284176 1.786067 -0.015533 15 6 0 -6.542686 2.391172 -0.079528 16 6 0 6.942910 2.079788 -0.298252 17 6 0 7.446911 2.001072 1.001219 18 6 0 6.813190 1.190590 1.944783 19 6 0 5.676508 0.458430 1.591538 20 6 0 5.165706 0.532850 0.287079 21 6 0 5.806725 1.349203 -0.656499 22 1 0 1.059353 0.769065 -1.563687 23 1 0 -8.677737 2.091040 -0.021504 24 1 0 -8.498214 -0.370041 0.284706 25 1 0 -6.285730 -1.450908 0.397725 26 1 0 -4.391169 2.399275 -0.102324 27 1 0 -6.615347 3.467496 -0.213982 28 1 0 7.431753 2.710310 -1.036382 29 1 0 8.330344 2.570138 1.277899 30 1 0 7.200934 1.126364 2.958159 31 1 0 5.197145 -0.165505 2.341126 32 1 0 5.429846 1.425302 -1.672930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4823042 0.0444805 0.0421699 Leave Link 202 at Sat Feb 16 21:58:35 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 358 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 358 basis functions, 748 primitive gaussians, 383 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2066.8861047734 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 21:58:37 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15935. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 358 RedAO= T NBF= 358 NBsUse= 358 1.00D-06 NBFU= 358 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2065 NPtTot= 283398 NUsed= 292756 NTot= 292772 NSgBfM= 356 356 356 356. Leave Link 302 at Sat Feb 16 21:58:43 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 21:58:46 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Defaulting to unpruned grid for atomic number 80. Harris En= 20804.7998897262 Leave Link 401 at Sat Feb 16 21:59:09 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 292755 words used for storage of precomputed grid. IEnd= 790786 IEndB= 790786 NGot= 222822400 MDV= 222195327 LenX= 222195327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1849.14013638275 DIIS: error= 9.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1849.14013638275 IErMin= 1 ErrMin= 9.79D-04 ErrMax= 9.79D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.26D-05 MaxDP=2.38D-03 OVMax= 6.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.26D-05 CP: 1.00D+00 E= -1849.14045166634 Delta-E= -0.000315283590 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1849.14045166634 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.895D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.893D-01 0.109D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.11D-06 MaxDP=2.77D-04 DE=-3.15D-04 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.07D-06 CP: 1.00D+00 1.12D+00 E= -1849.14045690010 Delta-E= -0.000005233763 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1849.14045690010 IErMin= 3 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-01 0.235D+00 0.788D+00 Coeff: -0.228D-01 0.235D+00 0.788D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=6.84D-05 DE=-5.23D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.13D+00 8.71D-01 E= -1849.14045702125 Delta-E= -0.000000121146 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1849.14045702125 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.463D-01 0.334D+00 0.626D+00 Coeff: -0.563D-02 0.463D-01 0.334D+00 0.626D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.96D-07 MaxDP=6.40D-05 DE=-1.21D-07 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.48D-07 CP: 1.00D+00 1.13D+00 9.26D-01 7.49D-01 E= -1849.14045701938 Delta-E= 0.000000001873 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1849.14045702125 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 4.36D-08 BMatP= 3.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.254D-01 0.669D-01 0.536D+00 0.422D+00 Coeff: 0.137D-02-0.254D-01 0.669D-01 0.536D+00 0.422D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=4.52D-05 DE= 1.87D-09 OVMax= 7.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.14D+00 9.40D-01 8.24D-01 4.47D-01 E= -1849.14045705527 Delta-E= -0.000000035894 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1849.14045705527 IErMin= 6 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.208D-01 0.269D-01 0.344D+00 0.301D+00 0.348D+00 Coeff: 0.131D-02-0.208D-01 0.269D-01 0.344D+00 0.301D+00 0.348D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=8.47D-06 DE=-3.59D-08 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 1.00D+00 1.14D+00 9.39D-01 8.40D-01 4.42D-01 CP: 3.85D-01 E= -1849.14045705835 Delta-E= -0.000000003084 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1849.14045705835 IErMin= 7 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-03-0.823D-02 0.681D-02 0.127D+00 0.116D+00 0.180D+00 Coeff-Com: 0.578D+00 Coeff: 0.541D-03-0.823D-02 0.681D-02 0.127D+00 0.116D+00 0.180D+00 Coeff: 0.578D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=2.07D-06 DE=-3.08D-09 OVMax= 2.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 1.14D+00 9.39D-01 8.43D-01 4.44D-01 CP: 3.85D-01 6.58D-01 E= -1849.14045705855 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1849.14045705855 IErMin= 8 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 9.77D-12 BMatP= 7.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-04-0.104D-02-0.104D-02 0.129D-01 0.138D-01 0.411D-01 Coeff-Com: 0.303D+00 0.631D+00 Coeff: 0.799D-04-0.104D-02-0.104D-02 0.129D-01 0.138D-01 0.411D-01 Coeff: 0.303D+00 0.631D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.21D-06 DE=-1.99D-10 OVMax= 1.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.14D+00 9.39D-01 8.43D-01 4.45D-01 CP: 3.95D-01 7.57D-01 8.05D-01 E= -1849.14045705849 Delta-E= 0.000000000059 Rises=F Damp=F DIIS: error= 7.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1849.14045705855 IErMin= 9 ErrMin= 7.63D-08 ErrMax= 7.63D-08 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 9.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.381D-03-0.162D-02-0.792D-02-0.577D-02 0.441D-02 Coeff-Com: 0.126D+00 0.404D+00 0.481D+00 Coeff: -0.171D-04 0.381D-03-0.162D-02-0.792D-02-0.577D-02 0.441D-02 Coeff: 0.126D+00 0.404D+00 0.481D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=3.22D-07 DE= 5.91D-11 OVMax= 5.78D-07 SCF Done: E(RB+HF-LYP) = -1849.14045706 A.U. after 9 cycles Convg = 0.6439D-08 -V/T = 2.1326 S**2 = 0.0000 KE= 1.632709086928D+03 PE=-8.398903058299D+03 EE= 2.850167409539D+03 Leave Link 502 at Sat Feb 16 22:09:08 2008, MaxMem= 222822400 cpu: 597.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 42917 LenC2= 4305 LenP2D= 15935. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 22:09:17 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 22:09:19 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 22:14:22 2008, MaxMem= 222822400 cpu: 301.0 (Enter D:\g03w\l716.exe) Dipole = 1.05108369D+00-1.67470735D-01 2.32780059D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007067 -0.000005112 -0.000005417 2 7 0.000002201 0.000006899 0.000011120 3 8 -0.000000114 0.000002048 -0.000000793 4 8 -0.000004636 -0.000008390 -0.000009080 5 6 -0.000006432 -0.000001475 -0.000009500 6 16 0.000001210 -0.000008010 0.000026297 7 16 -0.000001870 -0.000015105 -0.000036978 8 80 0.000000295 0.000007246 -0.000017093 9 80 0.000007778 0.000036145 0.000100380 10 6 -0.000000474 -0.000000596 -0.000006608 11 6 0.000000106 0.000000578 0.000004760 12 6 0.000000469 0.000000748 -0.000003052 13 6 -0.000006762 -0.000018827 -0.000052152 14 6 0.000000896 -0.000000833 0.000000203 15 6 0.000000562 0.000000405 -0.000000233 16 6 0.000000977 -0.000002998 -0.000003733 17 6 0.000001791 -0.000000824 -0.000002092 18 6 0.000000388 0.000002631 0.000000367 19 6 0.000002288 -0.000001224 0.000001006 20 6 -0.000001059 -0.000002897 0.000008026 21 6 -0.000005585 0.000007050 0.000003270 22 1 0.000001635 -0.000003772 0.000001220 23 1 -0.000000358 0.000000513 0.000000798 24 1 -0.000000511 -0.000000358 -0.000002237 25 1 0.000000040 0.000000920 0.000008521 26 1 -0.000000012 -0.000000699 -0.000007477 27 1 0.000000046 -0.000000361 -0.000006368 28 1 0.000001043 -0.000002762 -0.000003398 29 1 -0.000001928 0.000005323 -0.000001400 30 1 0.000000126 0.000004953 0.000000280 31 1 0.000001010 0.000002372 0.000002039 32 1 -0.000000188 -0.000003587 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100380 RMS 0.000013863 Leave Link 716 at Sat Feb 16 22:14:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023066 RMS 0.000003474 Search for a local minimum. Step number 169 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111112113114115 116117118119120 121122123124125 126127128129130 131132133134135 136137138139140 141142143144145 146147148149150 151152153154155 156157158159160 161162163164165 166167168169 10 Trust test=-1.90D+00 RLast= 4.95D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.87483. Iteration 1 RMS(Cart)= 0.00893858 RMS(Int)= 0.00002394 Iteration 2 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67469 0.00001 -0.00001 0.00000 -0.00001 2.67468 R2 2.59634 0.00000 -0.00001 0.00000 -0.00001 2.59633 R3 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R4 2.37208 0.00000 0.00001 0.00000 0.00001 2.37209 R5 2.33413 0.00000 0.00000 0.00000 0.00000 2.33413 R6 4.82548 0.00000 -0.00027 0.00000 -0.00027 4.82522 R7 3.39163 0.00000 0.00005 0.00000 0.00005 3.39168 R8 3.29443 0.00000 0.00001 0.00000 0.00001 3.29444 R9 4.60154 0.00000 -0.00002 0.00000 -0.00002 4.60152 R10 4.65801 0.00000 -0.00002 0.00000 -0.00002 4.65799 R11 3.99286 0.00000 0.00000 0.00000 0.00000 3.99286 R12 3.99044 0.00000 -0.00002 0.00000 -0.00002 3.99042 R13 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R14 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.64116 0.00000 0.00000 0.00000 0.00000 2.64115 R17 2.05452 0.00000 0.00000 0.00000 0.00000 2.05451 R18 2.64966 0.00000 0.00000 0.00000 0.00000 2.64966 R19 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R20 2.65129 0.00000 0.00000 0.00000 0.00000 2.65128 R21 2.64163 0.00000 0.00000 0.00000 0.00000 2.64162 R22 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R23 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R24 2.63807 0.00000 -0.00001 0.00000 -0.00001 2.63807 R25 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R26 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R27 2.63804 0.00000 0.00000 0.00000 0.00000 2.63805 R28 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R29 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R30 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R31 2.65106 0.00000 -0.00001 0.00000 -0.00001 2.65105 R32 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R33 2.65079 0.00000 0.00001 0.00000 0.00001 2.65080 R34 2.05360 0.00000 0.00001 0.00000 0.00001 2.05361 A1 2.26347 0.00000 0.00006 0.00000 0.00006 2.26353 A2 1.91590 0.00000 -0.00004 0.00000 -0.00004 1.91586 A3 2.10382 0.00000 -0.00002 0.00000 -0.00002 2.10380 A4 2.12728 0.00000 0.00004 0.00000 0.00004 2.12732 A5 2.02846 0.00000 -0.00001 0.00000 -0.00001 2.02845 A6 2.12726 0.00000 -0.00003 0.00000 -0.00003 2.12723 A7 2.24852 0.00000 0.00043 0.00000 0.00043 2.24896 A8 2.04338 -0.00001 0.00002 0.00000 0.00002 2.04339 A9 2.33222 0.00000 0.00005 0.00000 0.00005 2.33227 A10 1.90713 0.00001 -0.00007 0.00000 -0.00007 1.90705 A11 1.79273 0.00000 0.00016 0.00000 0.00016 1.79289 A12 1.91544 0.00000 -0.00008 0.00000 -0.00008 1.91537 A13 1.41118 0.00000 0.00014 0.00000 0.00014 1.41132 A14 1.82807 0.00000 0.00043 0.00000 0.00043 1.82850 A15 3.04071 0.00000 -0.00008 0.00000 -0.00008 3.04064 A16 2.09181 0.00000 0.00000 0.00000 0.00000 2.09180 A17 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A18 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A21 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A22 2.09773 0.00000 0.00001 0.00000 0.00001 2.09774 A23 2.07916 0.00000 -0.00001 0.00000 -0.00001 2.07915 A24 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A25 2.13406 0.00000 -0.00008 0.00000 -0.00008 2.13398 A26 2.06445 0.00000 0.00009 0.00000 0.00009 2.06454 A27 2.08467 0.00000 -0.00001 0.00000 -0.00001 2.08466 A28 2.09646 0.00000 0.00001 0.00000 0.00001 2.09647 A29 2.10168 0.00000 -0.00001 0.00000 -0.00001 2.10167 A30 2.08505 0.00000 -0.00001 0.00000 -0.00001 2.08505 A31 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A32 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A33 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A34 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A35 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A37 2.09210 0.00000 -0.00001 0.00000 -0.00001 2.09210 A38 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A39 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A40 2.09736 0.00000 0.00001 0.00000 0.00001 2.09737 A41 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A42 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A43 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A44 2.07744 0.00000 0.00001 0.00000 0.00001 2.07745 A45 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A46 2.09737 0.00000 0.00019 0.00000 0.00019 2.09756 A47 2.10298 0.00000 -0.00018 0.00000 -0.00018 2.10279 A48 2.08284 0.00000 -0.00001 0.00000 -0.00001 2.08283 A49 2.09825 0.00000 0.00001 0.00000 0.00001 2.09825 A50 2.07729 0.00000 0.00001 0.00000 0.00001 2.07730 A51 2.10765 0.00000 -0.00001 0.00000 -0.00001 2.10763 A52 3.16374 0.00000 0.00012 0.00000 0.00012 3.16386 A53 3.08200 -0.00002 0.00144 0.00000 0.00144 3.08344 D1 -0.02537 0.00000 -0.00090 0.00000 -0.00090 -0.02627 D2 3.09575 0.00001 -0.00086 0.00000 -0.00086 3.09489 D3 3.11630 0.00000 -0.00071 0.00000 -0.00071 3.11558 D4 -0.04578 0.00001 -0.00066 0.00000 -0.00066 -0.04644 D5 -3.03800 0.00000 -0.00032 0.00000 -0.00032 -3.03832 D6 0.14049 0.00000 -0.00036 0.00000 -0.00036 0.14013 D7 0.10352 0.00000 -0.00053 0.00000 -0.00053 0.10298 D8 -3.00118 0.00000 -0.00057 0.00000 -0.00057 -3.00175 D9 -0.58267 0.00000 0.00163 0.00000 0.00163 -0.58105 D10 2.58056 -0.00001 0.00157 0.00000 0.00157 2.58213 D11 0.77428 0.00000 -0.00110 0.00000 -0.00110 0.77318 D12 -2.39318 0.00000 0.00092 0.00000 0.00092 -2.39226 D13 0.81151 0.00000 -0.00009 0.00000 -0.00009 0.81142 D14 -2.35837 0.00000 -0.00006 0.00000 -0.00006 -2.35843 D15 0.31126 0.00000 0.00049 0.00000 0.00049 0.31174 D16 -2.79553 0.00000 0.00045 0.00000 0.00045 -2.79509 D17 1.58630 0.00002 -0.01396 0.00000 -0.01396 1.57234 D18 -1.56683 0.00002 -0.01435 0.00000 -0.01435 -1.58119 D19 -0.48406 0.00000 0.00011 0.00000 0.00011 -0.48395 D20 2.90856 -0.00001 -0.02000 0.00000 -0.02000 2.88856 D21 3.14119 0.00000 0.00214 0.00000 0.00214 -3.13985 D22 0.00302 0.00000 0.00251 0.00000 0.00251 0.00553 D23 -0.25679 0.00001 0.02268 0.00000 0.02268 -0.23412 D24 2.88822 0.00001 0.02304 0.00000 0.02304 2.91127 D25 0.00016 0.00000 -0.00005 0.00000 -0.00005 0.00011 D26 -3.14101 0.00000 -0.00012 0.00000 -0.00012 -3.14112 D27 3.14119 0.00000 -0.00010 0.00000 -0.00010 3.14109 D28 0.00003 0.00000 -0.00016 0.00000 -0.00016 -0.00014 D29 -0.00053 0.00000 -0.00001 0.00000 -0.00001 -0.00054 D30 3.14110 0.00000 0.00007 0.00000 0.00007 3.14117 D31 -3.14156 0.00000 0.00004 0.00000 0.00004 -3.14152 D32 0.00007 0.00000 0.00012 0.00000 0.00012 0.00019 D33 0.00079 0.00000 0.00001 0.00000 0.00001 0.00080 D34 -3.14029 0.00000 0.00012 0.00000 0.00012 -3.14018 D35 -3.14123 0.00000 0.00007 0.00000 0.00007 -3.14116 D36 0.00088 0.00000 0.00018 0.00000 0.00018 0.00105 D37 -3.13949 0.00000 0.00046 0.00000 0.00046 -3.13903 D38 -0.00136 0.00000 0.00009 0.00000 0.00009 -0.00127 D39 0.00158 0.00000 0.00036 0.00000 0.00036 0.00194 D40 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D41 3.13926 0.00000 -0.00051 0.00000 -0.00051 3.13875 D42 -0.00105 0.00000 -0.00068 0.00000 -0.00068 -0.00173 D43 0.00099 0.00000 -0.00015 0.00000 -0.00015 0.00084 D44 -3.13932 0.00000 -0.00032 0.00000 -0.00032 -3.13964 D45 -0.00005 0.00000 0.00011 0.00000 0.00011 0.00006 D46 3.14151 0.00000 0.00003 0.00000 0.00003 3.14154 D47 3.14027 0.00000 0.00028 0.00000 0.00028 3.14055 D48 -0.00135 0.00000 0.00020 0.00000 0.00020 -0.00115 D49 -0.00051 0.00000 -0.00006 0.00000 -0.00006 -0.00057 D50 -3.14131 0.00000 -0.00010 0.00000 -0.00010 -3.14141 D51 3.14020 0.00000 -0.00002 0.00000 -0.00002 3.14018 D52 -0.00060 0.00000 -0.00006 0.00000 -0.00006 -0.00066 D53 0.00028 0.00000 0.00004 0.00000 0.00004 0.00033 D54 3.14043 0.00000 0.00004 0.00000 0.00004 3.14046 D55 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14043 D56 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D57 0.00015 0.00000 0.00004 0.00000 0.00004 0.00019 D58 -3.14065 0.00000 0.00004 0.00000 0.00004 -3.14061 D59 3.14095 0.00000 0.00008 0.00000 0.00008 3.14104 D60 0.00015 0.00000 0.00009 0.00000 0.00009 0.00023 D61 0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00042 D62 -3.14015 0.00000 -0.00002 0.00000 -0.00002 -3.14017 D63 3.14125 0.00000 -0.00001 0.00000 -0.00001 3.14123 D64 0.00066 0.00000 -0.00002 0.00000 -0.00002 0.00064 D65 -3.13971 0.00000 -0.00007 0.00000 -0.00007 -3.13978 D66 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D67 0.00086 0.00000 -0.00007 0.00000 -0.00007 0.00079 D68 3.13991 0.00000 0.00001 0.00000 0.00001 3.13991 D69 3.13934 0.00000 0.00006 0.00000 0.00006 3.13940 D70 -0.00078 0.00000 0.00006 0.00000 0.00006 -0.00071 D71 0.00030 0.00000 -0.00002 0.00000 -0.00002 0.00029 D72 -3.13981 0.00000 -0.00001 0.00000 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.034116 0.001800 NO RMS Displacement 0.008934 0.001200 NO Predicted change in Energy=-1.307259D-06 Optimization stopped. -- Number of steps exceeded, NStep= 169 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4154 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3739 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2553 -DE/DX = 0.0 ! ! R5 R(2,4) 1.2352 -DE/DX = 0.0 ! ! R6 R(3,9) 2.5534 -DE/DX = 0.0 ! ! R7 R(5,6) 1.7948 -DE/DX = 0.0 ! ! R8 R(5,7) 1.7433 -DE/DX = 0.0 ! ! R9 R(6,8) 2.435 -DE/DX = 0.0 ! ! R10 R(7,9) 2.4649 -DE/DX = 0.0 ! ! R11 R(8,20) 2.1129 -DE/DX = 0.0 ! ! R12 R(9,13) 2.1116 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3963 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3961 -DE/DX = 0.0 ! ! R15 R(10,23) 1.0869 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3976 -DE/DX = 0.0 ! ! R17 R(11,24) 1.0872 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4021 -DE/DX = 0.0 ! ! R19 R(12,25) 1.0865 -DE/DX = 0.0 ! ! R20 R(13,14) 1.403 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3979 -DE/DX = 0.0 ! ! R22 R(14,26) 1.0867 -DE/DX = 0.0 ! ! R23 R(15,27) 1.0871 -DE/DX = 0.0 ! ! R24 R(16,17) 1.396 -DE/DX = 0.0 ! ! R25 R(16,21) 1.3975 -DE/DX = 0.0 ! ! R26 R(16,28) 1.0869 -DE/DX = 0.0 ! ! R27 R(17,18) 1.396 -DE/DX = 0.0 ! ! R28 R(17,29) 1.0867 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3975 -DE/DX = 0.0 ! ! R30 R(18,30) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.4029 -DE/DX = 0.0 ! ! R32 R(19,31) 1.0867 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4027 -DE/DX = 0.0 ! ! R34 R(21,32) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,5) 129.6907 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.7705 -DE/DX = 0.0 ! ! A3 A(5,1,22) 120.5388 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8864 -DE/DX = 0.0 ! ! A5 A(1,2,4) 116.2218 -DE/DX = 0.0 ! ! A6 A(3,2,4) 121.8811 -DE/DX = 0.0 ! ! A7 A(2,3,9) 128.8558 -DE/DX = 0.0 ! ! A8 A(1,5,6) 117.0779 -DE/DX = 0.0 ! ! A9 A(1,5,7) 133.6294 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2661 -DE/DX = 0.0 ! ! A11 A(5,6,8) 102.725 -DE/DX = 0.0 ! ! A12 A(5,7,9) 109.7425 -DE/DX = 0.0 ! ! A13 A(3,9,7) 80.8625 -DE/DX = 0.0 ! ! A14 A(3,9,13) 104.7654 -DE/DX = 0.0 ! ! A15 A(7,9,13) 174.2156 -DE/DX = 0.0 ! ! A16 A(11,10,15) 119.8516 -DE/DX = 0.0 ! ! A17 A(11,10,23) 120.0605 -DE/DX = 0.0 ! ! A18 A(15,10,23) 120.0879 -DE/DX = 0.0 ! ! A19 A(10,11,12) 120.1758 -DE/DX = 0.0 ! ! A20 A(10,11,24) 120.1367 -DE/DX = 0.0 ! ! A21 A(12,11,24) 119.6876 -DE/DX = 0.0 ! ! A22 A(11,12,13) 120.1914 -DE/DX = 0.0 ! ! A23 A(11,12,25) 119.1268 -DE/DX = 0.0 ! ! A24 A(13,12,25) 120.6818 -DE/DX = 0.0 ! ! A25 A(9,13,12) 122.2679 -DE/DX = 0.0 ! ! A26 A(9,13,14) 118.2895 -DE/DX = 0.0 ! ! A27 A(12,13,14) 119.4423 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.1187 -DE/DX = 0.0 ! ! A29 A(13,14,26) 120.417 -DE/DX = 0.0 ! ! A30 A(15,14,26) 119.4643 -DE/DX = 0.0 ! ! A31 A(10,15,14) 120.2203 -DE/DX = 0.0 ! ! A32 A(10,15,27) 120.1488 -DE/DX = 0.0 ! ! A33 A(14,15,27) 119.6309 -DE/DX = 0.0 ! ! A34 A(17,16,21) 120.1764 -DE/DX = 0.0 ! ! A35 A(17,16,28) 120.1647 -DE/DX = 0.0 ! ! A36 A(21,16,28) 119.6589 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.8683 -DE/DX = 0.0 ! ! A38 A(16,17,29) 120.0655 -DE/DX = 0.0 ! ! A39 A(18,17,29) 120.0662 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.1707 -DE/DX = 0.0 ! ! A41 A(17,18,30) 120.1674 -DE/DX = 0.0 ! ! A42 A(19,18,30) 119.6618 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.226 -DE/DX = 0.0 ! ! A44 A(18,19,31) 119.0289 -DE/DX = 0.0 ! ! A45 A(20,19,31) 120.745 -DE/DX = 0.0 ! ! A46 A(8,20,19) 120.1811 -DE/DX = 0.0 ! ! A47 A(8,20,21) 120.4812 -DE/DX = 0.0 ! ! A48 A(19,20,21) 119.3376 -DE/DX = 0.0 ! ! A49 A(16,21,20) 120.221 -DE/DX = 0.0 ! ! A50 A(16,21,32) 119.0204 -DE/DX = 0.0 ! ! A51 A(20,21,32) 120.7585 -DE/DX = 0.0 ! ! A52 L(6,8,20,5,-1) 181.276 -DE/DX = 0.0 ! ! A53 L(6,8,20,5,-2) 176.6683 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.5052 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 177.3241 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 178.5098 -DE/DX = 0.0 ! ! D4 D(22,1,2,4) -2.6609 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -174.0831 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 8.0288 -DE/DX = 0.0 ! ! D7 D(22,1,5,6) 5.9006 -DE/DX = 0.0 ! ! D8 D(22,1,5,7) -171.9876 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -33.2914 -DE/DX = 0.0 ! ! D10 D(4,2,3,9) 147.9454 -DE/DX = 0.0 ! ! D11 D(2,3,9,7) 44.3002 -DE/DX = 0.0 ! ! D12 D(2,3,9,13) -137.0667 -DE/DX = 0.0 ! ! D13 D(1,5,6,8) 46.4909 -DE/DX = 0.0 ! ! D14 D(7,5,6,8) -135.1282 -DE/DX = 0.0 ! ! D15 D(1,5,7,9) 17.8615 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -160.1467 -DE/DX = 0.0 ! ! D17 D(5,6,20,19) 90.0887 -DE/DX = 0.0 ! ! D18 D(5,6,20,21) -90.5952 -DE/DX = 0.0 ! ! D19 D(5,7,9,3) -27.7282 -DE/DX = 0.0 ! ! D20 D(5,7,9,13) 165.5021 -DE/DX = 0.0 ! ! D21 D(3,9,13,12) -179.9002 -DE/DX = 0.0 ! ! D22 D(3,9,13,14) 0.317 -DE/DX = 0.0 ! ! D23 D(7,9,13,12) -13.414 -DE/DX = 0.0 ! ! D24 D(7,9,13,14) 166.8032 -DE/DX = 0.0 ! ! D25 D(15,10,11,12) 0.0061 -DE/DX = 0.0 ! ! D26 D(15,10,11,24) -179.973 -DE/DX = 0.0 ! ! D27 D(23,10,11,12) 179.9712 -DE/DX = 0.0 ! ! D28 D(23,10,11,24) -0.0078 -DE/DX = 0.0 ! ! D29 D(11,10,15,14) -0.0307 -DE/DX = 0.0 ! ! D30 D(11,10,15,27) 179.9757 -DE/DX = 0.0 ! ! D31 D(23,10,15,14) -179.9958 -DE/DX = 0.0 ! ! D32 D(23,10,15,27) 0.0106 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0458 -DE/DX = 0.0 ! ! D34 D(10,11,12,25) -179.9188 -DE/DX = 0.0 ! ! D35 D(24,11,12,13) -179.9751 -DE/DX = 0.0 ! ! D36 D(24,11,12,25) 0.0603 -DE/DX = 0.0 ! ! D37 D(11,12,13,9) -179.8529 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -0.0726 -DE/DX = 0.0 ! ! D39 D(25,12,13,9) 0.1112 -DE/DX = 0.0 ! ! D40 D(25,12,13,14) 179.8916 -DE/DX = 0.0 ! ! D41 D(9,13,14,15) 179.8371 -DE/DX = 0.0 ! ! D42 D(9,13,14,26) -0.0991 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 0.048 -DE/DX = 0.0 ! ! D44 D(12,13,14,26) -179.8882 -DE/DX = 0.0 ! ! D45 D(13,14,15,10) 0.0034 -DE/DX = 0.0 ! ! D46 D(13,14,15,27) 179.9971 -DE/DX = 0.0 ! ! D47 D(26,14,15,10) 179.9402 -DE/DX = 0.0 ! ! D48 D(26,14,15,27) -0.0661 -DE/DX = 0.0 ! ! D49 D(21,16,17,18) -0.0326 -DE/DX = 0.0 ! ! D50 D(21,16,17,29) -179.9896 -DE/DX = 0.0 ! ! D51 D(28,16,17,18) 179.9192 -DE/DX = 0.0 ! ! D52 D(28,16,17,29) -0.0379 -DE/DX = 0.0 ! ! D53 D(17,16,21,20) 0.0187 -DE/DX = 0.0 ! ! D54 D(17,16,21,32) 179.9354 -DE/DX = 0.0 ! ! D55 D(28,16,21,20) -179.9333 -DE/DX = 0.0 ! ! D56 D(28,16,21,32) -0.0166 -DE/DX = 0.0 ! ! D57 D(16,17,18,19) 0.0111 -DE/DX = 0.0 ! ! D58 D(16,17,18,30) -179.9436 -DE/DX = 0.0 ! ! D59 D(29,17,18,19) 179.9681 -DE/DX = 0.0 ! ! D60 D(29,17,18,30) 0.0134 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) 0.0243 -DE/DX = 0.0 ! ! D62 D(17,18,19,31) -179.9184 -DE/DX = 0.0 ! ! D63 D(30,18,19,20) 179.9793 -DE/DX = 0.0 ! ! D64 D(30,18,19,31) 0.0365 -DE/DX = 0.0 ! ! D65 D(18,19,20,8) -179.8964 -DE/DX = 0.0 ! ! D66 D(18,19,20,21) -0.038 -DE/DX = 0.0 ! ! D67 D(31,19,20,8) 0.0454 -DE/DX = 0.0 ! ! D68 D(31,19,20,21) 179.9038 -DE/DX = 0.0 ! ! D69 D(8,20,21,16) 179.8745 -DE/DX = 0.0 ! ! D70 D(8,20,21,32) -0.0408 -DE/DX = 0.0 ! ! D71 D(19,20,21,16) 0.0165 -DE/DX = 0.0 ! ! D72 D(19,20,21,32) -179.8987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 30 0.001 Angstoms. Leave Link 103 at Sat Feb 16 22:14:27 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237370 0.483558 -0.925182 2 7 0 -0.607127 1.599494 -0.713457 3 8 0 -1.651491 1.518870 -0.021746 4 8 0 -0.246583 2.662388 -1.229123 5 6 0 0.131550 -0.800083 -0.446924 6 16 0 1.491566 -1.917387 -0.797926 7 16 0 -1.104845 -1.657492 0.433644 8 80 0 3.445454 -0.574422 -0.242824 9 80 0 -3.248582 -0.456000 0.242321 10 6 0 -7.699499 1.618535 0.023356 11 6 0 -7.599209 0.236922 0.198317 12 6 0 -6.343680 -0.373584 0.264087 13 6 0 -5.177918 0.397943 0.155704 14 6 0 -5.283344 1.785808 -0.020717 15 6 0 -6.541747 2.390975 -0.086226 16 6 0 6.943835 2.076954 -0.302046 17 6 0 7.447608 2.000961 0.997674 18 6 0 6.813601 1.192620 1.942881 19 6 0 5.676860 0.459881 1.591029 20 6 0 5.166285 0.531568 0.286328 21 6 0 5.807592 1.345780 -0.658903 22 1 0 1.060277 0.764448 -1.565624 23 1 0 -8.676856 2.091312 -0.027908 24 1 0 -8.497779 -0.369131 0.283643 25 1 0 -6.285488 -1.450107 0.399359 26 1 0 -4.390224 2.398684 -0.108684 27 1 0 -6.614212 3.467018 -0.223015 28 1 0 7.432901 2.705803 -1.041454 29 1 0 8.331088 2.570481 1.273272 30 1 0 7.201168 1.130518 2.956458 31 1 0 5.197273 -0.162357 2.341882 32 1 0 5.430893 1.419746 -1.675559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415385 0.000000 3 O 2.335779 1.255253 0.000000 4 O 2.252529 1.235171 2.176961 0.000000 5 C 1.373922 2.524807 2.955935 3.569807 0.000000 6 S 2.711778 4.096351 4.721136 4.917461 1.794774 7 S 2.869154 3.488770 3.255069 4.707735 1.743337 8 Hg 3.446264 4.622858 5.514489 5.008079 3.327843 9 Hg 3.794429 3.480783 2.553535 4.571814 3.466806 10 C 8.073524 7.130568 6.048997 7.629174 8.209519 11 C 7.920546 7.181723 6.088281 7.872838 7.826643 12 C 6.742349 6.144646 5.067516 6.972904 6.528096 13 C 5.522770 4.805341 3.704545 5.600315 5.476210 14 C 5.743884 4.730921 3.641650 5.253342 6.015776 15 C 7.092144 6.019932 4.967829 6.403825 7.405798 16 C 6.921263 7.577219 8.617985 7.273535 7.396321 17 C 7.614948 8.244265 9.168710 8.037206 7.966017 18 C 7.209395 7.892331 8.696205 7.878326 7.371013 19 C 5.993324 6.789541 7.578076 6.920366 6.040797 20 C 5.075851 5.955864 6.895777 6.011333 5.259231 21 C 5.642845 6.419966 7.488247 6.221867 6.071829 22 H 1.079926 2.050298 3.210357 2.328795 2.135832 23 H 9.102384 8.113716 7.048651 8.534550 9.280288 24 H 8.859525 8.193418 7.108409 8.919687 8.670916 25 H 6.931173 6.540812 5.519609 7.485516 6.505160 26 H 5.074348 3.913603 2.877897 4.300546 5.549140 27 H 7.505881 6.309775 5.335203 6.496645 7.985211 28 H 7.531770 8.122410 9.218177 7.681899 8.121233 29 H 8.642726 9.207692 10.121010 8.935707 9.030625 30 H 7.998761 8.640468 9.348267 8.679557 8.080206 31 H 5.974241 6.791927 7.437663 7.096959 5.817704 32 H 5.330308 6.116831 7.273588 5.828995 5.875390 6 7 8 9 10 6 S 0.000000 7 S 2.885422 0.000000 8 Hg 2.435030 4.726084 0.000000 9 Hg 5.068211 2.464912 6.712638 0.000000 10 C 9.881949 7.374967 11.361773 4.915517 0.000000 11 C 9.395517 6.769116 11.083206 4.405682 1.396254 12 C 8.056195 5.396532 9.804307 3.096272 2.421722 13 C 7.124056 4.570774 8.687166 2.111648 2.804591 14 C 7.759969 5.433471 9.044995 3.038939 2.422339 15 C 9.143446 6.798547 10.419323 4.365564 1.396088 16 C 6.777013 8.903291 4.389986 10.516537 14.654121 17 C 7.352012 9.319167 4.918198 11.000713 15.183228 18 C 6.745978 8.550013 4.386816 10.337184 14.645684 19 C 5.373565 7.198218 3.067894 9.073112 13.517657 20 C 4.547147 6.643851 2.112930 8.472733 12.914296 21 C 5.412547 7.615451 3.072457 9.277548 13.527060 22 H 2.822696 3.814527 3.038330 4.829536 8.943600 23 H 10.957162 8.461791 12.413812 6.002331 1.086910 24 H 10.166312 7.505854 11.956594 5.250079 2.157735 25 H 7.882539 5.184906 9.791346 3.199330 3.399613 26 H 7.327959 5.247894 8.381838 3.094474 3.402552 27 H 9.748127 7.552809 10.841149 5.189805 2.157645 28 H 7.532108 9.700896 5.224694 11.213347 15.208731 29 H 8.438595 10.373888 6.004863 12.012959 16.107396 30 H 7.482291 9.117425 5.219924 10.912417 15.194444 31 H 5.164377 6.752295 3.149503 8.707861 13.223988 32 H 5.236887 7.525556 3.157753 9.084600 13.241337 11 12 13 14 15 11 C 0.000000 12 C 1.397640 0.000000 13 C 2.427013 1.402142 0.000000 14 C 2.794683 2.422478 1.403000 0.000000 15 C 2.416431 2.793696 2.427084 1.397890 0.000000 16 C 14.667522 13.523450 12.246041 12.233881 13.490964 17 C 15.170943 14.013431 12.754705 12.773432 14.036702 18 C 14.549431 13.356099 12.149981 12.269624 13.561661 19 C 13.350782 12.122245 10.949438 11.157146 12.483456 20 C 12.769197 11.545522 10.345891 10.529110 11.860616 21 C 13.479862 12.306971 11.056374 11.117993 12.406714 22 H 8.853048 7.711130 6.481694 6.608437 7.913594 23 H 2.156679 3.406565 3.891501 3.407243 2.156824 24 H 1.087203 2.154193 3.409729 3.881880 3.403095 25 H 2.147637 1.086548 2.168264 3.413488 3.880126 26 H 3.881371 3.411805 2.166409 1.086746 2.151653 27 H 3.403125 3.880809 3.409632 2.153741 1.087120 28 H 15.283872 14.176786 12.876031 12.790277 14.010795 29 H 16.136151 15.001159 13.728150 13.698280 14.935919 30 H 15.081678 13.891511 12.713090 12.851305 14.132034 31 H 12.980918 11.728403 10.617810 10.918817 12.256418 32 H 13.217187 12.067262 10.814086 10.847459 12.116656 16 17 18 19 20 16 C 0.000000 17 C 1.396007 0.000000 18 C 2.416342 1.395993 0.000000 19 C 2.793544 2.421270 1.397457 0.000000 20 C 2.427774 2.805275 2.427922 1.402880 0.000000 21 C 1.397502 2.421398 2.793706 2.421591 1.402740 22 H 6.159185 6.992673 6.752309 5.600898 4.510351 23 H 15.623103 16.157299 15.641161 14.536564 13.934278 24 H 15.645122 16.136374 15.480004 14.258925 13.693719 25 H 13.709381 14.172713 13.451863 12.172342 11.622518 26 H 11.340274 11.896071 11.453786 10.392025 9.745206 27 H 13.629350 14.190638 13.790220 12.782961 12.151396 28 H 1.086904 2.157559 3.402868 3.880440 3.409964 29 H 2.156308 1.086666 2.156303 3.405954 3.891940 30 H 3.402912 2.157600 1.086924 2.153524 3.410144 31 H 3.880123 3.398655 2.146551 1.086723 2.169746 32 H 2.146499 3.398696 3.880280 3.413567 2.169764 21 22 23 24 25 21 C 0.000000 22 H 4.867966 0.000000 23 H 14.517341 9.946702 0.000000 24 H 14.438593 9.801083 2.486547 0.000000 25 H 12.457106 7.919954 4.294513 2.464981 0.000000 26 H 10.266782 5.873786 4.298396 4.968574 4.320107 27 H 12.609158 8.246469 2.486992 4.303553 4.967245 28 H 2.153518 6.682362 16.153301 16.278750 14.406309 29 H 3.406057 8.011603 17.064373 17.112319 15.184635 30 H 3.880622 7.635036 16.184598 15.995307 13.967401 31 H 3.413456 5.765614 14.254345 13.850399 11.716889 32 H 1.086721 4.420835 14.219505 14.179085 12.239891 26 27 28 29 30 26 H 0.000000 27 H 2.469925 0.000000 28 H 11.863839 14.091511 0.000000 29 H 12.797308 15.046749 2.486565 0.000000 30 H 12.056688 14.367777 4.303315 2.486629 0.000000 31 H 10.221756 12.619914 4.967026 4.293149 2.462687 32 H 9.993386 12.303892 2.462534 4.293126 4.967203 31 32 31 H 0.000000 32 H 4.324056 0.000000 Stoichiometry C14H11Hg2NO2S2 Framework group C1[X(C14H11Hg2NO2S2)] Deg. of freedom 90 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236598 0.486661 -0.923718 2 7 0 -0.608043 1.602001 -0.709446 3 8 0 -1.652279 1.519717 -0.017738 4 8 0 -0.247755 2.666063 -1.222876 5 6 0 0.131063 -0.798026 -0.448214 6 16 0 1.491201 -1.914351 -0.801850 7 16 0 -1.105049 -1.657532 0.430707 8 80 0 3.444965 -0.572273 -0.244174 9 80 0 -3.249009 -0.455975 0.242331 10 6 0 -7.700296 1.618311 0.028577 11 6 0 -7.599755 0.236339 0.200541 12 6 0 -6.344117 -0.374105 0.264786 13 6 0 -5.178497 0.397842 0.157875 14 6 0 -5.284176 1.786067 -0.015533 15 6 0 -6.542686 2.391172 -0.079528 16 6 0 6.942910 2.079788 -0.298252 17 6 0 7.446911 2.001072 1.001219 18 6 0 6.813190 1.190590 1.944783 19 6 0 5.676508 0.458430 1.591538 20 6 0 5.165706 0.532850 0.287079 21 6 0 5.806725 1.349203 -0.656499 22 1 0 1.059353 0.769065 -1.563687 23 1 0 -8.677737 2.091040 -0.021504 24 1 0 -8.498214 -0.370041 0.284706 25 1 0 -6.285730 -1.450908 0.397725 26 1 0 -4.391169 2.399275 -0.102324 27 1 0 -6.615347 3.467496 -0.213982 28 1 0 7.431753 2.710310 -1.036382 29 1 0 8.330344 2.570138 1.277899 30 1 0 7.200934 1.126364 2.958159 31 1 0 5.197145 -0.165505 2.341126 32 1 0 5.429846 1.425302 -1.672930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4823042 0.0444805 0.0421699 Leave Link 202 at Sat Feb 16 22:14:29 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87045 -88.86958 -19.17199 -19.16882 -14.56269 Alpha occ. eigenvalues -- -10.28542 -10.23614 -10.21605 -10.20247 -10.20246 Alpha occ. eigenvalues -- -10.20032 -10.19901 -10.19830 -10.19816 -10.18812 Alpha occ. eigenvalues -- -10.18579 -10.18540 -10.18515 -10.18417 -7.94625 Alpha occ. eigenvalues -- -7.94534 -5.91030 -5.90938 -5.90572 -5.90382 Alpha occ. eigenvalues -- -5.90169 -5.90155 -4.57826 -4.55508 -2.67042 Alpha occ. eigenvalues -- -2.66295 -2.66260 -2.64815 -2.64072 -2.63869 Alpha occ. eigenvalues -- -1.21242 -1.03623 -0.86353 -0.86125 -0.84898 Alpha occ. eigenvalues -- -0.78766 -0.75802 -0.75427 -0.74345 -0.73982 Alpha occ. eigenvalues -- -0.71357 -0.65006 -0.61680 -0.61029 -0.60241 Alpha occ. eigenvalues -- -0.59607 -0.57319 -0.54065 -0.53051 -0.52465 Alpha occ. eigenvalues -- -0.51941 -0.51241 -0.50151 -0.49777 -0.49699 Alpha occ. eigenvalues -- -0.48357 -0.48292 -0.48091 -0.47565 -0.47250 Alpha occ. eigenvalues -- -0.46048 -0.46008 -0.45523 -0.45090 -0.44584 Alpha occ. eigenvalues -- -0.43741 -0.43418 -0.43263 -0.41926 -0.40213 Alpha occ. eigenvalues -- -0.38618 -0.38248 -0.37690 -0.37161 -0.36163 Alpha occ. eigenvalues -- -0.35792 -0.34369 -0.33493 -0.32191 -0.30910 Alpha occ. eigenvalues -- -0.29918 -0.28178 -0.27770 -0.26482 -0.26391 Alpha occ. eigenvalues -- -0.26231 -0.25435 -0.24983 -0.24900 -0.23834 Alpha virt. eigenvalues -- -0.09288 -0.05286 -0.04955 -0.03378 -0.03058 Alpha virt. eigenvalues -- -0.02466 -0.01470 -0.00162 -0.00059 0.00726 Alpha virt. eigenvalues -- 0.01723 0.03152 0.05139 0.06806 0.07623 Alpha virt. eigenvalues -- 0.09392 0.10489 0.10589 0.11858 0.12808 Alpha virt. eigenvalues -- 0.13086 0.14009 0.14468 0.15377 0.15702 Alpha virt. eigenvalues -- 0.16905 0.17175 0.17750 0.17853 0.18475 Alpha virt. eigenvalues -- 0.18999 0.19884 0.20962 0.21745 0.22468 Alpha virt. eigenvalues -- 0.23012 0.25358 0.25960 0.26817 0.28942 Alpha virt. eigenvalues -- 0.29208 0.30519 0.30560 0.30743 0.31699 Alpha virt. eigenvalues -- 0.32276 0.33082 0.33913 0.34977 0.35095 Alpha virt. eigenvalues -- 0.35875 0.36203 0.37405 0.38517 0.38628 Alpha virt. eigenvalues -- 0.39057 0.39923 0.41111 0.42721 0.45057 Alpha virt. eigenvalues -- 0.45529 0.47348 0.48448 0.49544 0.51137 Alpha virt. eigenvalues -- 0.52582 0.53580 0.53786 0.54215 0.54223 Alpha virt. eigenvalues -- 0.55251 0.55511 0.55686 0.56663 0.56761 Alpha virt. eigenvalues -- 0.58449 0.58959 0.59769 0.60301 0.60732 Alpha virt. eigenvalues -- 0.61031 0.61288 0.61510 0.61898 0.62076 Alpha virt. eigenvalues -- 0.62664 0.63398 0.63643 0.65147 0.66398 Alpha virt. eigenvalues -- 0.67276 0.69043 0.69149 0.70048 0.70337 Alpha virt. eigenvalues -- 0.71078 0.72338 0.75107 0.76343 0.76944 Alpha virt. eigenvalues -- 0.77203 0.79617 0.81837 0.82817 0.83059 Alpha virt. eigenvalues -- 0.83422 0.83899 0.84079 0.84447 0.84722 Alpha virt. eigenvalues -- 0.85136 0.85557 0.86481 0.86804 0.87511 Alpha virt. eigenvalues -- 0.89719 0.90022 0.91409 0.91590 0.91728 Alpha virt. eigenvalues -- 0.92641 0.93604 0.95256 0.95637 0.95973 Alpha virt. eigenvalues -- 0.96443 0.97019 0.97373 0.98149 0.98394 Alpha virt. eigenvalues -- 0.99603 1.00585 1.01518 1.02859 1.05296 Alpha virt. eigenvalues -- 1.08925 1.09655 1.10486 1.11645 1.12941 Alpha virt. eigenvalues -- 1.13998 1.15445 1.15745 1.16344 1.17760 Alpha virt. eigenvalues -- 1.18267 1.21194 1.23617 1.24377 1.25413 Alpha virt. eigenvalues -- 1.25846 1.28323 1.29845 1.35891 1.38548 Alpha virt. eigenvalues -- 1.39649 1.40365 1.41308 1.41689 1.42357 Alpha virt. eigenvalues -- 1.43166 1.44631 1.46783 1.47546 1.48225 Alpha virt. eigenvalues -- 1.48870 1.49718 1.50220 1.51149 1.54794 Alpha virt. eigenvalues -- 1.55303 1.56373 1.64391 1.66601 1.67047 Alpha virt. eigenvalues -- 1.68150 1.68954 1.69635 1.71871 1.72239 Alpha virt. eigenvalues -- 1.75332 1.76125 1.77584 1.77949 1.79532 Alpha virt. eigenvalues -- 1.79643 1.80721 1.81705 1.82500 1.83407 Alpha virt. eigenvalues -- 1.86512 1.87028 1.87397 1.88675 1.90705 Alpha virt. eigenvalues -- 1.91643 1.93297 1.96548 1.96793 1.98315 Alpha virt. eigenvalues -- 2.00836 2.02879 2.03343 2.05697 2.07830 Alpha virt. eigenvalues -- 2.08443 2.08857 2.09959 2.11028 2.12912 Alpha virt. eigenvalues -- 2.13027 2.14097 2.14263 2.14465 2.15430 Alpha virt. eigenvalues -- 2.15568 2.15664 2.16798 2.18345 2.25562 Alpha virt. eigenvalues -- 2.28449 2.29230 2.29932 2.30606 2.30655 Alpha virt. eigenvalues -- 2.32064 2.40533 2.52066 2.53537 2.54375 Alpha virt. eigenvalues -- 2.56323 2.57458 2.58375 2.62285 2.63355 Alpha virt. eigenvalues -- 2.64782 2.65455 2.65786 2.67268 2.69025 Alpha virt. eigenvalues -- 2.70616 2.71715 2.73309 2.73896 2.75616 Alpha virt. eigenvalues -- 2.76349 2.77922 2.88658 2.92839 3.01326 Alpha virt. eigenvalues -- 3.03286 3.08216 3.13417 3.36013 3.37477 Alpha virt. eigenvalues -- 6.29640 6.29861 6.33171 6.60834 6.81105 Alpha virt. eigenvalues -- 6.90563 34.72492 34.76615 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.87045 -88.86958 -19.17199 -19.16882 -14.56269 1 1 C 1S 0.00000 0.00000 0.00004 -0.00003 0.00003 2 2S 0.00009 -0.00003 0.00030 -0.00042 -0.00069 3 2PX 0.00004 -0.00006 0.00017 0.00005 0.00016 4 2PY -0.00006 -0.00004 -0.00005 -0.00028 -0.00010 5 2PZ -0.00005 0.00007 -0.00014 0.00001 -0.00009 6 3S 0.00045 0.00085 -0.00092 0.00112 0.01024 7 3PX -0.00108 0.00056 0.00169 -0.00384 -0.00579 8 3PY 0.00109 -0.00061 0.00649 0.00122 0.00805 9 3PZ 0.00049 -0.00022 -0.00301 0.00222 0.00130 10 4D 0 -0.00001 0.00003 -0.00010 -0.00002 0.00018 11 4D+1 0.00001 0.00000 0.00015 -0.00042 -0.00013 12 4D-1 0.00002 -0.00002 -0.00024 0.00011 -0.00018 13 4D+2 -0.00002 0.00000 -0.00046 0.00045 0.00016 14 4D-2 -0.00004 0.00008 0.00012 -0.00008 0.00043 15 2 N 1S 0.00002 -0.00002 0.00009 0.00011 0.99519 16 2S 0.00019 -0.00012 -0.00014 -0.00013 0.03247 17 2PX 0.00001 0.00000 0.00020 0.00006 -0.00031 18 2PY -0.00001 0.00000 -0.00007 -0.00030 0.00054 19 2PZ -0.00001 0.00001 -0.00015 0.00005 0.00006 20 3S -0.00128 0.00110 0.00678 0.00796 -0.01562 21 3PX -0.00051 -0.00011 -0.01186 0.00291 -0.00747 22 3PY 0.00055 -0.00014 -0.00278 0.01141 0.00777 23 3PZ 0.00014 0.00010 0.00835 -0.00499 0.00272 24 4D 0 0.00003 -0.00003 -0.00010 0.00000 -0.00020 25 4D+1 0.00001 -0.00004 0.00035 0.00002 -0.00114 26 4D-1 0.00001 -0.00002 0.00007 0.00041 -0.00066 27 4D+2 0.00002 -0.00001 -0.00033 0.00028 0.00021 28 4D-2 0.00003 0.00000 -0.00021 -0.00045 0.00060 29 3 O 1S 0.00000 0.00000 0.99511 0.01157 0.00017 30 2S 0.00004 0.00003 0.03001 -0.00024 0.00081 31 2PX 0.00001 0.00001 0.00161 -0.00013 -0.00045 32 2PY 0.00000 -0.00002 -0.00019 -0.00004 0.00008 33 2PZ -0.00001 0.00000 -0.00113 0.00010 0.00033 34 3S -0.00016 -0.00027 -0.02479 0.00216 -0.00496 35 3PX -0.00003 -0.00025 -0.00705 0.00111 -0.00320 36 3PY -0.00006 0.00000 0.00055 -0.00185 -0.00165 37 3PZ 0.00005 0.00016 0.00484 -0.00023 0.00227 38 4D 0 0.00000 0.00001 0.00009 -0.00023 0.00011 39 4D+1 0.00000 0.00004 0.00071 -0.00013 0.00189 40 4D-1 0.00001 0.00000 0.00000 0.00032 0.00033 41 4D+2 0.00001 -0.00002 -0.00049 0.00007 -0.00126 42 4D-2 -0.00001 0.00002 -0.00012 -0.00061 -0.00036 43 4 O 1S 0.00000 0.00000 -0.01163 0.99510 0.00013 44 2S 0.00003 0.00001 -0.00107 0.02958 0.00056 45 2PX 0.00000 0.00000 0.00014 -0.00059 0.00024 46 2PY -0.00001 0.00001 0.00008 -0.00197 0.00060 47 2PZ 0.00000 0.00000 -0.00010 0.00089 -0.00031 48 3S -0.00002 -0.00013 0.00481 -0.02324 -0.00253 49 3PX 0.00003 0.00008 0.00074 0.00255 0.00160 50 3PY -0.00004 0.00008 -0.00254 0.00762 0.00145 51 3PZ 0.00000 -0.00006 0.00016 -0.00362 -0.00143 52 4D 0 0.00000 0.00000 -0.00030 0.00019 0.00051 53 4D+1 0.00002 0.00001 0.00016 0.00021 0.00070 54 4D-1 -0.00001 0.00002 -0.00002 0.00051 0.00135 55 4D+2 -0.00002 0.00001 -0.00052 0.00043 0.00099 56 4D-2 0.00000 -0.00002 -0.00034 -0.00038 -0.00098 57 5 C 1S -0.00003 -0.00003 -0.00001 -0.00003 0.00003 58 2S -0.00009 -0.00002 -0.00014 -0.00024 0.00011 59 2PX -0.00003 -0.00004 -0.00006 0.00006 -0.00008 60 2PY 0.00000 0.00002 -0.00002 -0.00017 -0.00019 61 2PZ 0.00001 0.00002 -0.00003 0.00002 0.00007 62 3S 0.00022 -0.00048 0.00510 -0.00009 0.00072 63 3PX 0.00059 -0.00030 0.00024 0.00082 0.00240 64 3PY -0.00026 -0.00097 0.00280 0.00094 0.00071 65 3PZ -0.00037 0.00052 -0.00087 -0.00086 -0.00168 66 4D 0 -0.00011 -0.00004 0.00002 -0.00002 0.00009 67 4D+1 -0.00010 -0.00022 0.00002 -0.00008 -0.00018 68 4D-1 0.00006 -0.00012 0.00001 -0.00015 -0.00011 69 4D+2 0.00005 0.00010 0.00000 -0.00009 0.00012 70 4D-2 -0.00021 0.00019 0.00001 0.00011 0.00022 71 6 S 1S 0.99659 0.00319 -0.00001 -0.00001 -0.00002 72 2S 0.01243 0.00005 -0.00002 -0.00004 -0.00007 73 2PX -0.00003 0.00000 0.00000 0.00001 -0.00001 74 2PY 0.00011 -0.00001 0.00002 0.00001 0.00003 75 2PZ 0.00004 0.00000 0.00000 -0.00001 -0.00001 76 3S -0.00528 0.00012 -0.00026 -0.00040 -0.00085 77 3PX 0.00010 -0.00002 0.00001 -0.00002 0.00010 78 3PY -0.00037 0.00005 -0.00012 -0.00008 -0.00028 79 3PZ -0.00014 -0.00001 0.00002 0.00004 0.00003 80 4S 0.00431 -0.00035 0.00068 0.00105 0.00112 81 4PX 0.00041 0.00039 -0.00020 0.00007 0.00025 82 4PY 0.00081 -0.00009 0.00024 0.00040 0.00073 83 4PZ 0.00038 -0.00019 0.00016 0.00009 0.00002 84 5D 0 -0.00001 0.00001 -0.00001 -0.00004 -0.00007 85 5D+1 0.00003 0.00006 -0.00003 -0.00003 0.00000 86 5D-1 0.00000 -0.00002 0.00000 0.00001 -0.00002 87 5D+2 -0.00001 -0.00007 0.00005 0.00003 -0.00003 88 5D-2 0.00011 -0.00001 0.00003 0.00000 0.00001 89 7 S 1S -0.00319 0.99659 0.00000 0.00000 0.00001 90 2S -0.00003 0.01245 0.00002 0.00001 0.00002 91 2PX -0.00001 0.00003 -0.00001 -0.00002 -0.00004 92 2PY -0.00001 0.00010 0.00004 0.00000 -0.00002 93 2PZ 0.00001 -0.00007 0.00000 0.00001 0.00002 94 3S 0.00011 -0.00517 0.00005 0.00006 0.00025 95 3PX 0.00010 -0.00009 0.00009 0.00013 0.00031 96 3PY 0.00005 -0.00029 -0.00018 0.00004 0.00016 97 3PZ -0.00005 0.00022 0.00000 -0.00007 -0.00018 98 4S 0.00011 0.00385 0.00007 0.00078 0.00092 99 4PX -0.00046 -0.00058 -0.00005 0.00024 0.00039 100 4PY 0.00021 0.00057 -0.00016 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0.00352 320 4D-1 -0.00011 0.01499 0.00379 321 4D+2 -0.00276 0.01555 0.00344 322 4D-2 -0.00286 0.02963 0.00779 323 21 C 1S -0.00048 -0.00688 -0.00168 324 2S -0.00238 -0.04924 -0.01282 325 2PX 0.00004 -0.01002 -0.00186 326 2PY -0.00122 -0.00699 -0.00124 327 2PZ -0.00092 -0.00036 -0.00013 328 3S 0.02843 0.76925 0.18136 329 3PX 0.02093 0.29263 0.07061 330 3PY 0.01744 -0.00878 -0.00140 331 3PZ 0.01279 0.63864 0.15602 332 4D 0 -0.00264 0.02333 0.00620 333 4D+1 0.00056 0.00158 0.00019 334 4D-1 0.00168 -0.01514 -0.00371 335 4D+2 0.00103 -0.00211 -0.00055 336 4D-2 0.00201 0.00125 -0.00002 337 22 H 1S 0.00289 0.00720 0.00444 338 2S 0.04599 -0.03869 0.00821 339 23 H 1S 0.02090 -0.00228 0.00840 340 2S 0.08995 -0.01851 0.06810 341 24 H 1S -0.01633 0.00118 -0.00423 342 2S -0.15521 0.01336 -0.04772 343 25 H 1S 0.00538 -0.00920 0.03230 344 2S 0.09008 -0.06298 0.24143 345 26 H 1S 0.02406 -0.00781 0.02868 346 2S -0.00343 -0.06132 0.23085 347 27 H 1S -0.00463 0.00092 -0.00347 348 2S -0.10335 0.01012 -0.03783 349 28 H 1S -0.00043 -0.00433 -0.00100 350 2S -0.01005 -0.04249 -0.00956 351 29 H 1S 0.00222 0.00774 0.00190 352 2S 0.00948 0.06653 0.01641 353 30 H 1S -0.00126 -0.00474 -0.00133 354 2S -0.01580 -0.04483 -0.01197 355 31 H 1S 0.00171 0.02858 0.00698 356 2S 0.01419 0.24460 0.06321 357 32 H 1S 0.00138 0.02927 0.00669 358 2S 0.00529 0.23794 0.06047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215931 0.298252 -0.074307 -0.081982 0.390785 -0.057214 2 N 0.298252 5.722329 0.299130 0.320059 -0.027818 0.003773 3 O -0.074307 0.299130 8.243848 -0.085962 -0.001806 -0.000002 4 O -0.081982 0.320059 -0.085962 8.216997 0.006740 -0.000238 5 C 0.390785 -0.027818 -0.001806 0.006740 5.326780 0.276307 6 S -0.057214 0.003773 -0.000002 -0.000238 0.276307 15.641208 7 S -0.066352 -0.000718 -0.008725 0.000064 0.327775 -0.078186 8 Hg 0.007813 0.000244 -0.000053 0.001130 -0.011649 0.267607 9 Hg 0.005203 -0.007233 0.052814 0.001914 -0.011202 0.003875 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 13 C 0.000015 -0.000007 -0.001578 0.000001 0.000020 -0.000001 14 C -0.000009 0.000000 -0.001240 -0.000001 -0.000001 0.000000 15 C 0.000000 0.000000 0.000024 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 19 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000088 20 C 0.000072 0.000000 0.000000 0.000000 0.000020 -0.005170 21 C -0.000009 0.000000 0.000000 0.000000 0.000000 0.000105 22 H 0.369185 -0.037702 0.003947 0.004476 -0.046979 -0.008421 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000018 -0.000033 0.005461 -0.000020 -0.000001 0.000000 27 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000055 32 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000046 7 8 9 10 11 12 1 C -0.066352 0.007813 0.005203 0.000000 0.000000 0.000000 2 N -0.000718 0.000244 -0.007233 0.000000 0.000000 0.000000 3 O -0.008725 -0.000053 0.052814 0.000000 0.000000 -0.000003 4 O 0.000064 0.001130 0.001914 0.000000 0.000000 0.000000 5 C 0.327775 -0.011649 -0.011202 0.000000 0.000000 0.000000 6 S -0.078186 0.267607 0.003875 0.000000 0.000000 0.000000 7 S 15.612889 0.002961 0.235653 0.000000 -0.000002 0.000070 8 Hg 0.002961 19.156187 -0.001075 0.000000 0.000000 0.000000 9 Hg 0.235653 -0.001075 19.125584 0.000185 0.005231 -0.029447 10 C 0.000000 0.000000 0.000185 4.836495 0.552502 -0.031348 11 C -0.000002 0.000000 0.005231 0.552502 4.862472 0.530493 12 C 0.000070 0.000000 -0.029447 -0.031348 0.530493 4.908979 13 C -0.004776 0.000003 0.336195 -0.037658 -0.026635 0.535183 14 C 0.000157 0.000000 -0.030709 -0.030282 -0.043515 -0.038951 15 C -0.000001 0.000000 0.004223 0.551909 -0.025914 -0.042035 16 C 0.000000 0.004154 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 -0.000019 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.004196 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.029312 -0.000001 0.000000 0.000000 0.000000 20 C -0.000002 0.339218 0.000002 0.000000 0.000000 0.000000 21 C 0.000000 -0.028879 0.000000 0.000000 0.000000 0.000000 22 H 0.003232 0.001843 -0.000545 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000075 0.361009 -0.043187 0.004674 24 H 0.000000 0.000000 -0.000540 -0.043378 0.357215 -0.040228 25 H 0.000035 0.000000 -0.008454 0.004461 -0.047578 0.363364 26 H 0.000053 0.000000 -0.005772 0.004208 0.000424 0.004718 27 H 0.000000 0.000000 -0.000509 -0.043458 0.004577 0.000695 28 H 0.000000 -0.000445 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000064 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000470 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.006307 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.006545 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000015 -0.000009 0.000000 0.000000 0.000000 0.000000 2 N -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 3 O -0.001578 -0.001240 0.000024 0.000000 0.000000 0.000000 4 O 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 5 C 0.000020 -0.000001 0.000000 0.000000 0.000000 0.000000 6 S -0.000001 0.000000 0.000000 -0.000002 -0.000001 -0.000002 7 S -0.004776 0.000157 -0.000001 0.000000 0.000000 0.000000 8 Hg 0.000003 0.000000 0.000000 0.004154 -0.000019 0.004196 9 Hg 0.336195 -0.030709 0.004223 0.000000 0.000000 0.000000 10 C -0.037658 -0.030282 0.551909 0.000000 0.000000 0.000000 11 C -0.026635 -0.043515 -0.025914 0.000000 0.000000 0.000000 12 C 0.535183 -0.038951 -0.042035 0.000000 0.000000 0.000000 13 C 4.851829 0.518848 -0.029705 0.000000 0.000000 0.000000 14 C 0.518848 4.926347 0.530988 0.000000 0.000000 0.000000 15 C -0.029705 0.530988 4.857880 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.847156 0.552742 -0.026786 17 C 0.000000 0.000000 0.000000 0.552742 4.832202 0.552887 18 C 0.000000 0.000000 0.000000 -0.026786 0.552887 4.847250 19 C 0.000000 0.000000 0.000000 -0.041419 -0.031052 0.536811 20 C 0.000000 0.000000 0.000000 -0.027926 -0.037882 -0.027898 21 C 0.000000 0.000000 0.000000 0.537098 -0.030829 -0.041493 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000431 0.004694 -0.043028 0.000000 0.000000 0.000000 24 H 0.004628 0.000628 0.004603 0.000000 0.000000 0.000000 25 H -0.045927 0.005283 0.000430 0.000000 0.000000 0.000000 26 H -0.046106 0.360603 -0.042045 0.000000 0.000000 0.000000 27 H 0.004587 -0.039917 0.357900 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.358647 -0.042426 0.004531 29 H 0.000000 0.000000 0.000000 -0.042378 0.361631 -0.042401 30 H 0.000000 0.000000 0.000000 0.004548 -0.042385 0.358690 31 H 0.000000 0.000000 0.000000 0.000500 0.004365 -0.043267 32 H 0.000000 0.000000 0.000000 -0.043182 0.004370 0.000495 19 20 21 22 23 24 1 C 0.000000 0.000072 -0.000009 0.369185 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 -0.037702 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.003947 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.004476 0.000000 0.000000 5 C -0.000001 0.000020 0.000000 -0.046979 0.000000 0.000000 6 S 0.000088 -0.005170 0.000105 -0.008421 0.000000 0.000000 7 S 0.000000 -0.000002 0.000000 0.003232 0.000000 0.000000 8 Hg -0.029312 0.339218 -0.028879 0.001843 0.000000 0.000000 9 Hg -0.000001 0.000002 0.000000 -0.000545 0.000075 -0.000540 10 C 0.000000 0.000000 0.000000 0.000000 0.361009 -0.043378 11 C 0.000000 0.000000 0.000000 0.000000 -0.043187 0.357215 12 C 0.000000 0.000000 0.000000 0.000000 0.004674 -0.040228 13 C 0.000000 0.000000 0.000000 0.000000 0.000431 0.004628 14 C 0.000000 0.000000 0.000000 0.000000 0.004694 0.000628 15 C 0.000000 0.000000 0.000000 0.000000 -0.043028 0.004603 16 C -0.041419 -0.027926 0.537098 0.000000 0.000000 0.000000 17 C -0.031052 -0.037882 -0.030829 0.000000 0.000000 0.000000 18 C 0.536811 -0.027898 -0.041493 0.000000 0.000000 0.000000 19 C 4.909833 0.521417 -0.039603 -0.000001 0.000000 0.000000 20 C 0.521417 4.862683 0.524153 -0.000022 0.000000 0.000000 21 C -0.039603 0.524153 4.906825 -0.000012 0.000000 0.000000 22 H -0.000001 -0.000022 -0.000012 0.520035 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.596272 -0.005856 24 H 0.000000 0.000000 0.000000 0.000000 -0.005856 0.598034 25 H 0.000000 0.000000 0.000000 0.000000 -0.000179 -0.005346 26 H 0.000000 0.000000 0.000000 0.000000 -0.000167 0.000016 27 H 0.000000 0.000000 0.000000 0.000000 -0.005847 -0.000170 28 H 0.000654 0.004654 -0.040128 0.000000 0.000000 0.000000 29 H 0.004669 0.000454 0.004673 0.000000 0.000000 0.000000 30 H -0.040193 0.004607 0.000637 0.000000 0.000000 0.000000 31 H 0.363739 -0.047871 0.004762 0.000000 0.000000 0.000000 32 H 0.004786 -0.047435 0.363310 -0.000007 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000018 0.000000 0.000000 0.000000 0.000000 2 N 0.000000 -0.000033 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.005461 -0.000001 0.000000 0.000000 0.000000 4 O 0.000000 -0.000020 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 S 0.000035 0.000053 0.000000 0.000000 0.000000 0.000000 8 Hg 0.000000 0.000000 0.000000 -0.000445 0.000064 -0.000470 9 Hg -0.008454 -0.005772 -0.000509 0.000000 0.000000 0.000000 10 C 0.004461 0.004208 -0.043458 0.000000 0.000000 0.000000 11 C -0.047578 0.000424 0.004577 0.000000 0.000000 0.000000 12 C 0.363364 0.004718 0.000695 0.000000 0.000000 0.000000 13 C -0.045927 -0.046106 0.004587 0.000000 0.000000 0.000000 14 C 0.005283 0.360603 -0.039917 0.000000 0.000000 0.000000 15 C 0.000430 -0.042045 0.357900 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.358647 -0.042378 0.004548 17 C 0.000000 0.000000 0.000000 -0.042426 0.361631 -0.042385 18 C 0.000000 0.000000 0.000000 0.004531 -0.042401 0.358690 19 C 0.000000 0.000000 0.000000 0.000654 0.004669 -0.040193 20 C 0.000000 0.000000 0.000000 0.004654 0.000454 0.004607 21 C 0.000000 0.000000 0.000000 -0.040128 0.004673 0.000637 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000179 -0.000167 -0.005847 0.000000 0.000000 0.000000 24 H -0.005346 0.000016 -0.000170 0.000000 0.000000 0.000000 25 H 0.598381 -0.000127 0.000017 0.000000 0.000000 0.000000 26 H -0.000127 0.559300 -0.004993 0.000000 0.000000 0.000000 27 H 0.000017 -0.004993 0.593504 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.587761 -0.005725 -0.000167 29 H 0.000000 0.000000 0.000000 -0.005725 0.587211 -0.005724 30 H 0.000000 0.000000 0.000000 -0.000167 -0.005724 0.588103 31 H 0.000000 0.000000 0.000000 0.000017 -0.000177 -0.005293 32 H 0.000000 0.000000 0.000000 -0.005305 -0.000177 0.000017 31 32 1 C 0.000000 -0.000001 2 N 0.000000 0.000000 3 O 0.000000 0.000000 4 O 0.000000 0.000000 5 C 0.000000 0.000000 6 S 0.000055 0.000046 7 S 0.000000 0.000000 8 Hg -0.006307 -0.006545 9 Hg 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 C 0.000000 0.000000 14 C 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000500 -0.043182 17 C 0.004365 0.004370 18 C -0.043267 0.000495 19 C 0.363739 0.004786 20 C -0.047871 -0.047435 21 C 0.004762 0.363310 22 H 0.000000 -0.000007 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000017 -0.005305 29 H -0.000177 -0.000177 30 H -0.005293 0.000017 31 H 0.587395 -0.000138 32 H -0.000138 0.587905 Mulliken atomic charges: 1 1 C -0.007401 2 N 0.429725 3 O -0.431547 4 O -0.383177 5 C -0.228970 6 S -0.043827 7 S -0.024128 8 Hg 0.299337 9 Hg 0.324533 10 C -0.124643 11 C -0.126083 12 C -0.166163 13 C -0.059348 14 C -0.162922 15 C -0.125229 16 C -0.123153 17 C -0.123605 18 C -0.123015 19 C -0.160418 20 C -0.063072 21 C -0.160611 22 H 0.190970 23 H 0.131110 24 H 0.130394 25 H 0.135642 26 H 0.164464 27 H 0.133615 28 H 0.137932 29 H 0.137878 30 H 0.137631 31 H 0.142222 32 H 0.141861 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.183569 2 N 0.429725 3 O -0.431547 4 O -0.383177 5 C -0.228970 6 S -0.043827 7 S -0.024128 8 Hg 0.299337 9 Hg 0.324533 10 C 0.006466 11 C 0.004311 12 C -0.030522 13 C -0.059348 14 C 0.001543 15 C 0.008387 16 C 0.014779 17 C 0.014273 18 C 0.014616 19 C -0.018196 20 C -0.063072 21 C -0.018750 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 16440.4633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6716 Y= -0.4257 Z= 0.5917 Tot= 2.7692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.6095 YY= -177.9335 ZZ= -168.4777 XY= 7.5887 XZ= 1.8953 YZ= -0.6436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.3974 YY= -18.9266 ZZ= -9.4708 XY= 7.5887 XZ= 1.8953 YZ= -0.6436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9372 YYY= -115.6418 ZZZ= 3.0497 XYY= -4.2275 XXY= 26.8109 XXZ= 23.7688 XZZ= 53.7686 YZZ= -38.9868 YYZ= 4.2998 XYZ= 1.0663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-18600.7864 YYYY= -2142.6195 ZZZZ= -681.1134 XXXY= 359.1326 XXXZ= -13.3382 YYYX= -117.9253 YYYZ= -3.3166 ZZZX= -146.6468 ZZZY= -15.6060 XXYY= -3503.5396 XXZZ= -3561.0183 YYZZ= -485.8922 XXYZ= -47.3730 YYXZ= -82.5105 ZZXY= 28.9284 N-N= 2.066886104773D+03 E-N=-8.398903063136D+03 KE= 1.632709086928D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.87045 121.11661 2 (A)--O -88.86958 121.11678 3 (A)--O -19.17199 29.12184 4 (A)--O -19.16882 29.12307 5 (A)--O -14.56269 22.04944 6 (A)--O -10.28542 15.96264 7 (A)--O -10.23614 15.95491 8 (A)--O -10.21605 15.95944 9 (A)--O -10.20247 15.95778 10 (A)--O -10.20246 15.95777 11 (A)--O -10.20032 15.95948 12 (A)--O -10.19901 15.95895 13 (A)--O -10.19830 15.95696 14 (A)--O -10.19816 15.95607 15 (A)--O -10.18812 15.95785 16 (A)--O -10.18579 15.95882 17 (A)--O -10.18540 15.95797 18 (A)--O -10.18515 15.95626 19 (A)--O -10.18417 15.95657 20 (A)--O -7.94625 18.63379 21 (A)--O -7.94534 18.63424 22 (A)--O -5.91030 17.49405 23 (A)--O -5.90938 17.49036 24 (A)--O -5.90572 17.50898 25 (A)--O -5.90382 17.50952 26 (A)--O -5.90169 17.51851 27 (A)--O -5.90155 17.51815 28 (A)--O -4.57826 1.99039 29 (A)--O -4.55508 1.99018 30 (A)--O -2.67042 2.64685 31 (A)--O -2.66295 2.64485 32 (A)--O -2.66260 2.64507 33 (A)--O -2.64815 2.64651 34 (A)--O -2.64072 2.64452 35 (A)--O -2.63869 2.64653 36 (A)--O -1.21242 2.48177 37 (A)--O -1.03623 2.80289 38 (A)--O -0.86353 1.48892 39 (A)--O -0.86125 1.79698 40 (A)--O -0.84898 1.47875 41 (A)--O -0.78766 2.12395 42 (A)--O -0.75802 1.58731 43 (A)--O -0.75427 1.61236 44 (A)--O -0.74345 1.58715 45 (A)--O -0.73982 1.61359 46 (A)--O -0.71357 2.29591 47 (A)--O -0.65006 2.24557 48 (A)--O -0.61680 1.45235 49 (A)--O -0.61029 1.54004 50 (A)--O -0.60241 1.45368 51 (A)--O -0.59607 1.52295 52 (A)--O -0.57319 2.25500 53 (A)--O -0.54065 1.55497 54 (A)--O -0.53051 1.61393 55 (A)--O -0.52465 1.73860 56 (A)--O -0.51941 1.89218 57 (A)--O -0.51241 1.45750 58 (A)--O -0.50151 2.10781 59 (A)--O -0.49777 2.49139 60 (A)--O -0.49699 2.64939 61 (A)--O -0.48357 2.67334 62 (A)--O -0.48292 2.79644 63 (A)--O -0.48091 2.38376 64 (A)--O -0.47565 2.66046 65 (A)--O -0.47250 2.22826 66 (A)--O -0.46048 2.09817 67 (A)--O -0.46008 2.11234 68 (A)--O -0.45523 2.48186 69 (A)--O -0.45090 1.67937 70 (A)--O -0.44584 1.64229 71 (A)--O -0.43741 1.77864 72 (A)--O -0.43418 1.22220 73 (A)--O -0.43263 1.91505 74 (A)--O -0.41926 1.23850 75 (A)--O -0.40213 1.36101 76 (A)--O -0.38618 1.45081 77 (A)--O -0.38248 1.66225 78 (A)--O -0.37690 1.04883 79 (A)--O -0.37161 1.38643 80 (A)--O -0.36163 0.99466 81 (A)--O -0.35792 1.40320 82 (A)--O -0.34369 1.41735 83 (A)--O -0.33493 1.66483 84 (A)--O -0.32191 1.55387 85 (A)--O -0.30910 2.25301 86 (A)--O -0.29918 2.23502 87 (A)--O -0.28178 1.90339 88 (A)--O -0.27770 2.17352 89 (A)--O -0.26482 1.17336 90 (A)--O -0.26391 1.12174 91 (A)--O -0.26231 1.81169 92 (A)--O -0.25435 1.56254 93 (A)--O -0.24983 1.13601 94 (A)--O -0.24900 1.45511 95 (A)--O -0.23834 1.72860 96 (A)--V -0.09288 2.16134 97 (A)--V -0.05286 0.92183 98 (A)--V -0.04955 1.59854 99 (A)--V -0.03378 0.98104 100 (A)--V -0.03058 0.78138 101 (A)--V -0.02466 1.51665 102 (A)--V -0.01470 1.35342 103 (A)--V -0.00162 1.32249 104 (A)--V -0.00059 1.35223 105 (A)--V 0.00726 1.17890 106 (A)--V 0.01723 1.35039 107 (A)--V 0.03152 1.60246 108 (A)--V 0.05139 1.68263 109 (A)--V 0.06806 1.49950 110 (A)--V 0.07623 0.81933 111 (A)--V 0.09392 0.94013 112 (A)--V 0.10489 0.92505 113 (A)--V 0.10589 0.82399 114 (A)--V 0.11858 0.73197 115 (A)--V 0.12808 0.94833 116 (A)--V 0.13086 0.93736 117 (A)--V 0.14009 1.40755 118 (A)--V 0.14468 1.00337 119 (A)--V 0.15377 1.48152 120 (A)--V 0.15702 1.08841 121 (A)--V 0.16905 1.53247 122 (A)--V 0.17175 1.15520 123 (A)--V 0.17750 1.08486 124 (A)--V 0.17853 1.26272 125 (A)--V 0.18475 1.17577 126 (A)--V 0.18999 1.12235 127 (A)--V 0.19884 1.11273 128 (A)--V 0.20962 1.20969 129 (A)--V 0.21745 1.37033 130 (A)--V 0.22468 1.11978 131 (A)--V 0.23012 1.69323 132 (A)--V 0.25358 1.48487 133 (A)--V 0.25960 1.98735 134 (A)--V 0.26817 1.58613 135 (A)--V 0.28942 2.10036 136 (A)--V 0.29208 1.82565 137 (A)--V 0.30519 1.51763 138 (A)--V 0.30560 1.71335 139 (A)--V 0.30743 1.65160 140 (A)--V 0.31699 1.60050 141 (A)--V 0.32276 1.66702 142 (A)--V 0.33082 1.75226 143 (A)--V 0.33913 2.15152 144 (A)--V 0.34977 1.79344 145 (A)--V 0.35095 1.46124 146 (A)--V 0.35875 1.39605 147 (A)--V 0.36203 1.69240 148 (A)--V 0.37405 1.73044 149 (A)--V 0.38517 2.03897 150 (A)--V 0.38628 1.63613 151 (A)--V 0.39057 1.75794 152 (A)--V 0.39923 1.78310 153 (A)--V 0.41111 2.04783 154 (A)--V 0.42721 2.07382 155 (A)--V 0.45057 1.80190 156 (A)--V 0.45529 2.00189 157 (A)--V 0.47348 2.03227 158 (A)--V 0.48448 2.30509 159 (A)--V 0.49544 2.29893 160 (A)--V 0.51137 1.97804 161 (A)--V 0.52582 2.00917 162 (A)--V 0.53580 2.17810 163 (A)--V 0.53786 2.01941 164 (A)--V 0.54215 2.13632 165 (A)--V 0.54223 2.03539 166 (A)--V 0.55251 2.26515 167 (A)--V 0.55511 2.46351 168 (A)--V 0.55686 2.16486 169 (A)--V 0.56663 2.12441 170 (A)--V 0.56761 2.55535 171 (A)--V 0.58449 2.21288 172 (A)--V 0.58959 2.04198 173 (A)--V 0.59769 2.39370 174 (A)--V 0.60301 2.04414 175 (A)--V 0.60732 2.10303 176 (A)--V 0.61031 2.19863 177 (A)--V 0.61288 2.18172 178 (A)--V 0.61510 2.15105 179 (A)--V 0.61898 2.10715 180 (A)--V 0.62076 2.05182 181 (A)--V 0.62664 2.06188 182 (A)--V 0.63398 2.17559 183 (A)--V 0.63643 2.12633 184 (A)--V 0.65147 2.21474 185 (A)--V 0.66398 2.20082 186 (A)--V 0.67276 2.22141 187 (A)--V 0.69043 2.25794 188 (A)--V 0.69149 2.19009 189 (A)--V 0.70048 2.22600 190 (A)--V 0.70337 2.16569 191 (A)--V 0.71078 2.17216 192 (A)--V 0.72338 2.34228 193 (A)--V 0.75107 2.32283 194 (A)--V 0.76343 2.46357 195 (A)--V 0.76944 2.43018 196 (A)--V 0.77203 2.66020 197 (A)--V 0.79617 2.57708 198 (A)--V 0.81837 2.23589 199 (A)--V 0.82817 2.83607 200 (A)--V 0.83059 2.72034 201 (A)--V 0.83422 2.61453 202 (A)--V 0.83899 2.54534 203 (A)--V 0.84079 2.89143 204 (A)--V 0.84447 2.69130 205 (A)--V 0.84722 2.58708 206 (A)--V 0.85136 2.58530 207 (A)--V 0.85557 2.55566 208 (A)--V 0.86481 2.43928 209 (A)--V 0.86804 2.53717 210 (A)--V 0.87511 2.63692 211 (A)--V 0.89719 2.47531 212 (A)--V 0.90022 2.55114 213 (A)--V 0.91409 2.47372 214 (A)--V 0.91590 2.57958 215 (A)--V 0.91728 2.58093 216 (A)--V 0.92641 2.64769 217 (A)--V 0.93604 2.60874 218 (A)--V 0.95256 2.56570 219 (A)--V 0.95637 2.56446 220 (A)--V 0.95973 2.56327 221 (A)--V 0.96443 2.68060 222 (A)--V 0.97019 2.79704 223 (A)--V 0.97373 2.75742 224 (A)--V 0.98149 2.70462 225 (A)--V 0.98394 2.59912 226 (A)--V 0.99603 2.82002 227 (A)--V 1.00585 2.57383 228 (A)--V 1.01518 2.50866 229 (A)--V 1.02859 2.80376 230 (A)--V 1.05296 2.91040 231 (A)--V 1.08925 2.21494 232 (A)--V 1.09655 2.55173 233 (A)--V 1.10486 2.39009 234 (A)--V 1.11645 2.34601 235 (A)--V 1.12941 2.35023 236 (A)--V 1.13998 2.66901 237 (A)--V 1.15445 2.55374 238 (A)--V 1.15745 2.38172 239 (A)--V 1.16344 2.39385 240 (A)--V 1.17760 2.41307 241 (A)--V 1.18267 2.72171 242 (A)--V 1.21194 2.74907 243 (A)--V 1.23617 2.57373 244 (A)--V 1.24377 2.40426 245 (A)--V 1.25413 2.68617 246 (A)--V 1.25846 2.41071 247 (A)--V 1.28323 2.86500 248 (A)--V 1.29845 2.75465 249 (A)--V 1.35891 2.81629 250 (A)--V 1.38548 2.94574 251 (A)--V 1.39649 2.77574 252 (A)--V 1.40365 2.58744 253 (A)--V 1.41308 2.78939 254 (A)--V 1.41689 2.57256 255 (A)--V 1.42357 2.84983 256 (A)--V 1.43166 2.54117 257 (A)--V 1.44631 2.53725 258 (A)--V 1.46783 2.66451 259 (A)--V 1.47546 2.66844 260 (A)--V 1.48225 2.66487 261 (A)--V 1.48870 2.66985 262 (A)--V 1.49718 2.69198 263 (A)--V 1.50220 2.80193 264 (A)--V 1.51149 2.69156 265 (A)--V 1.54794 2.76780 266 (A)--V 1.55303 2.85319 267 (A)--V 1.56373 3.30872 268 (A)--V 1.64391 3.21833 269 (A)--V 1.66601 3.36961 270 (A)--V 1.67047 3.60838 271 (A)--V 1.68150 3.70617 272 (A)--V 1.68954 3.68355 273 (A)--V 1.69635 3.50377 274 (A)--V 1.71871 3.73106 275 (A)--V 1.72239 3.59887 276 (A)--V 1.75332 3.70922 277 (A)--V 1.76125 3.03788 278 (A)--V 1.77584 3.21725 279 (A)--V 1.77949 3.28581 280 (A)--V 1.79532 3.38402 281 (A)--V 1.79643 3.29772 282 (A)--V 1.80721 3.33804 283 (A)--V 1.81705 3.18349 284 (A)--V 1.82500 3.31948 285 (A)--V 1.83407 3.52855 286 (A)--V 1.86512 3.21750 287 (A)--V 1.87028 3.27402 288 (A)--V 1.87397 3.41260 289 (A)--V 1.88675 3.49675 290 (A)--V 1.90705 3.26589 291 (A)--V 1.91643 3.25156 292 (A)--V 1.93297 3.24505 293 (A)--V 1.96548 3.47664 294 (A)--V 1.96793 3.48252 295 (A)--V 1.98315 3.53894 296 (A)--V 2.00836 3.68283 297 (A)--V 2.02879 3.58763 298 (A)--V 2.03343 3.67078 299 (A)--V 2.05697 3.35097 300 (A)--V 2.07830 3.74750 301 (A)--V 2.08443 3.79495 302 (A)--V 2.08857 3.76571 303 (A)--V 2.09959 3.72730 304 (A)--V 2.11028 3.80072 305 (A)--V 2.12912 3.60820 306 (A)--V 2.13027 3.35368 307 (A)--V 2.14097 3.63089 308 (A)--V 2.14263 3.37331 309 (A)--V 2.14465 3.33322 310 (A)--V 2.15430 3.59705 311 (A)--V 2.15568 3.57147 312 (A)--V 2.15664 3.44676 313 (A)--V 2.16798 3.64055 314 (A)--V 2.18345 3.76323 315 (A)--V 2.25562 3.55139 316 (A)--V 2.28449 3.55098 317 (A)--V 2.29230 3.55668 318 (A)--V 2.29932 3.55147 319 (A)--V 2.30606 3.55568 320 (A)--V 2.30655 3.54218 321 (A)--V 2.32064 3.54081 322 (A)--V 2.40533 4.34836 323 (A)--V 2.52066 4.01722 324 (A)--V 2.53537 3.97996 325 (A)--V 2.54375 3.90256 326 (A)--V 2.56323 4.04404 327 (A)--V 2.57458 4.13749 328 (A)--V 2.58375 4.15148 329 (A)--V 2.62285 4.43549 330 (A)--V 2.63355 3.92111 331 (A)--V 2.64782 3.92105 332 (A)--V 2.65455 3.98386 333 (A)--V 2.65786 4.41760 334 (A)--V 2.67268 4.43898 335 (A)--V 2.69025 4.48389 336 (A)--V 2.70616 4.48175 337 (A)--V 2.71715 4.58916 338 (A)--V 2.73309 4.58983 339 (A)--V 2.73896 4.58369 340 (A)--V 2.75616 4.58599 341 (A)--V 2.76349 4.21052 342 (A)--V 2.77922 4.21306 343 (A)--V 2.88658 4.89605 344 (A)--V 2.92839 4.97539 345 (A)--V 3.01326 4.92701 346 (A)--V 3.03286 4.92968 347 (A)--V 3.08216 4.84974 348 (A)--V 3.13417 5.16357 349 (A)--V 3.36013 5.10877 350 (A)--V 3.37477 5.10912 351 (A)--V 6.29640 8.32927 352 (A)--V 6.29861 8.33250 353 (A)--V 6.33171 8.36800 354 (A)--V 6.60834 8.59064 355 (A)--V 6.81105 8.77607 356 (A)--V 6.90563 8.83624 357 (A)--V 34.72492 8.75002 358 (A)--V 34.76615 8.75647 Total kinetic energy from orbitals= 1.632709086928D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 16 22:14:32 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l9999.exe) THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Error termination request processed by link 9999. Error termination via Lnk1e in D:\g03w\l9999.exe at Sat Feb 16 22:14:35 2008. Job cpu time: 0 days 3 hours 22 minutes 3.0 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 13 Scr= 1