Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_prod_PM6. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.07258 -1.50987 1.19727 C 0.4978 -1.42979 -0.19606 C 1.58965 -0.35794 -0.21621 C 1.10227 0.94286 0.3097 C -0.30416 0.86163 0.8441 C -0.47918 -0.33916 1.71508 H 3.13803 -1.56474 -1.04118 H -0.14999 -2.47346 1.67873 H 0.80151 -2.40184 -0.63277 C 2.82215 -0.60276 -0.66119 C 1.80599 2.07837 0.31098 H -0.65435 1.79816 1.31384 H -0.94632 -0.21296 2.68488 H 2.81218 2.15597 -0.07578 H 1.43416 3.01283 0.70413 H 3.60955 0.13855 -0.68089 O -0.53359 -0.96693 -1.09877 S -1.31971 0.48173 -0.69273 O -2.68448 0.24307 -0.24404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.5302 estimate D2E/DX2 ! ! R5 R(2,9) 1.1081 estimate D2E/DX2 ! ! R6 R(2,17) 1.4467 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,11) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.4937 estimate D2E/DX2 ! ! R12 R(5,12) 1.1047 estimate D2E/DX2 ! ! R13 R(5,18) 1.8808 estimate D2E/DX2 ! ! R14 R(6,13) 1.0838 estimate D2E/DX2 ! ! R15 R(7,10) 1.0815 estimate D2E/DX2 ! ! R16 R(10,16) 1.0816 estimate D2E/DX2 ! ! R17 R(11,14) 1.0808 estimate D2E/DX2 ! ! R18 R(11,15) 1.0798 estimate D2E/DX2 ! ! R19 R(17,18) 1.6975 estimate D2E/DX2 ! ! R20 R(18,19) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.12 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.1114 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.7419 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.6221 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.9179 estimate D2E/DX2 ! ! A6 A(1,2,17) 108.901 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.4389 estimate D2E/DX2 ! ! A8 A(3,2,17) 106.0446 estimate D2E/DX2 ! ! A9 A(9,2,17) 103.3061 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.0035 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.3765 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6199 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6217 estimate D2E/DX2 ! ! A14 A(3,4,11) 124.8826 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.4931 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.0708 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.6409 estimate D2E/DX2 ! ! A18 A(4,5,18) 103.008 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.3556 estimate D2E/DX2 ! ! A20 A(6,5,18) 104.5258 estimate D2E/DX2 ! ! A21 A(12,5,18) 110.3356 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1313 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2357 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.5976 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4154 estimate D2E/DX2 ! ! A26 A(3,10,16) 123.5918 estimate D2E/DX2 ! ! A27 A(7,10,16) 112.9928 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4444 estimate D2E/DX2 ! ! A29 A(4,11,15) 123.6782 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.8759 estimate D2E/DX2 ! ! A31 A(2,17,18) 116.9974 estimate D2E/DX2 ! ! A32 A(5,18,17) 96.7638 estimate D2E/DX2 ! ! A33 A(5,18,19) 106.6998 estimate D2E/DX2 ! ! A34 A(17,18,19) 111.5818 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.2721 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.09 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -62.7934 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -129.5027 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.1353 estimate D2E/DX2 ! ! D6 D(8,1,2,17) 115.4319 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1952 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 177.5994 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -178.2849 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.4902 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -53.3501 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 126.6309 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 176.7476 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -3.2715 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 63.5601 estimate D2E/DX2 ! ! D16 D(17,2,3,10) -116.459 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 53.7909 estimate D2E/DX2 ! ! D18 D(3,2,17,18) -62.9318 estimate D2E/DX2 ! ! D19 D(9,2,17,18) 176.3788 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 4.9788 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -174.4519 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -175.0014 estimate D2E/DX2 ! ! D23 D(10,3,4,11) 5.568 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 0.2897 estimate D2E/DX2 ! ! D25 D(2,3,10,16) -179.7643 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -179.732 estimate D2E/DX2 ! ! D27 D(4,3,10,16) 0.2139 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 46.0852 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 175.3138 estimate D2E/DX2 ! ! D30 D(3,4,5,18) -65.3146 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -134.4686 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -5.2399 estimate D2E/DX2 ! ! D33 D(11,4,5,18) 114.1317 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -0.0923 estimate D2E/DX2 ! ! D35 D(3,4,11,15) -179.6226 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -179.4692 estimate D2E/DX2 ! ! D37 D(5,4,11,15) 1.0005 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.6967 estimate D2E/DX2 ! ! D39 D(4,5,6,13) 131.3548 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 179.9232 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 1.9746 estimate D2E/DX2 ! ! D42 D(18,5,6,1) 59.7299 estimate D2E/DX2 ! ! D43 D(18,5,6,13) -118.2186 estimate D2E/DX2 ! ! D44 D(4,5,18,17) 59.0492 estimate D2E/DX2 ! ! D45 D(4,5,18,19) 174.0291 estimate D2E/DX2 ! ! D46 D(6,5,18,17) -57.1204 estimate D2E/DX2 ! ! D47 D(6,5,18,19) 57.8595 estimate D2E/DX2 ! ! D48 D(12,5,18,17) -179.3135 estimate D2E/DX2 ! ! D49 D(12,5,18,19) -64.3336 estimate D2E/DX2 ! ! D50 D(2,17,18,5) 2.9531 estimate D2E/DX2 ! ! D51 D(2,17,18,19) -108.0306 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072584 -1.509869 1.197266 2 6 0 0.497800 -1.429788 -0.196060 3 6 0 1.589645 -0.357941 -0.216209 4 6 0 1.102273 0.942864 0.309698 5 6 0 -0.304164 0.861631 0.844101 6 6 0 -0.479176 -0.339161 1.715084 7 1 0 3.138031 -1.564738 -1.041176 8 1 0 -0.149985 -2.473458 1.678728 9 1 0 0.801513 -2.401840 -0.632770 10 6 0 2.822153 -0.602763 -0.661187 11 6 0 1.805987 2.078371 0.310976 12 1 0 -0.654351 1.798159 1.313836 13 1 0 -0.946318 -0.212962 2.684877 14 1 0 2.812184 2.155974 -0.075777 15 1 0 1.434161 3.012827 0.704134 16 1 0 3.609548 0.138553 -0.680886 17 8 0 -0.533591 -0.966934 -1.098767 18 16 0 -1.319709 0.481732 -0.692726 19 8 0 -2.684480 0.243068 -0.244037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 2.467358 1.530159 0.000000 4 C 2.860763 2.500131 1.485329 0.000000 5 C 2.408810 2.641152 2.489604 1.506735 0.000000 6 C 1.343134 2.407576 2.830241 2.473798 1.493701 7 H 3.914292 2.775473 2.129420 3.501034 4.614135 8 H 1.079954 2.241362 3.330542 3.887628 3.441394 9 H 2.215556 1.108080 2.229843 3.487943 3.748855 10 C 3.557554 2.510564 1.333049 2.507901 3.766192 11 C 4.146083 3.778309 2.502068 1.335886 2.493475 12 H 3.360817 3.745248 3.467755 2.196714 1.104702 13 H 2.158325 3.444697 3.855960 3.342773 2.226111 14 H 4.835383 4.269488 2.798945 2.131671 3.497588 15 H 4.792519 4.628601 3.497611 2.133185 2.769298 16 H 4.450039 3.518199 2.131300 2.813290 4.262108 17 O 2.403970 1.446679 2.378637 2.882213 2.677877 18 S 3.015604 2.684013 3.065365 2.661483 1.880822 19 O 3.460078 3.595505 4.316264 3.890480 2.689344 6 7 8 9 10 6 C 0.000000 7 H 4.709904 0.000000 8 H 2.159841 4.362877 0.000000 9 H 3.377459 2.515323 2.500700 0.000000 10 C 4.076141 1.081465 4.219989 2.705637 0.000000 11 C 3.610810 4.107907 5.139622 4.687421 3.027569 12 H 2.181702 5.589036 4.316740 4.852711 4.663821 13 H 1.083811 5.691456 2.599293 4.341991 5.054648 14 H 4.501770 3.857703 5.769261 5.012655 2.820183 15 H 3.989825 5.186847 5.792985 5.613036 4.106472 16 H 4.763040 1.803701 5.150191 3.786948 1.081632 17 O 2.883543 3.720416 3.182962 2.014599 3.403691 18 S 2.679162 4.917408 3.965501 3.580246 4.281605 19 O 3.006744 6.148596 4.183324 4.393040 5.586810 11 12 13 14 15 11 C 0.000000 12 H 2.671612 0.000000 13 H 4.296603 2.451450 0.000000 14 H 1.080756 3.751789 5.230622 0.000000 15 H 1.079831 2.491794 4.471659 1.800390 0.000000 16 H 2.828342 4.991397 5.675195 2.252095 3.861611 17 O 4.090829 3.671645 3.880049 4.689699 4.791764 18 S 3.650568 2.490376 3.468461 4.500695 3.992676 19 O 4.882691 2.994445 3.436235 5.822442 5.053098 16 17 18 19 16 H 0.000000 17 O 4.308402 0.000000 18 S 4.941203 1.697493 0.000000 19 O 6.310036 2.611703 1.456325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 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 -0.171652 -1.342609 1.361284 2 6 0 0.399849 -1.460666 -0.028881 3 6 0 1.522126 -0.432278 -0.184765 4 6 0 1.072818 0.939275 0.166184 5 6 0 -0.335010 0.968541 0.702294 6 6 0 -0.543970 -0.103363 1.721363 7 1 0 3.034513 -1.779947 -0.841197 8 1 0 -0.276470 -2.232839 1.963616 9 1 0 0.675114 -2.489533 -0.334665 10 6 0 2.746759 -0.768090 -0.590381 11 6 0 1.808975 2.044670 0.022083 12 1 0 -0.657731 1.967824 1.045297 13 1 0 -1.006616 0.161138 2.665103 14 1 0 2.816726 2.042472 -0.368385 15 1 0 1.464512 3.032569 0.289361 16 1 0 3.555184 -0.058505 -0.703810 17 8 0 -0.618387 -1.089668 -0.987231 18 16 0 -1.362137 0.421420 -0.775258 19 8 0 -2.732914 0.282321 -0.303553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585729 0.9800149 0.8654358 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.324375119989 -2.537164020847 2.572453072020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.755605775542 -2.760259178886 -0.054576939955 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.876402113103 -0.816887719545 -0.349155968972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.027331778417 1.774973081857 0.314042477506 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.633077564700 1.830276613084 1.327144186704 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.027954796222 -0.195327655785 3.252904336553 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.734398895281 -3.363613223226 -1.589632803891 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.522452653738 -4.219454634731 3.710696329808 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.275780575437 -4.704536279798 -0.632425730267 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.190622757168 -1.451479950981 -1.115658633183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 3.418467664176 3.863867182995 0.041731610696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.242931525197 3.718648681504 1.975324220564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.902228019316 0.304507126850 5.036313890806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.322840874302 3.859711775020 -0.696147283765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 2.767526949153 5.730725213764 0.546812552296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 6.718325038119 -0.110558722342 -1.330008837746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -1.168582870989 -2.059174209658 -1.865596607655 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -2.574066447790 0.796368592171 -1.465025251415 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.164458705807 0.533509519267 -0.573632537767 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1731591366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.340753903274E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17452 -1.11417 -1.04111 -1.01076 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17452 -1.11417 -1.04111 -1.01076 -0.99246 1 1 C 1S 0.19161 -0.22655 0.03595 0.32415 -0.27287 2 1PX -0.00324 -0.02583 -0.00741 -0.05074 -0.03429 3 1PY 0.08034 -0.06055 -0.03611 0.13636 -0.00586 4 1PZ -0.06055 0.06894 -0.05414 0.05776 0.03309 5 2 C 1S 0.22293 -0.32550 0.17722 -0.07367 -0.27299 6 1PX -0.05900 0.01536 -0.15950 -0.05567 -0.11697 7 1PY 0.08898 -0.07974 -0.00088 -0.02020 0.02429 8 1PZ 0.00222 0.00287 -0.10441 0.16073 -0.10325 9 3 C 1S 0.15979 -0.29601 -0.21229 -0.32791 -0.26724 10 1PX -0.07394 0.06111 -0.08492 -0.13124 -0.07523 11 1PY 0.00953 0.00176 -0.11561 0.01491 0.17243 12 1PZ 0.01981 -0.01756 -0.01635 0.07227 0.01985 13 4 C 1S 0.18088 -0.25031 -0.39909 -0.10793 0.27549 14 1PX -0.06404 0.00924 -0.05190 -0.14833 -0.02721 15 1PY -0.04654 0.06046 -0.05861 0.01471 0.18061 16 1PZ 0.00804 0.00033 0.00250 0.08048 0.01066 17 5 C 1S 0.28253 -0.14370 -0.20911 0.25281 0.20329 18 1PX -0.01866 -0.09707 -0.08639 -0.03568 0.06491 19 1PY -0.08848 0.05446 -0.02952 -0.08261 0.06793 20 1PZ -0.04776 -0.01794 0.00582 0.09692 -0.06345 21 6 C 1S 0.21950 -0.17935 -0.07508 0.44033 -0.10303 22 1PX 0.02143 -0.05272 -0.02062 0.02707 -0.01955 23 1PY -0.00609 0.03978 -0.05354 -0.04937 0.12518 24 1PZ -0.09981 0.05845 0.01510 -0.05463 -0.00962 25 7 H 1S 0.01312 -0.04644 -0.05147 -0.13629 -0.13458 26 8 H 1S 0.04642 -0.06480 0.01657 0.11268 -0.11270 27 9 H 1S 0.05735 -0.10944 0.07014 -0.05403 -0.13483 28 10 C 1S 0.04126 -0.13456 -0.18069 -0.36242 -0.29974 29 1PX -0.03466 0.07523 0.04941 0.09950 0.09004 30 1PY 0.00759 -0.01712 -0.05174 -0.03613 0.02254 31 1PZ 0.01044 -0.02419 -0.02794 -0.02634 -0.02990 32 11 C 1S 0.05302 -0.11002 -0.32748 -0.14890 0.31576 33 1PX -0.02904 0.03233 0.06589 -0.01096 -0.08161 34 1PY -0.03301 0.05957 0.10808 0.05634 -0.05358 35 1PZ 0.00513 -0.00531 -0.01398 0.01630 0.01851 36 12 H 1S 0.08841 -0.03339 -0.09820 0.09627 0.10329 37 13 H 1S 0.05914 -0.04582 -0.03110 0.16723 -0.03251 38 14 H 1S 0.01412 -0.03952 -0.12413 -0.08158 0.10205 39 15 H 1S 0.01863 -0.03351 -0.11871 -0.04002 0.13767 40 16 H 1S 0.01174 -0.04415 -0.08533 -0.14479 -0.09333 41 17 O 1S 0.30186 -0.20422 0.59743 -0.29140 0.33795 42 1PX 0.00532 -0.12790 0.06179 -0.04111 -0.06259 43 1PY 0.10314 0.02653 0.02431 -0.01403 0.10104 44 1PZ 0.11438 -0.09104 0.11138 -0.01315 -0.01645 45 18 S 1S 0.52271 0.27372 0.01970 -0.04629 0.11126 46 1PX -0.08551 -0.28455 0.07518 0.04459 0.16269 47 1PY -0.10364 -0.00011 -0.14314 0.07029 -0.05986 48 1PZ 0.16761 0.05537 -0.05252 0.05975 -0.00707 49 1D 0 -0.02360 -0.02222 -0.00832 0.01760 -0.00131 50 1D+1 -0.01687 -0.03838 -0.00011 0.01601 0.01562 51 1D-1 0.00404 0.00101 -0.00157 0.00089 0.01183 52 1D+2 0.03965 0.04601 -0.02115 -0.00606 -0.02579 53 1D-2 -0.00434 0.01067 -0.02130 0.00779 -0.01260 54 19 O 1S 0.39394 0.49924 -0.10656 -0.10982 -0.21203 55 1PX 0.22908 0.20619 -0.02698 -0.02837 -0.02804 56 1PY 0.00811 0.02393 -0.02746 0.00740 -0.01475 57 1PZ -0.05209 -0.07470 0.00417 0.02891 0.01700 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S 0.24804 0.24487 0.21664 -0.10299 0.25125 2 1PX 0.04001 -0.11842 0.02821 -0.04040 0.01314 3 1PY -0.09129 0.10394 -0.04531 0.15795 -0.19300 4 1PZ -0.07242 0.19132 0.01548 0.10686 0.01090 5 2 C 1S 0.29183 -0.28971 -0.08490 -0.18811 -0.09931 6 1PX -0.07920 -0.10294 0.06633 0.00882 -0.18887 7 1PY -0.08096 -0.01528 0.10638 0.16612 -0.10776 8 1PZ 0.05526 0.04109 0.21707 -0.09371 0.13596 9 3 C 1S -0.12494 -0.10424 0.14076 0.22493 -0.20156 10 1PX -0.15433 0.24781 -0.07961 -0.08615 0.09536 11 1PY 0.01096 0.03764 0.13282 0.22524 0.14058 12 1PZ 0.05706 -0.05547 0.06823 0.05574 0.02503 13 4 C 1S 0.11716 -0.10238 0.10611 0.23384 0.22382 14 1PX 0.14933 0.18708 0.07979 0.05418 -0.16056 15 1PY 0.16491 0.12520 -0.14813 -0.24073 0.06199 16 1PZ -0.02455 -0.02617 -0.08981 -0.00805 0.06812 17 5 C 1S -0.27787 -0.22133 -0.27672 -0.11048 0.12860 18 1PX 0.08635 -0.05786 0.04322 0.16655 0.20558 19 1PY 0.04242 -0.05711 -0.09976 -0.10226 0.13839 20 1PZ -0.00637 0.11467 -0.21206 0.11045 -0.12441 21 6 C 1S -0.10846 0.32096 -0.17590 0.16475 -0.22823 22 1PX 0.03163 -0.02438 0.05211 0.03053 0.09256 23 1PY -0.16084 -0.17192 -0.23571 -0.00098 -0.12162 24 1PZ 0.03269 0.10173 -0.02536 0.06500 -0.08546 25 7 H 1S -0.13568 0.12307 -0.12211 -0.16439 0.14046 26 8 H 1S 0.12995 0.13041 0.12260 -0.08682 0.21805 27 9 H 1S 0.14673 -0.13529 -0.11758 -0.16162 -0.03249 28 10 C 1S -0.31137 0.28001 -0.15349 -0.17888 0.19394 29 1PX 0.02462 0.06901 -0.06537 -0.11076 0.22048 30 1PY -0.00451 0.03297 0.06531 0.10576 -0.00353 31 1PZ -0.00521 -0.01198 0.03780 0.04717 -0.05153 32 11 C 1S 0.38118 0.24153 -0.05680 -0.21291 -0.22192 33 1PX -0.01228 0.06675 0.01689 -0.02970 -0.19254 34 1PY -0.01924 0.01885 -0.07956 -0.16616 -0.16778 35 1PZ 0.00508 -0.01461 -0.02971 0.00472 0.05318 36 12 H 1S -0.11404 -0.09548 -0.22367 -0.11313 0.07167 37 13 H 1S -0.06109 0.17734 -0.14113 0.09961 -0.19488 38 14 H 1S 0.16386 0.15364 -0.01660 -0.12191 -0.21775 39 15 H 1S 0.16890 0.10718 -0.07691 -0.18138 -0.15682 40 16 H 1S -0.12871 0.17406 -0.07911 -0.10076 0.18508 41 17 O 1S -0.01904 0.25619 -0.15523 0.18161 0.10795 42 1PX 0.11371 -0.15402 -0.20985 0.02848 -0.07192 43 1PY -0.16431 0.06406 0.29279 -0.04514 -0.08719 44 1PZ 0.08135 -0.06982 -0.04291 -0.06746 -0.00152 45 18 S 1S -0.20620 -0.03209 0.33601 -0.32248 -0.12938 46 1PX -0.16858 -0.03547 0.10736 -0.10158 -0.00091 47 1PY 0.01831 -0.13371 -0.11968 -0.06574 0.01585 48 1PZ -0.04125 -0.07913 -0.07495 -0.07505 -0.00419 49 1D 0 -0.01030 -0.01021 -0.01494 -0.01354 -0.00674 50 1D+1 -0.02131 -0.01443 0.00243 -0.01785 0.00644 51 1D-1 -0.01587 -0.00026 0.00447 -0.00826 0.00345 52 1D+2 0.02619 -0.01917 -0.02394 0.01467 0.00068 53 1D-2 0.00965 -0.01598 -0.02019 -0.00436 0.00978 54 19 O 1S 0.27989 0.00289 -0.27860 0.32383 0.14258 55 1PX -0.01272 -0.00891 0.08903 -0.11534 -0.08350 56 1PY 0.00491 -0.03309 -0.03331 -0.02636 -0.00354 57 1PZ -0.02166 -0.01506 -0.04761 0.00220 0.01411 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S -0.08102 0.02301 0.14491 0.08114 -0.01923 2 1PX -0.01576 0.14151 0.00223 -0.15284 0.05493 3 1PY 0.25269 0.07586 -0.20192 0.10410 -0.26525 4 1PZ -0.25055 -0.09404 -0.03626 0.27461 0.14071 5 2 C 1S 0.00121 -0.01457 -0.11653 -0.14775 0.06287 6 1PX -0.24592 0.20082 -0.13356 0.00123 0.13953 7 1PY 0.17970 0.15782 0.03247 0.26870 0.03130 8 1PZ 0.04043 0.21665 0.12642 -0.24845 -0.03863 9 3 C 1S -0.14453 0.03849 0.15616 0.07245 -0.02417 10 1PX -0.08717 -0.07218 0.19027 -0.07095 -0.32627 11 1PY 0.15176 -0.24182 0.12797 -0.10723 0.12432 12 1PZ 0.03868 0.07901 -0.00722 -0.14029 0.05219 13 4 C 1S -0.03637 -0.10326 -0.17993 -0.05333 0.01231 14 1PX 0.01646 -0.18620 0.06553 -0.20772 -0.08136 15 1PY -0.11753 0.02605 -0.18730 0.01901 -0.23687 16 1PZ -0.02513 0.15310 -0.04299 -0.07818 -0.08041 17 5 C 1S -0.04722 0.08012 0.19702 -0.00162 0.02573 18 1PX -0.01369 0.17819 -0.24309 0.02544 0.00696 19 1PY -0.29316 -0.01632 0.11533 0.08677 0.05116 20 1PZ -0.04288 0.10263 0.05704 -0.31831 -0.06021 21 6 C 1S -0.01009 -0.06689 -0.14953 -0.06252 -0.01123 22 1PX 0.06779 0.16309 -0.00725 0.01638 -0.09720 23 1PY -0.02705 0.03018 0.05768 -0.32795 0.13633 24 1PZ -0.28448 -0.15448 -0.17361 0.02812 0.26964 25 7 H 1S 0.07631 0.10420 -0.26473 0.05858 0.08182 26 8 H 1S -0.25956 -0.06968 0.17034 0.09265 0.19111 27 9 H 1S -0.15763 -0.10543 -0.13060 -0.19589 0.04839 28 10 C 1S 0.10016 0.01935 -0.06199 0.01612 -0.00076 29 1PX 0.29852 -0.03765 -0.20734 -0.11208 0.35824 30 1PY 0.06031 -0.18366 0.28701 -0.10916 0.01783 31 1PZ -0.08139 0.02465 0.11839 -0.05627 -0.13205 32 11 C 1S 0.04701 0.08251 0.02610 0.03018 0.00246 33 1PX 0.16368 -0.00838 0.26601 -0.08248 0.26468 34 1PY 0.03913 0.27435 0.14170 0.23159 0.07272 35 1PZ -0.05934 0.07290 -0.08126 -0.01712 -0.13662 36 12 H 1S -0.19783 0.01936 0.22351 -0.01197 0.03185 37 13 H 1S -0.18741 -0.15974 -0.16311 -0.07775 0.21296 38 14 H 1S 0.14138 0.01873 0.19654 -0.03298 0.21402 39 15 H 1S 0.00134 0.21346 0.03874 0.16954 -0.02909 40 16 H 1S 0.22798 -0.08508 -0.01477 -0.09331 0.21632 41 17 O 1S -0.14177 0.06421 0.09135 -0.01200 -0.03507 42 1PX 0.12363 -0.23748 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0.00000 0.84567 38 14 H 1S 0.00000 0.00000 0.83498 39 15 H 1S 0.00000 0.00000 0.00000 0.83813 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84069 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.87986 42 1PX 0.00000 1.57593 43 1PY 0.00000 0.00000 1.54737 44 1PZ 0.00000 0.00000 0.00000 1.56975 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85332 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.74006 47 1PY 0.00000 0.81340 48 1PZ 0.00000 0.00000 1.04206 49 1D 0 0.00000 0.00000 0.00000 0.04943 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.09374 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.02412 52 1D+2 0.00000 0.08250 53 1D-2 0.00000 0.00000 0.11418 54 19 O 1S 0.00000 0.00000 0.00000 1.88294 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34705 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68037 57 1PZ 0.00000 1.74875 Gross orbital populations: 1 1 1 C 1S 1.12563 2 1PX 1.05472 3 1PY 1.05585 4 1PZ 1.03297 5 2 C 1S 1.09976 6 1PX 0.84699 7 1PY 1.02018 8 1PZ 0.87113 9 3 C 1S 1.11204 10 1PX 0.97908 11 1PY 0.97447 12 1PZ 0.98294 13 4 C 1S 1.08865 14 1PX 0.92476 15 1PY 0.94847 16 1PZ 0.94808 17 5 C 1S 1.13462 18 1PX 1.06508 19 1PY 1.11800 20 1PZ 1.10515 21 6 C 1S 1.11020 22 1PX 0.97543 23 1PY 0.95556 24 1PZ 1.02085 25 7 H 1S 0.84098 26 8 H 1S 0.83076 27 9 H 1S 0.85079 28 10 C 1S 1.12109 29 1PX 1.04333 30 1PY 1.14201 31 1PZ 1.01355 32 11 C 1S 1.12113 33 1PX 1.11269 34 1PY 1.07475 35 1PZ 1.07555 36 12 H 1S 0.81845 37 13 H 1S 0.84567 38 14 H 1S 0.83498 39 15 H 1S 0.83813 40 16 H 1S 0.84069 41 17 O 1S 1.87986 42 1PX 1.57593 43 1PY 1.54737 44 1PZ 1.56975 45 18 S 1S 1.85332 46 1PX 0.74006 47 1PY 0.81340 48 1PZ 1.04206 49 1D 0 0.04943 50 1D+1 0.09374 51 1D-1 0.02412 52 1D+2 0.08250 53 1D-2 0.11418 54 19 O 1S 1.88294 55 1PX 1.34705 56 1PY 1.68037 57 1PZ 1.74875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838072 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909954 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422858 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062045 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830762 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850793 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384123 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818446 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845671 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834983 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838125 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840689 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572912 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812812 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659107 Mulliken charges: 1 1 C -0.269168 2 C 0.161928 3 C -0.048520 4 C 0.090046 5 C -0.422858 6 C -0.062045 7 H 0.159016 8 H 0.169238 9 H 0.149207 10 C -0.319976 11 C -0.384123 12 H 0.181554 13 H 0.154329 14 H 0.165017 15 H 0.161875 16 H 0.159311 17 O -0.572912 18 S 1.187188 19 O -0.659107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099931 2 C 0.311135 3 C -0.048520 4 C 0.090046 5 C -0.241304 6 C 0.092284 10 C -0.001649 11 C -0.057231 17 O -0.572912 18 S 1.187188 19 O -0.659107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6801 Y= 1.0854 Z= 0.5268 Tot= 3.8728 N-N= 3.511731591366D+02 E-N=-6.303165697922D+02 KE=-3.450136231419D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174524 -0.998864 2 O -1.114171 -0.984181 3 O -1.041110 -0.954161 4 O -1.010756 -0.992530 5 O -0.992457 -0.951940 6 O -0.904435 -0.877252 7 O -0.867469 -0.847379 8 O -0.801891 -0.734907 9 O -0.784102 -0.743118 10 O -0.712938 -0.711401 11 O -0.646226 -0.616861 12 O -0.640341 -0.558869 13 O -0.613170 -0.600643 14 O -0.600921 -0.537827 15 O -0.560757 -0.515344 16 O -0.549540 -0.450927 17 O -0.531067 -0.498981 18 O -0.525145 -0.499892 19 O -0.509946 -0.482189 20 O -0.484440 -0.402331 21 O -0.478049 -0.417302 22 O -0.474192 -0.393831 23 O -0.455945 -0.424804 24 O -0.436663 -0.417009 25 O -0.410877 -0.335321 26 O -0.400346 -0.293953 27 O -0.386194 -0.371313 28 O -0.366422 -0.359738 29 O -0.324177 -0.277812 30 V -0.011855 -0.278365 31 V -0.003018 -0.160075 32 V 0.013913 -0.209975 33 V 0.030767 -0.193798 34 V 0.046092 -0.141013 35 V 0.055479 -0.241736 36 V 0.111753 -0.212632 37 V 0.114671 -0.157857 38 V 0.126392 -0.216736 39 V 0.131042 -0.219394 40 V 0.135314 -0.214503 41 V 0.146369 -0.230083 42 V 0.184427 -0.243681 43 V 0.188304 -0.242808 44 V 0.194497 -0.178807 45 V 0.198027 -0.201199 46 V 0.202577 -0.146669 47 V 0.204927 -0.167557 48 V 0.205647 -0.227093 49 V 0.208905 -0.166619 50 V 0.211214 -0.218867 51 V 0.213725 -0.220989 52 V 0.215729 -0.260654 53 V 0.217627 -0.247156 54 V 0.226177 -0.246903 55 V 0.226774 -0.129016 56 V 0.231198 -0.117462 57 V 0.265778 -0.035470 Total kinetic energy from orbitals=-3.450136231419D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026768 0.000023769 -0.000041907 2 6 -0.000001570 0.000035874 -0.000050995 3 6 0.000119898 -0.000035726 -0.000029407 4 6 0.000028456 0.000006202 -0.000029133 5 6 0.000000093 0.000018247 -0.000030566 6 6 0.000004091 0.000004838 -0.000028873 7 1 -0.000007461 0.000004542 0.000017582 8 1 -0.000004148 0.000004871 -0.000006396 9 1 -0.000003366 0.000006131 -0.000004504 10 6 -0.000064230 -0.000021047 0.000145188 11 6 0.000016139 -0.000009705 -0.000040950 12 1 0.000002607 -0.000000334 -0.000003735 13 1 0.000000524 0.000000675 -0.000002458 14 1 -0.000006661 -0.000003307 0.000000095 15 1 0.000003656 -0.000001630 -0.000006515 16 1 -0.000021759 -0.000018364 0.000017892 17 8 0.000016251 0.000100837 -0.000048152 18 16 -0.000239143 -0.000028802 0.000089144 19 8 0.000183391 -0.000087070 0.000053689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239143 RMS 0.000056130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151457 RMS 0.000050227 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31071 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93170 RFO step: Lambda=-1.09711576D-05 EMin= 8.47225275D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00598243 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R4 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89112 R5 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R6 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R9 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R10 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R11 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R12 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R13 3.55424 -0.00006 0.00000 -0.00046 -0.00045 3.55378 R14 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R15 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R16 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R17 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R18 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R19 3.20780 -0.00004 0.00000 -0.00014 -0.00014 3.20766 R20 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75190 A1 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A2 2.07889 -0.00001 0.00000 0.00003 0.00003 2.07891 A3 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A4 1.89581 -0.00005 0.00000 -0.00108 -0.00108 1.89473 A5 2.00570 0.00001 0.00000 0.00019 0.00019 2.00588 A6 1.90068 -0.00007 0.00000 0.00016 0.00016 1.90084 A7 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A8 1.85083 0.00012 0.00000 0.00087 0.00087 1.85170 A9 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A10 1.95483 0.00002 0.00000 -0.00035 -0.00037 1.95447 A11 2.13587 -0.00004 0.00000 0.00007 0.00007 2.13595 A12 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A13 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A14 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17941 A15 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A16 1.93855 -0.00002 0.00000 0.00029 0.00029 1.93884 A17 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A18 1.79783 0.00010 0.00000 0.00124 0.00124 1.79907 A19 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A20 1.82432 -0.00010 0.00000 -0.00166 -0.00166 1.82266 A21 1.92572 0.00000 0.00000 -0.00012 -0.00011 1.92561 A22 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A23 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A25 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A26 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A27 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A28 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A29 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A31 2.04199 -0.00004 0.00000 0.00016 0.00015 2.04214 A32 1.68885 0.00004 0.00000 -0.00032 -0.00033 1.68852 A33 1.86226 -0.00009 0.00000 -0.00075 -0.00075 1.86151 A34 1.94747 -0.00002 0.00000 -0.00113 -0.00112 1.94635 D1 0.91232 0.00002 0.00000 -0.00119 -0.00119 0.91113 D2 -3.10826 -0.00003 0.00000 -0.00214 -0.00214 -3.11040 D3 -1.09595 -0.00006 0.00000 -0.00173 -0.00173 -1.09768 D4 -2.26025 0.00004 0.00000 0.00113 0.00112 -2.25912 D5 0.00236 -0.00001 0.00000 0.00017 0.00017 0.00253 D6 2.01467 -0.00004 0.00000 0.00058 0.00059 2.01525 D7 -0.00341 0.00002 0.00000 0.00416 0.00415 0.00075 D8 3.09969 0.00001 0.00000 0.00158 0.00158 3.10127 D9 -3.11166 0.00000 0.00000 0.00166 0.00166 -3.11000 D10 -0.00855 -0.00001 0.00000 -0.00092 -0.00092 -0.00947 D11 -0.93113 -0.00006 0.00000 -0.00555 -0.00554 -0.93668 D12 2.21013 -0.00007 0.00000 -0.00774 -0.00774 2.20239 D13 3.08483 -0.00002 0.00000 -0.00476 -0.00477 3.08006 D14 -0.05710 -0.00003 0.00000 -0.00696 -0.00696 -0.06406 D15 1.10933 -0.00010 0.00000 -0.00543 -0.00543 1.10390 D16 -2.03259 -0.00010 0.00000 -0.00762 -0.00763 -2.04022 D17 0.93883 -0.00003 0.00000 -0.00603 -0.00603 0.93280 D18 -1.09837 0.00000 0.00000 -0.00531 -0.00530 -1.10367 D19 3.07839 -0.00005 0.00000 -0.00564 -0.00564 3.07275 D20 0.08690 0.00007 0.00000 0.00793 0.00793 0.09483 D21 -3.04476 0.00005 0.00000 0.00540 0.00540 -3.03936 D22 -3.05435 0.00008 0.00000 0.01021 0.01021 -3.04414 D23 0.09718 0.00006 0.00000 0.00768 0.00768 0.10486 D24 0.00506 -0.00001 0.00000 0.00088 0.00088 0.00594 D25 -3.13748 0.00002 0.00000 0.00169 0.00169 -3.13579 D26 -3.13692 -0.00001 0.00000 -0.00162 -0.00162 -3.13854 D27 0.00373 0.00001 0.00000 -0.00081 -0.00081 0.00292 D28 0.80434 -0.00003 0.00000 -0.00506 -0.00506 0.79928 D29 3.05980 -0.00004 0.00000 -0.00457 -0.00457 3.05523 D30 -1.13995 0.00003 0.00000 -0.00390 -0.00390 -1.14385 D31 -2.34692 -0.00002 0.00000 -0.00260 -0.00260 -2.34952 D32 -0.09145 -0.00002 0.00000 -0.00212 -0.00212 -0.09357 D33 1.99197 0.00005 0.00000 -0.00144 -0.00144 1.99053 D34 -0.00161 0.00001 0.00000 0.00143 0.00143 -0.00018 D35 -3.13501 0.00001 0.00000 0.00126 0.00126 -3.13374 D36 -3.13233 -0.00001 0.00000 -0.00134 -0.00134 -3.13366 D37 0.01746 -0.00001 0.00000 -0.00150 -0.00150 0.01596 D38 -0.88482 -0.00003 0.00000 -0.00166 -0.00166 -0.88648 D39 2.29257 -0.00002 0.00000 0.00074 0.00074 2.29331 D40 3.14025 -0.00003 0.00000 -0.00210 -0.00210 3.13815 D41 0.03446 -0.00002 0.00000 0.00030 0.00030 0.03476 D42 1.04248 0.00003 0.00000 -0.00095 -0.00095 1.04153 D43 -2.06330 0.00004 0.00000 0.00145 0.00144 -2.06186 D44 1.03060 -0.00009 0.00000 -0.00507 -0.00507 1.02553 D45 3.03738 -0.00013 0.00000 -0.00661 -0.00662 3.03077 D46 -0.99694 -0.00007 0.00000 -0.00525 -0.00525 -1.00219 D47 1.00984 -0.00010 0.00000 -0.00679 -0.00679 1.00305 D48 -3.12961 -0.00002 0.00000 -0.00435 -0.00435 -3.13396 D49 -1.12283 -0.00005 0.00000 -0.00589 -0.00589 -1.12872 D50 0.05154 0.00006 0.00000 0.00785 0.00785 0.05940 D51 -1.88549 0.00015 0.00000 0.00915 0.00915 -1.87634 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023250 0.001800 NO RMS Displacement 0.005981 0.001200 NO Predicted change in Energy=-5.491799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073936 -1.510129 1.192530 2 6 0 0.496331 -1.427327 -0.200668 3 6 0 1.589808 -0.357418 -0.216479 4 6 0 1.101750 0.944110 0.306690 5 6 0 -0.303443 0.862313 0.844793 6 6 0 -0.476852 -0.339821 1.714211 7 1 0 3.140891 -1.567984 -1.030397 8 1 0 -0.152148 -2.474741 1.671784 9 1 0 0.799012 -2.398552 -0.639908 10 6 0 2.824467 -0.604983 -0.653527 11 6 0 1.804954 2.079927 0.305267 12 1 0 -0.652340 1.798238 1.316674 13 1 0 -0.942106 -0.215115 2.685100 14 1 0 2.810540 2.157362 -0.083077 15 1 0 1.433275 3.014847 0.697442 16 1 0 3.613456 0.134684 -0.668583 17 8 0 -0.534437 -0.960689 -1.102246 18 16 0 -1.324768 0.483304 -0.688124 19 8 0 -2.685517 0.235700 -0.232378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507668 0.000000 3 C 2.466189 1.529917 0.000000 4 C 2.861859 2.499532 1.485221 0.000000 5 C 2.408749 2.641037 2.489666 1.506922 0.000000 6 C 1.343173 2.407596 2.828243 2.474183 1.493681 7 H 3.908947 2.775236 2.129271 3.500930 4.613688 8 H 1.079944 2.241356 3.329114 3.888995 3.441327 9 H 2.215664 1.108073 2.229546 3.487275 3.748731 10 C 3.553583 2.510288 1.332923 2.507879 3.765865 11 C 4.148007 3.777472 2.501831 1.335881 2.493794 12 H 3.360841 3.745136 3.467656 2.196915 1.104698 13 H 2.158367 3.444738 3.853570 3.343350 2.226089 14 H 4.837133 4.268417 2.798589 2.131633 3.497854 15 H 4.795018 4.627891 3.497417 2.133201 2.769712 16 H 4.445897 3.517852 2.131129 2.813359 4.261671 17 O 2.404151 1.446746 2.379272 2.879317 2.677247 18 S 3.012509 2.684125 3.069856 2.662703 1.880582 19 O 3.449440 3.590379 4.316300 3.890479 2.688348 6 7 8 9 10 6 C 0.000000 7 H 4.704182 0.000000 8 H 2.159889 4.355238 0.000000 9 H 3.377585 2.515297 2.500886 0.000000 10 C 4.071266 1.081447 4.214653 2.705465 0.000000 11 C 3.612055 4.108039 5.142238 4.686369 3.027777 12 H 2.181771 5.588273 4.316786 4.852596 4.663191 13 H 1.083808 5.683840 2.599376 4.342185 5.048317 14 H 4.502567 3.858076 5.771779 5.011253 2.820666 15 H 3.992017 5.186879 5.796420 5.612101 4.106543 16 H 4.757466 1.803692 5.144529 3.786713 1.081590 17 O 2.884653 3.725857 3.183353 2.014769 3.407361 18 S 2.677257 4.926160 3.961595 3.580204 4.289722 19 O 2.999771 6.151190 4.170165 4.387175 5.589636 11 12 13 14 15 11 C 0.000000 12 H 2.672187 0.000000 13 H 4.298507 2.451560 0.000000 14 H 1.080746 3.752308 5.231998 0.000000 15 H 1.079824 2.492664 4.475028 1.800375 0.000000 16 H 2.828964 4.990558 5.667688 2.253601 3.861936 17 O 4.086464 3.671070 3.881503 4.685063 4.787029 18 S 3.651190 2.490065 3.465957 4.502147 3.991905 19 O 4.884113 2.995813 3.428468 5.824235 5.054965 16 17 18 19 16 H 0.000000 17 O 4.311950 0.000000 18 S 4.950553 1.697420 0.000000 19 O 6.314866 2.610586 1.456245 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 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 -0.173984 -1.345134 1.354430 2 6 0 0.399168 -1.459321 -0.035362 3 6 0 1.523390 -0.432401 -0.184378 4 6 0 1.073231 0.939298 0.164445 5 6 0 -0.334026 0.968213 0.702597 6 6 0 -0.542865 -0.106151 1.719067 7 1 0 3.038926 -1.782134 -0.828712 8 1 0 -0.280539 -2.237164 1.953768 9 1 0 0.673621 -2.487438 -0.344356 10 6 0 2.750528 -0.769822 -0.580565 11 6 0 1.809260 2.044666 0.019528 12 1 0 -0.655721 1.966886 1.048315 13 1 0 -1.004781 0.156188 2.663764 14 1 0 2.816876 2.042285 -0.371262 15 1 0 1.464805 3.032712 0.286239 16 1 0 3.560760 -0.061361 -0.687534 17 8 0 -0.617091 -1.083398 -0.993994 18 16 0 -1.365185 0.424163 -0.772973 19 8 0 -2.732809 0.276815 -0.294911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619646 0.9798684 0.8647378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2047001070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000770 -0.000006 -0.000020 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.340829586069E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157674 0.000045844 0.000130119 2 6 -0.000150654 -0.000107260 -0.000101731 3 6 -0.000008139 0.000040744 -0.000110937 4 6 -0.000015029 0.000026632 0.000235403 5 6 0.000126730 0.000120343 -0.000092409 6 6 -0.000143487 -0.000108102 -0.000027975 7 1 -0.000001736 0.000005455 -0.000015172 8 1 -0.000024770 0.000000466 -0.000006597 9 1 -0.000030827 -0.000001671 -0.000018295 10 6 0.000078321 -0.000041932 0.000111258 11 6 -0.000041221 0.000013324 -0.000063126 12 1 0.000044453 0.000005596 0.000004730 13 1 0.000021640 -0.000002439 0.000011713 14 1 -0.000009188 0.000000275 -0.000021798 15 1 -0.000000189 0.000000048 -0.000013209 16 1 -0.000002316 -0.000002043 -0.000001834 17 8 0.000081426 0.000113435 -0.000025527 18 16 -0.000057810 -0.000092753 -0.000025017 19 8 -0.000024878 -0.000015962 0.000030405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235403 RMS 0.000072210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088521 RMS 0.000029135 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.57D-06 DEPred=-5.49D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 5.0454D-01 9.8917D-02 Trust test= 1.38D+00 RLast= 3.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14081 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18169 0.20773 0.21706 Eigenvalues --- 0.24998 0.25032 0.28139 0.29059 0.30021 Eigenvalues --- 0.31329 0.32309 0.32804 0.33168 0.34249 Eigenvalues --- 0.35538 0.35801 0.35819 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51684 0.58137 0.59137 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.63661691D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61052 -0.61052 Iteration 1 RMS(Cart)= 0.00706537 RMS(Int)= 0.00001535 Iteration 2 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R2 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R3 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R4 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R5 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R6 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73404 R7 2.80666 0.00006 -0.00013 0.00032 0.00019 2.80685 R8 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R9 2.84767 -0.00009 0.00022 -0.00033 -0.00011 2.84756 R10 2.52445 -0.00001 -0.00001 -0.00004 -0.00005 2.52440 R11 2.82265 0.00008 -0.00002 0.00049 0.00046 2.82311 R12 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R13 3.55378 0.00005 -0.00028 0.00018 -0.00010 3.55368 R14 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R15 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R16 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R17 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R18 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R19 3.20766 -0.00004 -0.00008 -0.00022 -0.00031 3.20735 R20 2.75190 0.00004 -0.00009 0.00010 0.00000 2.75191 A1 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00920 A2 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A3 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A4 1.89473 -0.00006 -0.00066 -0.00128 -0.00194 1.89279 A5 2.00588 0.00001 0.00011 0.00022 0.00033 2.00621 A6 1.90084 0.00002 0.00010 0.00107 0.00116 1.90201 A7 1.99723 0.00002 -0.00007 0.00038 0.00031 1.99754 A8 1.85170 0.00001 0.00053 -0.00002 0.00051 1.85221 A9 1.80318 -0.00001 0.00009 -0.00022 -0.00013 1.80306 A10 1.95447 0.00000 -0.00022 -0.00026 -0.00050 1.95397 A11 2.13595 0.00000 0.00004 0.00018 0.00023 2.13617 A12 2.19277 0.00000 0.00018 0.00007 0.00026 2.19303 A13 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A14 2.17941 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 1.93884 0.00000 0.00018 0.00039 0.00057 1.93941 A17 1.98346 -0.00003 0.00003 -0.00047 -0.00043 1.98303 A18 1.79907 0.00004 0.00076 0.00040 0.00115 1.80022 A19 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A20 1.82266 -0.00005 -0.00101 -0.00085 -0.00187 1.82079 A21 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92579 A22 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A23 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18577 A24 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A25 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A26 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A27 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A28 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A29 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A30 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A31 2.04214 0.00001 0.00009 0.00045 0.00052 2.04265 A32 1.68852 0.00002 -0.00020 -0.00029 -0.00051 1.68801 A33 1.86151 0.00000 -0.00046 0.00010 -0.00036 1.86116 A34 1.94635 0.00001 -0.00069 0.00019 -0.00050 1.94585 D1 0.91113 0.00003 -0.00073 0.00199 0.00126 0.91239 D2 -3.11040 0.00002 -0.00131 0.00156 0.00026 -3.11014 D3 -1.09768 0.00004 -0.00106 0.00214 0.00109 -1.09660 D4 -2.25912 0.00000 0.00069 0.00019 0.00087 -2.25825 D5 0.00253 -0.00002 0.00011 -0.00024 -0.00013 0.00240 D6 2.01525 0.00000 0.00036 0.00033 0.00070 2.01595 D7 0.00075 -0.00005 0.00254 -0.00164 0.00089 0.00164 D8 3.10127 -0.00002 0.00096 0.00011 0.00107 3.10234 D9 -3.11000 0.00000 0.00101 0.00029 0.00131 -3.10869 D10 -0.00947 0.00002 -0.00056 0.00205 0.00149 -0.00798 D11 -0.93668 -0.00004 -0.00339 -0.00264 -0.00602 -0.94270 D12 2.20239 -0.00005 -0.00472 -0.00516 -0.00989 2.19250 D13 3.08006 -0.00002 -0.00291 -0.00213 -0.00504 3.07502 D14 -0.06406 -0.00003 -0.00425 -0.00466 -0.00890 -0.07296 D15 1.10390 -0.00003 -0.00332 -0.00204 -0.00536 1.09854 D16 -2.04022 -0.00004 -0.00466 -0.00456 -0.00922 -2.04944 D17 0.93280 -0.00005 -0.00368 -0.00292 -0.00660 0.92620 D18 -1.10367 0.00000 -0.00324 -0.00194 -0.00518 -1.10885 D19 3.07275 -0.00003 -0.00345 -0.00225 -0.00570 3.06705 D20 0.09483 0.00002 0.00484 0.00279 0.00764 0.10246 D21 -3.03936 0.00006 0.00330 0.00673 0.01003 -3.02933 D22 -3.04414 0.00003 0.00623 0.00542 0.01165 -3.03249 D23 0.10486 0.00007 0.00469 0.00935 0.01404 0.11890 D24 0.00594 0.00002 0.00054 0.00226 0.00280 0.00874 D25 -3.13579 0.00000 0.00103 0.00126 0.00229 -3.13349 D26 -3.13854 0.00001 -0.00099 -0.00062 -0.00161 -3.14015 D27 0.00292 -0.00001 -0.00049 -0.00162 -0.00212 0.00080 D28 0.79928 0.00000 -0.00309 -0.00205 -0.00514 0.79414 D29 3.05523 0.00000 -0.00279 -0.00175 -0.00454 3.05069 D30 -1.14385 0.00003 -0.00238 -0.00144 -0.00381 -1.14766 D31 -2.34952 -0.00004 -0.00159 -0.00588 -0.00746 -2.35698 D32 -0.09357 -0.00004 -0.00129 -0.00558 -0.00687 -0.10044 D33 1.99053 -0.00001 -0.00088 -0.00526 -0.00614 1.98440 D34 -0.00018 0.00000 0.00087 -0.00108 -0.00021 -0.00039 D35 -3.13374 -0.00003 0.00077 -0.00268 -0.00191 -3.13565 D36 -3.13366 0.00004 -0.00082 0.00322 0.00241 -3.13126 D37 0.01596 0.00001 -0.00092 0.00162 0.00071 0.01667 D38 -0.88648 -0.00001 -0.00101 0.00140 0.00039 -0.88610 D39 2.29331 -0.00003 0.00045 -0.00023 0.00022 2.29354 D40 3.13815 0.00001 -0.00128 0.00148 0.00020 3.13835 D41 0.03476 -0.00001 0.00018 -0.00015 0.00003 0.03479 D42 1.04153 0.00002 -0.00058 0.00159 0.00100 1.04253 D43 -2.06186 -0.00001 0.00088 -0.00004 0.00083 -2.06103 D44 1.02553 -0.00003 -0.00310 -0.00176 -0.00486 1.02067 D45 3.03077 -0.00001 -0.00404 -0.00165 -0.00569 3.02508 D46 -1.00219 -0.00003 -0.00321 -0.00203 -0.00523 -1.00742 D47 1.00305 -0.00001 -0.00415 -0.00191 -0.00606 0.99699 D48 -3.13396 -0.00003 -0.00266 -0.00195 -0.00461 -3.13857 D49 -1.12872 -0.00001 -0.00360 -0.00184 -0.00544 -1.13416 D50 0.05940 0.00006 0.00480 0.00297 0.00777 0.06716 D51 -1.87634 0.00005 0.00559 0.00295 0.00854 -1.86780 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029180 0.001800 NO RMS Displacement 0.007064 0.001200 NO Predicted change in Energy=-3.362352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074367 -1.511124 1.187953 2 6 0 0.494528 -1.424918 -0.205779 3 6 0 1.590200 -0.357172 -0.216303 4 6 0 1.101749 0.944875 0.305490 5 6 0 -0.302109 0.862649 0.846840 6 6 0 -0.475139 -0.341800 1.713545 7 1 0 3.144283 -1.571558 -1.018786 8 1 0 -0.153698 -2.477062 1.664328 9 1 0 0.795294 -2.395086 -0.648651 10 6 0 2.827522 -0.607867 -0.643987 11 6 0 1.802828 2.081952 0.297903 12 1 0 -0.648883 1.797876 1.321613 13 1 0 -0.938296 -0.219252 2.685712 14 1 0 2.806647 2.160008 -0.094849 15 1 0 1.430572 3.017688 0.687535 16 1 0 3.618409 0.129831 -0.653141 17 8 0 -0.535145 -0.952892 -1.105870 18 16 0 -1.329024 0.486408 -0.682956 19 8 0 -2.686433 0.231169 -0.221494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.464614 1.529931 0.000000 4 C 2.862503 2.499206 1.485321 0.000000 5 C 2.408946 2.641136 2.489793 1.506864 0.000000 6 C 1.343199 2.407739 2.826690 2.474819 1.493926 7 H 3.902955 2.775551 2.129292 3.501155 4.613408 8 H 1.079936 2.241541 3.327444 3.890018 3.441508 9 H 2.216036 1.108071 2.229775 3.487067 3.748816 10 C 3.548639 2.510470 1.332940 2.508148 3.765577 11 C 4.150451 3.776703 2.501788 1.335857 2.493751 12 H 3.361163 3.745226 3.467407 2.196549 1.104677 13 H 2.158377 3.444900 3.851494 3.344015 2.226363 14 H 4.839735 4.267306 2.798337 2.131548 3.497755 15 H 4.798479 4.627196 3.497440 2.133222 2.769794 16 H 4.440604 3.517956 2.131111 2.813690 4.261154 17 O 2.405320 1.446789 2.379769 2.876261 2.676485 18 S 3.010747 2.684438 3.074290 2.663808 1.880529 19 O 3.441659 3.586278 4.316916 3.890683 2.687955 6 7 8 9 10 6 C 0.000000 7 H 4.698740 0.000000 8 H 2.159882 4.346920 0.000000 9 H 3.377863 2.516535 2.501435 0.000000 10 C 4.066488 1.081439 4.208311 2.706312 0.000000 11 C 3.614935 4.108686 5.145845 4.685612 3.028577 12 H 2.182203 5.587366 4.317147 4.852682 4.662250 13 H 1.083808 5.676221 2.599331 4.342530 5.041756 14 H 4.505492 3.859046 5.775878 5.010102 2.821900 15 H 3.996322 5.187438 5.801406 5.611337 4.107197 16 H 4.751924 1.803668 5.137641 3.787507 1.081566 17 O 2.885505 3.732093 3.184744 2.014706 3.411731 18 S 2.675494 4.935431 3.958950 3.580072 4.298352 19 O 2.993742 6.154896 4.159998 4.382021 5.593405 11 12 13 14 15 11 C 0.000000 12 H 2.671997 0.000000 13 H 4.302433 2.452209 0.000000 14 H 1.080741 3.752092 5.236125 0.000000 15 H 1.079810 2.492815 4.481297 1.800368 0.000000 16 H 2.830476 4.989169 5.659803 2.256605 3.863129 17 O 4.080071 3.670469 3.882893 4.677594 4.779734 18 S 3.649157 2.490149 3.463893 4.500065 3.987606 19 O 4.883507 2.997893 3.422091 5.823263 5.053786 16 17 18 19 16 H 0.000000 17 O 4.316164 0.000000 18 S 4.960356 1.697258 0.000000 19 O 6.320414 2.610013 1.456247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 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 -0.173895 -1.351613 1.345071 2 6 0 0.399543 -1.457984 -0.045403 3 6 0 1.525093 -0.431147 -0.184800 4 6 0 1.072923 0.939494 0.166005 5 6 0 -0.333605 0.965531 0.706043 6 6 0 -0.542195 -0.114551 1.716847 7 1 0 3.045422 -1.780076 -0.819525 8 1 0 -0.281403 -2.247083 1.939072 9 1 0 0.673392 -2.484323 -0.360768 10 6 0 2.755514 -0.768306 -0.570955 11 6 0 1.806003 2.046477 0.018709 12 1 0 -0.654488 1.962537 1.057221 13 1 0 -1.003309 0.142645 2.663349 14 1 0 2.812287 2.046243 -0.375490 15 1 0 1.459805 3.033950 0.285230 16 1 0 3.567034 -0.060057 -0.668954 17 8 0 -0.614815 -1.074782 -1.003230 18 16 0 -1.368230 0.428011 -0.769427 19 8 0 -2.733104 0.271105 -0.286569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647815 0.9797857 0.8640408 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2229739493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001861 -0.000014 -0.000442 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.340868691439E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026797 0.000051693 0.000019409 2 6 -0.000107270 -0.000068463 -0.000073157 3 6 0.000049153 0.000020115 0.000009128 4 6 -0.000073791 -0.000021687 0.000051159 5 6 0.000081115 0.000007880 0.000041379 6 6 -0.000022675 -0.000046875 -0.000018409 7 1 -0.000007182 0.000009912 -0.000015470 8 1 0.000011330 0.000003003 0.000000495 9 1 -0.000032968 0.000015557 -0.000003874 10 6 -0.000011953 0.000009118 0.000039755 11 6 -0.000053366 0.000049150 -0.000133632 12 1 0.000027585 -0.000014867 0.000030075 13 1 0.000007698 0.000004037 -0.000006761 14 1 0.000013926 -0.000007853 0.000019648 15 1 0.000019312 -0.000009843 0.000032908 16 1 0.000002615 0.000002049 0.000008844 17 8 0.000093894 0.000064128 0.000085993 18 16 0.000073801 -0.000109916 -0.000099074 19 8 -0.000098018 0.000042861 0.000011583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133632 RMS 0.000049291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101092 RMS 0.000025481 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.91D-06 DEPred=-3.36D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 5.0454D-01 1.1650D-01 Trust test= 1.16D+00 RLast= 3.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14168 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21830 Eigenvalues --- 0.25001 0.25068 0.28114 0.29082 0.30084 Eigenvalues --- 0.31337 0.32309 0.32811 0.33168 0.34398 Eigenvalues --- 0.35540 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51666 0.58148 0.59139 Eigenvalues --- 0.93676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97913223D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19708 -0.20206 0.00498 Iteration 1 RMS(Cart)= 0.00277407 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R4 2.89115 0.00003 0.00001 0.00013 0.00014 2.89129 R5 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R6 2.73404 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R9 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R10 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R11 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R12 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R13 3.55368 0.00007 -0.00002 0.00015 0.00014 3.55382 R14 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R15 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R16 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R17 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R18 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R19 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R20 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 A1 2.00920 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A2 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A3 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A4 1.89279 -0.00002 -0.00038 -0.00045 -0.00082 1.89197 A5 2.00621 0.00000 0.00006 0.00009 0.00015 2.00636 A6 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A7 1.99754 0.00002 0.00006 0.00027 0.00034 1.99788 A8 1.85221 -0.00003 0.00010 0.00008 0.00017 1.85238 A9 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A10 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A11 2.13617 0.00004 0.00004 0.00016 0.00020 2.13637 A12 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A13 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A14 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A15 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A16 1.93941 0.00002 0.00011 0.00036 0.00047 1.93988 A17 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A18 1.80022 -0.00004 0.00022 -0.00065 -0.00043 1.79979 A19 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A20 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A21 1.92579 0.00002 0.00004 0.00033 0.00037 1.92616 A22 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02681 A23 2.18577 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A26 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A27 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A28 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A29 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A30 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A31 2.04265 0.00004 0.00010 0.00033 0.00043 2.04308 A32 1.68801 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A34 1.94585 0.00004 -0.00009 0.00061 0.00052 1.94637 D1 0.91239 0.00000 0.00025 0.00007 0.00033 0.91271 D2 -3.11014 0.00001 0.00006 0.00013 0.00019 -3.10995 D3 -1.09660 0.00003 0.00022 0.00014 0.00037 -1.09623 D4 -2.25825 -0.00001 0.00017 0.00059 0.00075 -2.25750 D5 0.00240 0.00001 -0.00003 0.00064 0.00061 0.00302 D6 2.01595 0.00002 0.00013 0.00066 0.00079 2.01674 D7 0.00164 -0.00001 0.00016 0.00030 0.00046 0.00210 D8 3.10234 -0.00001 0.00020 0.00036 0.00056 3.10290 D9 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D10 -0.00798 0.00000 0.00030 -0.00020 0.00010 -0.00788 D11 -0.94270 -0.00001 -0.00116 -0.00163 -0.00278 -0.94548 D12 2.19250 0.00000 -0.00191 -0.00150 -0.00341 2.18909 D13 3.07502 -0.00001 -0.00097 -0.00158 -0.00255 3.07247 D14 -0.07296 -0.00001 -0.00172 -0.00146 -0.00318 -0.07614 D15 1.09854 0.00000 -0.00103 -0.00164 -0.00267 1.09587 D16 -2.04944 0.00001 -0.00178 -0.00152 -0.00330 -2.05274 D17 0.92620 -0.00003 -0.00127 -0.00050 -0.00177 0.92443 D18 -1.10885 0.00000 -0.00099 -0.00009 -0.00109 -1.10994 D19 3.06705 -0.00001 -0.00110 -0.00039 -0.00148 3.06557 D20 0.10246 0.00002 0.00147 0.00234 0.00381 0.10627 D21 -3.02933 0.00003 0.00195 0.00294 0.00489 -3.02444 D22 -3.03249 0.00002 0.00225 0.00221 0.00446 -3.02803 D23 0.11890 0.00002 0.00273 0.00281 0.00554 0.12444 D24 0.00874 0.00001 0.00055 0.00045 0.00100 0.00974 D25 -3.13349 0.00000 0.00044 0.00027 0.00072 -3.13278 D26 -3.14015 0.00002 -0.00031 0.00059 0.00028 -3.13986 D27 0.00080 0.00001 -0.00041 0.00041 0.00000 0.00080 D28 0.79414 -0.00002 -0.00099 -0.00183 -0.00282 0.79133 D29 3.05069 -0.00002 -0.00087 -0.00171 -0.00259 3.04810 D30 -1.14766 -0.00002 -0.00073 -0.00175 -0.00248 -1.15014 D31 -2.35698 -0.00002 -0.00146 -0.00241 -0.00387 -2.36086 D32 -0.10044 -0.00002 -0.00134 -0.00230 -0.00364 -0.10408 D33 1.98440 -0.00003 -0.00120 -0.00233 -0.00353 1.98087 D34 -0.00039 -0.00002 -0.00005 -0.00123 -0.00128 -0.00167 D35 -3.13565 0.00003 -0.00038 0.00100 0.00062 -3.13503 D36 -3.13126 -0.00002 0.00048 -0.00057 -0.00009 -3.13135 D37 0.01667 0.00004 0.00015 0.00166 0.00180 0.01847 D38 -0.88610 0.00001 0.00008 0.00028 0.00037 -0.88573 D39 2.29354 0.00000 0.00004 0.00023 0.00027 2.29381 D40 3.13835 0.00001 0.00005 0.00013 0.00018 3.13852 D41 0.03479 0.00001 0.00001 0.00008 0.00008 0.03488 D42 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D43 -2.06103 -0.00003 0.00016 -0.00032 -0.00017 -2.06119 D44 1.02067 0.00002 -0.00093 0.00010 -0.00083 1.01984 D45 3.02508 0.00006 -0.00109 0.00074 -0.00035 3.02472 D46 -1.00742 0.00001 -0.00100 -0.00007 -0.00107 -1.00849 D47 0.99699 0.00004 -0.00116 0.00057 -0.00059 0.99640 D48 -3.13857 -0.00001 -0.00089 -0.00016 -0.00104 -3.13961 D49 -1.13416 0.00003 -0.00104 0.00047 -0.00057 -1.13473 D50 0.06716 0.00001 0.00149 0.00046 0.00195 0.06912 D51 -1.86780 -0.00001 0.00164 0.00018 0.00181 -1.86598 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011778 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-6.044549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074520 -1.511902 1.186343 2 6 0 0.493856 -1.424286 -0.207468 3 6 0 1.590361 -0.357272 -0.215739 4 6 0 1.101530 0.945041 0.305004 5 6 0 -0.301493 0.862439 0.848095 6 6 0 -0.474333 -0.343015 1.713534 7 1 0 3.145601 -1.572553 -1.014477 8 1 0 -0.153895 -2.478340 1.661676 9 1 0 0.793706 -2.393983 -0.651887 10 6 0 2.828609 -0.608793 -0.640091 11 6 0 1.801408 2.082846 0.294016 12 1 0 -0.647337 1.797225 1.324371 13 1 0 -0.936574 -0.221344 2.686230 14 1 0 2.804723 2.160970 -0.100028 15 1 0 1.429298 3.018738 0.683388 16 1 0 3.620045 0.128336 -0.646908 17 8 0 -0.535316 -0.950069 -1.106802 18 16 0 -1.329870 0.487930 -0.681232 19 8 0 -2.686861 0.231756 -0.218919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 C 2.463906 1.530003 0.000000 4 C 2.862939 2.499120 1.485310 0.000000 5 C 2.409029 2.641194 2.489689 1.506733 0.000000 6 C 1.343160 2.407652 2.825820 2.475154 1.493980 7 H 3.900829 2.775787 2.129240 3.501076 4.613114 8 H 1.079928 2.241497 3.326566 3.890525 3.441584 9 H 2.216072 1.108030 2.230040 3.487044 3.748826 10 C 3.546777 2.510630 1.332890 2.508068 3.765204 11 C 4.151815 3.776393 2.501712 1.335871 2.493710 12 H 3.361174 3.745261 3.467144 2.196329 1.104659 13 H 2.158318 3.444805 3.850363 3.344331 2.226353 14 H 4.840948 4.266814 2.798143 2.131526 3.497671 15 H 4.800118 4.627001 3.497401 2.133267 2.769909 16 H 4.438581 3.518067 2.131042 2.813550 4.260564 17 O 2.405515 1.446679 2.379896 2.874700 2.676095 18 S 3.010493 2.684586 3.075516 2.663328 1.880600 19 O 3.440847 3.586024 4.317591 3.890396 2.688171 6 7 8 9 10 6 C 0.000000 7 H 4.696566 0.000000 8 H 2.159857 4.343836 0.000000 9 H 3.377812 2.517464 2.501527 0.000000 10 C 4.064433 1.081426 4.205790 2.707004 0.000000 11 C 3.616466 4.108643 5.147632 4.685317 3.028632 12 H 2.182202 5.586769 4.317142 4.852672 4.661570 13 H 1.083793 5.673195 2.599294 4.342494 5.038961 14 H 4.506790 3.858964 5.777561 5.009624 2.822025 15 H 3.998299 5.187330 5.803569 5.611104 4.107146 16 H 4.749505 1.803671 5.134875 3.788180 1.081562 17 O 2.885573 3.734322 3.185211 2.014481 3.413251 18 S 2.675316 4.938267 3.958648 3.579925 4.300865 19 O 2.993329 6.156789 4.158988 4.381360 5.595026 11 12 13 14 15 11 C 0.000000 12 H 2.671996 0.000000 13 H 4.304476 2.452129 0.000000 14 H 1.080747 3.752059 5.237934 0.000000 15 H 1.079801 2.493064 4.484067 1.800361 0.000000 16 H 2.830704 4.988154 5.656400 2.257305 3.863093 17 O 4.076904 3.670255 3.883187 4.674186 4.776602 18 S 3.646884 2.490491 3.463748 4.497968 3.984995 19 O 4.882028 2.998682 3.421797 5.821812 5.052148 16 17 18 19 16 H 0.000000 17 O 4.317579 0.000000 18 S 4.963078 1.697135 0.000000 19 O 6.322257 2.610401 1.456291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 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 -0.173049 -1.356141 1.340325 2 6 0 0.400270 -1.457599 -0.050520 3 6 0 1.525810 -0.430004 -0.185120 4 6 0 1.072071 0.939638 0.167511 5 6 0 -0.333762 0.963160 0.709104 6 6 0 -0.541497 -0.120458 1.716375 7 1 0 3.048497 -1.776747 -0.818656 8 1 0 -0.279992 -2.253619 1.931375 9 1 0 0.674126 -2.482722 -0.369670 10 6 0 2.757479 -0.765738 -0.568354 11 6 0 1.803095 2.047876 0.019306 12 1 0 -0.654621 1.958855 1.063945 13 1 0 -1.002117 0.133461 2.663983 14 1 0 2.808957 2.049252 -0.375986 15 1 0 1.456183 3.034598 0.287637 16 1 0 3.568963 -0.056898 -0.662254 17 8 0 -0.613656 -1.070888 -1.007227 18 16 0 -1.369069 0.429828 -0.767498 19 8 0 -2.733519 0.269910 -0.284292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654376 0.9798837 0.8638734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296917014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001236 -0.000029 -0.000342 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.340876616466E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016880 -0.000001002 0.000029734 2 6 -0.000036228 -0.000029988 -0.000053819 3 6 0.000005134 -0.000001943 -0.000025005 4 6 -0.000023676 0.000002409 0.000012611 5 6 0.000007800 -0.000019519 0.000078808 6 6 -0.000019851 0.000026734 -0.000003139 7 1 0.000000938 0.000001336 -0.000004145 8 1 0.000003949 -0.000003130 0.000004619 9 1 -0.000003931 0.000008722 -0.000004536 10 6 0.000017468 -0.000001553 -0.000005990 11 6 0.000003790 0.000009195 0.000002222 12 1 0.000004671 -0.000013041 0.000024889 13 1 -0.000005756 0.000005133 -0.000001469 14 1 -0.000003586 0.000003736 -0.000019179 15 1 -0.000001988 0.000000537 -0.000010790 16 1 0.000008522 0.000001538 0.000009188 17 8 0.000026529 0.000046422 0.000054017 18 16 0.000032363 -0.000075364 -0.000088212 19 8 -0.000033029 0.000039778 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088212 RMS 0.000026676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057488 RMS 0.000016375 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.93D-07 DEPred=-6.04D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03466 0.04938 0.05121 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14166 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21015 0.21552 Eigenvalues --- 0.24945 0.25040 0.28060 0.29034 0.30748 Eigenvalues --- 0.31249 0.32017 0.32808 0.33167 0.34241 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37146 0.51979 0.58138 0.59446 Eigenvalues --- 0.93450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.29548194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45507 -0.32774 -0.31945 0.19212 Iteration 1 RMS(Cart)= 0.00202854 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R4 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R5 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R6 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.51880 0.00003 0.00001 -0.00001 -0.00001 2.51879 R9 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R10 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R11 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R12 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R13 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R14 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R15 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R16 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R17 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R18 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R19 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R20 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 A1 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A2 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A3 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A4 1.89197 0.00001 -0.00041 -0.00003 -0.00045 1.89152 A5 2.00636 0.00001 0.00008 0.00007 0.00014 2.00651 A6 1.90238 0.00001 0.00029 -0.00011 0.00017 1.90255 A7 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A8 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A9 1.80293 0.00000 -0.00011 0.00005 -0.00006 1.80287 A10 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A11 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A12 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A13 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A14 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 1.93988 0.00002 0.00023 0.00025 0.00048 1.94036 A17 1.98291 0.00000 -0.00012 0.00019 0.00006 1.98297 A18 1.79979 -0.00005 -0.00029 -0.00054 -0.00083 1.79896 A19 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A20 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82065 A21 1.92616 0.00001 0.00021 0.00012 0.00033 1.92650 A22 2.02681 -0.00001 0.00006 0.00003 0.00009 2.02690 A23 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A26 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A27 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A29 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A31 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00023 1.68748 A33 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A34 1.94637 0.00003 0.00039 0.00032 0.00071 1.94708 D1 0.91271 0.00000 0.00054 -0.00007 0.00047 0.91318 D2 -3.10995 0.00001 0.00053 -0.00013 0.00040 -3.10956 D3 -1.09623 0.00002 0.00064 -0.00010 0.00053 -1.09570 D4 -2.25750 0.00000 0.00024 0.00023 0.00047 -2.25703 D5 0.00302 0.00000 0.00023 0.00017 0.00040 0.00341 D6 2.01674 0.00002 0.00034 0.00020 0.00053 2.01727 D7 0.00210 -0.00001 -0.00048 0.00025 -0.00023 0.00187 D8 3.10290 -0.00001 0.00009 -0.00014 -0.00005 3.10286 D9 -3.10869 0.00000 -0.00015 -0.00007 -0.00023 -3.10891 D10 -0.00788 0.00000 0.00041 -0.00046 -0.00005 -0.00793 D11 -0.94548 0.00001 -0.00097 -0.00060 -0.00157 -0.94706 D12 2.18909 0.00001 -0.00132 -0.00077 -0.00209 2.18700 D13 3.07247 0.00000 -0.00089 -0.00062 -0.00150 3.07097 D14 -0.07614 0.00000 -0.00124 -0.00078 -0.00202 -0.07816 D15 1.09587 0.00001 -0.00085 -0.00070 -0.00155 1.09431 D16 -2.05274 0.00001 -0.00121 -0.00086 -0.00207 -2.05482 D17 0.92443 -0.00001 -0.00049 0.00014 -0.00035 0.92408 D18 -1.10994 -0.00001 -0.00013 0.00018 0.00005 -1.10989 D19 3.06557 0.00000 -0.00032 0.00019 -0.00013 3.06544 D20 0.10627 0.00001 0.00118 0.00104 0.00222 0.10849 D21 -3.02444 0.00002 0.00246 0.00127 0.00373 -3.02071 D22 -3.02803 0.00001 0.00155 0.00121 0.00276 -3.02527 D23 0.12444 0.00002 0.00283 0.00144 0.00427 0.12871 D24 0.00974 0.00000 0.00064 -0.00003 0.00062 0.01036 D25 -3.13278 0.00001 0.00029 0.00060 0.00089 -3.13189 D26 -3.13986 0.00000 0.00024 -0.00021 0.00002 -3.13984 D27 0.00080 0.00001 -0.00011 0.00041 0.00030 0.00110 D28 0.79133 0.00000 -0.00096 -0.00086 -0.00182 0.78950 D29 3.04810 0.00000 -0.00088 -0.00078 -0.00166 3.04644 D30 -1.15014 -0.00001 -0.00086 -0.00089 -0.00175 -1.15189 D31 -2.36086 -0.00001 -0.00221 -0.00108 -0.00329 -2.36415 D32 -0.10408 -0.00001 -0.00212 -0.00101 -0.00313 -0.10721 D33 1.98087 -0.00002 -0.00211 -0.00111 -0.00322 1.97764 D34 -0.00167 0.00001 -0.00088 0.00057 -0.00031 -0.00198 D35 -3.13503 -0.00001 -0.00020 -0.00062 -0.00082 -3.13585 D36 -3.13135 0.00002 0.00052 0.00082 0.00134 -3.13001 D37 0.01847 0.00000 0.00120 -0.00037 0.00083 0.01930 D38 -0.88573 0.00002 0.00053 0.00018 0.00071 -0.88502 D39 2.29381 0.00001 0.00001 0.00053 0.00054 2.29435 D40 3.13852 0.00001 0.00051 -0.00011 0.00040 3.13893 D41 0.03488 0.00001 -0.00002 0.00025 0.00023 0.03511 D42 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D43 -2.06119 -0.00002 -0.00025 0.00010 -0.00014 -2.06133 D44 1.01984 0.00002 -0.00002 0.00033 0.00031 1.02015 D45 3.02472 0.00004 0.00039 0.00062 0.00101 3.02573 D46 -1.00849 0.00001 -0.00014 0.00021 0.00006 -1.00843 D47 0.99640 0.00003 0.00026 0.00050 0.00076 0.99716 D48 -3.13961 0.00000 -0.00023 0.00030 0.00007 -3.13954 D49 -1.13473 0.00002 0.00018 0.00059 0.00077 -1.13396 D50 0.06912 -0.00001 0.00037 -0.00024 0.00013 0.06925 D51 -1.86598 -0.00001 0.00015 -0.00021 -0.00005 -1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008652 0.001800 NO RMS Displacement 0.002029 0.001200 NO Predicted change in Energy=-2.936917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074469 -1.512695 1.185579 2 6 0 0.493535 -1.424022 -0.208353 3 6 0 1.590552 -0.357435 -0.215259 4 6 0 1.101494 0.944958 0.305195 5 6 0 -0.301028 0.862027 0.849480 6 6 0 -0.473995 -0.344173 1.713796 7 1 0 3.146524 -1.573117 -1.011963 8 1 0 -0.153821 -2.479505 1.660170 9 1 0 0.792822 -2.393337 -0.653907 10 6 0 2.829365 -0.609368 -0.637707 11 6 0 1.800334 2.083394 0.291459 12 1 0 -0.646353 1.796354 1.327007 13 1 0 -0.935987 -0.223188 2.686693 14 1 0 2.802834 2.161885 -0.104606 15 1 0 1.427996 3.019554 0.679942 16 1 0 3.621214 0.127343 -0.642714 17 8 0 -0.535408 -0.948325 -1.107025 18 16 0 -1.329678 0.489339 -0.680302 19 8 0 -2.686993 0.234037 -0.218379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507825 0.000000 3 C 2.463588 1.530066 0.000000 4 C 2.863219 2.499082 1.485354 0.000000 5 C 2.409065 2.641280 2.489746 1.506716 0.000000 6 C 1.343160 2.407664 2.825559 2.475517 1.493947 7 H 3.899697 2.776035 2.129241 3.501107 4.613081 8 H 1.079933 2.241538 3.326147 3.890851 3.441617 9 H 2.216175 1.108000 2.230175 3.487029 3.748877 10 C 3.545789 2.510798 1.332887 2.508093 3.765115 11 C 4.152853 3.776175 2.501683 1.335889 2.493761 12 H 3.361080 3.745330 3.467151 2.196348 1.104648 13 H 2.158329 3.444825 3.850031 3.344761 2.226256 14 H 4.842106 4.266421 2.798007 2.131526 3.497695 15 H 4.801495 4.626841 3.497409 2.133305 2.770053 16 H 4.437393 3.518207 2.131037 2.813541 4.260328 17 O 2.405620 1.446590 2.379938 2.873732 2.675859 18 S 3.010847 2.684733 3.075879 2.662591 1.880757 19 O 3.442012 3.586784 4.318245 3.890009 2.688405 6 7 8 9 10 6 C 0.000000 7 H 4.695554 0.000000 8 H 2.159868 4.342132 0.000000 9 H 3.377857 2.518110 2.501701 0.000000 10 C 4.063506 1.081420 4.204408 2.707455 0.000000 11 C 3.617830 4.108675 5.148994 4.685074 3.028733 12 H 2.182010 5.586594 4.317008 4.852706 4.661353 13 H 1.083790 5.671795 2.599327 4.342572 5.037721 14 H 4.508273 3.858971 5.779165 5.009184 2.822188 15 H 4.000136 5.187342 5.805398 5.610882 4.107202 16 H 4.748285 1.803675 5.133209 3.788636 1.081571 17 O 2.885447 3.735776 3.185512 2.014342 3.414213 18 S 2.675564 4.939646 3.959102 3.579878 4.301930 19 O 2.994159 6.158368 4.160435 4.381996 5.596192 11 12 13 14 15 11 C 0.000000 12 H 2.672270 0.000000 13 H 4.306380 2.451771 0.000000 14 H 1.080757 3.752335 5.240105 0.000000 15 H 1.079792 2.493559 4.486740 1.800359 0.000000 16 H 2.830975 4.987738 5.654724 2.258023 3.863226 17 O 4.074649 3.670161 3.883115 4.671414 4.774126 18 S 3.644489 2.490886 3.464007 4.495162 3.982087 19 O 4.880179 2.998877 3.422648 5.819599 5.049675 16 17 18 19 16 H 0.000000 17 O 4.318583 0.000000 18 S 4.964251 1.697008 0.000000 19 O 6.323363 2.610936 1.456316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 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 -0.171784 -1.360343 1.336756 2 6 0 0.401327 -1.457390 -0.054525 3 6 0 1.526370 -0.428704 -0.185607 4 6 0 1.071070 0.939833 0.169481 5 6 0 -0.334312 0.960701 0.712308 6 6 0 -0.541166 -0.126026 1.716357 7 1 0 3.051097 -1.772854 -0.819748 8 1 0 -0.277857 -2.259578 1.925298 9 1 0 0.675636 -2.481344 -0.376914 10 6 0 2.758925 -0.762658 -0.567539 11 6 0 1.800005 2.049394 0.020726 12 1 0 -0.655641 1.955049 1.070453 13 1 0 -1.001827 0.124868 2.664747 14 1 0 2.805076 2.052684 -0.376588 15 1 0 1.451910 3.035398 0.290126 16 1 0 3.570121 -0.053047 -0.658133 17 8 0 -0.612682 -1.068187 -1.009999 18 16 0 -1.369284 0.431109 -0.766074 19 8 0 -2.733890 0.269717 -0.283726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654143 0.9799928 0.8638249 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281324209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001124 -0.000001 -0.000373 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.340880378365E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007226 -0.000015724 0.000003047 2 6 0.000018335 0.000017477 0.000000276 3 6 -0.000002285 -0.000010292 0.000000061 4 6 -0.000006829 0.000014703 -0.000031115 5 6 0.000003223 -0.000022399 0.000067954 6 6 0.000005528 0.000032566 -0.000014097 7 1 -0.000000209 0.000000726 -0.000004926 8 1 0.000001960 0.000000603 0.000000800 9 1 0.000007739 0.000001160 -0.000000937 10 6 0.000007067 -0.000005274 0.000007370 11 6 -0.000009250 -0.000007791 -0.000007837 12 1 -0.000000787 -0.000004763 0.000003849 13 1 -0.000008571 -0.000001934 0.000002428 14 1 0.000000439 -0.000000795 0.000001306 15 1 0.000000665 -0.000002564 0.000004321 16 1 0.000001369 0.000002155 -0.000002754 17 8 -0.000028989 0.000017002 0.000012550 18 16 -0.000010581 -0.000034394 -0.000034191 19 8 0.000028403 0.000019536 -0.000008106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067954 RMS 0.000015846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032468 RMS 0.000007858 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.76D-07 DEPred=-2.94D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03579 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12301 Eigenvalues --- 0.14083 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17899 0.20811 0.21302 Eigenvalues --- 0.24961 0.25044 0.28102 0.28826 0.30708 Eigenvalues --- 0.31337 0.32048 0.32816 0.33167 0.34134 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37520 0.51966 0.58225 0.59386 Eigenvalues --- 0.94194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.87653597D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28597 -0.25443 -0.13386 0.11812 -0.01581 Iteration 1 RMS(Cart)= 0.00037159 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R4 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R5 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R6 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R9 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R10 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R11 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R12 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R14 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R15 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R16 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R17 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R19 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R20 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 A1 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A2 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A3 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A4 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A5 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A6 1.90255 0.00000 -0.00006 -0.00004 -0.00009 1.90246 A7 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A8 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A9 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A10 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A11 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A12 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A13 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A14 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A17 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A18 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A19 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A20 1.82065 0.00001 0.00020 -0.00001 0.00019 1.82084 A21 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A22 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A23 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A29 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A30 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A31 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A34 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 D1 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D2 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D3 -1.09570 0.00000 0.00003 0.00003 0.00005 -1.09565 D4 -2.25703 0.00000 0.00009 -0.00007 0.00002 -2.25702 D5 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D6 2.01727 0.00000 0.00012 -0.00015 -0.00004 2.01723 D7 0.00187 0.00000 -0.00008 -0.00015 -0.00023 0.00165 D8 3.10286 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D9 -3.10891 0.00000 -0.00017 0.00005 -0.00013 -3.10904 D10 -0.00793 0.00000 -0.00018 0.00001 -0.00017 -0.00809 D11 -0.94706 0.00000 -0.00001 -0.00013 -0.00014 -0.94720 D12 2.18700 0.00000 0.00018 -0.00030 -0.00011 2.18689 D13 3.07097 0.00000 -0.00007 -0.00007 -0.00014 3.07082 D14 -0.07816 0.00000 0.00012 -0.00024 -0.00011 -0.07828 D15 1.09431 0.00000 -0.00007 -0.00013 -0.00019 1.09412 D16 -2.05482 0.00000 0.00013 -0.00029 -0.00016 -2.05498 D17 0.92408 0.00001 0.00042 0.00020 0.00062 0.92470 D18 -1.10989 0.00000 0.00043 0.00016 0.00058 -1.10931 D19 3.06544 0.00001 0.00041 0.00019 0.00061 3.06604 D20 0.10849 0.00001 0.00010 0.00019 0.00029 0.10878 D21 -3.02071 0.00000 0.00028 0.00009 0.00037 -3.02034 D22 -3.02527 0.00001 -0.00010 0.00036 0.00026 -3.02501 D23 0.12871 0.00000 0.00008 0.00026 0.00034 0.12905 D24 0.01036 0.00000 -0.00006 0.00025 0.00019 0.01055 D25 -3.13189 0.00000 0.00007 -0.00010 -0.00004 -3.13192 D26 -3.13984 0.00000 0.00016 0.00007 0.00022 -3.13962 D27 0.00110 0.00000 0.00029 -0.00029 0.00000 0.00110 D28 0.78950 -0.00001 -0.00016 -0.00022 -0.00038 0.78912 D29 3.04644 0.00000 -0.00016 -0.00008 -0.00024 3.04620 D30 -1.15189 -0.00001 -0.00025 -0.00018 -0.00043 -1.15232 D31 -2.36415 0.00000 -0.00034 -0.00011 -0.00046 -2.36460 D32 -0.10721 0.00000 -0.00034 0.00002 -0.00032 -0.10753 D33 1.97764 -0.00001 -0.00043 -0.00008 -0.00051 1.97714 D34 -0.00198 0.00000 -0.00008 0.00003 -0.00005 -0.00203 D35 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D36 -3.13001 0.00000 0.00011 -0.00009 0.00003 -3.12998 D37 0.01930 0.00000 0.00020 0.00003 0.00023 0.01954 D38 -0.88502 0.00001 0.00015 0.00021 0.00036 -0.88466 D39 2.29435 0.00001 0.00015 0.00024 0.00039 2.29474 D40 3.13893 0.00000 0.00007 0.00008 0.00015 3.13908 D41 0.03511 0.00000 0.00007 0.00012 0.00019 0.03529 D42 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D43 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06131 D44 1.02015 0.00001 0.00048 0.00016 0.00064 1.02079 D45 3.02573 0.00001 0.00076 0.00015 0.00091 3.02664 D46 -1.00843 0.00000 0.00044 0.00010 0.00053 -1.00790 D47 0.99716 0.00001 0.00071 0.00009 0.00080 0.99796 D48 -3.13954 0.00000 0.00039 0.00008 0.00047 -3.13908 D49 -1.13396 0.00001 0.00067 0.00007 0.00073 -1.13322 D50 0.06925 -0.00001 -0.00057 -0.00021 -0.00078 0.06847 D51 -1.86604 0.00000 -0.00069 -0.00012 -0.00080 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002377 0.001800 NO RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-4.738945D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074368 -1.512893 1.185697 2 6 0 0.493589 -1.424093 -0.208249 3 6 0 1.590586 -0.357495 -0.215163 4 6 0 1.101443 0.944903 0.305219 5 6 0 -0.300956 0.861855 0.849812 6 6 0 -0.474013 -0.344411 1.713928 7 1 0 3.146599 -1.573079 -1.011967 8 1 0 -0.153674 -2.479734 1.660234 9 1 0 0.792925 -2.393352 -0.653887 10 6 0 2.829426 -0.609386 -0.637577 11 6 0 1.800087 2.083439 0.291101 12 1 0 -0.646279 1.796088 1.327511 13 1 0 -0.936211 -0.223539 2.686752 14 1 0 2.802484 2.162015 -0.105212 15 1 0 1.427749 3.019566 0.679656 16 1 0 3.621240 0.127374 -0.642607 17 8 0 -0.535510 -0.948411 -1.106763 18 16 0 -1.329266 0.489583 -0.680411 19 8 0 -2.686913 0.235295 -0.218969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530059 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489763 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 3.899741 2.776080 2.129253 3.501126 4.613108 8 H 1.079933 2.241552 3.326177 3.890954 3.441612 9 H 2.216185 1.107998 2.230125 3.486979 3.748875 10 C 3.545797 2.510818 1.332895 2.508108 3.765125 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158327 3.444805 3.850163 3.344994 2.226203 14 H 4.842280 4.266354 2.797985 2.131515 3.497689 15 H 4.801627 4.626784 3.497393 2.133285 2.770035 16 H 4.437419 3.518226 2.131047 2.813558 4.260328 17 O 2.405549 1.446599 2.380003 2.873665 2.675867 18 S 3.011152 2.684752 3.075635 2.662166 1.880848 19 O 3.443057 3.587377 4.318380 3.889724 2.688431 6 7 8 9 10 6 C 0.000000 7 H 4.695632 0.000000 8 H 2.159885 4.342175 0.000000 9 H 3.377846 2.518105 2.501733 0.000000 10 C 4.063558 1.081421 4.204405 2.707424 0.000000 11 C 3.618069 4.108674 5.149199 4.684980 3.028743 12 H 2.181910 5.586624 4.316946 4.852696 4.661373 13 H 1.083800 5.671959 2.599331 4.342565 5.037863 14 H 4.508534 3.858957 5.779403 5.009066 2.822197 15 H 4.000345 5.187333 5.805578 5.610795 4.107200 16 H 4.748361 1.803677 5.133231 3.788608 1.081577 17 O 2.885290 3.735924 3.185440 2.014371 3.414363 18 S 2.675792 4.939421 3.959480 3.579904 4.301661 19 O 2.994842 6.158647 4.161741 4.382717 5.596313 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306810 2.451630 0.000000 14 H 1.080758 3.752408 5.240588 0.000000 15 H 1.079790 2.493633 4.487145 1.800364 0.000000 16 H 2.831006 4.987754 5.654920 2.258078 3.863232 17 O 4.074451 3.670182 3.882880 4.671195 4.773942 18 S 3.643770 2.491019 3.464220 4.494357 3.981423 19 O 4.879444 2.998643 3.423259 5.818821 5.048776 16 17 18 19 16 H 0.000000 17 O 4.318718 0.000000 18 S 4.963883 1.696954 0.000000 19 O 6.323283 2.611105 1.456295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 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 -0.171277 -1.361353 1.336232 2 6 0 0.401732 -1.457390 -0.055164 3 6 0 1.526445 -0.428296 -0.185798 4 6 0 1.070680 0.939923 0.169950 5 6 0 -0.334554 0.960017 0.713195 6 6 0 -0.541117 -0.127374 1.716508 7 1 0 3.051571 -1.771589 -0.820835 8 1 0 -0.277004 -2.260959 1.924268 9 1 0 0.676371 -2.481055 -0.378188 10 6 0 2.759103 -0.761647 -0.567949 11 6 0 1.799090 2.049831 0.021329 12 1 0 -0.656154 1.954014 1.072054 13 1 0 -1.002002 0.122781 2.664996 14 1 0 2.804034 2.053677 -0.376303 15 1 0 1.450720 3.035570 0.291332 16 1 0 3.570050 -0.051706 -0.658257 17 8 0 -0.612607 -1.067985 -1.010219 18 16 0 -1.369112 0.431232 -0.765880 19 8 0 -2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651820 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264863726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 0.000001 -0.000106 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.340880978344E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010365 -0.000009865 -0.000004593 2 6 0.000019100 0.000011634 0.000011874 3 6 -0.000001627 -0.000003767 -0.000004753 4 6 0.000000469 -0.000004703 -0.000006057 5 6 0.000003634 -0.000006640 0.000028604 6 6 0.000005789 0.000017937 -0.000012885 7 1 0.000000813 -0.000000900 0.000003340 8 1 0.000000708 0.000002443 -0.000000768 9 1 0.000001479 -0.000000653 -0.000002717 10 6 -0.000006150 0.000001874 -0.000003771 11 6 0.000006284 0.000001828 0.000005035 12 1 -0.000000453 -0.000000575 -0.000002535 13 1 -0.000003265 -0.000002503 0.000002398 14 1 -0.000000936 0.000001191 -0.000002405 15 1 -0.000001426 0.000001927 -0.000000734 16 1 -0.000000245 -0.000000744 0.000001856 17 8 -0.000017174 0.000001996 -0.000000994 18 16 -0.000019755 -0.000014971 -0.000003532 19 8 0.000023119 0.000004494 -0.000007361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028604 RMS 0.000008481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024671 RMS 0.000003882 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.00D-08 DEPred=-4.74D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.81D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03058 Eigenvalues --- 0.03796 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10570 0.11799 0.12308 Eigenvalues --- 0.14188 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20508 0.21314 Eigenvalues --- 0.24975 0.25051 0.28105 0.28681 0.30396 Eigenvalues --- 0.31435 0.32159 0.32816 0.33167 0.33886 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37448 0.51873 0.58403 0.59580 Eigenvalues --- 0.93824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.10869963D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11405 -0.08287 -0.07351 0.04157 0.00077 Iteration 1 RMS(Cart)= 0.00006917 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R5 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R6 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R12 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R14 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20678 -0.00001 -0.00001 -0.00003 -0.00004 3.20674 R20 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 A1 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A2 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A3 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A4 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A5 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A6 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A7 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A8 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A9 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A10 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A11 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A17 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A18 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A19 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A20 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A21 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A22 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A23 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A29 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A34 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 D1 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D2 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D3 -1.09565 -0.00001 0.00001 -0.00011 -0.00011 -1.09575 D4 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D5 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D6 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D7 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D8 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D9 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D12 2.18689 0.00000 0.00007 -0.00008 0.00000 2.18688 D13 3.07082 0.00000 0.00005 -0.00004 0.00001 3.07084 D14 -0.07828 0.00000 0.00007 -0.00012 -0.00005 -0.07833 D15 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D16 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D17 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D18 -1.10931 0.00000 0.00012 0.00003 0.00015 -1.10916 D19 3.06604 0.00000 0.00013 0.00003 0.00016 3.06621 D20 0.10878 0.00000 -0.00006 0.00005 -0.00001 0.10877 D21 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D22 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D23 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D24 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D25 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D26 -3.13962 0.00000 0.00002 -0.00014 -0.00012 -3.13974 D27 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D28 0.78912 0.00000 0.00002 -0.00007 -0.00004 0.78908 D29 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D30 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D31 -2.36460 0.00000 0.00002 -0.00008 -0.00006 -2.36467 D32 -0.10753 0.00000 0.00003 -0.00001 0.00001 -0.10752 D33 1.97714 0.00000 0.00000 -0.00003 -0.00004 1.97710 D34 -0.00203 0.00000 0.00004 0.00002 0.00006 -0.00197 D35 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D36 -3.12998 0.00000 0.00005 0.00003 0.00008 -3.12990 D37 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D38 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D39 2.29474 0.00000 0.00005 0.00006 0.00011 2.29485 D40 3.13908 0.00000 0.00002 -0.00006 -0.00003 3.13904 D41 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D42 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D43 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D44 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D45 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D46 -1.00790 0.00000 0.00011 0.00001 0.00012 -1.00777 D47 0.99796 0.00000 0.00014 0.00002 0.00017 0.99812 D48 -3.13908 0.00000 0.00010 0.00000 0.00010 -3.13897 D49 -1.13322 0.00000 0.00014 0.00001 0.00015 -1.13308 D50 0.06847 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00018 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.066819D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,18) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,17) 109.0028 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1415 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,18) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,18) 104.3265 -DE/DX = 0.0 ! ! A21 A(12,5,18) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5908 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4164 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.5851 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4292 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.6929 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.8765 -DE/DX = 0.0 ! ! A31 A(2,17,18) 117.0874 -DE/DX = 0.0 ! ! A32 A(5,18,17) 96.6843 -DE/DX = 0.0 ! ! A33 A(5,18,19) 106.6462 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -62.7759 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -129.3175 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.1944 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 115.579 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 177.7654 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.1348 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 125.2993 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 175.9453 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -4.4849 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 62.6885 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -117.7417 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 52.9814 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -63.5586 -DE/DX = 0.0 ! ! D19 D(9,2,17,18) 175.6714 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.2329 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -173.0528 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -173.3202 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 7.3941 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.6043 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) -179.446 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.8867 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.0629 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) -66.0232 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.4818 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -6.1609 -DE/DX = 0.0 ! ! D33 D(11,4,5,18) 113.2815 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 1.1194 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 131.479 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 179.8558 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 2.0221 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 59.7291 -DE/DX = 0.0 ! ! D43 D(18,5,6,13) -118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 58.4867 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) 173.4137 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) -57.7482 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) 57.1787 -DE/DX = 0.0 ! ! D48 D(12,5,18,17) -179.8558 -DE/DX = 0.0 ! ! D49 D(12,5,18,19) -64.9289 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) 3.9229 -DE/DX = 0.0 ! ! D51 D(2,17,18,19) -106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074368 -1.512893 1.185697 2 6 0 0.493589 -1.424093 -0.208249 3 6 0 1.590586 -0.357495 -0.215163 4 6 0 1.101443 0.944903 0.305219 5 6 0 -0.300956 0.861855 0.849812 6 6 0 -0.474013 -0.344411 1.713928 7 1 0 3.146599 -1.573079 -1.011967 8 1 0 -0.153674 -2.479734 1.660234 9 1 0 0.792925 -2.393352 -0.653887 10 6 0 2.829426 -0.609386 -0.637577 11 6 0 1.800087 2.083439 0.291101 12 1 0 -0.646279 1.796088 1.327511 13 1 0 -0.936211 -0.223539 2.686752 14 1 0 2.802484 2.162015 -0.105212 15 1 0 1.427749 3.019566 0.679656 16 1 0 3.621240 0.127374 -0.642607 17 8 0 -0.535510 -0.948411 -1.106763 18 16 0 -1.329266 0.489583 -0.680411 19 8 0 -2.686913 0.235295 -0.218969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530059 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489763 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 3.899741 2.776080 2.129253 3.501126 4.613108 8 H 1.079933 2.241552 3.326177 3.890954 3.441612 9 H 2.216185 1.107998 2.230125 3.486979 3.748875 10 C 3.545797 2.510818 1.332895 2.508108 3.765125 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158327 3.444805 3.850163 3.344994 2.226203 14 H 4.842280 4.266354 2.797985 2.131515 3.497689 15 H 4.801627 4.626784 3.497393 2.133285 2.770035 16 H 4.437419 3.518226 2.131047 2.813558 4.260328 17 O 2.405549 1.446599 2.380003 2.873665 2.675867 18 S 3.011152 2.684752 3.075635 2.662166 1.880848 19 O 3.443057 3.587377 4.318380 3.889724 2.688431 6 7 8 9 10 6 C 0.000000 7 H 4.695632 0.000000 8 H 2.159885 4.342175 0.000000 9 H 3.377846 2.518105 2.501733 0.000000 10 C 4.063558 1.081421 4.204405 2.707424 0.000000 11 C 3.618069 4.108674 5.149199 4.684980 3.028743 12 H 2.181910 5.586624 4.316946 4.852696 4.661373 13 H 1.083800 5.671959 2.599331 4.342565 5.037863 14 H 4.508534 3.858957 5.779403 5.009066 2.822197 15 H 4.000345 5.187333 5.805578 5.610795 4.107200 16 H 4.748361 1.803677 5.133231 3.788608 1.081577 17 O 2.885290 3.735924 3.185440 2.014371 3.414363 18 S 2.675792 4.939421 3.959480 3.579904 4.301661 19 O 2.994842 6.158647 4.161741 4.382717 5.596313 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306810 2.451630 0.000000 14 H 1.080758 3.752408 5.240588 0.000000 15 H 1.079790 2.493633 4.487145 1.800364 0.000000 16 H 2.831006 4.987754 5.654920 2.258078 3.863232 17 O 4.074451 3.670182 3.882880 4.671195 4.773942 18 S 3.643770 2.491019 3.464220 4.494357 3.981423 19 O 4.879444 2.998643 3.423259 5.818821 5.048776 16 17 18 19 16 H 0.000000 17 O 4.318718 0.000000 18 S 4.963883 1.696954 0.000000 19 O 6.323283 2.611105 1.456295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 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 -0.171277 -1.361353 1.336232 2 6 0 0.401732 -1.457390 -0.055164 3 6 0 1.526445 -0.428296 -0.185798 4 6 0 1.070680 0.939923 0.169950 5 6 0 -0.334554 0.960017 0.713195 6 6 0 -0.541117 -0.127374 1.716508 7 1 0 3.051571 -1.771589 -0.820835 8 1 0 -0.277004 -2.260959 1.924268 9 1 0 0.676371 -2.481055 -0.378188 10 6 0 2.759103 -0.761647 -0.567949 11 6 0 1.799090 2.049831 0.021329 12 1 0 -0.656154 1.954014 1.072054 13 1 0 -1.002002 0.122781 2.664996 14 1 0 2.804034 2.053677 -0.376303 15 1 0 1.450720 3.035570 0.291332 16 1 0 3.570050 -0.051706 -0.658257 17 8 0 -0.612607 -1.067985 -1.010219 18 16 0 -1.369112 0.431232 -0.765880 19 8 0 -2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651820 0.9800488 0.8638627 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 2 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17613 -0.07226 -0.27410 6 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11034 0.27666 14 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13526 26 8 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 27 9 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 28 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 29 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 30 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 31 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 32 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 33 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 34 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 35 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 36 12 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 37 13 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 38 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 39 15 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 40 16 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09397 41 17 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 42 1PX 0.00403 -0.12759 0.06046 -0.04014 -0.06341 43 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 44 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 45 18 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 46 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 47 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 48 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 49 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 50 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 51 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 52 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 53 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 54 19 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 55 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 56 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 57 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 6 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 18 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S -0.13681 0.12210 -0.12062 -0.16561 0.14046 26 8 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 27 9 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 28 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 29 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 30 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 31 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 32 11 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 33 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 34 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 35 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 36 12 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 37 13 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 38 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 39 15 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 40 16 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 41 17 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 42 1PX 0.11513 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0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01453 32 11 C 1S 1.12111 33 1PX 1.11305 34 1PY 1.07411 35 1PZ 1.07628 36 12 H 1S 0.81849 37 13 H 1S 0.84560 38 14 H 1S 0.83486 39 15 H 1S 0.83819 40 16 H 1S 0.84058 41 17 O 1S 1.87966 42 1PX 1.57570 43 1PY 1.55202 44 1PZ 1.56532 45 18 S 1S 1.85309 46 1PX 0.73960 47 1PY 0.81735 48 1PZ 1.03851 49 1D 0 0.04855 50 1D+1 0.09433 51 1D-1 0.02514 52 1D+2 0.08312 53 1D-2 0.11280 54 19 O 1S 1.88290 55 1PX 1.34887 56 1PY 1.68104 57 1PZ 1.74679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659602 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.158994 8 H 0.169317 9 H 0.149294 10 C -0.320848 11 C -0.384550 12 H 0.181509 13 H 0.154399 14 H 0.165137 15 H 0.161806 16 H 0.159421 17 O -0.572709 18 S 1.187507 19 O -0.659602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 10 C -0.002433 11 C -0.057606 17 O -0.572709 18 S 1.187507 19 O -0.659602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264863726D+02 E-N=-6.304227958672D+02 KE=-3.450288680469D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O 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-0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147599 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.219000 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265750 -0.035419 Total kinetic energy from orbitals=-3.450288680469D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|IA2514|24-Jan-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-0.0743684936,-1.5128932981,1.18 5696802|C,0.4935891653,-1.4240926118,-0.208248518|C,1.5905856025,-0.35 74951035,-0.2151634516|C,1.101442676,0.9449034612,0.3052191777|C,-0.30 09564072,0.8618550601,0.8498115061|C,-0.4740133383,-0.3444112313,1.713 9279981|H,3.1465992067,-1.5730792689,-1.0119667287|H,-0.1536736403,-2. 4797340696,1.6602343332|H,0.792924697,-2.3933523066,-0.6538874914|C,2. 8294263653,-0.6093855812,-0.6375767612|C,1.8000873798,2.0834387227,0.2 911009505|H,-0.6462792093,1.7960880792,1.3275110536|H,-0.9362107824,-0 .2235387147,2.6867518574|H,2.8024843624,2.1620146796,-0.105211741|H,1. 4277488758,3.0195660393,0.67965622|H,3.6212397942,0.1273735552,-0.6426 066218|O,-0.5355102973,-0.948410897,-1.1067633814|S,-1.3292659828,0.48 95833584,-0.6804108776|O,-2.6869129737,0.2352951272,-0.2189693261||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.831e-009|RMSF=8.4 81e-006|Dipole=1.42761,0.446917,0.261515|PG=C01 [X(C8H8O2S1)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 15:17:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_prod_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0743684936,-1.5128932981,1.185696802 C,0,0.4935891653,-1.4240926118,-0.208248518 C,0,1.5905856025,-0.3574951035,-0.2151634516 C,0,1.101442676,0.9449034612,0.3052191777 C,0,-0.3009564072,0.8618550601,0.8498115061 C,0,-0.4740133383,-0.3444112313,1.7139279981 H,0,3.1465992067,-1.5730792689,-1.0119667287 H,0,-0.1536736403,-2.4797340696,1.6602343332 H,0,0.792924697,-2.3933523066,-0.6538874914 C,0,2.8294263653,-0.6093855812,-0.6375767612 C,0,1.8000873798,2.0834387227,0.2911009505 H,0,-0.6462792093,1.7960880792,1.3275110536 H,0,-0.9362107824,-0.2235387147,2.6867518574 H,0,2.8024843624,2.1620146796,-0.105211741 H,0,1.4277488758,3.0195660393,0.67965622 H,0,3.6212397942,0.1273735552,-0.6426066218 O,0,-0.5355102973,-0.948410897,-1.1067633814 S,0,-1.3292659828,0.4895833584,-0.6804108776 O,0,-2.6869129737,0.2352951272,-0.2189693261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.8808 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1134 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.1182 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.7454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.9652 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 109.0028 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.475 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 106.1415 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 103.2986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9343 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.4163 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6318 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8457 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5185 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1861 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6192 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 103.0452 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 104.3265 calculate D2E/DX2 analytically ! ! A21 A(12,5,18) 110.3841 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1358 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2338 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5908 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4164 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.5851 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 112.9984 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4292 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.6929 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.8765 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 117.0874 calculate D2E/DX2 analytically ! ! A32 A(5,18,17) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(5,18,19) 106.6462 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.5745 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.3277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.1604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -62.7759 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -129.3175 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.1944 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 115.579 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 177.7654 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -178.1348 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.2705 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 125.2993 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 175.9453 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -4.4849 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 62.6885 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -117.7417 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 52.9814 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -63.5586 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,18) 175.6714 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 6.2329 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -173.0528 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -173.3202 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 7.3941 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 0.6043 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) -179.446 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.8867 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) 0.0629 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 45.2134 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.5343 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,18) -66.0232 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -135.4818 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -6.1609 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,18) 113.2815 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -0.1163 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) -179.6625 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -179.3344 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) 1.1194 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.6873 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 131.479 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 179.8558 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) 2.0221 calculate D2E/DX2 analytically ! ! D42 D(18,5,6,1) 59.7291 calculate D2E/DX2 analytically ! ! D43 D(18,5,6,13) -118.1046 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,17) 58.4867 calculate D2E/DX2 analytically ! ! D45 D(4,5,18,19) 173.4137 calculate D2E/DX2 analytically ! ! D46 D(6,5,18,17) -57.7482 calculate D2E/DX2 analytically ! ! D47 D(6,5,18,19) 57.1787 calculate D2E/DX2 analytically ! ! D48 D(12,5,18,17) -179.8558 calculate D2E/DX2 analytically ! ! D49 D(12,5,18,19) -64.9289 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,5) 3.9229 calculate D2E/DX2 analytically ! ! D51 D(2,17,18,19) -106.962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074368 -1.512893 1.185697 2 6 0 0.493589 -1.424093 -0.208249 3 6 0 1.590586 -0.357495 -0.215163 4 6 0 1.101443 0.944903 0.305219 5 6 0 -0.300956 0.861855 0.849812 6 6 0 -0.474013 -0.344411 1.713928 7 1 0 3.146599 -1.573079 -1.011967 8 1 0 -0.153674 -2.479734 1.660234 9 1 0 0.792925 -2.393352 -0.653887 10 6 0 2.829426 -0.609386 -0.637577 11 6 0 1.800087 2.083439 0.291101 12 1 0 -0.646279 1.796088 1.327511 13 1 0 -0.936211 -0.223539 2.686752 14 1 0 2.802484 2.162015 -0.105212 15 1 0 1.427749 3.019566 0.679656 16 1 0 3.621240 0.127374 -0.642607 17 8 0 -0.535510 -0.948411 -1.106763 18 16 0 -1.329266 0.489583 -0.680411 19 8 0 -2.686913 0.235295 -0.218969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530059 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489763 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 3.899741 2.776080 2.129253 3.501126 4.613108 8 H 1.079933 2.241552 3.326177 3.890954 3.441612 9 H 2.216185 1.107998 2.230125 3.486979 3.748875 10 C 3.545797 2.510818 1.332895 2.508108 3.765125 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158327 3.444805 3.850163 3.344994 2.226203 14 H 4.842280 4.266354 2.797985 2.131515 3.497689 15 H 4.801627 4.626784 3.497393 2.133285 2.770035 16 H 4.437419 3.518226 2.131047 2.813558 4.260328 17 O 2.405549 1.446599 2.380003 2.873665 2.675867 18 S 3.011152 2.684752 3.075635 2.662166 1.880848 19 O 3.443057 3.587377 4.318380 3.889724 2.688431 6 7 8 9 10 6 C 0.000000 7 H 4.695632 0.000000 8 H 2.159885 4.342175 0.000000 9 H 3.377846 2.518105 2.501733 0.000000 10 C 4.063558 1.081421 4.204405 2.707424 0.000000 11 C 3.618069 4.108674 5.149199 4.684980 3.028743 12 H 2.181910 5.586624 4.316946 4.852696 4.661373 13 H 1.083800 5.671959 2.599331 4.342565 5.037863 14 H 4.508534 3.858957 5.779403 5.009066 2.822197 15 H 4.000345 5.187333 5.805578 5.610795 4.107200 16 H 4.748361 1.803677 5.133231 3.788608 1.081577 17 O 2.885290 3.735924 3.185440 2.014371 3.414363 18 S 2.675792 4.939421 3.959480 3.579904 4.301661 19 O 2.994842 6.158647 4.161741 4.382717 5.596313 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306810 2.451630 0.000000 14 H 1.080758 3.752408 5.240588 0.000000 15 H 1.079790 2.493633 4.487145 1.800364 0.000000 16 H 2.831006 4.987754 5.654920 2.258078 3.863232 17 O 4.074451 3.670182 3.882880 4.671195 4.773942 18 S 3.643770 2.491019 3.464220 4.494357 3.981423 19 O 4.879444 2.998643 3.423259 5.818821 5.048776 16 17 18 19 16 H 0.000000 17 O 4.318718 0.000000 18 S 4.963883 1.696954 0.000000 19 O 6.323283 2.611105 1.456295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 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 -0.171277 -1.361353 1.336232 2 6 0 0.401732 -1.457390 -0.055164 3 6 0 1.526445 -0.428296 -0.185798 4 6 0 1.070680 0.939923 0.169950 5 6 0 -0.334554 0.960017 0.713195 6 6 0 -0.541117 -0.127374 1.716508 7 1 0 3.051571 -1.771589 -0.820835 8 1 0 -0.277004 -2.260959 1.924268 9 1 0 0.676371 -2.481055 -0.378188 10 6 0 2.759103 -0.761647 -0.567949 11 6 0 1.799090 2.049831 0.021329 12 1 0 -0.656154 1.954014 1.072054 13 1 0 -1.002002 0.122781 2.664996 14 1 0 2.804034 2.053677 -0.376303 15 1 0 1.450720 3.035570 0.291332 16 1 0 3.570050 -0.051706 -0.658257 17 8 0 -0.612607 -1.067985 -1.010219 18 16 0 -1.369112 0.431232 -0.765880 19 8 0 -2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651820 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.323666552376 -2.572583631003 2.525112077109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.759162635499 -2.754068349138 -0.104245442645 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.884562751432 -0.809362761995 -0.351106423945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.023292284786 1.776196261972 0.321159403162 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.632214658370 1.814169344807 1.347744049520 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.022563748432 -0.240702445080 3.243729813030 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.766633774404 -3.347818664731 -1.551152937647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.523461282840 -4.272593324769 3.636339247500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.278156124403 -4.688513757789 -0.714672306895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.213948606762 -1.439304611381 -1.073268523810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 3.399787383634 3.873619530061 0.040305642669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.239950592277 3.692551292674 2.025888793866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.893509840567 0.232023373840 5.036113080512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.298855983886 3.880887173583 -0.711108893818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 2.741463011361 5.736396819064 0.550537781336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 6.746417626259 -0.097710541274 -1.243925166625 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -1.157659726937 -2.018199922845 -1.909036443131 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -2.587245821708 0.814909643146 -1.447302828915 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.166405757427 0.510505336547 -0.536933295134 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264863726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.340880978338E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 2 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17613 -0.07226 -0.27410 6 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11034 0.27666 14 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13526 26 8 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 27 9 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 28 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 29 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 30 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 31 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 32 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 33 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 34 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 35 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 36 12 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 37 13 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 38 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 39 15 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 40 16 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09397 41 17 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 42 1PX 0.00403 -0.12759 0.06046 -0.04014 -0.06341 43 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 44 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 45 18 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 46 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 47 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 48 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 49 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 50 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 51 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 52 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 53 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 54 19 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 55 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 56 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 57 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 6 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 18 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S -0.13681 0.12210 -0.12062 -0.16561 0.14046 26 8 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 27 9 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 28 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 29 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 30 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 31 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 32 11 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 33 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 34 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 35 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 36 12 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 37 13 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 38 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 39 15 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 40 16 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 41 17 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 42 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 43 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 44 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 45 18 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 46 1PX -0.16887 -0.03472 0.10901 -0.10080 -0.00107 47 1PY 0.01820 -0.13262 -0.11650 -0.06664 0.01444 48 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 49 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 50 1D+1 -0.02123 -0.01483 0.00219 -0.01821 0.00637 51 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 52 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 53 1D-2 0.01060 -0.01613 -0.02073 -0.00411 0.00954 54 19 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 55 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 56 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 57 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S -0.08083 0.02115 0.14424 0.08260 -0.01878 2 1PX -0.01899 0.14121 0.00184 -0.15213 0.05471 3 1PY 0.25495 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1S 0.81849 37 13 H 1S 0.00000 0.84560 38 14 H 1S 0.00000 0.00000 0.83486 39 15 H 1S 0.00000 0.00000 0.00000 0.83819 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84058 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.87966 42 1PX 0.00000 1.57570 43 1PY 0.00000 0.00000 1.55202 44 1PZ 0.00000 0.00000 0.00000 1.56532 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85309 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.73960 47 1PY 0.00000 0.81735 48 1PZ 0.00000 0.00000 1.03851 49 1D 0 0.00000 0.00000 0.00000 0.04855 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.09433 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.02514 52 1D+2 0.00000 0.08312 53 1D-2 0.00000 0.00000 0.11280 54 19 O 1S 0.00000 0.00000 0.00000 1.88290 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34887 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68104 57 1PZ 0.00000 1.74679 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05460 3 1PY 1.05705 4 1PZ 1.03199 5 2 C 1S 1.09977 6 1PX 0.84780 7 1PY 1.01796 8 1PZ 0.87284 9 3 C 1S 1.11194 10 1PX 0.97879 11 1PY 0.97446 12 1PZ 0.98225 13 4 C 1S 1.08865 14 1PX 0.92467 15 1PY 0.94867 16 1PZ 0.94771 17 5 C 1S 1.13461 18 1PX 1.06556 19 1PY 1.11641 20 1PZ 1.10627 21 6 C 1S 1.11027 22 1PX 0.97525 23 1PY 0.95439 24 1PZ 1.02210 25 7 H 1S 0.84101 26 8 H 1S 0.83068 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01453 32 11 C 1S 1.12111 33 1PX 1.11305 34 1PY 1.07411 35 1PZ 1.07628 36 12 H 1S 0.81849 37 13 H 1S 0.84560 38 14 H 1S 0.83486 39 15 H 1S 0.83819 40 16 H 1S 0.84058 41 17 O 1S 1.87966 42 1PX 1.57570 43 1PY 1.55202 44 1PZ 1.56532 45 18 S 1S 1.85309 46 1PX 0.73960 47 1PY 0.81735 48 1PZ 1.03851 49 1D 0 0.04855 50 1D+1 0.09433 51 1D-1 0.02514 52 1D+2 0.08312 53 1D-2 0.11280 54 19 O 1S 1.88290 55 1PX 1.34887 56 1PY 1.68104 57 1PZ 1.74679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320848 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818491 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572709 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812493 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659602 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.158994 8 H 0.169317 9 H 0.149294 10 C -0.320848 11 C -0.384550 12 H 0.181509 13 H 0.154399 14 H 0.165137 15 H 0.161806 16 H 0.159421 17 O -0.572709 18 S 1.187507 19 O -0.659602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 10 C -0.002433 11 C -0.057606 17 O -0.572709 18 S 1.187507 19 O -0.659602 APT charges: 1 1 C -0.387701 2 C 0.368123 3 C -0.057781 4 C 0.227688 5 C -0.587319 6 C 0.005142 7 H 0.206537 8 H 0.204253 9 H 0.105456 10 C -0.411256 11 C -0.514758 12 H 0.174034 13 H 0.172483 14 H 0.186285 15 H 0.210540 16 H 0.174688 17 O -0.777551 18 S 1.476254 19 O -0.775104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183448 2 C 0.473579 3 C -0.057781 4 C 0.227688 5 C -0.413285 6 C 0.177625 10 C -0.030031 11 C -0.117933 17 O -0.777551 18 S 1.476254 19 O -0.775104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264863726D+02 E-N=-6.304227958259D+02 KE=-3.450288680435D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984344 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393864 23 O -0.455969 -0.424270 24 O -0.436567 -0.417050 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147599 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.219000 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246475 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265750 -0.035419 Total kinetic energy from orbitals=-3.450288680435D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6187 -0.2284 -0.1781 0.6687 0.9609 1.2950 Low frequencies --- 61.5196 114.7521 173.0968 Diagonal vibrational polarizability: 21.1069467 26.0206415 22.2790819 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.5196 114.7521 173.0968 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 2 6 -0.01 0.01 -0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 3 6 0.03 -0.02 0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 4 6 -0.01 -0.01 -0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 5 6 0.02 -0.02 0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 6 6 0.03 -0.07 -0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 7 1 0.13 -0.07 0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 8 1 -0.04 -0.09 -0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 9 1 -0.03 0.02 -0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 10 6 0.10 -0.06 0.30 0.02 -0.08 0.06 0.10 0.02 0.21 11 6 -0.09 0.01 -0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 1 0.05 -0.03 0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 13 1 0.04 -0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 14 1 -0.13 0.02 -0.36 0.28 -0.13 0.36 0.11 0.03 0.30 15 1 -0.11 0.03 -0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 16 1 0.13 -0.08 0.45 0.06 -0.12 0.08 0.12 0.03 0.37 17 8 0.02 0.10 -0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 18 16 -0.03 0.05 0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 19 8 0.00 -0.02 0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 4 5 6 A A A Frequencies -- 217.1316 288.5259 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7118 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 0.05 0.07 0.00 0.06 -0.08 -0.02 -0.05 2 6 -0.07 0.04 -0.06 0.14 0.01 0.09 -0.01 -0.01 -0.03 3 6 -0.04 0.00 -0.07 0.18 -0.08 0.10 -0.04 0.01 -0.02 4 6 -0.01 0.01 -0.04 0.02 -0.11 0.03 0.00 0.02 0.01 5 6 0.00 0.02 0.06 -0.03 -0.04 -0.03 0.03 0.03 0.04 6 6 0.23 0.03 0.11 -0.08 -0.02 -0.02 -0.06 -0.02 -0.03 7 1 -0.09 -0.13 0.13 0.23 0.10 -0.16 0.27 0.33 -0.01 8 1 0.36 0.05 0.10 0.13 0.01 0.10 -0.20 -0.04 -0.10 9 1 -0.13 0.03 -0.10 0.01 0.00 0.02 0.04 0.00 -0.03 10 6 -0.03 -0.10 0.08 0.16 0.06 -0.11 0.04 0.25 0.04 11 6 0.06 -0.03 0.05 0.12 -0.19 -0.07 0.19 -0.11 -0.08 12 1 0.05 0.02 0.10 0.08 -0.01 -0.03 0.05 0.03 0.06 13 1 0.47 0.04 0.23 -0.22 -0.03 -0.08 -0.15 -0.06 -0.07 14 1 0.06 -0.07 0.04 0.15 -0.35 0.01 0.16 -0.34 -0.16 15 1 0.13 -0.03 0.12 0.20 -0.11 -0.26 0.41 -0.03 -0.10 16 1 0.04 -0.17 0.15 0.06 0.16 -0.22 -0.09 0.42 0.16 17 8 -0.13 0.05 0.05 0.23 0.23 0.03 -0.12 -0.09 0.07 18 16 -0.03 0.13 0.05 -0.20 -0.03 0.06 0.02 0.01 0.03 19 8 -0.11 -0.29 -0.34 -0.29 0.11 -0.15 0.01 -0.05 -0.02 7 8 9 A A A Frequencies -- 349.0634 362.3155 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4718 12.1473 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 0.17 0.02 0.13 0.16 -0.03 0.03 2 6 -0.10 -0.04 0.00 -0.05 -0.07 0.03 0.03 0.05 -0.02 3 6 -0.11 -0.02 0.05 -0.02 -0.13 -0.01 -0.06 0.12 0.06 4 6 -0.07 0.00 0.03 -0.11 -0.16 -0.03 -0.06 0.11 0.10 5 6 -0.04 0.00 0.05 -0.11 -0.04 -0.08 -0.08 0.01 0.04 6 6 0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 -0.08 -0.02 7 1 0.03 0.17 -0.01 0.29 0.20 -0.01 -0.37 -0.13 -0.05 8 1 -0.05 0.02 0.03 0.51 0.10 0.30 0.42 -0.02 0.08 9 1 -0.09 -0.05 0.06 -0.21 -0.10 0.00 0.09 0.08 -0.08 10 6 -0.09 0.12 0.03 0.05 0.11 0.00 -0.13 -0.07 0.02 11 6 0.04 -0.08 -0.02 -0.11 -0.16 0.02 0.12 -0.03 -0.07 12 1 -0.14 -0.01 -0.04 -0.05 -0.03 -0.05 -0.18 -0.04 0.08 13 1 0.63 0.12 0.34 -0.04 0.04 -0.01 -0.18 -0.16 -0.06 14 1 0.04 -0.22 -0.03 -0.08 -0.15 0.10 0.11 -0.33 -0.13 15 1 0.16 -0.03 -0.05 -0.14 -0.17 0.01 0.37 0.09 -0.20 16 1 -0.18 0.23 0.05 -0.12 0.32 0.04 0.03 -0.26 0.04 17 8 0.12 0.04 -0.20 0.00 0.07 0.02 0.02 0.01 -0.01 18 16 0.01 -0.09 -0.03 0.02 0.14 -0.11 0.00 -0.02 -0.05 19 8 0.00 0.08 0.00 0.12 -0.04 0.12 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 445.7070 470.3733 529.7509 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 2 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 3 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 4 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 5 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 6 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 7 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 8 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 9 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 10 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 12 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 13 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 14 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 15 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 16 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 17 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 18 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 19 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2856 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.10 0.00 0.02 0.07 0.03 0.03 -0.06 2 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 0.03 -0.04 -0.03 3 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 0.03 -0.02 0.10 4 6 0.16 0.02 0.03 0.05 0.02 -0.03 0.01 -0.02 0.10 5 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 -0.01 0.06 0.01 6 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 0.02 0.02 -0.04 7 1 0.08 0.13 -0.07 0.15 -0.06 0.38 0.11 -0.10 0.48 8 1 0.32 0.04 0.26 0.22 -0.02 0.06 0.06 0.05 -0.01 9 1 -0.19 -0.08 0.00 0.00 0.07 0.11 0.07 -0.03 -0.02 10 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 -0.01 -0.01 11 6 0.05 0.11 -0.01 0.05 0.04 -0.01 -0.02 -0.01 0.00 12 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 -0.02 0.06 0.00 13 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 0.09 -0.02 0.00 14 1 -0.10 0.37 -0.36 0.23 0.00 0.44 -0.17 0.03 -0.39 15 1 0.00 0.01 0.34 -0.14 0.09 -0.45 0.11 -0.05 0.29 16 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 -0.15 0.08 -0.60 17 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 -0.09 -0.03 18 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 -0.02 0.04 0.00 19 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.4944 699.5872 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3098 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 2 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 3 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 4 6 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 5 6 0.04 0.06 0.08 0.13 0.15 0.23 0.06 0.07 0.15 6 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.05 7 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 8 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 9 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 10 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 11 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 13 1 -0.11 -0.09 -0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 14 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.07 0.06 15 1 -0.19 0.02 -0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 16 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 17 8 -0.12 0.19 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 18 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 19 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3630 4.8999 7.3609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 2 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 3 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 4 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 5 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 6 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 7 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 8 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 9 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 10 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 11 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 12 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 13 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 14 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 15 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 16 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 17 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 18 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 3 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 6 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 7 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 8 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 9 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 10 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 13 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 14 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 15 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 16 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 17 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 18 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2305 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1024 35.1290 108.4674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 2 6 0.29 -0.11 0.15 -0.01 0.00 0.00 0.02 -0.01 -0.01 3 6 -0.01 0.05 -0.01 0.01 0.00 0.02 0.01 0.00 0.05 4 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 6 6 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.18 0.06 -0.15 0.05 -0.04 0.20 0.19 -0.10 0.62 8 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 0.04 9 1 0.52 0.07 -0.03 -0.02 0.00 0.00 0.06 0.03 -0.11 10 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 -0.04 0.02 -0.15 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 -0.02 0.00 -0.04 12 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 -0.03 0.02 -0.08 13 1 0.09 0.07 0.03 -0.02 0.00 -0.01 0.01 0.04 0.01 14 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 0.07 -0.03 0.19 15 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 0.07 -0.03 0.19 16 1 -0.20 0.16 0.04 0.06 -0.04 0.20 0.15 -0.10 0.63 17 8 -0.18 0.08 -0.15 0.00 0.00 0.00 -0.01 0.00 -0.01 18 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4481 1076.7633 1086.2636 Red. masses -- 1.7458 4.2556 1.6084 Frc consts -- 1.1764 2.9070 1.1182 IR Inten -- 36.4404 180.4293 53.6534 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 2 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 5 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 6 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 7 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 8 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 9 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 10 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 12 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 13 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 14 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 15 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 16 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 17 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 18 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 19 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4255 1146.6064 1192.4117 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1248 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 2 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 3 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 4 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 5 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 6 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 8 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 9 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 13 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 14 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 15 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 16 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 17 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 18 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2811 1230.0014 1262.9237 Red. masses -- 1.9597 2.0917 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0863 8.1099 42.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 2 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 3 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 4 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 5 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 6 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 7 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 8 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 10 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 13 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 14 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 15 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 16 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 17 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 18 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2793 1313.6123 1330.6804 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9237 7.3888 18.6836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 2 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 3 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 4 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 5 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 6 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 7 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 8 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 9 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 11 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 13 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 14 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 15 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 16 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 17 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1955 1734.3115 1790.8078 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4849 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 3 6 -0.01 0.11 0.02 0.01 0.01 0.00 -0.24 0.00 0.07 4 6 0.07 -0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 5 6 -0.01 0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 6 6 0.00 0.00 0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 7 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 8 1 0.00 -0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 9 1 -0.15 -0.06 0.04 0.07 0.09 -0.19 -0.02 -0.03 -0.01 10 6 -0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.05 -0.06 11 6 -0.05 -0.04 0.01 0.00 0.01 0.00 -0.29 -0.43 0.06 12 1 -0.16 -0.06 0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 13 1 -0.01 0.04 -0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 14 1 -0.02 0.37 0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 15 1 0.47 0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 16 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9758 2706.3468 2719.9503 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 8 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 10 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 13 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 14 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 15 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 16 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4584 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1008 70.6765 107.4331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 7 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 9 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 10 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 13 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 14 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 15 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 16 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3574 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4927 145.1154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 8 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 9 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 10 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 13 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 14 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 15 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 16 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810211841.480992089.15274 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857722 -105.591306 Total V=0 0.100061D+17 16.000263 36.841966 Vib (Bot) 0.221755D-59 -59.654127 -137.358704 Vib (Bot) 1 0.335610D+01 0.525835 1.210780 Vib (Bot) 2 0.178298D+01 0.251146 0.578286 Vib (Bot) 3 0.116305D+01 0.065599 0.151048 Vib (Bot) 4 0.912075D+00 -0.039970 -0.092033 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410489 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281802 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159903D+03 2.203857 5.074568 Vib (V=0) 1 0.389314D+01 0.590300 1.359216 Vib (V=0) 2 0.235176D+01 0.371393 0.855164 Vib (V=0) 3 0.176597D+01 0.246984 0.568703 Vib (V=0) 4 0.154013D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010366 -0.000009865 -0.000004593 2 6 0.000019100 0.000011635 0.000011874 3 6 -0.000001626 -0.000003767 -0.000004752 4 6 0.000000468 -0.000004703 -0.000006059 5 6 0.000003632 -0.000006640 0.000028604 6 6 0.000005790 0.000017937 -0.000012884 7 1 0.000000813 -0.000000900 0.000003340 8 1 0.000000708 0.000002443 -0.000000768 9 1 0.000001479 -0.000000653 -0.000002717 10 6 -0.000006150 0.000001874 -0.000003771 11 6 0.000006285 0.000001827 0.000005036 12 1 -0.000000452 -0.000000575 -0.000002535 13 1 -0.000003265 -0.000002503 0.000002398 14 1 -0.000000935 0.000001191 -0.000002405 15 1 -0.000001426 0.000001927 -0.000000735 16 1 -0.000000245 -0.000000745 0.000001855 17 8 -0.000017176 0.000001998 -0.000000993 18 16 -0.000019751 -0.000014973 -0.000003533 19 8 0.000023117 0.000004494 -0.000007361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028604 RMS 0.000008480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024669 RMS 0.000003882 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007224 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R5 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R6 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R12 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R20 2.75200 -0.00002 0.00000 -0.00006 -0.00006 2.75194 A1 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A4 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A7 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A8 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A9 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A10 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A17 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A18 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A19 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A22 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A23 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A26 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A29 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A34 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 D1 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D2 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D3 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D4 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D5 0.00339 0.00000 0.00000 -0.00005 -0.00005 0.00335 D6 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D7 0.00165 0.00000 0.00000 0.00003 0.00003 0.00167 D8 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D9 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D10 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D11 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D12 2.18689 0.00000 0.00000 0.00001 0.00001 2.18690 D13 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D14 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D15 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D16 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D17 0.92470 0.00000 0.00000 0.00022 0.00022 0.92492 D18 -1.10931 0.00000 0.00000 0.00015 0.00015 -1.10916 D19 3.06604 0.00000 0.00000 0.00017 0.00017 3.06622 D20 0.10878 0.00000 0.00000 0.00000 0.00000 0.10879 D21 -3.02034 0.00000 0.00000 0.00000 0.00000 -3.02035 D22 -3.02501 0.00000 0.00000 0.00007 0.00007 -3.02493 D23 0.12905 0.00000 0.00000 0.00007 0.00007 0.12912 D24 0.01055 0.00000 0.00000 -0.00005 -0.00005 0.01050 D25 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D26 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D27 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D28 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D29 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D30 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D31 -2.36460 0.00000 0.00000 -0.00008 -0.00008 -2.36468 D32 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D33 1.97714 0.00000 0.00000 -0.00001 -0.00001 1.97713 D34 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D35 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D36 -3.12998 0.00000 0.00000 0.00008 0.00008 -3.12989 D37 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D38 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D39 2.29474 0.00000 0.00000 0.00016 0.00016 2.29490 D40 3.13908 0.00000 0.00000 -0.00007 -0.00007 3.13901 D41 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D42 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D43 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D44 1.02079 0.00000 0.00000 0.00013 0.00013 1.02091 D45 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D46 -1.00790 0.00000 0.00000 0.00010 0.00010 -1.00780 D47 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D48 -3.13908 0.00000 0.00000 0.00008 0.00008 -3.13900 D49 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D50 0.06847 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.332763D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,18) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,17) 109.0028 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1415 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,18) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,18) 104.3265 -DE/DX = 0.0 ! ! A21 A(12,5,18) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5908 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4164 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.5851 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4292 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.6929 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.8765 -DE/DX = 0.0 ! ! A31 A(2,17,18) 117.0874 -DE/DX = 0.0 ! ! A32 A(5,18,17) 96.6843 -DE/DX = 0.0 ! ! A33 A(5,18,19) 106.6462 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -62.7759 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -129.3175 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.1944 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 115.579 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 177.7654 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.1348 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 125.2993 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 175.9453 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -4.4849 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 62.6885 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -117.7417 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 52.9814 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -63.5586 -DE/DX = 0.0 ! ! D19 D(9,2,17,18) 175.6714 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.2329 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -173.0528 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -173.3202 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 7.3941 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.6043 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) -179.446 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.8867 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.0629 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) -66.0232 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.4818 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -6.1609 -DE/DX = 0.0 ! ! D33 D(11,4,5,18) 113.2815 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 1.1194 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 131.479 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 179.8558 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 2.0221 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 59.7291 -DE/DX = 0.0 ! ! D43 D(18,5,6,13) -118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 58.4867 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) 173.4137 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) -57.7482 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) 57.1787 -DE/DX = 0.0 ! ! D48 D(12,5,18,17) -179.8558 -DE/DX = 0.0 ! ! D49 D(12,5,18,19) -64.9289 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) 3.9229 -DE/DX = 0.0 ! ! 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 15:18:00 2017.