Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12768. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_prod.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; ------------ int exo prod ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11986 -1.25772 1.56584 C -0.4195 0.16662 1.23573 C 0.67662 -1.24141 -0.70958 C 0.45899 -1.98086 0.59389 C 1.43506 0.05119 -0.41888 H 1.11357 -1.85456 -1.52302 H -0.87877 0.73222 2.0658 C 0.8025 0.84472 0.66432 C 1.22645 2.03836 1.08753 C 2.53504 0.39293 -1.09062 H 3.08666 1.30525 -0.90541 H 2.96152 -0.2059 -1.88316 H 2.08333 2.54791 0.6703 H 0.73992 2.60293 1.86915 S -1.60174 0.08469 -0.22336 O -0.63026 -0.89638 -1.21861 H 0.74848 -3.01856 0.66221 H -0.37436 -1.62721 2.55169 O -1.71344 1.43659 -0.75281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,4) 1.3426 estimate D2E/DX2 ! ! R3 R(1,18) 1.0831 estimate D2E/DX2 ! ! R4 R(2,7) 1.1045 estimate D2E/DX2 ! ! R5 R(2,8) 1.5098 estimate D2E/DX2 ! ! R6 R(2,15) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,5) 1.5266 estimate D2E/DX2 ! ! R9 R(3,6) 1.1084 estimate D2E/DX2 ! ! R10 R(3,16) 1.4443 estimate D2E/DX2 ! ! R11 R(4,17) 1.0795 estimate D2E/DX2 ! ! R12 R(5,8) 1.4843 estimate D2E/DX2 ! ! R13 R(5,10) 1.3334 estimate D2E/DX2 ! ! R14 R(8,9) 1.3355 estimate D2E/DX2 ! ! R15 R(9,13) 1.0807 estimate D2E/DX2 ! ! R16 R(9,14) 1.08 estimate D2E/DX2 ! ! R17 R(10,11) 1.0821 estimate D2E/DX2 ! ! R18 R(10,12) 1.081 estimate D2E/DX2 ! ! R19 R(15,16) 1.702 estimate D2E/DX2 ! ! R20 R(15,19) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1324 estimate D2E/DX2 ! ! A2 A(2,1,18) 118.6654 estimate D2E/DX2 ! ! A3 A(4,1,18) 125.2015 estimate D2E/DX2 ! ! A4 A(1,2,7) 113.9525 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.4776 estimate D2E/DX2 ! ! A6 A(1,2,15) 104.8542 estimate D2E/DX2 ! ! A7 A(7,2,8) 113.0158 estimate D2E/DX2 ! ! A8 A(7,2,15) 110.1307 estimate D2E/DX2 ! ! A9 A(8,2,15) 103.5825 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.7199 estimate D2E/DX2 ! ! A11 A(4,3,6) 114.7231 estimate D2E/DX2 ! ! A12 A(4,3,16) 106.8562 estimate D2E/DX2 ! ! A13 A(5,3,6) 114.3484 estimate D2E/DX2 ! ! A14 A(5,3,16) 108.3231 estimate D2E/DX2 ! ! A15 A(6,3,16) 103.3087 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.9653 estimate D2E/DX2 ! ! A17 A(1,4,17) 125.9835 estimate D2E/DX2 ! ! A18 A(3,4,17) 119.0344 estimate D2E/DX2 ! ! A19 A(3,5,8) 112.3281 estimate D2E/DX2 ! ! A20 A(3,5,10) 122.0671 estimate D2E/DX2 ! ! A21 A(8,5,10) 125.6043 estimate D2E/DX2 ! ! A22 A(2,8,5) 112.3954 estimate D2E/DX2 ! ! A23 A(2,8,9) 122.5756 estimate D2E/DX2 ! ! A24 A(5,8,9) 125.015 estimate D2E/DX2 ! ! A25 A(8,9,13) 123.4191 estimate D2E/DX2 ! ! A26 A(8,9,14) 123.6109 estimate D2E/DX2 ! ! A27 A(13,9,14) 112.9616 estimate D2E/DX2 ! ! A28 A(5,10,11) 123.3936 estimate D2E/DX2 ! ! A29 A(5,10,12) 123.5608 estimate D2E/DX2 ! ! A30 A(11,10,12) 113.0423 estimate D2E/DX2 ! ! A31 A(2,15,16) 96.894 estimate D2E/DX2 ! ! A32 A(2,15,19) 106.8586 estimate D2E/DX2 ! ! A33 A(16,15,19) 111.4891 estimate D2E/DX2 ! ! A34 A(3,16,15) 116.6206 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -178.9942 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -50.4893 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 60.5125 estimate D2E/DX2 ! ! D4 D(18,1,2,7) 0.7407 estimate D2E/DX2 ! ! D5 D(18,1,2,8) 129.2456 estimate D2E/DX2 ! ! D6 D(18,1,2,15) -119.7525 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -1.9113 estimate D2E/DX2 ! ! D8 D(2,1,4,17) 179.6028 estimate D2E/DX2 ! ! D9 D(18,1,4,3) 178.3733 estimate D2E/DX2 ! ! D10 D(18,1,4,17) -0.1126 estimate D2E/DX2 ! ! D11 D(1,2,8,5) 49.0526 estimate D2E/DX2 ! ! D12 D(1,2,8,9) -132.2493 estimate D2E/DX2 ! ! D13 D(7,2,8,5) 178.0645 estimate D2E/DX2 ! ! D14 D(7,2,8,9) -3.2374 estimate D2E/DX2 ! ! D15 D(15,2,8,5) -62.771 estimate D2E/DX2 ! ! D16 D(15,2,8,9) 115.9271 estimate D2E/DX2 ! ! D17 D(1,2,15,16) -53.8448 estimate D2E/DX2 ! ! D18 D(1,2,15,19) -168.8184 estimate D2E/DX2 ! ! D19 D(7,2,15,16) -176.8397 estimate D2E/DX2 ! ! D20 D(7,2,15,19) 68.1867 estimate D2E/DX2 ! ! D21 D(8,2,15,16) 62.0314 estimate D2E/DX2 ! ! D22 D(8,2,15,19) -52.9422 estimate D2E/DX2 ! ! D23 D(5,3,4,1) 53.1308 estimate D2E/DX2 ! ! D24 D(5,3,4,17) -128.2705 estimate D2E/DX2 ! ! D25 D(6,3,4,1) -177.4294 estimate D2E/DX2 ! ! D26 D(6,3,4,17) 1.1694 estimate D2E/DX2 ! ! D27 D(16,3,4,1) -63.5814 estimate D2E/DX2 ! ! D28 D(16,3,4,17) 115.0173 estimate D2E/DX2 ! ! D29 D(4,3,5,8) -51.0897 estimate D2E/DX2 ! ! D30 D(4,3,5,10) 129.1703 estimate D2E/DX2 ! ! D31 D(6,3,5,8) 179.2632 estimate D2E/DX2 ! ! D32 D(6,3,5,10) -0.4767 estimate D2E/DX2 ! ! D33 D(16,3,5,8) 64.679 estimate D2E/DX2 ! ! D34 D(16,3,5,10) -115.0609 estimate D2E/DX2 ! ! D35 D(4,3,16,15) 59.5326 estimate D2E/DX2 ! ! D36 D(5,3,16,15) -57.4423 estimate D2E/DX2 ! ! D37 D(6,3,16,15) -179.0855 estimate D2E/DX2 ! ! D38 D(3,5,8,2) 1.25 estimate D2E/DX2 ! ! D39 D(3,5,8,9) -177.4104 estimate D2E/DX2 ! ! D40 D(10,5,8,2) -179.0211 estimate D2E/DX2 ! ! D41 D(10,5,8,9) 2.3185 estimate D2E/DX2 ! ! D42 D(3,5,10,11) 179.7271 estimate D2E/DX2 ! ! D43 D(3,5,10,12) 0.4493 estimate D2E/DX2 ! ! D44 D(8,5,10,11) 0.023 estimate D2E/DX2 ! ! D45 D(8,5,10,12) -179.2548 estimate D2E/DX2 ! ! D46 D(2,8,9,13) -178.309 estimate D2E/DX2 ! ! D47 D(2,8,9,14) 0.5697 estimate D2E/DX2 ! ! D48 D(5,8,9,13) 0.2212 estimate D2E/DX2 ! ! D49 D(5,8,9,14) 179.0999 estimate D2E/DX2 ! ! D50 D(2,15,16,3) -3.3303 estimate D2E/DX2 ! ! D51 D(19,15,16,3) 107.8648 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 -0.119860 -1.257722 1.565839 2 6 0 -0.419495 0.166616 1.235732 3 6 0 0.676621 -1.241411 -0.709579 4 6 0 0.458992 -1.980864 0.593891 5 6 0 1.435056 0.051188 -0.418876 6 1 0 1.113567 -1.854558 -1.523024 7 1 0 -0.878767 0.732222 2.065801 8 6 0 0.802495 0.844724 0.664323 9 6 0 1.226446 2.038361 1.087525 10 6 0 2.535038 0.392933 -1.090620 11 1 0 3.086657 1.305247 -0.905406 12 1 0 2.961522 -0.205897 -1.883163 13 1 0 2.083330 2.547914 0.670299 14 1 0 0.739921 2.602929 1.869152 15 16 0 -1.601735 0.084688 -0.223358 16 8 0 -0.630261 -0.896381 -1.218607 17 1 0 0.748479 -3.018559 0.662205 18 1 0 -0.374362 -1.627211 2.551686 19 8 0 -1.713439 1.436588 -0.752805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.410845 2.639743 0.000000 4 C 1.342642 2.407357 1.514327 0.000000 5 C 2.840793 2.488054 1.526612 2.471363 0.000000 6 H 3.379146 3.747820 1.108406 2.219403 2.225840 7 H 2.187642 1.104471 3.743954 3.364068 3.462832 8 C 2.466526 1.509834 2.501082 2.847262 1.484302 9 C 3.592421 2.496901 3.780052 4.121508 2.502323 10 C 4.102429 3.767280 2.503994 3.575256 1.333413 11 H 4.791410 4.263104 3.511707 4.466659 2.130061 12 H 4.743086 4.614927 2.769542 3.943217 2.130804 13 H 4.487639 3.500632 4.271051 4.811875 2.800036 14 H 3.966844 2.771477 4.629558 4.766169 3.497094 15 S 2.683141 1.879720 2.680645 3.030016 3.043263 16 O 2.853807 2.682940 1.444332 2.376494 2.408940 17 H 2.161276 3.440703 2.246154 1.079482 3.326180 18 H 1.083138 2.225216 3.448080 2.156968 3.862027 19 O 3.895499 2.690985 3.589698 4.267555 3.455989 6 7 8 9 10 6 H 0.000000 7 H 4.851854 0.000000 8 C 3.488177 2.191675 0.000000 9 C 4.688553 2.663634 1.335516 0.000000 10 C 2.694210 4.661778 2.507119 3.027237 0.000000 11 H 3.776096 4.988087 2.809542 2.823051 1.082083 12 H 2.502543 5.587683 3.500698 4.107575 1.081023 13 H 5.013269 3.744086 2.131063 1.080728 2.819365 14 H 5.613881 2.481606 2.132326 1.079993 4.106918 15 S 3.580876 2.486409 2.673192 3.678840 4.237930 16 O 2.012886 3.674430 2.937629 4.168731 3.420209 17 H 2.502681 4.322773 3.863661 5.097234 4.231131 18 H 4.343833 2.461185 3.325296 4.259433 5.080549 19 O 4.406455 3.022805 2.947623 3.520209 4.387812 11 12 13 14 15 11 H 0.000000 12 H 1.804224 0.000000 13 H 2.243598 3.856795 0.000000 14 H 3.858668 5.186992 1.801395 0.000000 15 S 4.892440 4.864433 4.521704 4.025356 0.000000 16 O 4.331367 3.717433 4.774381 4.863828 1.701993 17 H 5.159436 4.391756 5.724292 5.749602 3.992226 18 H 5.703459 5.728537 5.197262 4.427365 3.483951 19 O 4.804317 5.082394 4.204251 3.775445 1.456168 16 17 18 19 16 O 0.000000 17 H 3.153096 0.000000 18 H 3.848988 2.601300 0.000000 19 O 2.613999 5.283146 4.701027 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 -0.346163 -1.011779 1.692862 2 6 0 -0.470523 0.379692 1.167665 3 6 0 0.485016 -1.394363 -0.537597 4 6 0 0.159920 -1.921058 0.844464 5 6 0 1.385243 -0.169591 -0.395931 6 1 0 0.860464 -2.157736 -1.248136 7 1 0 -0.874012 1.101074 1.900236 8 6 0 0.832235 0.830148 0.551622 9 6 0 1.386468 2.013671 0.826765 10 6 0 2.528978 -0.049799 -1.070845 11 1 0 3.180895 0.810079 -0.990104 12 1 0 2.895369 -0.795060 -1.762911 13 1 0 2.304274 2.360816 0.373890 14 1 0 0.956615 2.730599 1.510596 15 16 0 -1.629381 0.236980 -0.305436 16 8 0 -0.763412 -0.974187 -1.130028 17 1 0 0.324114 -2.966222 1.058830 18 1 0 -0.658980 -1.213074 2.710120 19 8 0 -1.572299 1.508727 -1.012420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575693 1.1251548 0.9672855 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.654153469072 -1.911986024571 3.199045520441 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 -0.889159445896 0.717514369216 2.206567346930 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 0.916547930139 -2.634964315925 -1.015910442936 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 0.302204508214 -3.630273909902 1.595805670396 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 2.617729824231 -0.320480470007 -0.748200385268 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 H6 Shell 6 S 6 bf 21 - 21 1.626040448333 -4.077529312087 -2.358634418986 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 H7 Shell 7 S 6 bf 22 - 22 -1.651643239671 2.080728734072 3.590925693226 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 C8 Shell 8 SP 6 bf 23 - 26 1.572696497321 1.568753254869 1.042414896652 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 C9 Shell 9 SP 6 bf 27 - 30 2.620045305190 3.805287008344 1.562358771516 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 C10 Shell 10 SP 6 bf 31 - 34 4.779076590316 -0.094107215728 -2.023603489999 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 H11 Shell 11 S 6 bf 35 - 35 6.011020755584 1.530826544896 -1.871025478163 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 H12 Shell 12 S 6 bf 36 - 36 5.471455018920 -1.502444860350 -3.331418707500 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 4.354446541303 4.461295966558 0.706550202667 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 1.807740989685 5.160084155671 2.854612856520 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.079084637559 0.447826835982 -0.577190626938 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 O16 Shell 16 SP 6 bf 48 - 51 -1.442639549087 -1.840946176672 -2.135442897620 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 H17 Shell 17 S 6 bf 52 - 52 0.612486411894 -5.605347649204 2.000899349001 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 H18 Shell 18 S 6 bf 53 - 53 -1.245292488508 -2.292377810553 5.121384227063 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 O19 Shell 19 SP 6 bf 54 - 57 -2.971213785821 2.851081011362 -1.913195979782 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 352.8827882071 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) = -0.323432546675E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01775 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 1 1 C 1S 0.19181 -0.24153 -0.09592 0.42686 -0.11566 2 1PX 0.01443 -0.03928 -0.01807 0.01374 -0.04571 3 1PY 0.03432 0.00994 -0.05221 -0.00738 0.12681 4 1PZ -0.08673 0.08977 0.00013 -0.06102 0.04477 5 2 C 1S 0.28140 -0.14103 -0.20696 0.26594 0.20107 6 1PX 0.00537 -0.07574 -0.08986 -0.02285 0.04685 7 1PY -0.03855 0.08295 -0.03855 -0.11249 0.09378 8 1PZ -0.09330 -0.01304 -0.00258 0.05529 -0.02541 9 3 C 1S 0.22307 -0.33490 0.13695 -0.14067 -0.26819 10 1PX -0.06500 0.04774 -0.18590 -0.03218 -0.13069 11 1PY 0.07524 -0.04846 -0.00544 -0.08748 0.04246 12 1PZ 0.03672 -0.04553 -0.08282 0.13452 -0.07833 13 4 C 1S 0.17454 -0.27817 0.00421 0.27863 -0.29860 14 1PX -0.01865 0.01297 -0.01448 -0.06887 -0.02396 15 1PY 0.08758 -0.09817 -0.02307 0.08296 -0.02203 16 1PZ -0.02534 0.03636 -0.06042 0.12469 0.02449 17 5 C 1S 0.17640 -0.24557 -0.24820 -0.37131 -0.21098 18 1PX -0.07472 0.05245 -0.06458 -0.10888 -0.06967 19 1PY -0.00850 0.04022 -0.10361 -0.02310 0.14204 20 1PZ 0.03083 -0.02061 -0.04947 0.08993 0.09333 21 6 H 1S 0.05763 -0.11253 0.05400 -0.08255 -0.13249 22 7 H 1S 0.08823 -0.03145 -0.09493 0.10492 0.10553 23 8 C 1S 0.20810 -0.17409 -0.39797 -0.10848 0.30669 24 1PX -0.06338 -0.00244 -0.04078 -0.13432 -0.02373 25 1PY -0.05461 0.06601 -0.04554 -0.02913 0.15514 26 1PZ -0.01285 0.01275 -0.00994 0.10040 0.08413 27 9 C 1S 0.06570 -0.06145 -0.30825 -0.13084 0.34950 28 1PX -0.02853 0.01125 0.04583 -0.01716 -0.06692 29 1PY -0.04289 0.04159 0.11321 0.04130 -0.08180 30 1PZ -0.00971 0.00934 0.02805 0.04018 -0.00301 31 10 C 1S 0.04764 -0.10521 -0.19953 -0.38183 -0.23703 32 1PX -0.03673 0.05673 0.05799 0.10691 0.06234 33 1PY -0.00377 0.01349 -0.02030 0.00672 0.05325 34 1PZ 0.01884 -0.03122 -0.05768 -0.05819 -0.01888 35 11 H 1S 0.01416 -0.03205 -0.08985 -0.14787 -0.06663 36 12 H 1S 0.01486 -0.03807 -0.05940 -0.14492 -0.11210 37 13 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 38 14 H 1S 0.02311 -0.01704 -0.10989 -0.03151 0.14801 39 15 S 1S 0.52364 0.27504 0.07016 0.03553 0.07390 40 1PX 0.16324 -0.03957 0.04700 0.00409 0.08659 41 1PY 0.12009 0.25518 -0.13301 0.00399 -0.14196 42 1PZ -0.07163 -0.13719 -0.08712 0.10376 0.03375 43 1D 0 -0.00829 -0.00735 -0.00669 0.00903 0.00449 44 1D+1 0.00549 -0.00405 -0.01464 0.01370 -0.00130 45 1D-1 -0.03142 -0.04395 0.01405 -0.00093 0.03556 46 1D+2 -0.03528 -0.04711 -0.00392 0.00564 0.01544 47 1D-2 -0.01248 0.00649 -0.01876 0.00323 -0.00994 48 16 O 1S 0.30021 -0.21735 0.60764 -0.26343 0.34159 49 1PX 0.03636 -0.12764 0.06662 -0.07584 -0.07677 50 1PY 0.08894 0.06052 0.01317 -0.00489 0.07215 51 1PZ 0.11962 -0.08272 0.10007 -0.00299 0.02995 52 17 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 53 18 H 1S 0.04954 -0.06917 -0.03801 0.16713 -0.03782 54 19 O 1S 0.39600 0.50359 -0.05789 -0.05224 -0.24434 55 1PX 0.01970 -0.01372 0.00398 -0.00035 0.02216 56 1PY -0.20440 -0.19319 -0.00618 0.01433 0.03716 57 1PZ 0.11581 0.10842 -0.02556 0.01056 -0.02386 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 1 1 C 1S -0.12275 0.29728 -0.19203 -0.15758 -0.23566 2 1PX 0.06968 0.02613 0.07712 -0.05052 0.09910 3 1PY -0.14567 -0.21973 -0.17955 0.02751 -0.05268 4 1PZ -0.03851 0.02913 -0.13141 -0.05501 -0.14961 5 2 C 1S -0.25262 -0.25437 -0.25931 0.11551 0.14289 6 1PX 0.09558 -0.02434 0.01092 -0.20797 0.15188 7 1PY 0.07594 -0.09353 -0.00391 0.09293 0.20946 8 1PZ -0.00895 0.07453 -0.23600 -0.02852 -0.07940 9 3 C 1S 0.29188 -0.27860 -0.07674 0.18796 -0.12187 10 1PX -0.05390 -0.08597 0.09178 0.02580 -0.15027 11 1PY -0.10962 -0.05324 0.03735 -0.19391 -0.17939 12 1PZ 0.03073 0.04269 0.22875 0.00992 0.10691 13 4 C 1S 0.24430 0.25828 0.20502 0.09709 0.25347 14 1PX 0.04699 -0.09449 0.03852 0.04092 0.04549 15 1PY -0.05025 -0.01288 -0.04209 -0.09849 -0.17997 16 1PZ -0.11033 0.22343 -0.01759 -0.16540 -0.06190 17 5 C 1S -0.13216 -0.09612 0.13745 -0.23196 -0.18932 18 1PX -0.15860 0.21550 -0.08370 0.11196 0.07976 19 1PY -0.04394 0.11016 0.06662 -0.15644 0.15076 20 1PZ 0.09124 -0.06171 0.12447 -0.15735 0.06715 21 6 H 1S 0.14462 -0.12889 -0.11379 0.16718 -0.05045 22 7 H 1S -0.10406 -0.11229 -0.21294 0.12255 0.08040 23 8 C 1S 0.13953 -0.08592 0.09970 -0.23476 0.21487 24 1PX 0.09631 0.17244 0.08277 -0.06603 -0.15746 25 1PY 0.17007 0.16597 -0.07853 0.21314 -0.01741 26 1PZ 0.03819 0.00585 -0.14138 0.11826 0.08786 27 9 C 1S 0.35692 0.25821 -0.04413 0.22981 -0.22849 28 1PX -0.01831 0.05801 0.02382 0.01111 -0.14639 29 1PY -0.02967 0.02769 -0.04963 0.15083 -0.19082 30 1PZ -0.00110 -0.01477 -0.05577 0.06190 -0.00926 31 10 C 1S -0.34430 0.26686 -0.15440 0.18245 0.19668 32 1PX 0.02561 0.05471 -0.06221 0.11297 0.19229 33 1PY 0.00381 0.04888 0.02783 -0.04976 0.06930 34 1PZ -0.01145 -0.00270 0.06757 -0.10021 -0.07222 35 11 H 1S -0.14333 0.16643 -0.07916 0.10403 0.18411 36 12 H 1S -0.15034 0.11528 -0.12063 0.16473 0.13537 37 13 H 1S 0.14636 0.15921 -0.00999 0.13139 -0.21013 38 14 H 1S 0.15722 0.11116 -0.06635 0.18522 -0.15602 39 15 S 1S -0.21734 -0.00731 0.33792 0.32136 -0.14075 40 1PX -0.08162 -0.04182 0.06312 0.02664 0.02121 41 1PY 0.12362 -0.07124 -0.15108 -0.02292 0.03157 42 1PZ -0.08432 -0.14070 -0.05563 0.14784 0.01517 43 1D 0 -0.01349 -0.00604 -0.00529 0.01009 -0.00384 44 1D+1 -0.00538 -0.02055 -0.01412 0.01430 0.00829 45 1D-1 -0.03020 0.00417 0.03047 0.01157 0.00746 46 1D+2 -0.01430 -0.01938 0.00573 0.00795 -0.00060 47 1D-2 0.01013 -0.01323 -0.01610 0.00288 0.00888 48 16 O 1S -0.03292 0.24655 -0.16072 -0.17595 0.11018 49 1PX 0.16618 -0.16554 -0.25340 -0.01013 -0.05153 50 1PY -0.14518 0.05295 0.23313 -0.01073 -0.10414 51 1PZ -0.00935 -0.02287 0.10504 0.08416 -0.02102 52 17 H 1S 0.13020 0.14226 0.11794 0.08612 0.22392 53 18 H 1S -0.07065 0.16941 -0.15578 -0.09619 -0.21028 54 19 O 1S 0.26462 0.07049 -0.32551 -0.28461 0.10180 55 1PX -0.01748 -0.01590 0.02103 0.00547 0.01506 56 1PY 0.00723 -0.02032 -0.10764 -0.07508 0.07272 57 1PZ -0.00593 -0.03420 0.01741 0.08614 -0.01555 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55686 1 1 C 1S -0.00905 0.06904 0.12736 -0.07229 -0.03174 2 1PX 0.04092 -0.12189 0.06591 0.08607 -0.08245 3 1PY 0.10141 -0.12336 -0.12971 -0.28642 0.02054 4 1PZ -0.31061 0.11046 0.12419 -0.12270 0.32019 5 2 C 1S -0.03928 -0.09297 -0.18190 0.02270 0.02710 6 1PX 0.03835 -0.17847 0.27259 -0.02739 -0.00053 7 1PY -0.25284 -0.00773 -0.00529 0.21213 0.06933 8 1PZ -0.14366 -0.11609 -0.12940 -0.21903 -0.02193 9 3 C 1S -0.00311 0.00699 0.10559 -0.15524 0.04806 10 1PX -0.22745 -0.25635 0.09907 -0.08452 0.06340 11 1PY 0.10796 -0.07932 0.05438 0.33907 0.12040 12 1PZ 0.16840 -0.21647 -0.14352 -0.10932 -0.00445 13 4 C 1S -0.07353 -0.04208 -0.12474 0.08087 -0.01295 14 1PX -0.09430 -0.13069 -0.02523 -0.11196 0.12356 15 1PY 0.35238 -0.07602 0.15403 -0.03448 -0.30895 16 1PZ -0.13273 0.06234 0.12434 0.30441 -0.00199 17 5 C 1S -0.13294 -0.04532 -0.16889 0.09424 -0.01327 18 1PX -0.08600 0.00471 -0.16854 -0.05699 -0.31448 19 1PY 0.06036 0.27540 -0.15169 -0.07027 0.02947 20 1PZ 0.08821 0.03588 -0.02129 -0.17570 0.13298 21 6 H 1S -0.17244 0.06861 0.11854 -0.20885 -0.01398 22 7 H 1S -0.19356 -0.05854 -0.21351 0.02077 0.03603 23 8 C 1S -0.06085 0.09491 0.17941 -0.07950 -0.00304 24 1PX 0.00924 0.14690 -0.11168 -0.22349 -0.07306 25 1PY -0.08489 0.04458 0.11456 -0.00183 -0.20177 26 1PZ -0.04609 -0.18055 0.13671 -0.02720 -0.15698 27 9 C 1S 0.06502 -0.07398 -0.03145 0.03946 0.00610 28 1PX 0.13014 0.04962 -0.21854 -0.09888 0.20039 29 1PY 0.11633 -0.17534 -0.18246 0.22721 0.19779 30 1PZ -0.02267 -0.17642 0.04941 0.10615 -0.07994 31 10 C 1S 0.10177 -0.00690 0.07303 0.00691 0.00781 32 1PX 0.23659 0.03128 0.22965 -0.14667 0.29837 33 1PY 0.11336 0.19703 -0.15281 -0.11138 0.15649 34 1PZ -0.08998 0.04068 -0.26046 -0.05409 -0.14934 35 11 H 1S 0.19881 0.10908 0.03203 -0.11816 0.21823 36 12 H 1S 0.08719 -0.09507 0.26884 0.03723 0.07060 37 13 H 1S 0.13848 0.00261 -0.18868 -0.01810 0.19626 38 14 H 1S 0.03662 -0.19337 -0.02683 0.18970 0.00923 39 15 S 1S -0.06510 0.17145 0.07359 -0.07255 -0.07173 40 1PX 0.06027 -0.04579 0.00038 0.12766 0.17949 41 1PY -0.02617 0.18229 0.01506 0.14670 -0.04728 42 1PZ 0.07941 0.22559 -0.16216 0.16925 -0.04239 43 1D 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0.00000 0.83733 38 14 H 1S 0.00000 0.00000 0.83919 39 15 S 1S 0.00000 0.00000 0.00000 1.85390 40 1PX 0.00000 0.00000 0.00000 0.00000 1.02944 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 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 1PY 0.77189 42 1PZ 0.00000 0.80366 43 1D 0 0.00000 0.00000 0.06432 44 1D+1 0.00000 0.00000 0.00000 0.05043 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.06979 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 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 1D+2 0.08181 47 1D-2 0.00000 0.09764 48 16 O 1S 0.00000 0.00000 1.88041 49 1PX 0.00000 0.00000 0.00000 1.42260 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62656 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 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 1PZ 1.64287 52 17 H 1S 0.00000 0.83579 53 18 H 1S 0.00000 0.00000 0.85036 54 19 O 1S 0.00000 0.00000 0.00000 1.88315 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73718 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 1.40791 57 1PZ 0.00000 1.62460 Gross orbital populations: 1 1 1 C 1S 1.10952 2 1PX 0.99176 3 1PY 0.94930 4 1PZ 1.04495 5 2 C 1S 1.13417 6 1PX 1.09040 7 1PY 1.05870 8 1PZ 1.13048 9 3 C 1S 1.10024 10 1PX 0.81764 11 1PY 0.97517 12 1PZ 0.95051 13 4 C 1S 1.12905 14 1PX 1.03426 15 1PY 1.07423 16 1PZ 1.01294 17 5 C 1S 1.10897 18 1PX 0.97836 19 1PY 0.97741 20 1PZ 0.98106 21 6 H 1S 0.85104 22 7 H 1S 0.82106 23 8 C 1S 1.08589 24 1PX 0.92677 25 1PY 0.95272 26 1PZ 0.94930 27 9 C 1S 1.12049 28 1PX 1.10784 29 1PY 1.04005 30 1PZ 1.08958 31 10 C 1S 1.12109 32 1PX 1.03324 33 1PY 1.12316 34 1PZ 1.03549 35 11 H 1S 0.83925 36 12 H 1S 0.84309 37 13 H 1S 0.83733 38 14 H 1S 0.83919 39 15 S 1S 1.85390 40 1PX 1.02944 41 1PY 0.77189 42 1PZ 0.80366 43 1D 0 0.06432 44 1D+1 0.05043 45 1D-1 0.06979 46 1D+2 0.08181 47 1D-2 0.09764 48 16 O 1S 1.88041 49 1PX 1.42260 50 1PY 1.62656 51 1PZ 1.64287 52 17 H 1S 0.83579 53 18 H 1S 0.85036 54 19 O 1S 1.88315 55 1PX 1.73718 56 1PY 1.40791 57 1PZ 1.62460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250486 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.045796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851043 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821064 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.914681 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.357961 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.312980 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839248 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843090 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.837329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839195 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822884 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572436 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835789 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850358 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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652841 Mulliken charges: 1 1 C -0.095522 2 C -0.413743 3 C 0.156446 4 C -0.250486 5 C -0.045796 6 H 0.148957 7 H 0.178936 8 C 0.085319 9 C -0.357961 10 C -0.312980 11 H 0.160752 12 H 0.156910 13 H 0.162671 14 H 0.160805 15 S 1.177116 16 O -0.572436 17 H 0.164211 18 H 0.149642 19 O -0.652841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054120 2 C -0.234807 3 C 0.305402 4 C -0.086275 5 C -0.045796 8 C 0.085319 9 C -0.034485 10 C 0.004682 15 S 1.177116 16 O -0.572436 19 O -0.652841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7520 Y= -1.5061 Z= 3.4681 Tot= 3.8550 N-N= 3.528827882071D+02 E-N=-6.338403343507D+02 KE=-3.453725379207D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999079 2 O -1.112489 -0.981182 3 O -1.038665 -0.956226 4 O -1.011928 -1.000553 5 O -0.983650 -0.946543 6 O -0.902935 -0.878587 7 O -0.865635 -0.847375 8 O -0.798892 -0.727840 9 O -0.781765 -0.749968 10 O -0.711253 -0.715708 11 O -0.645824 -0.621757 12 O -0.637416 -0.551193 13 O -0.612840 -0.594915 14 O -0.597575 -0.545199 15 O -0.556855 -0.514595 16 O -0.547882 -0.456041 17 O -0.527906 -0.491688 18 O -0.518986 -0.510550 19 O -0.504748 -0.471609 20 O -0.494084 -0.420190 21 O -0.472677 -0.400294 22 O -0.466958 -0.399050 23 O -0.452832 -0.421822 24 O -0.433212 -0.421767 25 O -0.409315 -0.345896 26 O -0.397336 -0.289718 27 O -0.387827 -0.366194 28 O -0.359943 -0.363846 29 O -0.321812 -0.279241 30 V -0.009068 -0.213038 31 V -0.001553 -0.249598 32 V 0.017745 -0.190477 33 V 0.034633 -0.195781 34 V 0.041525 -0.142045 35 V 0.063435 -0.236778 36 V 0.113918 -0.216595 37 V 0.116395 -0.147271 38 V 0.127107 -0.230149 39 V 0.135547 -0.201910 40 V 0.136105 -0.215302 41 V 0.148376 -0.241370 42 V 0.183348 -0.238108 43 V 0.188896 -0.256780 44 V 0.201564 -0.211835 45 V 0.202719 -0.185709 46 V 0.203932 -0.171174 47 V 0.204267 -0.195813 48 V 0.206967 -0.170993 49 V 0.209756 -0.162871 50 V 0.211860 -0.216258 51 V 0.213562 -0.224534 52 V 0.221275 -0.246533 53 V 0.223957 -0.241737 54 V 0.228132 -0.129268 55 V 0.232127 -0.121854 56 V 0.235229 -0.247615 57 V 0.267518 -0.036189 Total kinetic energy from orbitals=-3.453725379207D+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 0.000049536 0.000065187 -0.000012944 2 6 -0.000001409 0.000053251 -0.000031137 3 6 -0.000048908 0.000050632 -0.000034001 4 6 0.000051935 0.000072665 -0.000035527 5 6 0.000093073 0.000109700 -0.000091309 6 1 -0.000010123 0.000010688 0.000000425 7 1 -0.000000301 0.000004362 -0.000004204 8 6 0.000095611 0.000226843 0.000066564 9 6 0.000102446 -0.000250408 0.000107708 10 6 -0.000051876 -0.000032383 0.000112226 11 1 -0.000024015 -0.000041113 0.000010250 12 1 -0.000001702 -0.000000294 0.000011135 13 1 -0.000000021 -0.000034217 0.000021388 14 1 0.000025948 -0.000043741 -0.000007722 15 16 -0.000145361 0.000098948 0.000005653 16 8 -0.000065949 -0.000058242 0.000045862 17 1 0.000006674 0.000018995 -0.000004904 18 1 0.000012042 0.000014086 -0.000013035 19 8 -0.000087601 -0.000264961 -0.000146428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264961 RMS 0.000080493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338353 RMS 0.000100657 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10585 0.11366 0.12622 Eigenvalues --- 0.14127 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58222 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.69245577D-05 EMin= 8.59052907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00599266 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R2 2.53723 -0.00007 0.00000 0.00009 0.00008 2.53731 R3 2.04683 -0.00002 0.00000 -0.00005 -0.00005 2.04678 R4 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R5 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R6 3.55216 0.00027 0.00000 0.00134 0.00134 3.55350 R7 2.86166 -0.00012 0.00000 -0.00012 -0.00012 2.86155 R8 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R9 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R10 2.72939 0.00002 0.00000 -0.00012 -0.00012 2.72927 R11 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R12 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R13 2.51979 -0.00015 0.00000 -0.00026 -0.00026 2.51953 R14 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R15 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R16 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R17 2.04484 -0.00005 0.00000 -0.00013 -0.00013 2.04472 R18 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R19 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21596 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 A1 2.02689 0.00003 0.00000 -0.00016 -0.00017 2.02673 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18518 -0.00001 0.00000 0.00011 0.00011 2.18529 A4 1.98885 0.00003 0.00000 -0.00025 -0.00025 1.98860 A5 1.92820 -0.00016 0.00000 -0.00226 -0.00226 1.92594 A6 1.83005 -0.00013 0.00000 -0.00086 -0.00086 1.82919 A7 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A8 1.92214 0.00001 0.00000 0.00031 0.00031 1.92245 A9 1.80786 0.00029 0.00000 0.00345 0.00345 1.81131 A10 1.89752 -0.00014 0.00000 -0.00076 -0.00076 1.89676 A11 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00228 A12 1.86499 -0.00012 0.00000 -0.00037 -0.00037 1.86462 A13 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99568 A14 1.89059 0.00027 0.00000 0.00154 0.00154 1.89213 A15 1.80308 -0.00003 0.00000 -0.00017 -0.00017 1.80291 A16 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A17 2.19883 0.00000 0.00000 -0.00001 -0.00001 2.19881 A18 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A19 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A20 2.13047 0.00001 0.00000 0.00004 0.00003 2.13050 A21 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A22 1.96167 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A23 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A24 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A25 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A26 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15362 -0.00002 0.00000 -0.00010 -0.00010 2.15353 A29 2.15654 0.00001 0.00000 0.00003 0.00003 2.15657 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 1.69112 -0.00008 0.00000 -0.00002 -0.00002 1.69110 A32 1.86503 0.00034 0.00000 0.00239 0.00239 1.86742 A33 1.94585 -0.00015 0.00000 -0.00082 -0.00082 1.94503 A34 2.03541 0.00006 0.00000 -0.00008 -0.00008 2.03533 D1 -3.12404 0.00003 0.00000 0.00076 0.00076 -3.12328 D2 -0.88120 -0.00012 0.00000 -0.00147 -0.00147 -0.88267 D3 1.05614 0.00008 0.00000 0.00110 0.00110 1.05725 D4 0.01293 0.00003 0.00000 -0.00018 -0.00018 0.01274 D5 2.25576 -0.00013 0.00000 -0.00241 -0.00241 2.25335 D6 -2.09008 0.00008 0.00000 0.00016 0.00016 -2.08992 D7 -0.03336 -0.00002 0.00000 -0.00136 -0.00136 -0.03472 D8 3.13466 -0.00001 0.00000 -0.00076 -0.00076 3.13390 D9 3.11320 -0.00001 0.00000 -0.00034 -0.00034 3.11286 D10 -0.00196 0.00000 0.00000 0.00026 0.00026 -0.00171 D11 0.85613 0.00014 0.00000 0.00527 0.00527 0.86140 D12 -2.30819 0.00017 0.00000 0.01258 0.01258 -2.29560 D13 3.10781 0.00002 0.00000 0.00297 0.00297 3.11078 D14 -0.05650 0.00006 0.00000 0.01028 0.01028 -0.04622 D15 -1.09556 0.00021 0.00000 0.00546 0.00546 -1.09010 D16 2.02331 0.00024 0.00000 0.01277 0.01278 2.03609 D17 -0.93977 -0.00003 0.00000 -0.00019 -0.00019 -0.93996 D18 -2.94644 0.00007 0.00000 0.00005 0.00005 -2.94639 D19 -3.08643 0.00000 0.00000 0.00047 0.00047 -3.08597 D20 1.19008 0.00010 0.00000 0.00071 0.00071 1.19079 D21 1.08265 -0.00014 0.00000 -0.00161 -0.00161 1.08104 D22 -0.92402 -0.00005 0.00000 -0.00137 -0.00137 -0.92539 D23 0.92731 0.00011 0.00000 0.00135 0.00135 0.92866 D24 -2.23874 0.00010 0.00000 0.00079 0.00079 -2.23795 D25 -3.09673 0.00001 0.00000 0.00058 0.00057 -3.09615 D26 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D27 -1.10971 -0.00008 0.00000 0.00013 0.00013 -1.10958 D28 2.00743 -0.00009 0.00000 -0.00043 -0.00043 2.00700 D29 -0.89168 -0.00004 0.00000 0.00262 0.00262 -0.88906 D30 2.25445 -0.00009 0.00000 -0.00317 -0.00317 2.25128 D31 3.12873 0.00004 0.00000 0.00336 0.00336 3.13209 D32 -0.00832 0.00000 0.00000 -0.00243 -0.00243 -0.01075 D33 1.12886 -0.00011 0.00000 0.00261 0.00261 1.13147 D34 -2.00819 -0.00015 0.00000 -0.00318 -0.00318 -2.01137 D35 1.03904 0.00006 0.00000 0.00071 0.00071 1.03975 D36 -1.00256 0.00014 0.00000 0.00100 0.00100 -1.00155 D37 -3.12563 0.00002 0.00000 0.00044 0.00044 -3.12519 D38 0.02182 -0.00007 0.00000 -0.00546 -0.00546 0.01636 D39 -3.09640 -0.00011 0.00000 -0.01298 -0.01298 -3.10938 D40 -3.12451 -0.00003 0.00000 0.00058 0.00058 -3.12393 D41 0.04047 -0.00007 0.00000 -0.00695 -0.00695 0.03351 D42 3.13683 0.00004 0.00000 0.00367 0.00367 3.14050 D43 0.00784 0.00002 0.00000 0.00310 0.00310 0.01095 D44 0.00040 -0.00001 0.00000 -0.00292 -0.00292 -0.00252 D45 -3.12859 -0.00003 0.00000 -0.00348 -0.00348 -3.13207 D46 -3.11208 -0.00005 0.00000 -0.00498 -0.00498 -3.11706 D47 0.00994 0.00000 0.00000 -0.00329 -0.00329 0.00666 D48 0.00386 0.00000 0.00000 0.00327 0.00327 0.00713 D49 3.12588 0.00005 0.00000 0.00497 0.00497 3.13085 D50 -0.05813 -0.00001 0.00000 -0.00058 -0.00058 -0.05871 D51 1.88260 0.00029 0.00000 0.00183 0.00183 1.88443 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018217 0.001800 NO RMS Displacement 0.005992 0.001200 NO Predicted change in Energy=-8.471978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119739 -1.253594 1.565621 2 6 0 -0.422187 0.169304 1.232460 3 6 0 0.675913 -1.240716 -0.710180 4 6 0 0.461025 -1.977394 0.595244 5 6 0 1.432202 0.053848 -0.422233 6 1 0 1.113936 -1.854791 -1.522321 7 1 0 -0.882261 0.735655 2.061575 8 6 0 0.801007 0.846468 0.662347 9 6 0 1.231783 2.034708 1.093159 10 6 0 2.533026 0.394706 -1.092779 11 1 0 3.084877 1.306717 -0.907155 12 1 0 2.960345 -0.204827 -1.884322 13 1 0 2.092243 2.541415 0.679939 14 1 0 0.748740 2.596775 1.878657 15 16 0 -1.605602 0.080190 -0.226172 16 8 0 -0.632364 -0.901154 -1.219118 17 1 0 0.753294 -3.014126 0.665897 18 1 0 -0.373028 -1.621355 2.552395 19 8 0 -1.723006 1.428976 -0.761999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492351 0.000000 3 C 2.410912 2.639665 0.000000 4 C 1.342686 2.407160 1.514266 0.000000 5 C 2.840685 2.487991 1.526690 2.470705 0.000000 6 H 3.379169 3.747727 1.108389 2.219326 2.225846 7 H 2.187355 1.104469 3.743871 3.363804 3.462788 8 C 2.464536 1.509894 2.501162 2.845045 1.484240 9 C 3.586470 2.496949 3.780136 4.115696 2.502077 10 C 4.101359 3.767071 2.503969 3.573439 1.333278 11 H 4.789508 4.262764 3.511599 4.463988 2.129828 12 H 4.742250 4.614740 2.769532 3.941679 2.130689 13 H 4.481003 3.500649 4.271175 4.804964 2.799719 14 H 3.959494 2.771508 4.629657 4.759512 3.496812 15 S 2.682777 1.880431 2.680367 3.029740 3.044239 16 O 2.853379 2.683336 1.444267 2.376068 2.410287 17 H 2.161288 3.440491 2.246009 1.079457 3.325268 18 H 1.083109 2.225108 3.448123 2.157046 3.861809 19 O 3.896724 2.693839 3.589534 4.267957 3.458577 6 7 8 9 10 6 H 0.000000 7 H 4.851755 0.000000 8 C 3.488194 2.191690 0.000000 9 C 4.688585 2.663559 1.335322 0.000000 10 C 2.694172 4.661585 2.506879 3.026741 0.000000 11 H 3.776000 4.987750 2.809134 2.822266 1.082017 12 H 2.502529 5.587506 3.500498 4.107169 1.081010 13 H 5.013349 3.743976 2.130833 1.080692 2.818719 14 H 5.613953 2.481409 2.132069 1.079934 4.106363 15 S 3.580509 2.487296 2.677389 3.689381 4.240067 16 O 2.012690 3.674852 2.940857 4.176237 3.422704 17 H 2.502483 4.322478 3.860890 5.089424 4.228537 18 H 4.343831 2.460837 3.322768 4.251068 5.079069 19 O 4.405617 3.026568 2.956132 3.541087 4.392372 11 12 13 14 15 11 H 0.000000 12 H 1.804198 0.000000 13 H 2.242469 3.856278 0.000000 14 H 3.857789 5.186539 1.801386 0.000000 15 S 4.895784 4.866063 4.533511 4.038122 0.000000 16 O 4.334731 3.719532 4.783428 4.872286 1.701814 17 H 5.155625 4.389402 5.714632 5.740473 3.991863 18 H 5.700807 5.727336 5.187707 4.416436 3.483522 19 O 4.811627 5.085538 4.227627 3.800835 1.456063 16 17 18 19 16 O 0.000000 17 H 3.152456 0.000000 18 H 3.848409 2.601401 0.000000 19 O 2.613038 5.283191 4.702357 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 -0.339930 -0.998402 1.699253 2 6 0 -0.463812 0.389931 1.166060 3 6 0 0.477694 -1.396941 -0.533493 4 6 0 0.160014 -1.913936 0.853877 5 6 0 1.381932 -0.173659 -0.404192 6 1 0 0.847427 -2.165656 -1.241238 7 1 0 -0.861412 1.116701 1.896520 8 6 0 0.838952 0.831413 0.543421 9 6 0 1.405558 2.008613 0.819540 10 6 0 2.523637 -0.062309 -1.083706 11 1 0 3.179774 0.794828 -1.009140 12 1 0 2.884269 -0.812590 -1.773347 13 1 0 2.325813 2.347322 0.365335 14 1 0 0.985145 2.727817 1.506749 15 16 0 -1.632348 0.239315 -0.299497 16 8 0 -0.773804 -0.979046 -1.120880 17 1 0 0.323634 -2.957969 1.073994 18 1 0 -0.647325 -1.192532 2.719521 19 8 0 -1.579200 1.504644 -1.017994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589918 1.1216340 0.9667486 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 352.8244685781 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002498 -0.002416 0.001589 Ang= 0.44 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) = -0.323537369740E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 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 0.000093887 -0.000113936 -0.000000165 2 6 -0.000140917 0.000209769 -0.000240068 3 6 -0.000061817 0.000082871 -0.000118719 4 6 -0.000031729 -0.000036323 0.000048047 5 6 0.000008841 -0.000115023 0.000072678 6 1 0.000004367 0.000010590 -0.000020028 7 1 -0.000053222 0.000039403 -0.000082617 8 6 -0.000048073 0.000001733 0.000073380 9 6 0.000117870 -0.000049754 0.000149665 10 6 0.000036510 0.000002680 -0.000017535 11 1 -0.000018393 0.000020565 -0.000028543 12 1 -0.000010684 0.000010786 -0.000026247 13 1 -0.000017453 0.000018087 -0.000017409 14 1 -0.000014434 0.000013710 -0.000029253 15 16 0.000008059 0.000153932 0.000230053 16 8 0.000072146 -0.000002653 0.000020205 17 1 0.000008723 0.000000423 0.000005840 18 1 0.000001047 -0.000010279 -0.000007930 19 8 0.000045272 -0.000236580 -0.000011356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240068 RMS 0.000083411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218620 RMS 0.000049512 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= -1.05D-05 DEPred=-8.47D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3069D-02 Trust test= 1.24D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00634 0.01204 0.01257 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07707 0.08236 0.10414 0.11293 0.12083 Eigenvalues --- 0.13431 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18318 0.20707 0.22687 Eigenvalues --- 0.24997 0.25029 0.28306 0.28585 0.29780 Eigenvalues --- 0.31330 0.32101 0.32773 0.33196 0.34131 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37470 0.51661 0.58388 0.59009 Eigenvalues --- 0.93066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.58060617D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31511 -0.31511 Iteration 1 RMS(Cart)= 0.00481183 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R5 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R6 3.55350 -0.00018 0.00042 -0.00114 -0.00072 3.55278 R7 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R8 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R9 2.09455 0.00001 -0.00001 0.00004 0.00003 2.09459 R10 2.72927 -0.00008 -0.00004 -0.00040 -0.00043 2.72883 R11 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R12 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R13 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R14 2.52339 0.00004 -0.00012 0.00013 0.00002 2.52341 R15 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R16 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 R17 2.04472 0.00000 -0.00004 0.00002 -0.00002 2.04470 R18 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R19 3.21596 0.00003 -0.00011 -0.00009 -0.00019 3.21577 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00001 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.98860 0.00006 -0.00008 0.00073 0.00065 1.98925 A5 1.92594 -0.00006 -0.00071 -0.00111 -0.00182 1.92412 A6 1.82919 -0.00006 -0.00027 -0.00017 -0.00044 1.82875 A7 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A8 1.92245 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A9 1.81131 0.00013 0.00109 0.00154 0.00263 1.81393 A10 1.89676 -0.00003 -0.00024 0.00005 -0.00019 1.89658 A11 2.00228 0.00002 0.00000 0.00033 0.00032 2.00261 A12 1.86462 -0.00005 -0.00012 -0.00035 -0.00046 1.86416 A13 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99561 A14 1.89213 0.00006 0.00048 0.00009 0.00057 1.89270 A15 1.80291 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A16 2.00663 -0.00002 0.00003 -0.00009 -0.00005 2.00658 A17 2.19881 0.00001 0.00000 0.00002 0.00001 2.19882 A18 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A19 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A20 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A21 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A22 1.96160 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A23 2.13958 0.00000 0.00007 0.00004 0.00012 2.13970 A24 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A25 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A26 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A27 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A28 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A29 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 1.69110 0.00002 -0.00001 0.00022 0.00022 1.69131 A32 1.86742 0.00006 0.00075 0.00037 0.00112 1.86854 A33 1.94503 -0.00010 -0.00026 -0.00114 -0.00140 1.94363 A34 2.03533 0.00002 -0.00003 -0.00004 -0.00007 2.03527 D1 -3.12328 -0.00002 0.00024 -0.00044 -0.00020 -3.12348 D2 -0.88267 -0.00005 -0.00046 -0.00079 -0.00125 -0.88392 D3 1.05725 0.00003 0.00035 0.00043 0.00077 1.05802 D4 0.01274 -0.00001 -0.00006 -0.00059 -0.00065 0.01209 D5 2.25335 -0.00004 -0.00076 -0.00094 -0.00170 2.25165 D6 -2.08992 0.00004 0.00005 0.00028 0.00033 -2.08959 D7 -0.03472 0.00000 -0.00043 -0.00067 -0.00110 -0.03581 D8 3.13390 0.00001 -0.00024 -0.00040 -0.00064 3.13326 D9 3.11286 -0.00001 -0.00011 -0.00051 -0.00062 3.11224 D10 -0.00171 -0.00001 0.00008 -0.00024 -0.00016 -0.00187 D11 0.86140 0.00005 0.00166 0.00317 0.00483 0.86623 D12 -2.29560 0.00003 0.00396 0.00395 0.00791 -2.28769 D13 3.11078 0.00007 0.00094 0.00323 0.00416 3.11495 D14 -0.04622 0.00005 0.00324 0.00401 0.00725 -0.03897 D15 -1.09010 0.00009 0.00172 0.00305 0.00477 -1.08532 D16 2.03609 0.00007 0.00403 0.00383 0.00786 2.04394 D17 -0.93996 -0.00002 -0.00006 0.00041 0.00035 -0.93961 D18 -2.94639 0.00007 0.00002 0.00145 0.00147 -2.94491 D19 -3.08597 -0.00003 0.00015 0.00016 0.00030 -3.08566 D20 1.19079 0.00005 0.00022 0.00120 0.00143 1.19222 D21 1.08104 -0.00006 -0.00051 -0.00025 -0.00076 1.08027 D22 -0.92539 0.00002 -0.00043 0.00080 0.00036 -0.92503 D23 0.92866 0.00003 0.00043 0.00025 0.00068 0.92933 D24 -2.23795 0.00002 0.00025 0.00000 0.00025 -2.23770 D25 -3.09615 0.00001 0.00018 0.00050 0.00068 -3.09547 D26 0.02043 0.00000 0.00001 0.00026 0.00026 0.02069 D27 -1.10958 -0.00001 0.00004 0.00031 0.00035 -1.10923 D28 2.00700 -0.00001 -0.00013 0.00006 -0.00008 2.00693 D29 -0.88906 -0.00003 0.00083 0.00212 0.00295 -0.88612 D30 2.25128 0.00001 -0.00100 0.00444 0.00344 2.25472 D31 3.13209 -0.00002 0.00106 0.00166 0.00272 3.13481 D32 -0.01075 0.00001 -0.00077 0.00398 0.00322 -0.00753 D33 1.13147 -0.00006 0.00082 0.00179 0.00261 1.13408 D34 -2.01137 -0.00003 -0.00100 0.00411 0.00310 -2.00827 D35 1.03975 0.00002 0.00022 0.00083 0.00106 1.04080 D36 -1.00155 0.00005 0.00032 0.00091 0.00123 -1.00032 D37 -3.12519 0.00002 0.00014 0.00099 0.00113 -3.12407 D38 0.01636 -0.00005 -0.00172 -0.00373 -0.00545 0.01091 D39 -3.10938 -0.00003 -0.00409 -0.00453 -0.00862 -3.11800 D40 -3.12393 -0.00008 0.00018 -0.00614 -0.00596 -3.12990 D41 0.03351 -0.00006 -0.00219 -0.00695 -0.00914 0.02438 D42 3.14050 -0.00005 0.00116 -0.00284 -0.00168 3.13881 D43 0.01095 0.00000 0.00098 -0.00022 0.00076 0.01171 D44 -0.00252 -0.00001 -0.00092 -0.00020 -0.00112 -0.00364 D45 -3.13207 0.00004 -0.00110 0.00242 0.00132 -3.13074 D46 -3.11706 0.00004 -0.00157 0.00078 -0.00079 -3.11785 D47 0.00666 -0.00002 -0.00104 -0.00181 -0.00285 0.00381 D48 0.00713 0.00001 0.00103 0.00166 0.00269 0.00982 D49 3.13085 -0.00004 0.00157 -0.00093 0.00063 3.13148 D50 -0.05871 0.00002 -0.00018 -0.00087 -0.00105 -0.05976 D51 1.88443 0.00007 0.00058 -0.00068 -0.00011 1.88432 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015565 0.001800 NO RMS Displacement 0.004812 0.001200 NO Predicted change in Energy=-2.618541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120927 -1.251341 1.565955 2 6 0 -0.424138 0.171082 1.230189 3 6 0 0.676659 -1.241296 -0.709295 4 6 0 0.461886 -1.976013 0.597412 5 6 0 1.431395 0.054539 -0.422926 6 1 0 1.115762 -1.856026 -1.520383 7 1 0 -0.886101 0.738773 2.057280 8 6 0 0.801147 0.846545 0.662819 9 6 0 1.236402 2.031222 1.098937 10 6 0 2.530083 0.397203 -1.096106 11 1 0 3.080042 1.310811 -0.912789 12 1 0 2.956098 -0.201279 -1.889166 13 1 0 2.098923 2.536408 0.688176 14 1 0 0.754258 2.592537 1.885486 15 16 0 -1.606148 0.077999 -0.228843 16 8 0 -0.631812 -0.904788 -1.219106 17 1 0 0.755459 -3.012234 0.670118 18 1 0 -0.374920 -1.617866 2.552991 19 8 0 -1.723865 1.424532 -0.769734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492636 0.000000 3 C 2.411017 2.639728 0.000000 4 C 1.342719 2.407377 1.514404 0.000000 5 C 2.840892 2.487845 1.526703 2.470664 0.000000 6 H 3.379426 3.747814 1.108408 2.219686 2.225825 7 H 2.188024 1.104428 3.743905 3.364275 3.462713 8 C 2.463128 1.509795 2.501454 2.843626 1.484361 9 C 3.582690 2.496946 3.780528 4.112096 2.502272 10 C 4.102696 3.766989 2.503893 3.574576 1.333307 11 H 4.791137 4.262701 3.511539 4.465272 2.129841 12 H 4.744320 4.614654 2.769399 3.943837 2.130733 13 H 4.477195 3.500626 4.271628 4.801049 2.799967 14 H 3.955180 2.771547 4.630030 4.755656 3.496957 15 S 2.682224 1.880050 2.680034 3.029593 3.043827 16 O 2.852660 2.683221 1.444037 2.375593 2.410609 17 H 2.161323 3.440731 2.246155 1.079456 3.325167 18 H 1.083094 2.225435 3.448207 2.157035 3.862097 19 O 3.896812 2.694461 3.587869 4.267353 3.457284 6 7 8 9 10 6 H 0.000000 7 H 4.851815 0.000000 8 C 3.488445 2.191561 0.000000 9 C 4.688933 2.663430 1.335330 0.000000 10 C 2.693948 4.661633 2.506980 3.026854 0.000000 11 H 3.775768 4.987868 2.809172 2.822241 1.082007 12 H 2.502204 5.587542 3.500626 4.107332 1.081025 13 H 5.013763 3.743835 2.130846 1.080686 2.818822 14 H 5.614298 2.481276 2.132041 1.079905 4.106450 15 S 3.580129 2.486252 2.679701 3.695696 4.238213 16 O 2.012371 3.674325 2.943159 4.181352 3.421680 17 H 2.502984 4.323076 3.859056 5.084451 4.230023 18 H 4.344102 2.461866 3.321024 4.245760 5.080891 19 O 4.403296 3.027229 2.960061 3.552912 4.388393 11 12 13 14 15 11 H 0.000000 12 H 1.804187 0.000000 13 H 2.242269 3.856471 0.000000 14 H 3.857776 5.186666 1.801340 0.000000 15 S 4.893668 4.862999 4.540072 4.045344 0.000000 16 O 4.333656 3.717123 4.789204 4.877598 1.701711 17 H 5.157325 4.392518 5.708997 5.735030 3.991849 18 H 5.703117 5.730197 5.182222 4.410000 3.482884 19 O 4.807382 5.079217 4.239750 3.815170 1.455875 16 17 18 19 16 O 0.000000 17 H 3.151986 0.000000 18 H 3.847491 2.601389 0.000000 19 O 2.611560 5.282529 4.702801 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 -0.341390 -0.990521 1.702561 2 6 0 -0.460293 0.396790 1.164793 3 6 0 0.470048 -1.399966 -0.530582 4 6 0 0.153599 -1.910888 0.859468 5 6 0 1.379513 -0.179914 -0.407434 6 1 0 0.835005 -2.172393 -1.236792 7 1 0 -0.853982 1.128090 1.892784 8 6 0 0.844970 0.828977 0.541107 9 6 0 1.422265 2.000408 0.819650 10 6 0 2.518174 -0.073915 -1.092944 11 1 0 3.177235 0.781440 -1.024054 12 1 0 2.872042 -0.826222 -1.783903 13 1 0 2.344921 2.332214 0.365235 14 1 0 1.008091 2.722220 1.507867 15 16 0 -1.632416 0.245582 -0.297346 16 8 0 -0.781350 -0.979735 -1.115947 17 1 0 0.313756 -2.954744 1.082940 18 1 0 -0.647725 -1.180008 2.724004 19 8 0 -1.575152 1.506518 -1.022834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589679 1.1201739 0.9673055 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 352.8110196327 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001176 -0.001056 0.002343 Ang= 0.32 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) = -0.323570917132E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9991 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 0.000075579 -0.000089490 0.000001793 2 6 -0.000129295 0.000044414 -0.000183846 3 6 0.000017106 0.000009758 -0.000002426 4 6 -0.000071344 -0.000021437 0.000041259 5 6 -0.000006235 -0.000047215 0.000050409 6 1 0.000025306 -0.000007546 0.000012027 7 1 -0.000034851 0.000012679 -0.000020464 8 6 0.000043808 -0.000009681 0.000023394 9 6 -0.000015301 0.000014498 -0.000022848 10 6 -0.000089436 0.000075787 -0.000103655 11 1 0.000019123 -0.000000985 0.000015072 12 1 0.000019608 -0.000019983 0.000018347 13 1 0.000015512 -0.000010046 0.000020354 14 1 0.000007370 -0.000001635 0.000005777 15 16 0.000008977 0.000077612 0.000225350 16 8 0.000062473 0.000001113 -0.000073518 17 1 0.000006057 0.000005764 0.000004559 18 1 0.000001435 0.000007872 -0.000007336 19 8 0.000044108 -0.000041479 -0.000004248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225350 RMS 0.000056501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184069 RMS 0.000026894 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= -3.35D-06 DEPred=-2.62D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2058D-02 Trust test= 1.28D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00382 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02971 Eigenvalues --- 0.03283 0.04952 0.05274 0.05325 0.06997 Eigenvalues --- 0.07797 0.08418 0.10458 0.11242 0.12612 Eigenvalues --- 0.13496 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18468 0.20727 0.23239 Eigenvalues --- 0.24998 0.25030 0.28357 0.28667 0.29797 Eigenvalues --- 0.31377 0.32232 0.32773 0.33206 0.34090 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37426 0.51627 0.58391 0.59008 Eigenvalues --- 0.92967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.56391132D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38907 -0.38680 -0.00227 Iteration 1 RMS(Cart)= 0.00390248 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00008 0.00021 0.00012 0.00033 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R5 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R6 3.55278 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R7 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R8 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R9 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R10 2.72883 -0.00001 -0.00017 -0.00004 -0.00021 2.72863 R11 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R12 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R13 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R14 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R15 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R16 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R17 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R18 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R19 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R20 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.98925 0.00001 0.00025 0.00001 0.00026 1.98951 A5 1.92412 -0.00001 -0.00071 -0.00044 -0.00115 1.92297 A6 1.82875 0.00002 -0.00017 0.00028 0.00011 1.82887 A7 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A8 1.92160 -0.00003 -0.00033 -0.00029 -0.00062 1.92097 A9 1.81393 0.00001 0.00103 0.00043 0.00146 1.81539 A10 1.89658 0.00002 -0.00007 0.00051 0.00043 1.89701 A11 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00259 A12 1.86416 0.00000 -0.00018 -0.00007 -0.00025 1.86391 A13 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A14 1.89270 -0.00004 0.00023 -0.00054 -0.00031 1.89239 A15 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A16 2.00658 -0.00001 -0.00002 0.00003 0.00000 2.00658 A17 2.19882 0.00000 0.00000 -0.00002 -0.00001 2.19881 A18 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A19 1.96079 0.00001 0.00008 0.00011 0.00019 1.96098 A20 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A21 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A22 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A23 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A24 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A25 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A26 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 1.69131 0.00001 0.00008 0.00012 0.00021 1.69152 A32 1.86854 -0.00002 0.00044 -0.00004 0.00040 1.86894 A33 1.94363 -0.00003 -0.00055 -0.00054 -0.00109 1.94253 A34 2.03527 -0.00002 -0.00003 -0.00025 -0.00028 2.03499 D1 -3.12348 -0.00001 -0.00008 -0.00018 -0.00026 -3.12373 D2 -0.88392 -0.00001 -0.00049 -0.00046 -0.00095 -0.88487 D3 1.05802 0.00001 0.00030 -0.00001 0.00029 1.05831 D4 0.01209 0.00000 -0.00025 -0.00036 -0.00061 0.01148 D5 2.25165 0.00000 -0.00067 -0.00064 -0.00131 2.25035 D6 -2.08959 0.00001 0.00013 -0.00019 -0.00007 -2.08966 D7 -0.03581 0.00002 -0.00043 -0.00012 -0.00055 -0.03637 D8 3.13326 0.00000 -0.00025 -0.00040 -0.00065 3.13262 D9 3.11224 0.00001 -0.00024 0.00007 -0.00017 3.11207 D10 -0.00187 0.00000 -0.00006 -0.00020 -0.00027 -0.00213 D11 0.86623 0.00001 0.00189 0.00208 0.00397 0.87019 D12 -2.28769 0.00000 0.00311 0.00216 0.00526 -2.28243 D13 3.11495 0.00002 0.00163 0.00177 0.00340 3.11835 D14 -0.03897 0.00001 0.00284 0.00185 0.00469 -0.03428 D15 -1.08532 -0.00001 0.00187 0.00172 0.00359 -1.08173 D16 2.04394 -0.00002 0.00309 0.00180 0.00489 2.04883 D17 -0.93961 0.00000 0.00013 0.00044 0.00057 -0.93904 D18 -2.94491 0.00003 0.00057 0.00099 0.00156 -2.94335 D19 -3.08566 -0.00001 0.00012 0.00042 0.00053 -3.08513 D20 1.19222 0.00002 0.00056 0.00097 0.00152 1.19374 D21 1.08027 0.00000 -0.00030 0.00024 -0.00006 1.08021 D22 -0.92503 0.00003 0.00014 0.00079 0.00093 -0.92410 D23 0.92933 -0.00002 0.00027 -0.00042 -0.00016 0.92918 D24 -2.23770 -0.00001 0.00010 -0.00017 -0.00007 -2.23777 D25 -3.09547 -0.00001 0.00027 -0.00022 0.00005 -3.09542 D26 0.02069 0.00000 0.00010 0.00004 0.00014 0.02083 D27 -1.10923 0.00001 0.00014 -0.00001 0.00013 -1.10910 D28 2.00693 0.00002 -0.00003 0.00024 0.00021 2.00714 D29 -0.88612 0.00002 0.00115 0.00201 0.00317 -0.88295 D30 2.25472 0.00003 0.00133 0.00313 0.00446 2.25918 D31 3.13481 0.00001 0.00107 0.00184 0.00290 3.13772 D32 -0.00753 0.00002 0.00125 0.00295 0.00420 -0.00334 D33 1.13408 0.00001 0.00102 0.00191 0.00293 1.13701 D34 -2.00827 0.00003 0.00120 0.00302 0.00422 -2.00405 D35 1.04080 0.00000 0.00041 0.00055 0.00097 1.04177 D36 -1.00032 -0.00002 0.00048 0.00027 0.00075 -0.99957 D37 -3.12407 0.00000 0.00044 0.00049 0.00093 -3.12313 D38 0.01091 -0.00003 -0.00213 -0.00273 -0.00487 0.00604 D39 -3.11800 -0.00002 -0.00338 -0.00281 -0.00620 -3.12420 D40 -3.12990 -0.00004 -0.00232 -0.00390 -0.00622 -3.13611 D41 0.02438 -0.00003 -0.00357 -0.00398 -0.00755 0.01683 D42 3.13881 0.00001 -0.00065 0.00044 -0.00021 3.13861 D43 0.01171 -0.00003 0.00030 -0.00207 -0.00176 0.00994 D44 -0.00364 0.00002 -0.00044 0.00171 0.00127 -0.00237 D45 -3.13074 -0.00002 0.00051 -0.00080 -0.00029 -3.13104 D46 -3.11785 -0.00002 -0.00032 -0.00136 -0.00168 -3.11953 D47 0.00381 0.00001 -0.00112 0.00059 -0.00053 0.00328 D48 0.00982 -0.00003 0.00105 -0.00127 -0.00022 0.00960 D49 3.13148 0.00000 0.00026 0.00068 0.00093 3.13241 D50 -0.05976 0.00002 -0.00041 -0.00071 -0.00112 -0.06088 D51 1.88432 -0.00001 -0.00004 -0.00085 -0.00089 1.88343 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012305 0.001800 NO RMS Displacement 0.003903 0.001200 NO Predicted change in Energy=-9.687849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122156 -1.249961 1.566395 2 6 0 -0.425634 0.172090 1.228515 3 6 0 0.677583 -1.242123 -0.708176 4 6 0 0.462210 -1.975357 0.599405 5 6 0 1.430670 0.055026 -0.423422 6 1 0 1.117971 -1.857565 -1.518045 7 1 0 -0.889166 0.740713 2.054087 8 6 0 0.801317 0.846336 0.663340 9 6 0 1.239438 2.028660 1.102894 10 6 0 2.526684 0.400030 -1.099749 11 1 0 3.075397 1.314677 -0.917828 12 1 0 2.952323 -0.198100 -1.893293 13 1 0 2.104114 2.532216 0.694687 14 1 0 0.758352 2.589114 1.890681 15 16 0 -1.605817 0.076953 -0.231184 16 8 0 -0.630756 -0.907504 -1.219262 17 1 0 0.756714 -3.011182 0.673802 18 1 0 -0.376920 -1.615364 2.553619 19 8 0 -1.722118 1.422147 -0.775450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492813 0.000000 3 C 2.411082 2.639670 0.000000 4 C 1.342667 2.407401 1.514525 0.000000 5 C 2.841414 2.487663 1.526702 2.471143 0.000000 6 H 3.379477 3.747773 1.108422 2.219795 2.225754 7 H 2.188363 1.104430 3.743854 3.364426 3.462638 8 C 2.462270 1.509781 2.501604 2.842716 1.484355 9 C 3.580241 2.497018 3.780698 4.109713 2.502288 10 C 4.104528 3.766823 2.503831 3.576541 1.333302 11 H 4.793024 4.262571 3.511508 4.467110 2.129856 12 H 4.746396 4.614468 2.769283 3.946245 2.130732 13 H 4.474484 3.500684 4.271843 4.798244 2.800030 14 H 3.952082 2.771695 4.630222 4.752841 3.496954 15 S 2.682022 1.879522 2.679813 3.029619 3.042645 16 O 2.852339 2.683135 1.443928 2.375381 2.410249 17 H 2.161258 3.440767 2.246262 1.079445 3.325620 18 H 1.083067 2.225593 3.448273 2.157008 3.862687 19 O 3.896701 2.694325 3.586283 4.266679 3.454420 6 7 8 9 10 6 H 0.000000 7 H 4.851781 0.000000 8 C 3.488522 2.191591 0.000000 9 C 4.689011 2.663556 1.335308 0.000000 10 C 2.693730 4.661629 2.506903 3.026727 0.000000 11 H 3.775566 4.987933 2.809070 2.822027 1.082016 12 H 2.501896 5.587506 3.500578 4.107259 1.081037 13 H 5.013864 3.743952 2.130834 1.080678 2.818649 14 H 5.614418 2.481452 2.132015 1.079889 4.106307 15 S 3.580138 2.485283 2.680749 3.699243 4.235133 16 O 2.012443 3.673992 2.944653 4.184626 3.419555 17 H 2.503104 4.323289 3.857790 5.081059 4.232570 18 H 4.344169 2.462322 3.319844 4.242184 5.083289 19 O 4.401597 3.027283 2.961317 3.559051 4.382033 11 12 13 14 15 11 H 0.000000 12 H 1.804210 0.000000 13 H 2.241874 3.856388 0.000000 14 H 3.857540 5.186572 1.801309 0.000000 15 S 4.890522 4.859516 4.544132 4.050007 0.000000 16 O 4.331803 3.714300 4.793161 4.881363 1.701822 17 H 5.159713 4.395919 5.704839 5.730979 3.992133 18 H 5.705661 5.733020 5.178182 4.405220 3.482707 19 O 4.800830 5.071999 4.246599 3.823976 1.455781 16 17 18 19 16 O 0.000000 17 H 3.151860 0.000000 18 H 3.847093 2.601374 0.000000 19 O 2.610616 5.281983 4.703055 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 -0.344646 -0.986290 1.704245 2 6 0 -0.458403 0.400719 1.164101 3 6 0 0.463826 -1.402453 -0.528802 4 6 0 0.146558 -1.909829 0.862491 5 6 0 1.377412 -0.185139 -0.409118 6 1 0 0.825577 -2.177427 -1.233890 7 1 0 -0.849293 1.134913 1.890689 8 6 0 0.849413 0.825791 0.540907 9 6 0 1.434791 1.992551 0.822069 10 6 0 2.513288 -0.082241 -1.099691 11 1 0 3.175143 0.771182 -1.033537 12 1 0 2.862564 -0.836027 -1.791394 13 1 0 2.360212 2.318583 0.369117 14 1 0 1.025676 2.715627 1.511956 15 16 0 -1.631588 0.251871 -0.296749 16 8 0 -0.786580 -0.978920 -1.113640 17 1 0 0.303339 -2.953800 1.087757 18 1 0 -0.651075 -1.172836 2.726173 19 8 0 -1.568441 1.510318 -1.025873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584478 1.1197013 0.9681609 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 352.8159956977 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000412 -0.000465 0.002105 Ang= 0.25 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) = -0.323582975749E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9991 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 0.000032140 -0.000027970 0.000037520 2 6 -0.000091474 -0.000026682 -0.000077946 3 6 0.000035043 -0.000027690 0.000052958 4 6 -0.000020420 -0.000012971 -0.000026903 5 6 -0.000015371 -0.000027071 0.000015159 6 1 0.000017723 -0.000011813 0.000024415 7 1 -0.000009270 0.000004031 0.000018918 8 6 0.000027870 0.000011232 -0.000021314 9 6 0.000008344 0.000001497 0.000016982 10 6 0.000005718 0.000013098 -0.000021561 11 1 -0.000006424 0.000018124 -0.000013848 12 1 -0.000003545 0.000000432 -0.000007535 13 1 -0.000000331 0.000003587 -0.000000932 14 1 -0.000009379 0.000011563 -0.000008283 15 16 0.000001846 0.000002034 0.000131018 16 8 0.000020878 -0.000018185 -0.000098666 17 1 -0.000001778 -0.000002272 -0.000005696 18 1 -0.000003380 0.000010483 -0.000000084 19 8 0.000011809 0.000078573 -0.000014203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131018 RMS 0.000033735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085299 RMS 0.000021465 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= -1.21D-06 DEPred=-9.69D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8848D-02 Trust test= 1.24D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00269 0.01207 0.01291 0.01377 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03585 0.04958 0.05272 0.05337 0.06942 Eigenvalues --- 0.07972 0.08376 0.10616 0.11392 0.12936 Eigenvalues --- 0.14067 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18217 0.20717 0.22097 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31230 0.32371 0.32781 0.33253 0.33744 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51920 0.58386 0.59046 Eigenvalues --- 0.94220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.26744752D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37476 -0.25425 -0.27372 0.15321 Iteration 1 RMS(Cart)= 0.00240938 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00004 0.00023 -0.00008 0.00014 2.82115 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R4 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R5 2.85307 0.00003 -0.00005 0.00018 0.00013 2.85320 R6 3.55178 -0.00009 -0.00067 0.00005 -0.00061 3.55117 R7 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R8 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R9 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R10 2.72863 0.00004 -0.00011 0.00018 0.00007 2.72870 R11 2.03985 0.00000 0.00000 0.00000 -0.00001 2.03985 R12 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R13 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R14 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R15 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R16 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R17 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R18 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R19 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R20 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 A1 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A5 1.92297 0.00001 -0.00031 -0.00015 -0.00045 1.92251 A6 1.82887 0.00004 0.00012 0.00026 0.00038 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.92097 -0.00001 -0.00038 0.00023 -0.00016 1.92082 A9 1.81539 -0.00003 0.00034 -0.00001 0.00033 1.81572 A10 1.89701 0.00003 0.00026 0.00033 0.00058 1.89759 A11 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A12 1.86391 0.00002 -0.00009 0.00008 -0.00001 1.86389 A13 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A14 1.89239 -0.00005 -0.00028 -0.00029 -0.00057 1.89181 A15 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A16 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A17 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A18 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A19 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A20 2.13026 0.00000 -0.00005 0.00003 -0.00003 2.13023 A21 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A22 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A23 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A24 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A25 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A26 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 1.97301 0.00000 -0.00001 0.00002 0.00000 1.97302 A31 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A32 1.86894 -0.00003 -0.00008 0.00008 -0.00001 1.86893 A33 1.94253 0.00001 -0.00045 0.00005 -0.00040 1.94214 A34 2.03499 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 D1 -3.12373 0.00000 -0.00024 0.00009 -0.00015 -3.12388 D2 -0.88487 0.00001 -0.00028 -0.00027 -0.00055 -0.88542 D3 1.05831 -0.00001 0.00003 -0.00021 -0.00018 1.05813 D4 0.01148 0.00000 -0.00028 0.00017 -0.00010 0.01138 D5 2.25035 0.00001 -0.00032 -0.00019 -0.00051 2.24983 D6 -2.08966 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D7 -0.03637 0.00001 -0.00013 0.00013 0.00000 -0.03636 D8 3.13262 0.00001 -0.00020 0.00015 -0.00006 3.13256 D9 3.11207 0.00001 -0.00009 0.00004 -0.00004 3.11203 D10 -0.00213 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D11 0.87019 -0.00001 0.00126 0.00084 0.00210 0.87229 D12 -2.28243 -0.00001 0.00100 0.00103 0.00203 -2.28040 D13 3.11835 -0.00001 0.00132 0.00033 0.00166 3.12000 D14 -0.03428 -0.00001 0.00106 0.00053 0.00158 -0.03269 D15 -1.08173 -0.00004 0.00108 0.00060 0.00169 -1.08004 D16 2.04883 -0.00004 0.00082 0.00079 0.00161 2.05045 D17 -0.93904 0.00001 0.00029 0.00029 0.00057 -0.93846 D18 -2.94335 0.00000 0.00075 0.00019 0.00095 -2.94240 D19 -3.08513 0.00000 0.00016 0.00033 0.00050 -3.08463 D20 1.19374 0.00000 0.00063 0.00024 0.00087 1.19462 D21 1.08021 0.00002 0.00013 0.00023 0.00036 1.08058 D22 -0.92410 0.00001 0.00060 0.00013 0.00074 -0.92336 D23 0.92918 -0.00002 -0.00018 -0.00033 -0.00051 0.92867 D24 -2.23777 -0.00001 -0.00012 -0.00034 -0.00045 -2.23822 D25 -3.09542 -0.00001 0.00001 -0.00034 -0.00033 -3.09574 D26 0.02083 0.00000 0.00008 -0.00035 -0.00027 0.02056 D27 -1.10910 0.00001 0.00007 -0.00019 -0.00012 -1.10923 D28 2.00714 0.00002 0.00014 -0.00020 -0.00007 2.00707 D29 -0.88295 0.00002 0.00114 0.00092 0.00206 -0.88089 D30 2.25918 0.00002 0.00257 0.00141 0.00398 2.26316 D31 3.13772 0.00001 0.00090 0.00108 0.00199 3.13970 D32 -0.00334 0.00002 0.00233 0.00157 0.00391 0.00057 D33 1.13701 0.00003 0.00101 0.00103 0.00204 1.13905 D34 -2.00405 0.00004 0.00244 0.00152 0.00396 -2.00008 D35 1.04177 -0.00001 0.00038 0.00026 0.00064 1.04241 D36 -0.99957 -0.00003 0.00028 -0.00002 0.00026 -0.99931 D37 -3.12313 -0.00001 0.00042 0.00005 0.00047 -3.12266 D38 0.00604 -0.00001 -0.00164 -0.00113 -0.00278 0.00327 D39 -3.12420 -0.00001 -0.00137 -0.00133 -0.00270 -3.12690 D40 -3.13611 -0.00002 -0.00314 -0.00164 -0.00478 -3.14089 D41 0.01683 -0.00002 -0.00287 -0.00184 -0.00470 0.01213 D42 3.13861 -0.00002 -0.00084 -0.00088 -0.00173 3.13688 D43 0.00994 0.00000 -0.00105 -0.00008 -0.00112 0.00882 D44 -0.00237 -0.00001 0.00079 -0.00033 0.00046 -0.00191 D45 -3.13104 0.00001 0.00058 0.00048 0.00106 -3.12998 D46 -3.11953 0.00000 0.00004 -0.00024 -0.00020 -3.11974 D47 0.00328 -0.00001 -0.00004 -0.00041 -0.00045 0.00283 D48 0.00960 0.00000 -0.00026 -0.00003 -0.00029 0.00931 D49 3.13241 -0.00001 -0.00034 -0.00020 -0.00053 3.13188 D50 -0.06088 0.00000 -0.00046 -0.00034 -0.00080 -0.06168 D51 1.88343 -0.00003 -0.00063 -0.00022 -0.00085 1.88258 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007561 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-3.362866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123144 -1.249623 1.566845 2 6 0 -0.426304 0.172310 1.227846 3 6 0 0.678516 -1.242968 -0.707081 4 6 0 0.462023 -1.975493 0.600719 5 6 0 1.430731 0.054890 -0.423163 6 1 0 1.119889 -1.859001 -1.515956 7 1 0 -0.890678 0.741362 2.052707 8 6 0 0.801774 0.845848 0.664098 9 6 0 1.240957 2.027232 1.105111 10 6 0 2.524591 0.401799 -1.102034 11 1 0 3.071787 1.317713 -0.921829 12 1 0 2.949471 -0.195669 -1.896496 13 1 0 2.106538 2.530157 0.698051 14 1 0 0.759818 2.587618 1.892911 15 16 0 -1.604811 0.077089 -0.232783 16 8 0 -0.629432 -0.908760 -1.219540 17 1 0 0.756518 -3.011262 0.675879 18 1 0 -0.378818 -1.614393 2.554050 19 8 0 -1.719222 1.421956 -0.778318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.411108 2.639618 0.000000 4 C 1.342648 2.407378 1.514531 0.000000 5 C 2.841903 2.487609 1.526720 2.471676 0.000000 6 H 3.379368 3.747717 1.108415 2.219610 2.225713 7 H 2.188423 1.104472 3.743844 3.364427 3.462675 8 C 2.461996 1.509848 2.501695 2.842431 1.484365 9 C 3.579351 2.497111 3.780819 4.108888 2.502352 10 C 4.106167 3.766801 2.503845 3.578418 1.333320 11 H 4.795028 4.262592 3.511545 4.469253 2.129895 12 H 4.748317 4.614410 2.769256 3.948576 2.130742 13 H 4.473592 3.500774 4.272016 4.797373 2.800140 14 H 3.950995 2.771806 4.630330 4.751886 3.497003 15 S 2.682194 1.879198 2.679757 3.029789 3.041588 16 O 2.852447 2.683221 1.443966 2.375402 2.409795 17 H 2.161248 3.440765 2.246225 1.079442 3.326221 18 H 1.083052 2.225618 3.448317 2.157060 3.863259 19 O 3.896741 2.694058 3.585533 4.266407 3.452131 6 7 8 9 10 6 H 0.000000 7 H 4.851765 0.000000 8 C 3.488558 2.191699 0.000000 9 C 4.689078 2.663695 1.335306 0.000000 10 C 2.693648 4.661734 2.506891 3.026753 0.000000 11 H 3.775500 4.988103 2.809053 2.822028 1.082032 12 H 2.501770 5.587574 3.500572 4.107305 1.081046 13 H 5.013981 3.744087 2.130836 1.080677 2.818684 14 H 5.614485 2.481599 2.132018 1.079887 4.106327 15 S 3.580359 2.484896 2.680865 3.700191 4.232375 16 O 2.012695 3.674065 2.945351 4.185978 3.417490 17 H 2.502775 4.323320 3.857394 5.079896 4.235097 18 H 4.344065 2.462301 3.319413 4.240817 5.085447 19 O 4.401061 3.027276 2.961061 3.560382 4.376695 11 12 13 14 15 11 H 0.000000 12 H 1.804234 0.000000 13 H 2.241816 3.856467 0.000000 14 H 3.857541 5.186605 1.801291 0.000000 15 S 4.887177 4.856319 4.545119 4.051271 0.000000 16 O 4.329531 3.711511 4.794668 4.882830 1.702044 17 H 5.162670 4.399286 5.703540 5.729628 3.992425 18 H 5.708385 5.735647 5.176778 4.403464 3.482902 19 O 4.794291 5.065938 4.247848 3.826208 1.455804 16 17 18 19 16 O 0.000000 17 H 3.151822 0.000000 18 H 3.847169 2.601492 0.000000 19 O 2.610471 5.281799 4.703273 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 -0.347960 -0.985642 1.704472 2 6 0 -0.458075 0.401649 1.164085 3 6 0 0.460479 -1.403876 -0.528228 4 6 0 0.141360 -1.910379 0.862966 5 6 0 1.376416 -0.188254 -0.409082 6 1 0 0.820934 -2.179922 -1.232790 7 1 0 -0.847645 1.136839 1.890439 8 6 0 0.851625 0.823132 0.542250 9 6 0 1.440965 1.987387 0.825497 10 6 0 2.510458 -0.086038 -1.102800 11 1 0 3.173164 0.766869 -1.038279 12 1 0 2.856943 -0.839685 -1.796071 13 1 0 2.367868 2.310764 0.373678 14 1 0 1.033841 2.711039 1.515957 15 16 0 -1.630450 0.256185 -0.297340 16 8 0 -0.788699 -0.977489 -1.113708 17 1 0 0.295567 -2.954710 1.088325 18 1 0 -0.655349 -1.171265 2.726263 19 8 0 -1.562517 1.514143 -1.026923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576694 1.1198736 0.9688644 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 352.8225152836 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000189 0.000033 0.001284 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) = -0.323587820208E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000005230 0.000001442 0.000018272 2 6 -0.000019300 -0.000030470 -0.000001091 3 6 0.000035786 -0.000025289 0.000061578 4 6 0.000000193 0.000008105 -0.000031202 5 6 -0.000018229 -0.000000364 -0.000014654 6 1 0.000004067 -0.000004483 0.000011270 7 1 0.000006529 0.000000007 0.000015230 8 6 0.000009289 0.000011235 -0.000029146 9 6 -0.000008676 -0.000000581 0.000002606 10 6 -0.000012538 0.000013554 -0.000017561 11 1 0.000001206 0.000001340 0.000001789 12 1 0.000004593 -0.000006075 0.000005418 13 1 0.000003618 -0.000000955 0.000002404 14 1 -0.000002037 0.000003085 0.000000206 15 16 0.000001871 -0.000038150 0.000035889 16 8 0.000003723 -0.000012414 -0.000047363 17 1 -0.000003320 -0.000006056 -0.000003833 18 1 0.000000871 0.000005198 0.000001427 19 8 -0.000002418 0.000080869 -0.000011241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080869 RMS 0.000020194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079109 RMS 0.000013214 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= -4.84D-07 DEPred=-3.36D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02966 Eigenvalues --- 0.03755 0.04961 0.05280 0.05393 0.06936 Eigenvalues --- 0.08023 0.08233 0.10621 0.11450 0.12232 Eigenvalues --- 0.13615 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20633 0.21728 Eigenvalues --- 0.25011 0.25048 0.28146 0.28693 0.29757 Eigenvalues --- 0.31309 0.32190 0.32782 0.33179 0.33619 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37611 0.51872 0.58402 0.59070 Eigenvalues --- 0.94166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.23847589D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54137 -0.55759 -0.17228 0.23545 -0.04695 Iteration 1 RMS(Cart)= 0.00077727 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R5 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R8 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R9 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R10 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R11 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R12 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R13 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R14 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R15 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R16 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R17 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R18 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R19 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A4 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A5 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A9 1.81572 -0.00003 -0.00018 -0.00008 -0.00025 1.81547 A10 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A11 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A12 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A13 1.99542 0.00000 -0.00003 0.00001 -0.00002 1.99541 A14 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A15 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A16 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A17 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A18 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A19 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A20 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A21 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A22 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A23 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A24 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A32 1.86893 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A33 1.94214 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D2 -0.88542 0.00001 -0.00012 0.00011 -0.00001 -0.88543 D3 1.05813 -0.00001 -0.00019 0.00004 -0.00016 1.05798 D4 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D5 2.24983 0.00001 -0.00005 0.00004 -0.00001 2.24982 D6 -2.08979 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 D7 -0.03636 0.00001 0.00015 -0.00010 0.00006 -0.03631 D8 3.13256 0.00000 0.00006 0.00010 0.00016 3.13272 D9 3.11203 0.00001 0.00008 -0.00002 0.00006 3.11210 D10 -0.00223 0.00000 -0.00001 0.00018 0.00017 -0.00206 D11 0.87229 -0.00001 0.00041 0.00006 0.00047 0.87277 D12 -2.28040 0.00000 0.00011 0.00033 0.00044 -2.27996 D13 3.12000 -0.00001 0.00020 0.00011 0.00031 3.12031 D14 -0.03269 0.00000 -0.00010 0.00038 0.00028 -0.03242 D15 -1.08004 -0.00002 0.00021 0.00009 0.00030 -1.07974 D16 2.05045 -0.00002 -0.00009 0.00036 0.00027 2.05072 D17 -0.93846 0.00001 0.00023 0.00008 0.00030 -0.93816 D18 -2.94240 -0.00001 0.00021 0.00001 0.00023 -2.94218 D19 -3.08463 0.00000 0.00023 0.00000 0.00022 -3.08441 D20 1.19462 -0.00001 0.00021 -0.00006 0.00015 1.19476 D21 1.08058 0.00002 0.00026 0.00009 0.00035 1.08093 D22 -0.92336 0.00000 0.00025 0.00003 0.00028 -0.92309 D23 0.92867 -0.00001 -0.00034 -0.00004 -0.00037 0.92829 D24 -2.23822 -0.00001 -0.00026 -0.00022 -0.00047 -2.23869 D25 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09592 D26 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D27 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D28 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D29 -0.88089 0.00001 0.00063 0.00020 0.00083 -0.88006 D30 2.26316 0.00001 0.00128 0.00007 0.00135 2.26452 D31 3.13970 0.00001 0.00067 0.00006 0.00074 3.14044 D32 0.00057 0.00000 0.00133 -0.00007 0.00126 0.00183 D33 1.13905 0.00002 0.00069 0.00020 0.00089 1.13994 D34 -2.00008 0.00002 0.00134 0.00006 0.00141 -1.99868 D35 1.04241 0.00000 0.00016 0.00010 0.00026 1.04267 D36 -0.99931 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D37 -3.12266 0.00000 0.00005 0.00009 0.00014 -3.12253 D38 0.00327 0.00000 -0.00065 -0.00021 -0.00086 0.00241 D39 -3.12690 -0.00001 -0.00035 -0.00048 -0.00083 -3.12773 D40 -3.14089 0.00000 -0.00133 -0.00007 -0.00141 3.14089 D41 0.01213 0.00000 -0.00103 -0.00034 -0.00137 0.01076 D42 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D43 0.00882 0.00000 -0.00058 -0.00008 -0.00066 0.00816 D44 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D45 -3.12998 -0.00001 0.00017 -0.00023 -0.00007 -3.13004 D46 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D47 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D48 0.00931 0.00000 -0.00050 0.00030 -0.00021 0.00911 D49 3.13188 0.00000 -0.00019 -0.00003 -0.00022 3.13166 D50 -0.06168 0.00000 -0.00024 -0.00011 -0.00036 -0.06203 D51 1.88258 -0.00002 -0.00034 -0.00017 -0.00051 1.88207 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002776 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-7.305922D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123489 -1.249662 1.567028 2 6 0 -0.426430 0.172240 1.227749 3 6 0 0.678913 -1.243330 -0.706624 4 6 0 0.461905 -1.975654 0.601134 5 6 0 1.430706 0.054853 -0.423153 6 1 0 1.120648 -1.859614 -1.515094 7 1 0 -0.890901 0.741378 2.052531 8 6 0 0.801863 0.845687 0.664261 9 6 0 1.241187 2.026881 1.105640 10 6 0 2.523828 0.402414 -1.102889 11 1 0 3.070523 1.318741 -0.923234 12 1 0 2.948674 -0.195026 -1.897396 13 1 0 2.106989 2.529705 0.698916 14 1 0 0.759958 2.587220 1.893425 15 16 0 -1.604263 0.077376 -0.233352 16 8 0 -0.628845 -0.909084 -1.219709 17 1 0 0.756187 -3.011485 0.676422 18 1 0 -0.379495 -1.614242 2.554213 19 8 0 -1.717753 1.422408 -0.778855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 C 2.842200 2.487611 1.526705 2.471983 0.000000 6 H 3.379260 3.747675 1.108404 2.219421 2.225681 7 H 2.188349 1.104498 3.743837 3.364357 3.462684 8 C 2.462062 1.509885 2.501687 2.842450 1.484362 9 C 3.579239 2.497108 3.780838 4.108783 2.502402 10 C 4.106836 3.766812 2.503839 3.579166 1.333325 11 H 4.795812 4.262613 3.511542 4.470081 2.129905 12 H 4.748966 4.614405 2.769241 3.949342 2.130742 13 H 4.473506 3.500787 4.272088 4.797303 2.800230 14 H 3.950782 2.771781 4.630328 4.751702 3.497044 15 S 2.682367 1.879124 2.679766 3.029909 3.040981 16 O 2.852592 2.683334 1.444025 2.375452 2.409445 17 H 2.161257 3.440734 2.246142 1.079452 3.326630 18 H 1.083048 2.225585 3.448313 2.157103 3.863601 19 O 3.896768 2.693862 3.585441 4.266392 3.451017 6 7 8 9 10 6 H 0.000000 7 H 4.851745 0.000000 8 C 3.488533 2.191717 0.000000 9 C 4.689096 2.663629 1.335305 0.000000 10 C 2.693621 4.661753 2.506885 3.026823 0.000000 11 H 3.775480 4.988127 2.809046 2.822103 1.082038 12 H 2.501736 5.587585 3.500566 4.107384 1.081050 13 H 5.014063 3.744026 2.130838 1.080679 2.818798 14 H 5.614484 2.481488 2.132027 1.079892 4.106399 15 S 3.580493 2.484964 2.680570 3.700007 4.231179 16 O 2.012830 3.674269 2.945419 4.186187 3.416580 17 H 2.502475 4.323258 3.857461 5.079821 4.236178 18 H 4.343950 2.462147 3.319454 4.240608 5.086313 19 O 4.401163 3.027248 2.960347 3.559780 4.374516 11 12 13 14 15 11 H 0.000000 12 H 1.804253 0.000000 13 H 2.241920 3.856608 0.000000 14 H 3.857632 5.186684 1.801291 0.000000 15 S 4.885750 4.855150 4.544934 4.051178 0.000000 16 O 4.328560 3.710496 4.794912 4.883085 1.702188 17 H 5.163904 4.400451 5.703503 5.729451 3.992553 18 H 5.709436 5.736524 5.176584 4.403099 3.483124 19 O 4.791574 5.063869 4.247183 3.825823 1.455872 16 17 18 19 16 O 0.000000 17 H 3.151779 0.000000 18 H 3.847325 2.601570 0.000000 19 O 2.610734 5.281819 4.703352 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 -0.349390 -0.986060 1.704308 2 6 0 -0.458298 0.401428 1.164211 3 6 0 0.459722 -1.404292 -0.528135 4 6 0 0.139618 -1.910895 0.862731 5 6 0 1.376086 -0.189021 -0.408879 6 1 0 0.820064 -2.180525 -1.232531 7 1 0 -0.847546 1.136665 1.890730 8 6 0 0.851957 0.822208 0.542979 9 6 0 1.442154 1.985799 0.827167 10 6 0 2.509637 -0.086664 -1.103386 11 1 0 3.172470 0.766167 -1.039051 12 1 0 2.855671 -0.840231 -1.796976 13 1 0 2.369530 2.308660 0.375943 14 1 0 1.035338 2.709403 1.517867 15 16 0 -1.629880 0.257546 -0.297911 16 8 0 -0.788904 -0.976904 -1.114206 17 1 0 0.292879 -2.955437 1.087807 18 1 0 -0.657327 -1.171672 2.725932 19 8 0 -1.560085 1.515805 -1.026935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201250 0.9691566 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 352.8268342625 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000127 0.000363 Ang= -0.05 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) = -0.323588813517E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 -0.000003581 0.000006915 0.000001651 2 6 0.000001834 -0.000008545 0.000015742 3 6 0.000015694 -0.000003761 0.000016729 4 6 -0.000001572 0.000006289 -0.000008072 5 6 0.000002549 0.000003426 0.000000983 6 1 0.000000807 -0.000001385 -0.000002716 7 1 0.000002374 -0.000000545 0.000000812 8 6 0.000008684 0.000005657 -0.000013516 9 6 -0.000003820 -0.000002402 -0.000000970 10 6 0.000002485 -0.000000405 0.000005060 11 1 -0.000003259 0.000001179 -0.000002007 12 1 -0.000000897 -0.000000002 -0.000000042 13 1 0.000000699 -0.000000660 0.000000241 14 1 0.000001477 -0.000001284 0.000001368 15 16 -0.000001381 -0.000027742 -0.000014135 16 8 -0.000019213 0.000001582 0.000000351 17 1 -0.000000969 -0.000003415 0.000001076 18 1 0.000000839 -0.000000528 -0.000000471 19 8 -0.000002752 0.000025625 -0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027742 RMS 0.000007796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024670 RMS 0.000003941 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= -9.93D-08 DEPred=-7.31D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.08D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01196 0.01228 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02899 0.02955 0.02994 Eigenvalues --- 0.03857 0.04961 0.05280 0.05323 0.07016 Eigenvalues --- 0.07154 0.08247 0.10000 0.11240 0.11815 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17898 0.20684 0.22396 Eigenvalues --- 0.24956 0.25056 0.28109 0.28697 0.29815 Eigenvalues --- 0.31376 0.31934 0.32793 0.33195 0.33899 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37637 0.51681 0.58424 0.59220 Eigenvalues --- 0.91289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.08503589D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09900 -0.09192 -0.03486 0.03175 -0.00399 Iteration 1 RMS(Cart)= 0.00008288 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R5 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R8 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R9 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R10 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R11 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R12 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R13 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R14 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A5 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A9 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A10 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A11 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A12 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A13 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A14 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A15 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A16 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A17 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A18 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A19 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A20 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A21 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A22 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A23 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A24 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A32 1.86875 -0.00001 -0.00003 -0.00004 -0.00006 1.86868 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D2 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D3 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D4 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D5 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D6 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D7 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D8 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D9 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D10 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 D11 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D12 -2.27996 0.00000 -0.00006 0.00011 0.00006 -2.27990 D13 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D14 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D15 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D16 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D17 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D18 -2.94218 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D19 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D20 1.19476 0.00000 -0.00002 -0.00004 -0.00005 1.19471 D21 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D22 -0.92309 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D23 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D24 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D25 -3.09592 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D26 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D27 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D28 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D29 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D30 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D31 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D32 0.00183 0.00000 0.00005 0.00006 0.00011 0.00194 D33 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D34 -1.99868 0.00000 0.00006 0.00007 0.00013 -1.99854 D35 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D36 -0.99934 0.00000 -0.00002 0.00000 -0.00002 -0.99935 D37 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D38 0.00241 0.00000 0.00001 -0.00003 -0.00002 0.00238 D39 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D40 3.14089 0.00000 -0.00002 -0.00009 -0.00011 3.14078 D41 0.01076 0.00000 0.00000 -0.00018 -0.00018 0.01058 D42 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D43 0.00816 0.00000 -0.00002 -0.00003 -0.00006 0.00810 D44 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D45 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D46 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D47 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D48 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D49 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88207 -0.00001 -0.00003 -0.00004 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.090810D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,18) 1.083 -DE/DX = 0.0 ! ! R4 R(2,7) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5267 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1084 -DE/DX = 0.0 ! ! R10 R(3,16) 1.444 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0795 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4844 -DE/DX = 0.0 ! ! R13 R(5,10) 1.3333 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3353 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0807 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0799 -DE/DX = 0.0 ! ! R17 R(10,11) 1.082 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0811 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7022 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,18) 118.6726 -DE/DX = 0.0 ! ! A3 A(4,1,18) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,7) 113.9799 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.1547 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.8221 -DE/DX = 0.0 ! ! A7 A(7,2,8) 113.0138 -DE/DX = 0.0 ! ! A8 A(7,2,15) 110.0632 -DE/DX = 0.0 ! ! A9 A(8,2,15) 104.0188 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.7476 -DE/DX = 0.0 ! ! A11 A(4,3,6) 114.7141 -DE/DX = 0.0 ! ! A12 A(4,3,16) 106.7967 -DE/DX = 0.0 ! ! A13 A(5,3,6) 114.3285 -DE/DX = 0.0 ! ! A14 A(5,3,16) 108.3675 -DE/DX = 0.0 ! ! A15 A(6,3,16) 103.3239 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9744 -DE/DX = 0.0 ! ! A17 A(1,4,17) 125.9837 -DE/DX = 0.0 ! ! A18 A(3,4,17) 119.0238 -DE/DX = 0.0 ! ! A19 A(3,5,8) 112.3607 -DE/DX = 0.0 ! ! A20 A(3,5,10) 122.0535 -DE/DX = 0.0 ! ! A21 A(8,5,10) 125.5855 -DE/DX = 0.0 ! ! A22 A(2,8,5) 112.3586 -DE/DX = 0.0 ! ! A23 A(2,8,9) 122.6044 -DE/DX = 0.0 ! ! A24 A(5,8,9) 125.0336 -DE/DX = 0.0 ! ! A25 A(8,9,13) 123.4198 -DE/DX = 0.0 ! ! A26 A(8,9,14) 123.6087 -DE/DX = 0.0 ! ! A27 A(13,9,14) 112.9636 -DE/DX = 0.0 ! ! A28 A(5,10,11) 123.3897 -DE/DX = 0.0 ! ! A29 A(5,10,12) 123.5601 -DE/DX = 0.0 ! ! A30 A(11,10,12) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,15,16) 96.9288 -DE/DX = 0.0 ! ! A32 A(2,15,19) 107.0712 -DE/DX = 0.0 ! ! A33 A(16,15,19) 111.2817 -DE/DX = 0.0 ! ! A34 A(3,16,15) 116.5649 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -178.9784 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -50.7314 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 60.6176 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 0.6584 -DE/DX = 0.0 ! ! D5 D(18,1,2,8) 128.9054 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 179.4919 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) 178.3099 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,8,5) 50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -130.6322 -DE/DX = 0.0 ! ! D13 D(7,2,8,5) 178.7807 -DE/DX = 0.0 ! ! D14 D(7,2,8,9) -1.8573 -DE/DX = 0.0 ! ! D15 D(15,2,8,5) -61.8646 -DE/DX = 0.0 ! ! D16 D(15,2,8,9) 117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,15,16) -53.7526 -DE/DX = 0.0 ! ! D18 D(1,2,15,19) -168.5742 -DE/DX = 0.0 ! ! D19 D(7,2,15,16) -176.7235 -DE/DX = 0.0 ! ! D20 D(7,2,15,19) 68.4549 -DE/DX = 0.0 ! ! D21 D(8,2,15,16) 61.9326 -DE/DX = 0.0 ! ! D22 D(8,2,15,19) -52.889 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 53.1872 -DE/DX = 0.0 ! ! D24 D(5,3,4,17) -128.2675 -DE/DX = 0.0 ! ! D25 D(6,3,4,1) -177.3834 -DE/DX = 0.0 ! ! D26 D(6,3,4,17) 1.1618 -DE/DX = 0.0 ! ! D27 D(16,3,4,1) -63.5596 -DE/DX = 0.0 ! ! D28 D(16,3,4,17) 114.9857 -DE/DX = 0.0 ! ! D29 D(4,3,5,8) -50.4236 -DE/DX = 0.0 ! ! D30 D(4,3,5,10) 129.7473 -DE/DX = 0.0 ! ! D31 D(6,3,5,8) 179.934 -DE/DX = 0.0 ! ! D32 D(6,3,5,10) 0.1048 -DE/DX = 0.0 ! ! D33 D(16,3,5,8) 65.3135 -DE/DX = 0.0 ! ! D34 D(16,3,5,10) -114.5157 -DE/DX = 0.0 ! ! D35 D(4,3,16,15) 59.7407 -DE/DX = 0.0 ! ! D36 D(5,3,16,15) -57.2579 -DE/DX = 0.0 ! ! D37 D(6,3,16,15) -178.9075 -DE/DX = 0.0 ! ! D38 D(3,5,8,2) 0.1379 -DE/DX = 0.0 ! ! D39 D(3,5,8,9) -179.2057 -DE/DX = 0.0 ! ! D40 D(10,5,8,2) 179.9598 -DE/DX = 0.0 ! ! D41 D(10,5,8,9) 0.6163 -DE/DX = 0.0 ! ! D42 D(3,5,10,11) 179.7087 -DE/DX = 0.0 ! ! D43 D(3,5,10,12) 0.4675 -DE/DX = 0.0 ! ! D44 D(8,5,10,11) -0.097 -DE/DX = 0.0 ! ! D45 D(8,5,10,12) -179.3382 -DE/DX = 0.0 ! ! D46 D(2,8,9,13) -178.7576 -DE/DX = 0.0 ! ! D47 D(2,8,9,14) 0.1517 -DE/DX = 0.0 ! ! D48 D(5,8,9,13) 0.5217 -DE/DX = 0.0 ! ! D49 D(5,8,9,14) 179.431 -DE/DX = 0.0 ! ! D50 D(2,15,16,3) -3.5541 -DE/DX = 0.0 ! ! D51 D(19,15,16,3) 107.8348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123489 -1.249662 1.567028 2 6 0 -0.426430 0.172240 1.227749 3 6 0 0.678913 -1.243330 -0.706624 4 6 0 0.461905 -1.975654 0.601134 5 6 0 1.430706 0.054853 -0.423153 6 1 0 1.120648 -1.859614 -1.515094 7 1 0 -0.890901 0.741378 2.052531 8 6 0 0.801863 0.845687 0.664261 9 6 0 1.241187 2.026881 1.105640 10 6 0 2.523828 0.402414 -1.102889 11 1 0 3.070523 1.318741 -0.923234 12 1 0 2.948674 -0.195026 -1.897396 13 1 0 2.106989 2.529705 0.698916 14 1 0 0.759958 2.587220 1.893425 15 16 0 -1.604263 0.077376 -0.233352 16 8 0 -0.628845 -0.909084 -1.219709 17 1 0 0.756187 -3.011485 0.676422 18 1 0 -0.379495 -1.614242 2.554213 19 8 0 -1.717753 1.422408 -0.778855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 C 2.842200 2.487611 1.526705 2.471983 0.000000 6 H 3.379260 3.747675 1.108404 2.219421 2.225681 7 H 2.188349 1.104498 3.743837 3.364357 3.462684 8 C 2.462062 1.509885 2.501687 2.842450 1.484362 9 C 3.579239 2.497108 3.780838 4.108783 2.502402 10 C 4.106836 3.766812 2.503839 3.579166 1.333325 11 H 4.795812 4.262613 3.511542 4.470081 2.129905 12 H 4.748966 4.614405 2.769241 3.949342 2.130742 13 H 4.473506 3.500787 4.272088 4.797303 2.800230 14 H 3.950782 2.771781 4.630328 4.751702 3.497044 15 S 2.682367 1.879124 2.679766 3.029909 3.040981 16 O 2.852592 2.683334 1.444025 2.375452 2.409445 17 H 2.161257 3.440734 2.246142 1.079452 3.326630 18 H 1.083048 2.225585 3.448313 2.157103 3.863601 19 O 3.896768 2.693862 3.585441 4.266392 3.451017 6 7 8 9 10 6 H 0.000000 7 H 4.851745 0.000000 8 C 3.488533 2.191717 0.000000 9 C 4.689096 2.663629 1.335305 0.000000 10 C 2.693621 4.661753 2.506885 3.026823 0.000000 11 H 3.775480 4.988127 2.809046 2.822103 1.082038 12 H 2.501736 5.587585 3.500566 4.107384 1.081050 13 H 5.014063 3.744026 2.130838 1.080679 2.818798 14 H 5.614484 2.481488 2.132027 1.079892 4.106399 15 S 3.580493 2.484964 2.680570 3.700007 4.231179 16 O 2.012830 3.674269 2.945419 4.186187 3.416580 17 H 2.502475 4.323258 3.857461 5.079821 4.236178 18 H 4.343950 2.462147 3.319454 4.240608 5.086313 19 O 4.401163 3.027248 2.960347 3.559780 4.374516 11 12 13 14 15 11 H 0.000000 12 H 1.804253 0.000000 13 H 2.241920 3.856608 0.000000 14 H 3.857632 5.186684 1.801291 0.000000 15 S 4.885750 4.855150 4.544934 4.051178 0.000000 16 O 4.328560 3.710496 4.794912 4.883085 1.702188 17 H 5.163904 4.400451 5.703503 5.729451 3.992553 18 H 5.709436 5.736524 5.176584 4.403099 3.483124 19 O 4.791574 5.063869 4.247183 3.825823 1.455872 16 17 18 19 16 O 0.000000 17 H 3.151779 0.000000 18 H 3.847325 2.601570 0.000000 19 O 2.610734 5.281819 4.703352 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 -0.349390 -0.986060 1.704308 2 6 0 -0.458298 0.401428 1.164211 3 6 0 0.459722 -1.404292 -0.528135 4 6 0 0.139618 -1.910895 0.862731 5 6 0 1.376086 -0.189021 -0.408879 6 1 0 0.820064 -2.180525 -1.232531 7 1 0 -0.847546 1.136665 1.890730 8 6 0 0.851957 0.822208 0.542979 9 6 0 1.442154 1.985799 0.827167 10 6 0 2.509637 -0.086664 -1.103386 11 1 0 3.172470 0.766167 -1.039051 12 1 0 2.855671 -0.840231 -1.796976 13 1 0 2.369530 2.308660 0.375943 14 1 0 1.035338 2.709403 1.517867 15 16 0 -1.629880 0.257546 -0.297911 16 8 0 -0.788904 -0.976904 -1.114206 17 1 0 0.292879 -2.955437 1.087807 18 1 0 -0.657327 -1.171672 2.725932 19 8 0 -1.560085 1.515805 -1.026935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201250 0.9691566 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 2 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 3 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 4 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 10 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 11 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 12 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 13 4 C 1S 0.17475 -0.27807 0.00474 0.27672 -0.30049 14 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 15 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 16 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 17 5 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 18 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 19 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 20 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 21 6 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 22 7 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 23 8 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 24 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 25 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 26 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 27 9 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 28 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 29 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 30 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 31 10 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 32 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 33 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 34 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 35 11 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 36 12 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 37 13 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 38 14 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 39 15 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 40 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 41 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 42 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 43 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 44 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 45 1D-1 -0.03232 -0.04494 0.01442 -0.00069 0.03590 46 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 47 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 48 16 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 49 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 50 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 51 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 52 17 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 53 18 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 54 19 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 55 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 56 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 57 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 2 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 3 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 4 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 7 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 10 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 11 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 12 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 13 4 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 14 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 15 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 16 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 17 5 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 18 1PX -0.15599 0.21681 -0.08148 0.10670 0.08205 19 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 20 1PZ 0.09464 -0.06607 0.12675 -0.15696 0.06393 21 6 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 22 7 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 23 8 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 24 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 25 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 26 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 27 9 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 28 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 29 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 30 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 31 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 32 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 33 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 34 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 35 11 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 36 12 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 37 13 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 38 14 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 39 15 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 40 1PX -0.08114 -0.04392 0.06030 0.02781 0.02143 41 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 42 1PZ -0.08711 -0.13914 -0.05452 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1.12038 28 1PX 1.10700 29 1PY 1.04192 30 1PZ 1.09081 31 10 C 1S 1.12114 32 1PX 1.03337 33 1PY 1.12303 34 1PZ 1.03425 35 11 H 1S 0.83930 36 12 H 1S 0.84308 37 13 H 1S 0.83723 38 14 H 1S 0.83919 39 15 S 1S 1.85370 40 1PX 1.03371 41 1PY 0.76811 42 1PZ 0.80303 43 1D 0 0.06488 44 1D+1 0.05177 45 1D-1 0.06994 46 1D+2 0.08304 47 1D-2 0.09436 48 16 O 1S 1.88038 49 1PX 1.42523 50 1PY 1.61762 51 1PZ 1.64917 52 17 H 1S 0.83581 53 18 H 1S 0.85033 54 19 O 1S 1.88300 55 1PX 1.73934 56 1PY 1.41170 57 1PZ 1.61867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047123 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 7 H 0.821077 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.912294 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360114 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843083 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822540 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572395 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850329 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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.156561 4 C -0.250173 5 C -0.047123 6 H 0.148924 7 H 0.178923 8 C 0.087706 9 C -0.360114 10 C -0.311786 11 H 0.160702 12 H 0.156917 13 H 0.162771 14 H 0.160813 15 S 1.177460 16 O -0.572395 17 H 0.164195 18 H 0.149671 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.305485 4 C -0.085979 5 C -0.047123 8 C 0.087706 9 C -0.036530 10 C 0.005833 15 S 1.177460 16 O -0.572395 19 O -0.652713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268342625D+02 E-N=-6.337255078112D+02 KE=-3.453672814930D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212855 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230014 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213127 45 V 0.202662 -0.185796 46 V 0.203841 -0.172925 47 V 0.204274 -0.195066 48 V 0.206949 -0.169115 49 V 0.209804 -0.164205 50 V 0.211839 -0.215103 51 V 0.213486 -0.223918 52 V 0.221164 -0.246242 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672814930D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||int exo prod||0,1|C,-0.1234893739,-1.2496615276,1.5670282769 |C,-0.426429663,0.1722400887,1.2277488098|C,0.6789130395,-1.2433304335 ,-0.7066236322|C,0.4619047935,-1.975653908,0.6011340861|C,1.4307057306 ,0.0548532225,-0.423152574|H,1.1206481609,-1.8596136026,-1.5150939002| H,-0.890901228,0.7413778101,2.0525307685|C,0.8018632263,0.8456870163,0 .6642611061|C,1.2411869149,2.0268812248,1.1056397968|C,2.5238277863,0. 4024139893,-1.1028887525|H,3.0705233086,1.3187409872,-0.9232344071|H,2 .948673909,-0.1950261687,-1.8973955157|H,2.1069887686,2.5297047386,0.6 989164933|H,0.7599581507,2.5872201377,1.8934254123|S,-1.6042629593,0.0 773763808,-0.2333523651|O,-0.6288448089,-0.9090844718,-1.2197087237|H, 0.756187486,-3.011484786,0.6764215174|H,-0.3794954549,-1.6142419283,2. 5542133248|O,-1.7177527871,1.4224082305,-0.7788547213||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.581e-009|RMSF=7.796e-006|Dipo le=0.4064826,-0.7354543,1.2792445|PG=C01 [X(C8H8O2S1)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 14:04:39 2018. 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_prod.chk" ------------ int exo prod ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1234893739,-1.2496615276,1.5670282769 C,0,-0.426429663,0.1722400887,1.2277488098 C,0,0.6789130395,-1.2433304335,-0.7066236322 C,0,0.4619047935,-1.975653908,0.6011340861 C,0,1.4307057306,0.0548532225,-0.423152574 H,0,1.1206481609,-1.8596136026,-1.5150939002 H,0,-0.890901228,0.7413778101,2.0525307685 C,0,0.8018632263,0.8456870163,0.6642611061 C,0,1.2411869149,2.0268812248,1.1056397968 C,0,2.5238277863,0.4024139893,-1.1028887525 H,0,3.0705233086,1.3187409872,-0.9232344071 H,0,2.948673909,-0.1950261687,-1.8973955157 H,0,2.1069887686,2.5297047386,0.6989164933 H,0,0.7599581507,2.5872201377,1.8934254123 S,0,-1.6042629593,0.0773763808,-0.2333523651 O,0,-0.6288448089,-0.9090844718,-1.2197087237 H,0,0.756187486,-3.011484786,0.6764215174 H,0,-0.3794954549,-1.6142419283,2.5542133248 O,0,-1.7177527871,1.4224082305,-0.7788547213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5099 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.5267 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1084 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.444 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.082 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 113.9799 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.1547 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 104.8221 calculate D2E/DX2 analytically ! ! A7 A(7,2,8) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(7,2,15) 110.0632 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 104.0188 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 108.7476 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 114.7141 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 106.7967 calculate D2E/DX2 analytically ! ! A13 A(5,3,6) 114.3285 calculate D2E/DX2 analytically ! ! A14 A(5,3,16) 108.3675 calculate D2E/DX2 analytically ! ! A15 A(6,3,16) 103.3239 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9744 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 125.9837 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 119.0238 calculate D2E/DX2 analytically ! ! A19 A(3,5,8) 112.3607 calculate D2E/DX2 analytically ! ! A20 A(3,5,10) 122.0535 calculate D2E/DX2 analytically ! ! A21 A(8,5,10) 125.5855 calculate D2E/DX2 analytically ! ! A22 A(2,8,5) 112.3586 calculate D2E/DX2 analytically ! ! A23 A(2,8,9) 122.6044 calculate D2E/DX2 analytically ! ! A24 A(5,8,9) 125.0336 calculate D2E/DX2 analytically ! ! A25 A(8,9,13) 123.4198 calculate D2E/DX2 analytically ! ! A26 A(8,9,14) 123.6087 calculate D2E/DX2 analytically ! ! A27 A(13,9,14) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(5,10,11) 123.3897 calculate D2E/DX2 analytically ! ! A29 A(5,10,12) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 96.9288 calculate D2E/DX2 analytically ! ! A32 A(2,15,19) 107.0712 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 111.2817 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -178.9784 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -50.7314 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 60.6176 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) 0.6584 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,8) 128.9054 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 179.4919 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) 178.3099 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,5) 50.0059 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,9) -130.6322 calculate D2E/DX2 analytically ! ! D13 D(7,2,8,5) 178.7807 calculate D2E/DX2 analytically ! ! D14 D(7,2,8,9) -1.8573 calculate D2E/DX2 analytically ! ! D15 D(15,2,8,5) -61.8646 calculate D2E/DX2 analytically ! ! D16 D(15,2,8,9) 117.4974 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,16) -53.7526 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,19) -168.5742 calculate D2E/DX2 analytically ! ! D19 D(7,2,15,16) -176.7235 calculate D2E/DX2 analytically ! ! D20 D(7,2,15,19) 68.4549 calculate D2E/DX2 analytically ! ! D21 D(8,2,15,16) 61.9326 calculate D2E/DX2 analytically ! ! D22 D(8,2,15,19) -52.889 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,1) 53.1872 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,17) -128.2675 calculate D2E/DX2 analytically ! ! D25 D(6,3,4,1) -177.3834 calculate D2E/DX2 analytically ! ! D26 D(6,3,4,17) 1.1618 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,1) -63.5596 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,17) 114.9857 calculate D2E/DX2 analytically ! ! D29 D(4,3,5,8) -50.4236 calculate D2E/DX2 analytically ! ! D30 D(4,3,5,10) 129.7473 calculate D2E/DX2 analytically ! ! D31 D(6,3,5,8) 179.934 calculate D2E/DX2 analytically ! ! D32 D(6,3,5,10) 0.1048 calculate D2E/DX2 analytically ! ! D33 D(16,3,5,8) 65.3135 calculate D2E/DX2 analytically ! ! D34 D(16,3,5,10) -114.5157 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,15) 59.7407 calculate D2E/DX2 analytically ! ! D36 D(5,3,16,15) -57.2579 calculate D2E/DX2 analytically ! ! D37 D(6,3,16,15) -178.9075 calculate D2E/DX2 analytically ! ! D38 D(3,5,8,2) 0.1379 calculate D2E/DX2 analytically ! ! D39 D(3,5,8,9) -179.2057 calculate D2E/DX2 analytically ! ! D40 D(10,5,8,2) 179.9598 calculate D2E/DX2 analytically ! ! D41 D(10,5,8,9) 0.6163 calculate D2E/DX2 analytically ! ! D42 D(3,5,10,11) 179.7087 calculate D2E/DX2 analytically ! ! D43 D(3,5,10,12) 0.4675 calculate D2E/DX2 analytically ! ! D44 D(8,5,10,11) -0.097 calculate D2E/DX2 analytically ! ! D45 D(8,5,10,12) -179.3382 calculate D2E/DX2 analytically ! ! D46 D(2,8,9,13) -178.7576 calculate D2E/DX2 analytically ! ! D47 D(2,8,9,14) 0.1517 calculate D2E/DX2 analytically ! ! D48 D(5,8,9,13) 0.5217 calculate D2E/DX2 analytically ! ! D49 D(5,8,9,14) 179.431 calculate D2E/DX2 analytically ! ! D50 D(2,15,16,3) -3.5541 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,3) 107.8348 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 -0.123489 -1.249662 1.567028 2 6 0 -0.426430 0.172240 1.227749 3 6 0 0.678913 -1.243330 -0.706624 4 6 0 0.461905 -1.975654 0.601134 5 6 0 1.430706 0.054853 -0.423153 6 1 0 1.120648 -1.859614 -1.515094 7 1 0 -0.890901 0.741378 2.052531 8 6 0 0.801863 0.845687 0.664261 9 6 0 1.241187 2.026881 1.105640 10 6 0 2.523828 0.402414 -1.102889 11 1 0 3.070523 1.318741 -0.923234 12 1 0 2.948674 -0.195026 -1.897396 13 1 0 2.106989 2.529705 0.698916 14 1 0 0.759958 2.587220 1.893425 15 16 0 -1.604263 0.077376 -0.233352 16 8 0 -0.628845 -0.909084 -1.219709 17 1 0 0.756187 -3.011485 0.676422 18 1 0 -0.379495 -1.614242 2.554213 19 8 0 -1.717753 1.422408 -0.778855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 C 2.842200 2.487611 1.526705 2.471983 0.000000 6 H 3.379260 3.747675 1.108404 2.219421 2.225681 7 H 2.188349 1.104498 3.743837 3.364357 3.462684 8 C 2.462062 1.509885 2.501687 2.842450 1.484362 9 C 3.579239 2.497108 3.780838 4.108783 2.502402 10 C 4.106836 3.766812 2.503839 3.579166 1.333325 11 H 4.795812 4.262613 3.511542 4.470081 2.129905 12 H 4.748966 4.614405 2.769241 3.949342 2.130742 13 H 4.473506 3.500787 4.272088 4.797303 2.800230 14 H 3.950782 2.771781 4.630328 4.751702 3.497044 15 S 2.682367 1.879124 2.679766 3.029909 3.040981 16 O 2.852592 2.683334 1.444025 2.375452 2.409445 17 H 2.161257 3.440734 2.246142 1.079452 3.326630 18 H 1.083048 2.225585 3.448313 2.157103 3.863601 19 O 3.896768 2.693862 3.585441 4.266392 3.451017 6 7 8 9 10 6 H 0.000000 7 H 4.851745 0.000000 8 C 3.488533 2.191717 0.000000 9 C 4.689096 2.663629 1.335305 0.000000 10 C 2.693621 4.661753 2.506885 3.026823 0.000000 11 H 3.775480 4.988127 2.809046 2.822103 1.082038 12 H 2.501736 5.587585 3.500566 4.107384 1.081050 13 H 5.014063 3.744026 2.130838 1.080679 2.818798 14 H 5.614484 2.481488 2.132027 1.079892 4.106399 15 S 3.580493 2.484964 2.680570 3.700007 4.231179 16 O 2.012830 3.674269 2.945419 4.186187 3.416580 17 H 2.502475 4.323258 3.857461 5.079821 4.236178 18 H 4.343950 2.462147 3.319454 4.240608 5.086313 19 O 4.401163 3.027248 2.960347 3.559780 4.374516 11 12 13 14 15 11 H 0.000000 12 H 1.804253 0.000000 13 H 2.241920 3.856608 0.000000 14 H 3.857632 5.186684 1.801291 0.000000 15 S 4.885750 4.855150 4.544934 4.051178 0.000000 16 O 4.328560 3.710496 4.794912 4.883085 1.702188 17 H 5.163904 4.400451 5.703503 5.729451 3.992553 18 H 5.709436 5.736524 5.176584 4.403099 3.483124 19 O 4.791574 5.063869 4.247183 3.825823 1.455872 16 17 18 19 16 O 0.000000 17 H 3.151779 0.000000 18 H 3.847325 2.601570 0.000000 19 O 2.610734 5.281819 4.703352 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 -0.349390 -0.986060 1.704308 2 6 0 -0.458298 0.401428 1.164211 3 6 0 0.459722 -1.404292 -0.528135 4 6 0 0.139618 -1.910895 0.862731 5 6 0 1.376086 -0.189021 -0.408879 6 1 0 0.820064 -2.180525 -1.232531 7 1 0 -0.847546 1.136665 1.890730 8 6 0 0.851957 0.822208 0.542979 9 6 0 1.442154 1.985799 0.827167 10 6 0 2.509637 -0.086664 -1.103386 11 1 0 3.172470 0.766167 -1.039051 12 1 0 2.855671 -0.840231 -1.796976 13 1 0 2.369530 2.308660 0.375943 14 1 0 1.035338 2.709403 1.517867 15 16 0 -1.629880 0.257546 -0.297911 16 8 0 -0.788904 -0.976904 -1.114206 17 1 0 0.292879 -2.955437 1.087807 18 1 0 -0.657327 -1.171672 2.725932 19 8 0 -1.560085 1.515805 -1.026935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201250 0.9691566 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.660251681593 -1.863382695368 3.220676001593 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 -0.866057652533 0.758588791852 2.200040256177 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 0.868748582960 -2.653727029925 -0.998030050736 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 0.263840013837 -3.611068824111 1.630324924435 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 2.600425173865 -0.357196981778 -0.772670157670 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 H6 Shell 6 S 6 bf 21 - 21 1.549695715067 -4.120596000762 -2.329146283333 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 H7 Shell 7 S 6 bf 22 - 22 -1.601629784682 2.147985131735 3.572961840355 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 C8 Shell 8 SP 6 bf 23 - 26 1.609965200196 1.553747998050 1.026082426281 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 C9 Shell 9 SP 6 bf 27 - 30 2.725276171780 3.752616973931 1.563119573221 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 C10 Shell 10 SP 6 bf 31 - 34 4.742527434245 -0.163770774265 -2.085097188859 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 H11 Shell 11 S 6 bf 35 - 35 5.995099261096 1.447846522782 -1.963521346321 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 H12 Shell 12 S 6 bf 36 - 36 5.396435334142 -1.587806051618 -3.395793277616 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 4.477762259523 4.362736052080 0.710429569137 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 1.956506199146 5.120029044766 2.868353245024 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.080027051853 0.486691303854 -0.562969608964 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 O16 Shell 16 SP 6 bf 48 - 51 -1.490812554342 -1.846080083364 -2.105544397959 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 H17 Shell 17 S 6 bf 52 - 52 0.553461969129 -5.584967107022 2.055656545082 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 H18 Shell 18 S 6 bf 53 - 53 -1.242167495356 -2.214139516955 5.151265347176 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 O19 Shell 19 SP 6 bf 54 - 57 -2.948133706277 2.864455872491 -1.940626427383 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 352.8268342625 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_prod.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) = -0.323588813526E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 2 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 3 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 4 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 10 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 11 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 12 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 13 4 C 1S 0.17475 -0.27807 0.00474 0.27672 -0.30049 14 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 15 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 16 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 17 5 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 18 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 19 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 20 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 21 6 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 22 7 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 23 8 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 24 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 25 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 26 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 27 9 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 28 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 29 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 30 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 31 10 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 32 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 33 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 34 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 35 11 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 36 12 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 37 13 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 38 14 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 39 15 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 40 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 41 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 42 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 43 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 44 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 45 1D-1 -0.03232 -0.04494 0.01442 -0.00069 0.03590 46 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 47 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 48 16 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 49 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 50 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 51 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 52 17 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 53 18 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 54 19 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 55 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 56 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 57 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 2 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 3 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 4 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 7 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 10 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 11 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 12 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 13 4 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 14 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 15 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 16 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 17 5 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 18 1PX -0.15599 0.21681 -0.08148 0.10670 0.08205 19 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 20 1PZ 0.09464 -0.06607 0.12675 -0.15696 0.06393 21 6 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 22 7 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 23 8 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 24 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 25 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 26 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 27 9 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 28 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 29 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 30 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 31 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 32 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 33 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 34 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 35 11 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 36 12 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 37 13 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 38 14 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 39 15 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 40 1PX -0.08114 -0.04392 0.06030 0.02781 0.02143 41 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 42 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 43 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 44 1D+1 -0.00624 -0.02020 -0.01363 0.01446 0.00825 45 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 46 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 47 1D-2 0.01009 -0.01288 -0.01618 0.00281 0.00903 48 16 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 49 1PX 0.16327 -0.16536 -0.24939 -0.00996 -0.05322 50 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 51 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 52 17 H 1S 0.13056 0.14163 0.11744 0.08662 0.22417 53 18 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 54 19 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 55 1PX -0.01782 -0.01648 0.01960 0.00498 0.01567 56 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 57 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.00890 0.06802 0.12838 -0.07026 -0.03094 2 1PX 0.03989 -0.12333 0.06280 0.08344 -0.07888 3 1PY 0.09749 -0.11939 -0.12454 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0.00000 0.83723 38 14 H 1S 0.00000 0.00000 0.83919 39 15 S 1S 0.00000 0.00000 0.00000 1.85370 40 1PX 0.00000 0.00000 0.00000 0.00000 1.03371 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 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 1PY 0.76811 42 1PZ 0.00000 0.80303 43 1D 0 0.00000 0.00000 0.06488 44 1D+1 0.00000 0.00000 0.00000 0.05177 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.06994 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 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 1D+2 0.08304 47 1D-2 0.00000 0.09436 48 16 O 1S 0.00000 0.00000 1.88038 49 1PX 0.00000 0.00000 0.00000 1.42523 50 1PY 0.00000 0.00000 0.00000 0.00000 1.61762 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 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 1PZ 1.64917 52 17 H 1S 0.00000 0.83581 53 18 H 1S 0.00000 0.00000 0.85033 54 19 O 1S 0.00000 0.00000 0.00000 1.88300 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73934 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 1.41170 57 1PZ 0.00000 1.61867 Gross orbital populations: 1 1 1 C 1S 1.10956 2 1PX 0.99174 3 1PY 0.94888 4 1PZ 1.04550 5 2 C 1S 1.13437 6 1PX 1.08974 7 1PY 1.06049 8 1PZ 1.13005 9 3 C 1S 1.10019 10 1PX 0.81678 11 1PY 0.97643 12 1PZ 0.95004 13 4 C 1S 1.12912 14 1PX 1.03394 15 1PY 1.07395 16 1PZ 1.01317 17 5 C 1S 1.10902 18 1PX 0.97873 19 1PY 0.97778 20 1PZ 0.98159 21 6 H 1S 0.85108 22 7 H 1S 0.82108 23 8 C 1S 1.08586 24 1PX 0.92592 25 1PY 0.95255 26 1PZ 0.94797 27 9 C 1S 1.12038 28 1PX 1.10700 29 1PY 1.04192 30 1PZ 1.09081 31 10 C 1S 1.12114 32 1PX 1.03337 33 1PY 1.12303 34 1PZ 1.03425 35 11 H 1S 0.83930 36 12 H 1S 0.84308 37 13 H 1S 0.83723 38 14 H 1S 0.83919 39 15 S 1S 1.85370 40 1PX 1.03371 41 1PY 0.76811 42 1PZ 0.80303 43 1D 0 0.06488 44 1D+1 0.05177 45 1D-1 0.06994 46 1D+2 0.08304 47 1D-2 0.09436 48 16 O 1S 1.88038 49 1PX 1.42523 50 1PY 1.61762 51 1PZ 1.64917 52 17 H 1S 0.83581 53 18 H 1S 0.85033 54 19 O 1S 1.88300 55 1PX 1.73934 56 1PY 1.41170 57 1PZ 1.61867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047123 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821077 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.912294 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360114 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843083 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822540 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572395 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850329 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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.156561 4 C -0.250173 5 C -0.047123 6 H 0.148924 7 H 0.178923 8 C 0.087706 9 C -0.360114 10 C -0.311786 11 H 0.160702 12 H 0.156917 13 H 0.162771 14 H 0.160813 15 S 1.177460 16 O -0.572395 17 H 0.164195 18 H 0.149671 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.305485 4 C -0.085979 5 C -0.047123 8 C 0.087706 9 C -0.036530 10 C 0.005833 15 S 1.177460 16 O -0.572395 19 O -0.652713 APT charges: 1 1 C -0.051666 2 C -0.547229 3 C 0.368576 4 C -0.365460 5 C -0.046813 6 H 0.104675 7 H 0.170821 8 C 0.177798 9 C -0.468796 10 C -0.393365 11 H 0.170109 12 H 0.202104 13 H 0.175469 14 H 0.205941 15 S 1.409615 16 O -0.772970 17 H 0.202666 18 H 0.173206 19 O -0.714674 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376407 3 C 0.473251 4 C -0.162794 5 C -0.046813 8 C 0.177798 9 C -0.087386 10 C -0.021153 15 S 1.409615 16 O -0.772970 19 O -0.714674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268342625D+02 E-N=-6.337255078539D+02 KE=-3.453672815160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212855 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230014 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213127 45 V 0.202662 -0.185797 46 V 0.203841 -0.172925 47 V 0.204274 -0.195065 48 V 0.206949 -0.169115 49 V 0.209804 -0.164206 50 V 0.211839 -0.215103 51 V 0.213486 -0.223918 52 V 0.221164 -0.246242 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672815160D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.792 79.807 Approx polarizability: 63.263 -7.822 92.942 -9.998 9.843 63.872 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 --- -1.5113 -0.7645 -0.0919 0.1476 0.2622 0.7299 Low frequencies --- 55.6703 111.0947 177.5278 Diagonal vibrational polarizability: 31.2513203 11.5906188 24.4038135 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 -- 55.6703 111.0947 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 2 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 3 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 4 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 5 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 6 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 7 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 8 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 9 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 10 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 11 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 12 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 13 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 14 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 15 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 16 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 17 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 18 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 19 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 226.3985 293.3063 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5742 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 2 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 4 6 -0.22 -0.06 -0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 5 6 0.04 0.00 0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 6 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 7 1 0.17 -0.03 0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 8 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 0.05 0.00 9 6 0.01 0.08 -0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 10 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 11 1 -0.05 0.10 -0.03 0.04 -0.14 -0.26 0.10 -0.35 -0.25 12 1 -0.10 0.15 -0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 13 1 -0.06 0.11 -0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 14 1 0.02 0.13 -0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 15 16 0.04 0.02 0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 16 8 0.07 0.15 -0.07 0.04 0.08 0.17 0.06 0.09 -0.15 17 1 -0.46 -0.13 -0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 18 1 -0.21 -0.15 -0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 19 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0479 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 2 6 -0.04 -0.04 0.06 0.17 0.01 0.06 -0.06 -0.02 0.06 3 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 4 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 0.13 0.00 -0.02 5 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 6 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 7 1 -0.11 -0.06 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 8 6 -0.07 -0.05 0.05 0.11 0.13 0.11 -0.05 0.08 0.13 9 6 0.05 -0.08 -0.09 0.02 0.19 0.07 0.14 0.05 -0.08 10 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 11 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 12 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 13 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 14 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.37 0.22 -0.13 15 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 16 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 17 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 18 1 0.60 0.06 0.26 0.20 -0.02 0.01 -0.18 -0.18 -0.10 19 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2415 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 2 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 3 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 5 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 6 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 7 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 8 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 9 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 10 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 11 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 12 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 13 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 14 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 15 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 16 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 17 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 18 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 19 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0276 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 0.02 0.00 -0.02 2 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 -0.02 0.00 -0.04 3 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 0.02 -0.03 0.03 4 6 0.07 -0.08 0.11 0.00 -0.03 0.07 -0.02 -0.06 0.02 5 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 -0.05 0.03 -0.04 6 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 0.05 -0.04 0.05 7 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.00 -0.02 -0.02 8 6 0.15 0.05 0.00 0.00 0.05 -0.06 -0.03 0.03 -0.05 9 6 0.06 0.12 0.03 0.03 0.03 0.00 0.01 0.00 0.00 10 6 -0.03 0.02 0.04 0.04 0.01 -0.01 -0.01 0.00 0.01 11 1 -0.14 0.11 0.10 0.09 -0.03 0.05 0.34 -0.32 0.54 12 1 0.12 0.08 0.07 0.03 0.01 -0.01 -0.34 0.29 -0.47 13 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 -0.02 0.02 -0.04 14 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 0.07 -0.05 0.10 15 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 0.01 0.01 16 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 0.06 0.01 0.03 17 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 -0.11 -0.07 0.03 18 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 0.02 0.05 -0.01 19 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4329 698.0352 751.3023 Red. masses -- 6.4502 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8098 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 2 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 3 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 4 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 5 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 6 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 7 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 8 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 9 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 10 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 11 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 12 1 0.05 0.09 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 13 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 14 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 15 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 16 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 17 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 18 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 19 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3056 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 0.05 0.00 0.06 2 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 -0.09 -0.04 -0.03 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 0.01 -0.11 -0.05 4 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 0.07 0.03 0.03 5 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 0.03 -0.06 -0.05 6 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 -0.19 -0.18 -0.05 7 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 -0.33 -0.07 -0.11 8 6 -0.02 0.06 0.05 0.06 0.08 -0.05 -0.02 0.07 0.07 9 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 0.09 0.05 10 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 0.05 -0.03 -0.06 11 1 0.12 0.00 -0.01 -0.22 0.07 0.18 -0.06 0.06 0.07 12 1 0.20 0.07 -0.10 0.09 0.09 -0.03 0.24 0.10 -0.09 13 1 0.04 -0.03 -0.01 0.08 0.24 0.14 0.02 -0.13 -0.12 14 1 0.13 0.20 -0.02 -0.02 0.01 0.05 0.27 0.27 0.00 15 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.11 -0.02 0.12 -0.03 0.03 -0.02 17 1 0.51 0.06 0.33 0.35 0.25 -0.12 -0.51 -0.08 -0.08 18 1 0.52 0.03 0.12 0.42 -0.13 0.32 -0.41 -0.12 -0.10 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 0.14 0.02 0.05 2 6 -0.08 0.05 0.03 -0.12 0.02 0.05 -0.06 0.02 0.01 3 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 -0.02 0.02 0.00 4 6 0.05 -0.02 0.00 0.06 -0.01 0.03 -0.12 -0.04 -0.05 5 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 0.01 -0.01 6 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 0.05 0.03 0.01 7 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 -0.26 0.00 -0.09 8 6 0.02 0.00 0.00 0.03 0.01 -0.01 0.01 0.00 0.01 9 6 0.03 0.00 -0.02 0.11 0.00 -0.08 0.04 -0.01 -0.03 10 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 0.01 -0.01 -0.01 11 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 -0.02 0.01 0.03 12 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 0.06 0.02 -0.01 13 1 0.01 0.18 0.08 0.05 0.52 0.26 0.01 0.19 0.09 14 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 -0.14 -0.13 0.02 15 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 16 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 0.03 -0.02 0.02 17 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 0.53 0.09 0.12 18 1 0.18 -0.05 0.01 0.13 -0.10 0.05 -0.63 -0.19 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6130 1035.9529 1042.0022 Red. masses -- 1.3837 3.1413 1.4157 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1383 66.3738 132.8014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 3 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 4 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 5 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 6 1 0.03 0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 7 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 8 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 9 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 10 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 11 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 12 1 0.10 -0.07 0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 13 1 -0.34 0.30 -0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 14 1 -0.34 0.28 -0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 15 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 17 1 0.01 0.01 0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 18 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 19 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8692 1074.0074 1091.9265 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5110 138.7831 118.8275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 2 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 3 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 4 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 5 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 6 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 7 1 0.05 -0.35 0.27 0.24 -0.34 0.42 -0.45 0.43 -0.64 8 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 9 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 10 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 11 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 12 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 13 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 14 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 15 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 16 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 17 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 18 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 19 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4906 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3547 3.5693 6.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 4 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 5 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 6 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 7 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 8 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 9 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 11 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 12 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 13 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 14 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 15 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 17 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 18 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 19 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1198.6419 1225.2985 1258.0413 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4608 13.9249 41.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 3 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 5 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 6 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 7 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 8 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 9 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 10 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 11 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 12 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 13 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 14 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 17 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 18 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3359 1312.7010 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4335 0.2462 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 2 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 4 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 6 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 7 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 8 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 9 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 11 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 12 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 13 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 14 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 18 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9562 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2140 6.4268 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 0.02 0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 3 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 5 6 -0.01 0.09 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 6 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 7 1 -0.14 -0.11 0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 8 6 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 9 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 10 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 11 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 12 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 13 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 14 1 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 18 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 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 -- 1803.4504 2705.5045 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 7 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 8 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 10 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 12 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 13 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 14 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 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 -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8733 75.9155 100.4166 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 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 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 0.01 -0.03 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 7 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 8 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 10 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 12 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 13 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 14 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 18 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 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 -- 2773.0165 2781.0481 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4837 124.1998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 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 -0.01 0.07 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.04 -0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 7 1 -0.02 0.04 0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 10 6 0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 11 1 -0.05 -0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 12 1 -0.02 0.05 0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 13 1 -0.03 -0.01 0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 14 1 0.01 -0.02 -0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.13 -0.85 0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 18 1 -0.13 -0.07 0.42 -0.01 0.00 0.03 -0.02 -0.01 0.05 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 -- 1329.692391611.196221862.17704 X 0.99514 0.07499 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12013 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841794 -105.554631 Total V=0 0.104882D+17 16.020702 36.889030 Vib (Bot) 0.235172D-59 -59.628615 -137.299959 Vib (Bot) 1 0.371119D+01 0.569513 1.311352 Vib (Bot) 2 0.184315D+01 0.265560 0.611475 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233881 5.143702 Vib (V=0) 1 0.424472D+01 0.627849 1.445675 Vib (V=0) 2 0.240976D+01 0.381974 0.879528 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003580 0.000006916 0.000001651 2 6 0.000001834 -0.000008547 0.000015744 3 6 0.000015694 -0.000003761 0.000016729 4 6 -0.000001572 0.000006289 -0.000008073 5 6 0.000002547 0.000003427 0.000000981 6 1 0.000000807 -0.000001385 -0.000002716 7 1 0.000002374 -0.000000545 0.000000812 8 6 0.000008686 0.000005657 -0.000013514 9 6 -0.000003820 -0.000002402 -0.000000971 10 6 0.000002486 -0.000000406 0.000005061 11 1 -0.000003258 0.000001179 -0.000002006 12 1 -0.000000898 -0.000000001 -0.000000043 13 1 0.000000699 -0.000000660 0.000000241 14 1 0.000001478 -0.000001285 0.000001368 15 16 -0.000001380 -0.000027737 -0.000014139 16 8 -0.000019214 0.000001582 0.000000352 17 1 -0.000000969 -0.000003415 0.000001076 18 1 0.000000839 -0.000000528 -0.000000471 19 8 -0.000002753 0.000025622 -0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027737 RMS 0.000007796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024667 RMS 0.000003940 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014848 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 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R5 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R8 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R9 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R10 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R11 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R12 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R13 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R14 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A5 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A9 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A10 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A11 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A12 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A13 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A14 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A15 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A16 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A17 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A18 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A19 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A20 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A21 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A22 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A23 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A24 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A32 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D2 -0.88543 0.00000 0.00000 0.00003 0.00003 -0.88539 D3 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D4 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D5 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D6 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D7 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D8 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D9 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D10 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D11 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D12 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D13 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D14 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D15 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D16 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D17 -0.93816 0.00000 0.00000 0.00009 0.00009 -0.93807 D18 -2.94218 0.00000 0.00000 -0.00007 -0.00007 -2.94225 D19 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D20 1.19476 0.00000 0.00000 -0.00012 -0.00012 1.19465 D21 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D22 -0.92309 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D23 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D24 -2.23869 0.00000 0.00000 -0.00013 -0.00013 -2.23882 D25 -3.09592 0.00000 0.00000 0.00003 0.00003 -3.09590 D26 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D27 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D28 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D29 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D30 2.26452 0.00000 0.00000 0.00021 0.00021 2.26472 D31 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D32 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D33 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D34 -1.99868 0.00000 0.00000 0.00015 0.00015 -1.99852 D35 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D36 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D37 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D38 0.00241 0.00000 0.00000 -0.00014 -0.00014 0.00227 D39 -3.12773 0.00000 0.00000 -0.00024 -0.00024 -3.12797 D40 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D41 0.01076 0.00000 0.00000 -0.00030 -0.00030 0.01046 D42 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D43 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D44 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D45 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D46 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D47 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D48 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D49 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88207 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.387828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,18) 1.083 -DE/DX = 0.0 ! ! R4 R(2,7) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5267 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1084 -DE/DX = 0.0 ! ! R10 R(3,16) 1.444 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0795 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4844 -DE/DX = 0.0 ! ! R13 R(5,10) 1.3333 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3353 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0807 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0799 -DE/DX = 0.0 ! ! R17 R(10,11) 1.082 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0811 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7022 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,18) 118.6726 -DE/DX = 0.0 ! ! A3 A(4,1,18) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,7) 113.9799 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.1547 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.8221 -DE/DX = 0.0 ! ! A7 A(7,2,8) 113.0138 -DE/DX = 0.0 ! ! A8 A(7,2,15) 110.0632 -DE/DX = 0.0 ! ! A9 A(8,2,15) 104.0188 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.7476 -DE/DX = 0.0 ! ! A11 A(4,3,6) 114.7141 -DE/DX = 0.0 ! ! A12 A(4,3,16) 106.7967 -DE/DX = 0.0 ! ! A13 A(5,3,6) 114.3285 -DE/DX = 0.0 ! ! A14 A(5,3,16) 108.3675 -DE/DX = 0.0 ! ! A15 A(6,3,16) 103.3239 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9744 -DE/DX = 0.0 ! ! A17 A(1,4,17) 125.9837 -DE/DX = 0.0 ! ! A18 A(3,4,17) 119.0238 -DE/DX = 0.0 ! ! A19 A(3,5,8) 112.3607 -DE/DX = 0.0 ! ! A20 A(3,5,10) 122.0535 -DE/DX = 0.0 ! ! A21 A(8,5,10) 125.5855 -DE/DX = 0.0 ! ! A22 A(2,8,5) 112.3586 -DE/DX = 0.0 ! ! A23 A(2,8,9) 122.6044 -DE/DX = 0.0 ! ! A24 A(5,8,9) 125.0336 -DE/DX = 0.0 ! ! A25 A(8,9,13) 123.4198 -DE/DX = 0.0 ! ! A26 A(8,9,14) 123.6087 -DE/DX = 0.0 ! ! A27 A(13,9,14) 112.9636 -DE/DX = 0.0 ! ! A28 A(5,10,11) 123.3897 -DE/DX = 0.0 ! ! A29 A(5,10,12) 123.5601 -DE/DX = 0.0 ! ! A30 A(11,10,12) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,15,16) 96.9288 -DE/DX = 0.0 ! ! A32 A(2,15,19) 107.0712 -DE/DX = 0.0 ! ! A33 A(16,15,19) 111.2817 -DE/DX = 0.0 ! ! A34 A(3,16,15) 116.5649 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -178.9784 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -50.7314 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 60.6176 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 0.6584 -DE/DX = 0.0 ! ! D5 D(18,1,2,8) 128.9054 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 179.4919 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) 178.3099 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,8,5) 50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -130.6322 -DE/DX = 0.0 ! ! D13 D(7,2,8,5) 178.7807 -DE/DX = 0.0 ! ! D14 D(7,2,8,9) -1.8573 -DE/DX = 0.0 ! ! D15 D(15,2,8,5) -61.8646 -DE/DX = 0.0 ! ! D16 D(15,2,8,9) 117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,15,16) -53.7526 -DE/DX = 0.0 ! ! D18 D(1,2,15,19) -168.5742 -DE/DX = 0.0 ! ! D19 D(7,2,15,16) -176.7235 -DE/DX = 0.0 ! ! D20 D(7,2,15,19) 68.4549 -DE/DX = 0.0 ! ! D21 D(8,2,15,16) 61.9326 -DE/DX = 0.0 ! ! D22 D(8,2,15,19) -52.889 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 53.1872 -DE/DX = 0.0 ! ! D24 D(5,3,4,17) -128.2675 -DE/DX = 0.0 ! ! D25 D(6,3,4,1) -177.3834 -DE/DX = 0.0 ! ! D26 D(6,3,4,17) 1.1618 -DE/DX = 0.0 ! ! D27 D(16,3,4,1) -63.5596 -DE/DX = 0.0 ! ! D28 D(16,3,4,17) 114.9857 -DE/DX = 0.0 ! ! D29 D(4,3,5,8) -50.4236 -DE/DX = 0.0 ! ! D30 D(4,3,5,10) 129.7473 -DE/DX = 0.0 ! ! D31 D(6,3,5,8) 179.934 -DE/DX = 0.0 ! ! D32 D(6,3,5,10) 0.1048 -DE/DX = 0.0 ! ! D33 D(16,3,5,8) 65.3135 -DE/DX = 0.0 ! ! D34 D(16,3,5,10) -114.5157 -DE/DX = 0.0 ! ! D35 D(4,3,16,15) 59.7407 -DE/DX = 0.0 ! ! D36 D(5,3,16,15) -57.2579 -DE/DX = 0.0 ! ! D37 D(6,3,16,15) -178.9075 -DE/DX = 0.0 ! ! D38 D(3,5,8,2) 0.1379 -DE/DX = 0.0 ! ! D39 D(3,5,8,9) -179.2057 -DE/DX = 0.0 ! ! D40 D(10,5,8,2) 179.9598 -DE/DX = 0.0 ! ! D41 D(10,5,8,9) 0.6163 -DE/DX = 0.0 ! ! D42 D(3,5,10,11) 179.7087 -DE/DX = 0.0 ! ! D43 D(3,5,10,12) 0.4675 -DE/DX = 0.0 ! ! D44 D(8,5,10,11) -0.097 -DE/DX = 0.0 ! ! D45 D(8,5,10,12) -179.3382 -DE/DX = 0.0 ! ! D46 D(2,8,9,13) -178.7576 -DE/DX = 0.0 ! ! D47 D(2,8,9,14) 0.1517 -DE/DX = 0.0 ! ! D48 D(5,8,9,13) 0.5217 -DE/DX = 0.0 ! ! D49 D(5,8,9,14) 179.431 -DE/DX = 0.0 ! ! D50 D(2,15,16,3) -3.5541 -DE/DX = 0.0 ! ! 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BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA 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 Wed Mar 14 14:04:43 2018.