Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4544. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\ Exo\Ex3_altexoprod_GS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11915 -1.25804 1.56562 C -0.41966 0.16614 1.23574 C 0.80182 0.84522 0.6644 C 1.43517 0.05214 -0.41867 C 0.67754 -1.24087 -0.70967 C 0.46023 -1.98067 0.5936 H 2.08095 2.54945 0.67004 H -0.37352 -1.62784 2.55136 H -0.87935 0.73131 2.06587 C 1.22454 2.03921 1.08732 C 2.53505 0.39447 -1.09005 H 1.11492 -1.85359 -1.52319 H 0.75034 -3.01818 0.66174 H 2.96208 -0.20407 -1.88251 O -0.62946 -0.89656 -1.21875 S -1.6017 0.08372 -0.22349 O -1.71441 1.43554 -0.75245 H 0.73738 2.60339 1.86876 H 3.08606 1.30702 -0.90458 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(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,9) 1.1045 estimate D2E/DX2 ! ! R6 R(2,16) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3353 estimate D2E/DX2 ! ! R9 R(4,5) 1.5266 estimate D2E/DX2 ! ! R10 R(4,11) 1.3333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5143 estimate D2E/DX2 ! ! R12 R(5,12) 1.1084 estimate D2E/DX2 ! ! R13 R(5,15) 1.4443 estimate D2E/DX2 ! ! R14 R(6,13) 1.0795 estimate D2E/DX2 ! ! R15 R(7,10) 1.0807 estimate D2E/DX2 ! ! R16 R(10,18) 1.0799 estimate D2E/DX2 ! ! R17 R(11,14) 1.081 estimate D2E/DX2 ! ! R18 R(11,19) 1.082 estimate D2E/DX2 ! ! R19 R(15,16) 1.702 estimate D2E/DX2 ! ! R20 R(16,17) 1.456 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1335 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.664 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2019 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.484 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.9527 estimate D2E/DX2 ! ! A6 A(1,2,16) 104.8545 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.0158 estimate D2E/DX2 ! ! A8 A(3,2,16) 103.5738 estimate D2E/DX2 ! ! A9 A(9,2,16) 110.1316 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3958 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.5757 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.0142 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3267 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.608 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.0647 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7201 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.3481 estimate D2E/DX2 ! ! A18 A(4,5,15) 108.3232 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.724 estimate D2E/DX2 ! ! A20 A(6,5,15) 106.8558 estimate D2E/DX2 ! ! A21 A(12,5,15) 103.308 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.9648 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.985 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.0334 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.417 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.6065 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.9683 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.5624 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.389 estimate D2E/DX2 ! ! A30 A(14,11,19) 113.0452 estimate D2E/DX2 ! ! A31 A(5,15,16) 116.6243 estimate D2E/DX2 ! ! A32 A(2,16,15) 96.8911 estimate D2E/DX2 ! ! A33 A(2,16,17) 106.858 estimate D2E/DX2 ! ! A34 A(15,16,17) 111.5018 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.4838 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.9944 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 60.511 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 129.2528 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.7422 estimate D2E/DX2 ! ! D6 D(8,1,2,16) -119.7524 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.9091 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 179.6051 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 178.3738 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.112 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 49.0336 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -132.2804 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 178.0511 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -3.2629 estimate D2E/DX2 ! ! D15 D(16,2,3,4) -62.7886 estimate D2E/DX2 ! ! D16 D(16,2,3,10) 115.8974 estimate D2E/DX2 ! ! D17 D(1,2,16,15) -53.844 estimate D2E/DX2 ! ! D18 D(1,2,16,17) -168.83 estimate D2E/DX2 ! ! D19 D(3,2,16,15) 62.0358 estimate D2E/DX2 ! ! D20 D(3,2,16,17) -52.9502 estimate D2E/DX2 ! ! D21 D(9,2,16,15) -176.8397 estimate D2E/DX2 ! ! D22 D(9,2,16,17) 68.1743 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 1.271 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -179.0005 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -177.377 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 2.3515 estimate D2E/DX2 ! ! D27 D(2,3,10,7) -178.3012 estimate D2E/DX2 ! ! D28 D(2,3,10,18) 0.5768 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 0.2154 estimate D2E/DX2 ! ! D30 D(4,3,10,18) 179.0934 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -51.1028 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 179.249 estimate D2E/DX2 ! ! D33 D(3,4,5,15) 64.6658 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 129.1576 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -0.4906 estimate D2E/DX2 ! ! D36 D(11,4,5,15) -115.0738 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.2541 estimate D2E/DX2 ! ! D38 D(3,4,11,19) 0.0251 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.4496 estimate D2E/DX2 ! ! D40 D(5,4,11,19) 179.7288 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 53.1306 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -128.2707 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -177.429 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 1.1697 estimate D2E/DX2 ! ! D45 D(15,5,6,1) -63.5818 estimate D2E/DX2 ! ! D46 D(15,5,6,13) 115.017 estimate D2E/DX2 ! ! D47 D(4,5,15,16) -57.4427 estimate D2E/DX2 ! ! D48 D(6,5,15,16) 59.5323 estimate D2E/DX2 ! ! D49 D(12,5,15,16) -179.0852 estimate D2E/DX2 ! ! D50 D(5,15,16,2) -3.3297 estimate D2E/DX2 ! ! D51 D(5,15,16,17) 107.867 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 -0.119148 -1.258044 1.565619 2 6 0 -0.419656 0.166138 1.235741 3 6 0 0.801824 0.845224 0.664399 4 6 0 1.435167 0.052138 -0.418667 5 6 0 0.677539 -1.240875 -0.709673 6 6 0 0.460234 -1.980671 0.593605 7 1 0 2.080948 2.549447 0.670040 8 1 0 -0.373517 -1.627837 2.551356 9 1 0 -0.879348 0.731308 2.065869 10 6 0 1.224542 2.039205 1.087325 11 6 0 2.535053 0.394471 -1.090049 12 1 0 1.114923 -1.853594 -1.523190 13 1 0 0.750339 -3.018183 0.661742 14 1 0 2.962084 -0.204072 -1.882507 15 8 0 -0.629459 -0.896562 -1.218745 16 16 0 -1.601703 0.083724 -0.223489 17 8 0 -1.714407 1.435537 -0.752451 18 1 0 0.737378 2.603386 1.868757 19 1 0 3.086056 1.307017 -0.904584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492453 0.000000 3 C 2.466602 1.509835 0.000000 4 C 2.840751 2.488057 1.484298 0.000000 5 C 2.410800 2.639726 2.501065 1.526620 0.000000 6 C 1.342642 2.407350 2.847346 2.471336 1.514283 7 H 4.487702 3.500457 2.130860 2.799798 4.270796 8 H 1.083110 2.225155 3.325367 3.861955 3.448009 9 H 2.187619 1.104467 2.191674 3.462827 3.743933 10 C 3.592509 2.496757 1.335346 2.502161 3.779860 11 C 4.102214 3.767193 2.507060 1.333302 2.503877 12 H 3.379105 3.747792 3.488150 2.225835 1.108395 13 H 2.161271 3.440677 3.863751 3.326130 2.246086 14 H 4.742829 4.614834 3.500640 2.130716 2.769413 15 O 2.853730 2.682881 2.937452 2.408908 1.444282 16 S 2.683136 1.879729 2.673045 3.043300 2.680649 17 O 3.895341 2.690848 2.947432 3.456157 3.589765 18 H 3.966884 2.771212 2.132080 3.496867 4.629279 19 H 4.791114 4.262935 2.809391 2.129852 3.511510 6 7 8 9 10 6 C 0.000000 7 H 4.811915 0.000000 8 H 2.156948 5.197446 0.000000 9 H 3.364057 3.743971 2.461124 0.000000 10 C 4.121569 1.080696 4.259622 2.663550 0.000000 11 C 3.575033 2.819228 5.080290 4.661696 3.027135 12 H 2.219366 5.013006 4.343771 4.851822 4.688357 13 H 1.079460 5.724429 2.601299 4.322746 5.097368 14 H 3.942929 3.856653 5.728219 5.587595 4.107463 15 O 2.376413 4.773761 3.848888 3.674384 4.168214 16 S 3.030009 4.521073 3.483913 2.486428 3.678288 17 O 4.267483 4.203450 4.700786 3.022613 3.519462 18 H 4.766173 1.801391 4.427559 2.481397 1.079937 19 H 4.466364 2.243506 5.703117 4.987932 2.822948 11 12 13 14 15 11 C 0.000000 12 H 2.694100 0.000000 13 H 4.230861 2.502622 0.000000 14 H 1.081018 2.502406 4.391382 0.000000 15 O 3.420156 2.012825 3.152990 3.717433 0.000000 16 S 4.237952 3.580849 3.992187 4.864496 1.701985 17 O 4.388132 4.406532 5.283042 5.082806 2.614044 18 H 4.106760 5.613600 5.749703 5.186822 4.863183 19 H 1.082009 3.775910 5.159099 1.804188 4.331225 16 17 18 19 16 S 0.000000 17 O 1.455988 0.000000 18 H 4.024611 3.774368 0.000000 19 H 4.892384 4.804593 3.858534 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 -0.345881 -1.012215 1.692648 2 6 0 -0.470774 0.379276 1.167700 3 6 0 0.831753 0.830500 0.551727 4 6 0 1.385471 -0.168958 -0.395701 5 6 0 0.485752 -1.394072 -0.537718 6 6 0 0.160682 -1.921141 0.844158 7 1 0 2.302569 2.362023 0.373672 8 1 0 -0.658750 -1.213803 2.709802 9 1 0 -0.874653 1.100350 1.900353 10 6 0 1.385034 2.014338 0.826604 11 6 0 2.529270 -0.048754 -1.070215 12 1 0 0.861595 -2.157142 -1.248355 13 1 0 0.325266 -2.966261 1.058329 14 1 0 2.896149 -0.793842 -1.762202 15 8 0 -0.762723 -0.974307 -1.130219 16 16 0 -1.629374 0.236340 -0.305595 17 8 0 -1.572953 1.508191 -1.012075 18 1 0 0.954588 2.731003 1.510250 19 1 0 3.180776 0.811313 -0.989182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576794 1.1252805 0.9672842 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.653620076413 -1.912809754050 3.198640650190 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 -0.889634210524 0.716727732347 2.206632925512 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 1.571785323665 1.569418231052 1.042612571441 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.618160778204 -0.319284264691 -0.747766897281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.917938085241 -2.634414108454 -1.016139750603 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.303645617053 -3.630429766613 1.595227007919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.351224630196 4.463576265686 0.706136838748 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.244856517013 -2.293756067575 5.120784346960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.652855463225 2.079360985473 3.591146660001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 2.617335066153 3.806546424137 1.562055290114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 4.779628133054 -0.092132415026 -2.022413356589 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.628179019296 -4.076408180748 -2.359049053835 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 0.614663274018 -5.605420456724 1.999952908380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.472927529438 -1.500143073982 -3.330078400962 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 O15 Shell 15 SP 6 bf 39 - 42 -1.441336724452 -1.841172746160 -2.135805150187 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.079069761668 0.446617827822 -0.577491784631 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 O17 Shell 17 SP 6 bf 52 - 55 -2.972451233548 2.850068451876 -1.912543798304 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 H18 Shell 18 S 6 bf 56 - 56 1.803908958783 5.160847375314 2.853958487318 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 H19 Shell 19 S 6 bf 57 - 57 6.010796120597 1.533159789461 -1.869282288783 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 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 352.8901983004 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) = -0.323427664363E-01 A.U. after 20 cycles NFock= 19 Conv=0.36D-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 -- -1.17316 -1.11257 -1.03870 -1.01196 -0.98370 Alpha occ. eigenvalues -- -0.90297 -0.86564 -0.79890 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64583 -0.63743 -0.61285 -0.59758 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52792 -0.51900 -0.50476 -0.49409 Alpha occ. eigenvalues -- -0.47270 -0.46697 -0.45284 -0.43323 -0.40933 Alpha occ. eigenvalues -- -0.39734 -0.38782 -0.35997 -0.32180 Alpha virt. eigenvalues -- -0.00906 -0.00153 0.01776 0.03465 0.04154 Alpha virt. eigenvalues -- 0.06345 0.11393 0.11641 0.12712 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18336 0.18891 0.20159 Alpha virt. eigenvalues -- 0.20274 0.20397 0.20429 0.20700 0.20980 Alpha virt. eigenvalues -- 0.21188 0.21358 0.22129 0.22398 0.22819 Alpha virt. eigenvalues -- 0.23218 0.23525 0.26759 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17316 -1.11257 -1.03870 -1.01196 -0.98370 1 1 C 1S 0.19160 -0.24161 -0.09546 0.42696 -0.11580 2 1PX 0.01440 -0.03929 -0.01802 0.01377 -0.04577 3 1PY 0.03434 0.00986 -0.05222 -0.00728 0.12670 4 1PZ -0.08665 0.08983 0.00004 -0.06104 0.04479 5 2 C 1S 0.28125 -0.14127 -0.20668 0.26622 0.20086 6 1PX 0.00535 -0.07577 -0.08987 -0.02269 0.04678 7 1PY -0.03845 0.08292 -0.03874 -0.11247 0.09384 8 1PZ -0.09332 -0.01293 -0.00254 0.05525 -0.02544 9 3 C 1S 0.20802 -0.17428 -0.39816 -0.10800 0.30660 10 1PX -0.06333 -0.00243 -0.04091 -0.13428 -0.02381 11 1PY -0.05456 0.06602 -0.04571 -0.02918 0.15521 12 1PZ -0.01286 0.01277 -0.00986 0.10040 0.08409 13 4 C 1S 0.17626 -0.24572 -0.24846 -0.37103 -0.21111 14 1PX -0.07467 0.05249 -0.06464 -0.10887 -0.06983 15 1PY -0.00849 0.04023 -0.10370 -0.02305 0.14197 16 1PZ 0.03079 -0.02061 -0.04942 0.08999 0.09332 17 5 C 1S 0.22282 -0.33505 0.13692 -0.14074 -0.26808 18 1PX -0.06498 0.04785 -0.18588 -0.03198 -0.13077 19 1PY 0.07517 -0.04852 -0.00557 -0.08749 0.04240 20 1PZ 0.03669 -0.04554 -0.08270 0.13459 -0.07838 21 6 C 1S 0.17433 -0.27822 0.00455 0.27862 -0.29857 22 1PX -0.01866 0.01302 -0.01452 -0.06890 -0.02395 23 1PY 0.08750 -0.09823 -0.02296 0.08295 -0.02209 24 1PZ -0.02531 0.03638 -0.06032 0.12473 0.02443 25 7 H 1S 0.01793 -0.02250 -0.11717 -0.07431 0.11920 26 8 H 1S 0.04948 -0.06919 -0.03784 0.16717 -0.03788 27 9 H 1S 0.08820 -0.03153 -0.09483 0.10504 0.10543 28 10 C 1S 0.06572 -0.06155 -0.30856 -0.13049 0.34952 29 1PX -0.02850 0.01125 0.04576 -0.01726 -0.06687 30 1PY -0.04291 0.04165 0.11334 0.04117 -0.08184 31 1PZ -0.00970 0.00935 0.02807 0.04015 -0.00299 32 11 C 1S 0.04761 -0.10527 -0.19983 -0.38167 -0.23718 33 1PX -0.03671 0.05678 0.05809 0.10687 0.06237 34 1PY -0.00377 0.01351 -0.02030 0.00677 0.05327 35 1PZ 0.01882 -0.03122 -0.05772 -0.05810 -0.01889 36 12 H 1S 0.05755 -0.11256 0.05396 -0.08258 -0.13243 37 13 H 1S 0.04171 -0.08243 0.00567 0.09625 -0.12671 38 14 H 1S 0.01485 -0.03809 -0.05950 -0.14487 -0.11215 39 15 O 1S 0.29994 -0.21771 0.60726 -0.26398 0.34179 40 1PX 0.03623 -0.12767 0.06656 -0.07588 -0.07675 41 1PY 0.08895 0.06037 0.01317 -0.00493 0.07211 42 1PZ 0.11955 -0.08285 0.10008 -0.00307 0.02998 43 16 S 1S 0.52382 0.27457 0.07027 0.03546 0.07395 44 1PX 0.16312 -0.03985 0.04707 0.00406 0.08668 45 1PY 0.12047 0.25517 -0.13288 0.00408 -0.14191 46 1PZ -0.07169 -0.13707 -0.08705 0.10386 0.03364 47 1D 0 -0.00832 -0.00737 -0.00668 0.00904 0.00450 48 1D+1 0.00551 -0.00403 -0.01463 0.01372 -0.00133 49 1D-1 -0.03147 -0.04393 0.01402 -0.00094 0.03554 50 1D+2 -0.03534 -0.04712 -0.00390 0.00565 0.01545 51 1D-2 -0.01251 0.00645 -0.01875 0.00325 -0.00993 52 17 O 1S 0.39646 0.50330 -0.05778 -0.05223 -0.24417 53 1PX 0.01980 -0.01364 0.00398 -0.00036 0.02215 54 1PY -0.20461 -0.19308 -0.00622 0.01434 0.03713 55 1PZ 0.11585 0.10827 -0.02553 0.01060 -0.02382 56 18 H 1S 0.02312 -0.01707 -0.11000 -0.03138 0.14802 57 19 H 1S 0.01415 -0.03208 -0.08999 -0.14781 -0.06670 6 7 8 9 10 O O O O O Eigenvalues -- -0.90297 -0.86564 -0.79890 -0.78177 -0.71125 1 1 C 1S -0.12275 0.29728 -0.19200 -0.15769 -0.23561 2 1PX 0.06975 0.02622 0.07723 -0.05049 0.09914 3 1PY -0.14569 -0.21974 -0.17950 0.02745 -0.05262 4 1PZ -0.03854 0.02909 -0.13143 -0.05508 -0.14959 5 2 C 1S -0.25272 -0.25438 -0.25934 0.11546 0.14288 6 1PX 0.09550 -0.02434 0.01102 -0.20798 0.15182 7 1PY 0.07597 -0.09356 -0.00390 0.09288 0.20953 8 1PZ -0.00892 0.07452 -0.23599 -0.02863 -0.07936 9 3 C 1S 0.13940 -0.08599 0.09977 -0.23471 0.21489 10 1PX 0.09621 0.17233 0.08283 -0.06622 -0.15745 11 1PY 0.17012 0.16611 -0.07857 0.21308 -0.01755 12 1PZ 0.03813 0.00585 -0.14141 0.11821 0.08788 13 4 C 1S -0.13212 -0.09619 0.13753 -0.23193 -0.18929 14 1PX -0.15860 0.21547 -0.08380 0.11206 0.07970 15 1PY -0.04406 0.11023 0.06661 -0.15638 0.15079 16 1PZ 0.09113 -0.06165 0.12449 -0.15730 0.06721 17 5 C 1S 0.29200 -0.27856 -0.07679 0.18791 -0.12189 18 1PX -0.05383 -0.08598 0.09174 0.02593 -0.15022 19 1PY -0.10967 -0.05331 0.03740 -0.19390 -0.17944 20 1PZ 0.03070 0.04268 0.22878 0.00999 0.10685 21 6 C 1S 0.24439 0.25832 0.20500 0.09717 0.25344 22 1PX 0.04704 -0.09452 0.03853 0.04101 0.04556 23 1PY -0.05022 -0.01296 -0.04204 -0.09847 -0.17992 24 1PZ -0.11036 0.22340 -0.01755 -0.16543 -0.06189 25 7 H 1S 0.14630 0.15921 -0.01004 0.13131 -0.21016 26 8 H 1S -0.07065 0.16941 -0.15577 -0.09628 -0.21025 27 9 H 1S -0.10411 -0.11229 -0.21297 0.12249 0.08038 28 10 C 1S 0.35679 0.25817 -0.04424 0.22970 -0.22851 29 1PX -0.01827 0.05802 0.02386 0.01096 -0.14627 30 1PY -0.02966 0.02775 -0.04969 0.15084 -0.19097 31 1PZ -0.00110 -0.01477 -0.05580 0.06188 -0.00920 32 11 C 1S -0.34421 0.26679 -0.15445 0.18241 0.19667 33 1PX 0.02560 0.05472 -0.06228 0.11301 0.19231 34 1PY 0.00378 0.04892 0.02781 -0.04972 0.06940 35 1PZ -0.01146 -0.00269 0.06758 -0.10018 -0.07213 36 12 H 1S 0.14468 -0.12888 -0.11384 0.16713 -0.05047 37 13 H 1S 0.13024 0.14228 0.11792 0.08617 0.22390 38 14 H 1S -0.15028 0.11525 -0.12067 0.16471 0.13534 39 15 O 1S -0.03302 0.24657 -0.16066 -0.17599 0.11020 40 1PX 0.16631 -0.16557 -0.25353 -0.01026 -0.05147 41 1PY -0.14516 0.05288 0.23303 -0.01066 -0.10417 42 1PZ -0.00935 -0.02287 0.10502 0.08419 -0.02106 43 16 S 1S -0.21738 -0.00728 0.33781 0.32146 -0.14080 44 1PX -0.08171 -0.04177 0.06322 0.02667 0.02120 45 1PY 0.12363 -0.07124 -0.15105 -0.02301 0.03158 46 1PZ -0.08429 -0.14072 -0.05572 0.14782 0.01517 47 1D 0 -0.01350 -0.00604 -0.00528 0.01009 -0.00384 48 1D+1 -0.00535 -0.02055 -0.01414 0.01428 0.00828 49 1D-1 -0.03020 0.00416 0.03046 0.01160 0.00746 50 1D+2 -0.01432 -0.01937 0.00575 0.00795 -0.00061 51 1D-2 0.01013 -0.01325 -0.01609 0.00288 0.00888 52 17 O 1S 0.26459 0.07047 -0.32535 -0.28471 0.10186 53 1PX -0.01749 -0.01590 0.02109 0.00553 0.01503 54 1PY 0.00725 -0.02033 -0.10764 -0.07515 0.07277 55 1PZ -0.00595 -0.03422 0.01734 0.08616 -0.01554 56 18 H 1S 0.15716 0.11115 -0.06645 0.18518 -0.15602 57 19 H 1S -0.14332 0.16642 -0.07919 0.10400 0.18412 11 12 13 14 15 O O O O O Eigenvalues -- -0.64583 -0.63743 -0.61285 -0.59758 -0.55686 1 1 C 1S -0.00900 0.06902 0.12736 -0.07231 -0.03175 2 1PX 0.04082 -0.12191 0.06595 0.08613 -0.08249 3 1PY 0.10140 -0.12343 -0.12987 -0.28633 0.02043 4 1PZ -0.31049 0.11066 0.12410 -0.12279 0.32009 5 2 C 1S -0.03933 -0.09291 -0.18192 0.02272 0.02713 6 1PX 0.03831 -0.17854 0.27250 -0.02766 -0.00062 7 1PY -0.25279 -0.00764 -0.00509 0.21212 0.06933 8 1PZ -0.14375 -0.11592 -0.12954 -0.21898 -0.02194 9 3 C 1S -0.06080 0.09490 0.17936 -0.07958 -0.00305 10 1PX 0.00943 0.14692 -0.11184 -0.22339 -0.07291 11 1PY -0.08485 0.04469 0.11452 -0.00197 -0.20174 12 1PZ -0.04625 -0.18052 0.13658 -0.02731 -0.15700 13 4 C 1S -0.13296 -0.04521 -0.16883 0.09432 -0.01329 14 1PX -0.08602 0.00467 -0.16851 -0.05677 -0.31451 15 1PY 0.06054 0.27537 -0.15174 -0.07016 0.02933 16 1PZ 0.08823 0.03584 -0.02144 -0.17570 0.13281 17 5 C 1S -0.00310 0.00701 0.10550 -0.15530 0.04806 18 1PX -0.22771 -0.25607 0.09898 -0.08475 0.06343 19 1PY 0.10777 -0.07952 0.05463 0.33899 0.12039 20 1PZ 0.16824 -0.21661 -0.14357 -0.10920 -0.00452 21 6 C 1S -0.07356 -0.04201 -0.12471 0.08092 -0.01294 22 1PX -0.09451 -0.13056 -0.02541 -0.11202 0.12366 23 1PY 0.35229 -0.07640 0.15401 -0.03463 -0.30891 24 1PZ -0.13265 0.06234 0.12451 0.30432 -0.00196 25 7 H 1S 0.13853 0.00255 -0.18870 -0.01806 0.19628 26 8 H 1S -0.21416 0.14008 0.14542 -0.10115 0.21352 27 9 H 1S -0.19357 -0.05835 -0.21354 0.02082 0.03604 28 10 C 1S 0.06498 -0.07405 -0.03145 0.03945 0.00612 29 1PX 0.13014 0.04974 -0.21846 -0.09901 0.20024 30 1PY 0.11632 -0.17544 -0.18254 0.22720 0.19787 31 1PZ -0.02285 -0.17641 0.04944 0.10604 -0.08008 32 11 C 1S 0.10175 -0.00699 0.07306 0.00689 0.00781 33 1PX 0.23661 0.03103 0.22973 -0.14676 0.29831 34 1PY 0.11364 0.19700 -0.15276 -0.11132 0.15655 35 1PZ -0.08984 0.04078 -0.26045 -0.05397 -0.14927 36 12 H 1S -0.17239 0.06877 0.11843 -0.20891 -0.01390 37 13 H 1S -0.28085 0.02039 -0.15038 0.08986 0.21573 38 14 H 1S 0.08708 -0.09516 0.26888 0.03706 0.07063 39 15 O 1S -0.12996 -0.08870 -0.09068 -0.00583 -0.06459 40 1PX 0.13119 0.34377 0.07780 0.30160 0.07701 41 1PY -0.04547 -0.25975 0.11967 0.03298 0.24058 42 1PZ 0.21843 0.04068 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0.00000 41 42 43 44 45 41 1PY 1.62678 42 1PZ 0.00000 1.64283 43 16 S 1S 0.00000 0.00000 1.85390 44 1PX 0.00000 0.00000 0.00000 1.02925 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77197 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.80364 47 1D 0 0.00000 0.06432 48 1D+1 0.00000 0.00000 0.05042 49 1D-1 0.00000 0.00000 0.00000 0.06979 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08177 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.09776 52 17 O 1S 0.00000 1.88306 53 1PX 0.00000 0.00000 1.73703 54 1PY 0.00000 0.00000 0.00000 1.40800 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62471 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83919 57 19 H 1S 0.00000 0.83925 Gross orbital populations: 1 1 1 C 1S 1.10951 2 1PX 0.99175 3 1PY 0.94931 4 1PZ 1.04493 5 2 C 1S 1.13416 6 1PX 1.09043 7 1PY 1.05867 8 1PZ 1.13052 9 3 C 1S 1.08585 10 1PX 0.92680 11 1PY 0.95273 12 1PZ 0.94932 13 4 C 1S 1.10895 14 1PX 0.97837 15 1PY 0.97741 16 1PZ 0.98104 17 5 C 1S 1.10023 18 1PX 0.81765 19 1PY 0.97515 20 1PZ 0.95052 21 6 C 1S 1.12904 22 1PX 1.03428 23 1PY 1.07423 24 1PZ 1.01295 25 7 H 1S 0.83732 26 8 H 1S 0.85037 27 9 H 1S 0.82107 28 10 C 1S 1.12045 29 1PX 1.10788 30 1PY 1.04006 31 1PZ 1.08958 32 11 C 1S 1.12106 33 1PX 1.03326 34 1PY 1.12318 35 1PZ 1.03553 36 12 H 1S 0.85105 37 13 H 1S 0.83579 38 14 H 1S 0.84308 39 15 O 1S 1.88039 40 1PX 1.42246 41 1PY 1.62678 42 1PZ 1.64283 43 16 S 1S 1.85390 44 1PX 1.02925 45 1PY 0.77197 46 1PZ 0.80364 47 1D 0 0.06432 48 1D+1 0.05042 49 1D-1 0.06979 50 1D+2 0.08177 51 1D-2 0.09776 52 17 O 1S 1.88306 53 1PX 1.73703 54 1PY 1.40800 55 1PZ 1.62471 56 18 H 1S 0.83919 57 19 H 1S 0.83925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095497 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914698 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045765 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843557 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837317 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850369 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821067 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357971 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313034 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851049 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835794 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843076 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572466 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822815 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652799 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839186 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839253 Mulliken charges: 1 1 C -0.095497 2 C -0.413784 3 C 0.085302 4 C -0.045765 5 C 0.156443 6 C -0.250504 7 H 0.162683 8 H 0.149631 9 H 0.178933 10 C -0.357971 11 C -0.313034 12 H 0.148951 13 H 0.164206 14 H 0.156924 15 O -0.572466 16 S 1.177185 17 O -0.652799 18 H 0.160814 19 H 0.160747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054134 2 C -0.234851 3 C 0.085302 4 C -0.045765 5 C 0.305394 6 C -0.086297 10 C -0.034474 11 C 0.004637 15 O -0.572466 16 S 1.177185 17 O -0.652799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7521 Y= -1.5047 Z= 3.4665 Tot= 3.8531 N-N= 3.528901983004D+02 E-N=-6.338534733864D+02 KE=-3.453798264625D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173157 -0.998977 2 O -1.112571 -0.981386 3 O -1.038705 -0.956375 4 O -1.011958 -1.000514 5 O -0.983701 -0.946577 6 O -0.902967 -0.878602 7 O -0.865640 -0.847380 8 O -0.798896 -0.727875 9 O -0.781766 -0.749940 10 O -0.711253 -0.715702 11 O -0.645826 -0.621740 12 O -0.637429 -0.551234 13 O -0.612848 -0.594917 14 O -0.597583 -0.545204 15 O -0.556863 -0.514576 16 O -0.547887 -0.456041 17 O -0.527916 -0.491709 18 O -0.518998 -0.510545 19 O -0.504756 -0.471547 20 O -0.494092 -0.420215 21 O -0.472702 -0.400098 22 O -0.466970 -0.399230 23 O -0.452841 -0.421838 24 O -0.433232 -0.421798 25 O -0.409330 -0.345913 26 O -0.397336 -0.289740 27 O -0.387821 -0.366229 28 O -0.359966 -0.363864 29 O -0.321802 -0.279223 30 V -0.009062 -0.212976 31 V -0.001534 -0.249624 32 V 0.017757 -0.190488 33 V 0.034646 -0.195761 34 V 0.041540 -0.142051 35 V 0.063454 -0.236756 36 V 0.113925 -0.216601 37 V 0.116412 -0.147274 38 V 0.127119 -0.230132 39 V 0.135554 -0.201928 40 V 0.136112 -0.215271 41 V 0.148384 -0.241338 42 V 0.183358 -0.238117 43 V 0.188911 -0.256806 44 V 0.201586 -0.212301 45 V 0.202741 -0.185819 46 V 0.203968 -0.172413 47 V 0.204295 -0.194652 48 V 0.206999 -0.170534 49 V 0.209797 -0.163554 50 V 0.211883 -0.215529 51 V 0.213577 -0.224313 52 V 0.221286 -0.246480 53 V 0.223979 -0.241785 54 V 0.228192 -0.129245 55 V 0.232179 -0.121977 56 V 0.235250 -0.247471 57 V 0.267592 -0.036160 Total kinetic energy from orbitals=-3.453798264625D+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 0.000053509 0.000064386 -0.000014162 2 6 -0.000008113 0.000054947 -0.000031334 3 6 0.000020857 0.000030903 0.000002404 4 6 -0.000023163 0.000047619 -0.000036647 5 6 -0.000034793 0.000052626 -0.000043333 6 6 0.000053234 0.000067117 -0.000016519 7 1 0.000019770 -0.000011093 0.000020212 8 1 0.000009198 0.000006684 0.000000392 9 1 -0.000000534 0.000004396 -0.000002438 10 6 0.000170192 -0.000080994 0.000167512 11 6 0.000046288 -0.000014822 0.000045596 12 1 -0.000003712 0.000005366 -0.000004756 13 1 0.000009151 0.000007118 -0.000000282 14 1 0.000004493 -0.000001821 0.000004660 15 8 -0.000097255 -0.000046606 0.000024501 16 16 -0.000149537 -0.000047864 0.000065357 17 8 -0.000097966 -0.000122391 -0.000210322 18 1 0.000020138 -0.000010645 0.000020362 19 1 0.000008245 -0.000004927 0.000008797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210322 RMS 0.000060800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342945 RMS 0.000097292 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 0.01290 0.01765 Eigenvalues --- 0.01912 0.02063 0.02944 0.02945 0.02971 Eigenvalues --- 0.02971 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08018 0.08268 0.10585 0.11366 0.12623 Eigenvalues --- 0.14126 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 0.28597 0.29763 Eigenvalues --- 0.31003 0.31956 0.32771 0.33193 0.33871 Eigenvalues --- 0.35621 0.35753 0.35872 0.35910 0.36002 Eigenvalues --- 0.36060 0.37376 0.51696 0.58261 0.58733 Eigenvalues --- 0.93315 RFO step: Lambda=-1.74113628D-05 EMin= 8.59096030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00610714 RMS(Int)= 0.00001413 Iteration 2 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82033 -0.00008 0.00000 -0.00020 -0.00020 2.82012 R2 2.53723 -0.00006 0.00000 0.00010 0.00009 2.53732 R3 2.04678 0.00000 0.00000 -0.00001 -0.00001 2.04677 R4 2.85318 0.00006 0.00000 0.00017 0.00017 2.85334 R5 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55217 0.00029 0.00000 0.00142 0.00142 3.55360 R7 2.80492 -0.00001 0.00000 -0.00003 -0.00003 2.80489 R8 2.52344 0.00004 0.00000 0.00007 0.00007 2.52351 R9 2.88489 0.00005 0.00000 0.00020 0.00020 2.88509 R10 2.51958 0.00001 0.00000 0.00002 0.00002 2.51960 R11 2.86158 -0.00009 0.00000 -0.00001 -0.00001 2.86157 R12 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 R13 2.72930 0.00006 0.00000 -0.00003 -0.00003 2.72927 R14 2.03988 0.00000 0.00000 -0.00001 -0.00001 2.03987 R15 2.04222 0.00000 0.00000 0.00001 0.00001 2.04223 R16 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R19 3.21629 0.00000 0.00000 -0.00033 -0.00033 3.21596 R20 2.75142 -0.00003 0.00000 -0.00003 -0.00003 2.75139 A1 2.02691 0.00004 0.00000 -0.00018 -0.00018 2.02673 A2 2.07108 -0.00002 0.00000 0.00007 0.00007 2.07115 A3 2.18519 -0.00002 0.00000 0.00010 0.00010 2.18529 A4 1.92831 -0.00017 0.00000 -0.00229 -0.00229 1.92602 A5 1.98885 0.00003 0.00000 -0.00028 -0.00028 1.98857 A6 1.83006 -0.00013 0.00000 -0.00085 -0.00085 1.82921 A7 1.97250 -0.00003 0.00000 -0.00007 -0.00007 1.97243 A8 1.80770 0.00030 0.00000 0.00353 0.00353 1.81124 A9 1.92216 0.00001 0.00000 0.00031 0.00031 1.92247 A10 1.96168 -0.00002 0.00000 -0.00009 -0.00010 1.96158 A11 2.13935 0.00004 0.00000 0.00026 0.00025 2.13960 A12 2.18191 -0.00002 0.00000 0.00000 -0.00001 2.18190 A13 1.96047 0.00001 0.00000 0.00008 0.00007 1.96054 A14 2.19227 -0.00003 0.00000 -0.00012 -0.00013 2.19215 A15 2.13043 0.00002 0.00000 0.00007 0.00006 2.13049 A16 1.89752 -0.00014 0.00000 -0.00079 -0.00079 1.89673 A17 1.99575 0.00000 0.00000 -0.00009 -0.00009 1.99566 A18 1.89060 0.00028 0.00000 0.00156 0.00156 1.89216 A19 2.00231 0.00003 0.00000 -0.00003 -0.00003 2.00228 A20 1.86499 -0.00012 0.00000 -0.00034 -0.00034 1.86465 A21 1.80306 -0.00002 0.00000 -0.00014 -0.00014 1.80292 A22 2.00651 0.00002 0.00000 0.00011 0.00011 2.00662 A23 2.19885 -0.00001 0.00000 -0.00004 -0.00004 2.19881 A24 2.07753 -0.00001 0.00000 -0.00008 -0.00008 2.07744 A25 2.15403 0.00000 0.00000 0.00001 0.00000 2.15404 A26 2.15734 0.00000 0.00000 0.00004 0.00003 2.15737 A27 1.97167 0.00000 0.00000 -0.00001 -0.00001 1.97165 A28 2.15657 0.00000 0.00000 0.00001 0.00001 2.15658 A29 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A30 1.97301 0.00000 0.00000 -0.00001 -0.00001 1.97300 A31 2.03548 0.00005 0.00000 -0.00010 -0.00010 2.03538 A32 1.69107 -0.00007 0.00000 -0.00002 -0.00002 1.69105 A33 1.86502 0.00034 0.00000 0.00242 0.00242 1.86745 A34 1.94607 -0.00016 0.00000 -0.00089 -0.00089 1.94518 D1 -0.88111 -0.00012 0.00000 -0.00153 -0.00153 -0.88264 D2 -3.12404 0.00003 0.00000 0.00077 0.00077 -3.12327 D3 1.05612 0.00009 0.00000 0.00113 0.00113 1.05724 D4 2.25589 -0.00013 0.00000 -0.00249 -0.00249 2.25340 D5 0.01295 0.00003 0.00000 -0.00018 -0.00018 0.01277 D6 -2.09007 0.00008 0.00000 0.00017 0.00017 -2.08991 D7 -0.03332 -0.00002 0.00000 -0.00139 -0.00139 -0.03471 D8 3.13470 -0.00001 0.00000 -0.00077 -0.00077 3.13393 D9 3.11321 -0.00001 0.00000 -0.00036 -0.00036 3.11285 D10 -0.00196 0.00000 0.00000 0.00026 0.00026 -0.00170 D11 0.85580 0.00014 0.00000 0.00539 0.00539 0.86119 D12 -2.30873 0.00018 0.00000 0.01285 0.01285 -2.29588 D13 3.10758 0.00002 0.00000 0.00301 0.00301 3.11059 D14 -0.05695 0.00006 0.00000 0.01047 0.01047 -0.04648 D15 -1.09587 0.00021 0.00000 0.00554 0.00554 -1.09032 D16 2.02279 0.00025 0.00000 0.01300 0.01300 2.03579 D17 -0.93976 -0.00003 0.00000 -0.00022 -0.00022 -0.93998 D18 -2.94664 0.00007 0.00000 0.00008 0.00008 -2.94656 D19 1.08273 -0.00014 0.00000 -0.00164 -0.00164 1.08108 D20 -0.92416 -0.00004 0.00000 -0.00134 -0.00134 -0.92550 D21 -3.08644 0.00000 0.00000 0.00046 0.00046 -3.08597 D22 1.18987 0.00010 0.00000 0.00076 0.00076 1.19063 D23 0.02218 -0.00007 0.00000 -0.00554 -0.00554 0.01664 D24 -3.12415 -0.00003 0.00000 0.00059 0.00059 -3.12356 D25 -3.09581 -0.00011 0.00000 -0.01321 -0.01321 -3.10903 D26 0.04104 -0.00007 0.00000 -0.00709 -0.00709 0.03395 D27 -3.11194 -0.00005 0.00000 -0.00508 -0.00508 -3.11703 D28 0.01007 0.00001 0.00000 -0.00333 -0.00333 0.00673 D29 0.00376 -0.00001 0.00000 0.00333 0.00333 0.00709 D30 3.12577 0.00005 0.00000 0.00508 0.00508 3.13085 D31 -0.89191 -0.00004 0.00000 0.00264 0.00264 -0.88927 D32 3.12849 0.00004 0.00000 0.00344 0.00344 3.13193 D33 1.12863 -0.00011 0.00000 0.00266 0.00266 1.13129 D34 2.25423 -0.00009 0.00000 -0.00324 -0.00324 2.25099 D35 -0.00856 0.00000 0.00000 -0.00244 -0.00244 -0.01100 D36 -2.00842 -0.00015 0.00000 -0.00322 -0.00322 -2.01164 D37 -3.12857 -0.00003 0.00000 -0.00353 -0.00353 -3.13210 D38 0.00044 -0.00001 0.00000 -0.00297 -0.00297 -0.00253 D39 0.00785 0.00002 0.00000 0.00316 0.00316 0.01100 D40 3.13686 0.00004 0.00000 0.00371 0.00371 3.14057 D41 0.92730 0.00011 0.00000 0.00141 0.00141 0.92871 D42 -2.23875 0.00010 0.00000 0.00084 0.00084 -2.23791 D43 -3.09672 0.00001 0.00000 0.00057 0.00057 -3.09616 D44 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D45 -1.10971 -0.00008 0.00000 0.00016 0.00016 -1.10955 D46 2.00742 -0.00009 0.00000 -0.00041 -0.00041 2.00701 D47 -1.00256 0.00014 0.00000 0.00097 0.00098 -1.00159 D48 1.03903 0.00005 0.00000 0.00067 0.00067 1.03970 D49 -3.12563 0.00002 0.00000 0.00041 0.00041 -3.12522 D50 -0.05811 -0.00001 0.00000 -0.00055 -0.00055 -0.05866 D51 1.88263 0.00029 0.00000 0.00188 0.00188 1.88452 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.018793 0.001800 NO RMS Displacement 0.006106 0.001200 NO Predicted change in Energy=-8.715702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119059 -1.253913 1.565427 2 6 0 -0.422450 0.168811 1.232405 3 6 0 0.800273 0.846973 0.662390 4 6 0 1.432243 0.054786 -0.422113 5 6 0 0.676763 -1.240234 -0.710315 6 6 0 0.462272 -1.977218 0.595012 7 1 0 2.090087 2.543087 0.679985 8 1 0 -0.372185 -1.621956 2.552132 9 1 0 -0.882960 0.734731 2.061570 10 6 0 1.230009 2.035675 1.093157 11 6 0 2.533111 0.396277 -1.092338 12 1 0 1.115269 -1.853914 -1.522500 13 1 0 0.755220 -3.013762 0.665569 14 1 0 2.960991 -0.202985 -1.883794 15 8 0 -0.631686 -0.901448 -1.219323 16 16 0 -1.605725 0.079088 -0.226369 17 8 0 -1.724192 1.427811 -0.761872 18 1 0 0.746431 2.597395 1.878580 19 1 0 3.084439 1.308555 -0.906505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492345 0.000000 3 C 2.464624 1.509924 0.000000 4 C 2.840695 2.488035 1.484283 0.000000 5 C 2.410917 2.639666 2.501201 1.526724 0.000000 6 C 1.342692 2.407165 2.845143 2.470715 1.514276 7 H 4.481244 3.500742 2.130899 2.799825 4.271291 8 H 1.083104 2.225096 3.322859 3.861808 3.448125 9 H 2.187329 1.104468 2.191706 3.462827 3.743871 10 C 3.586700 2.497037 1.335383 2.502172 3.780234 11 C 4.101323 3.767162 2.506976 1.333314 2.504023 12 H 3.379181 3.747733 3.488232 2.225862 1.108394 13 H 2.161291 3.440491 3.860999 3.325267 2.246022 14 H 4.742181 4.614824 3.500595 2.130733 2.769590 15 O 2.853392 2.683319 2.940804 2.410338 1.444266 16 S 2.682834 1.880482 2.677381 3.044365 2.680404 17 O 3.896719 2.693836 2.956149 3.458860 3.589667 18 H 3.959761 2.771614 2.132133 3.496911 4.629753 19 H 4.789477 4.262889 2.809254 2.129864 3.511654 6 7 8 9 10 6 C 0.000000 7 H 4.805222 0.000000 8 H 2.157046 5.187996 0.000000 9 H 3.363794 3.744053 2.460796 0.000000 10 C 4.115930 1.080700 4.251341 2.663628 0.000000 11 C 3.573374 2.818899 5.078993 4.661676 3.026895 12 H 2.219340 5.013464 4.343841 4.851759 4.688681 13 H 1.079453 5.714949 2.601401 4.322460 5.089703 14 H 3.941570 3.856468 5.727214 5.587590 4.107327 15 O 2.376097 4.783329 3.848421 3.674844 4.176143 16 S 3.029798 4.533409 3.483567 2.487353 3.689278 17 O 4.268019 4.227471 4.702300 3.026525 3.540895 18 H 4.759766 1.801386 4.416774 2.481514 1.079937 19 H 4.463924 2.242712 5.700729 4.987885 2.822457 11 12 13 14 15 11 C 0.000000 12 H 2.694192 0.000000 13 H 4.228416 2.502505 0.000000 14 H 1.081017 2.502556 4.389207 0.000000 15 O 3.422887 2.012700 3.152490 3.719771 0.000000 16 S 4.240339 3.580539 3.991909 4.866365 1.701810 17 O 4.392937 4.405771 5.283242 5.086172 2.613098 18 H 4.106519 5.614048 5.740780 5.186700 4.872176 19 H 1.082011 3.776015 5.155492 1.804186 4.334922 16 17 18 19 16 S 0.000000 17 O 1.455971 0.000000 18 H 4.037984 3.800511 0.000000 19 H 4.896102 4.812283 3.857990 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 -0.339686 -0.998568 1.699219 2 6 0 -0.463925 0.389744 1.166071 3 6 0 0.838694 0.831686 0.543381 4 6 0 1.382090 -0.173332 -0.404118 5 6 0 0.478088 -1.396818 -0.533530 6 6 0 0.160513 -1.913953 0.853824 7 1 0 2.324931 2.348269 0.365036 8 1 0 -0.647059 -1.192809 2.719467 9 1 0 -0.861720 1.116365 1.896572 10 6 0 1.404817 2.009234 0.819302 11 6 0 2.523975 -0.061848 -1.083380 12 1 0 0.848039 -2.165409 -1.241301 13 1 0 0.324384 -2.957950 1.073909 14 1 0 2.884894 -0.812113 -1.772899 15 8 0 -0.773485 -0.979182 -1.120939 16 16 0 -1.632424 0.238897 -0.299558 17 8 0 -1.579789 1.504267 -1.017834 18 1 0 0.984121 2.728371 1.506413 19 1 0 3.179985 0.795369 -1.008696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590031 1.1216103 0.9666572 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 352.8209695682 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\Ex3_altexoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002553 -0.002457 0.001682 Ang= 0.45 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) = -0.323535399543E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 0.000099283 -0.000111510 -0.000012166 2 6 -0.000126454 0.000227625 -0.000252542 3 6 -0.000023166 0.000042114 0.000080656 4 6 0.000025165 -0.000100007 0.000070427 5 6 -0.000050370 0.000097852 -0.000110484 6 6 -0.000036897 -0.000025040 0.000043935 7 1 -0.000023836 0.000011385 -0.000018002 8 1 0.000000865 -0.000011193 -0.000005912 9 1 -0.000053293 0.000040458 -0.000085350 10 6 0.000096677 -0.000123714 0.000124477 11 6 -0.000007553 -0.000010905 0.000008814 12 1 0.000001598 0.000012290 -0.000017924 13 1 0.000009706 0.000000066 0.000005309 14 1 -0.000015750 0.000011956 -0.000021740 15 8 0.000076646 -0.000000459 0.000019976 16 16 0.000020100 0.000077793 0.000272109 17 8 0.000043848 -0.000168449 -0.000041560 18 1 -0.000015509 0.000008185 -0.000033640 19 1 -0.000021059 0.000021552 -0.000026383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272109 RMS 0.000082005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191638 RMS 0.000047804 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= -1.08D-05 DEPred=-8.72D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 5.0454D-01 9.4772D-02 Trust test= 1.24D+00 RLast= 3.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00632 0.01205 0.01258 0.01297 0.01767 Eigenvalues --- 0.01906 0.02069 0.02944 0.02958 0.02971 Eigenvalues --- 0.03062 0.04957 0.05275 0.05360 0.07035 Eigenvalues --- 0.07711 0.08248 0.10411 0.11292 0.12052 Eigenvalues --- 0.13440 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.18329 0.20707 0.22807 Eigenvalues --- 0.24997 0.25022 0.28346 0.28613 0.29870 Eigenvalues --- 0.31310 0.32098 0.32771 0.33199 0.33976 Eigenvalues --- 0.35621 0.35753 0.35872 0.35911 0.36004 Eigenvalues --- 0.36060 0.37546 0.51660 0.58319 0.58737 Eigenvalues --- 0.93421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.64397472D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31325 -0.31325 Iteration 1 RMS(Cart)= 0.00489599 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82012 0.00014 -0.00006 0.00059 0.00052 2.82065 R2 2.53732 -0.00003 0.00003 0.00002 0.00005 2.53737 R3 2.04677 0.00000 0.00000 -0.00001 -0.00001 2.04676 R4 2.85334 -0.00007 0.00005 -0.00036 -0.00031 2.85303 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08706 R6 3.55360 -0.00019 0.00045 -0.00122 -0.00077 3.55283 R7 2.80489 0.00002 -0.00001 0.00008 0.00007 2.80496 R8 2.52351 -0.00005 0.00002 -0.00012 -0.00010 2.52341 R9 2.88509 -0.00004 0.00006 -0.00014 -0.00008 2.88501 R10 2.51960 -0.00001 0.00001 -0.00003 -0.00002 2.51958 R11 2.86157 0.00002 0.00000 0.00024 0.00024 2.86180 R12 2.09456 0.00001 0.00000 0.00003 0.00003 2.09459 R13 2.72927 -0.00008 -0.00001 -0.00043 -0.00044 2.72883 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 2.04223 -0.00001 0.00000 -0.00003 -0.00002 2.04220 R16 2.04079 -0.00001 0.00000 -0.00005 -0.00005 2.04074 R17 2.04283 0.00000 0.00000 0.00001 0.00001 2.04284 R18 2.04470 0.00000 0.00000 0.00001 0.00001 2.04472 R19 3.21596 0.00002 -0.00010 -0.00010 -0.00020 3.21575 R20 2.75139 -0.00014 -0.00001 -0.00020 -0.00021 2.75118 A1 2.02673 0.00002 -0.00006 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00003 -0.00009 -0.00006 2.18524 A4 1.92602 -0.00007 -0.00072 -0.00116 -0.00188 1.92414 A5 1.98857 0.00006 -0.00009 0.00077 0.00068 1.98925 A6 1.82921 -0.00006 -0.00027 -0.00019 -0.00045 1.82875 A7 1.97243 -0.00002 -0.00002 0.00001 -0.00001 1.97242 A8 1.81124 0.00013 0.00111 0.00156 0.00266 1.81390 A9 1.92247 -0.00004 0.00010 -0.00095 -0.00085 1.92161 A10 1.96158 -0.00001 -0.00003 -0.00011 -0.00015 1.96142 A11 2.13960 0.00000 0.00008 0.00003 0.00010 2.13970 A12 2.18190 0.00001 0.00000 0.00010 0.00009 2.18199 A13 1.96054 0.00003 0.00002 0.00023 0.00025 1.96080 A14 2.19215 -0.00001 -0.00004 -0.00007 -0.00011 2.19204 A15 2.13049 -0.00002 0.00002 -0.00016 -0.00014 2.13035 A16 1.89673 -0.00003 -0.00025 0.00005 -0.00020 1.89653 A17 1.99566 0.00000 -0.00003 -0.00002 -0.00005 1.99561 A18 1.89216 0.00006 0.00049 0.00007 0.00056 1.89272 A19 2.00228 0.00002 -0.00001 0.00034 0.00033 2.00262 A20 1.86465 -0.00004 -0.00011 -0.00037 -0.00047 1.86418 A21 1.80292 0.00000 -0.00004 -0.00013 -0.00018 1.80274 A22 2.00662 -0.00002 0.00003 -0.00008 -0.00005 2.00657 A23 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A24 2.07744 0.00001 -0.00003 0.00006 0.00003 2.07747 A25 2.15404 0.00000 0.00000 0.00000 0.00000 2.15404 A26 2.15737 0.00000 0.00001 -0.00003 -0.00002 2.15735 A27 1.97165 0.00000 0.00000 0.00000 -0.00001 1.97164 A28 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A29 2.15354 0.00000 0.00000 -0.00001 -0.00001 2.15354 A30 1.97300 0.00000 0.00000 0.00000 0.00000 1.97300 A31 2.03538 0.00001 -0.00003 -0.00006 -0.00009 2.03529 A32 1.69105 0.00002 -0.00001 0.00024 0.00024 1.69129 A33 1.86745 0.00006 0.00076 0.00034 0.00110 1.86855 A34 1.94518 -0.00011 -0.00028 -0.00122 -0.00150 1.94369 D1 -0.88264 -0.00005 -0.00048 -0.00077 -0.00125 -0.88389 D2 -3.12327 -0.00002 0.00024 -0.00043 -0.00019 -3.12345 D3 1.05724 0.00003 0.00035 0.00043 0.00078 1.05802 D4 2.25340 -0.00004 -0.00078 -0.00094 -0.00172 2.25168 D5 0.01277 -0.00001 -0.00006 -0.00060 -0.00065 0.01212 D6 -2.08991 0.00004 0.00005 0.00026 0.00031 -2.08959 D7 -0.03471 0.00000 -0.00044 -0.00066 -0.00109 -0.03580 D8 3.13393 0.00000 -0.00024 -0.00043 -0.00068 3.13325 D9 3.11285 -0.00001 -0.00011 -0.00048 -0.00059 3.11226 D10 -0.00170 -0.00001 0.00008 -0.00026 -0.00018 -0.00187 D11 0.86119 0.00005 0.00169 0.00322 0.00491 0.86610 D12 -2.29588 0.00003 0.00402 0.00401 0.00804 -2.28784 D13 3.11059 0.00007 0.00094 0.00331 0.00425 3.11484 D14 -0.04648 0.00005 0.00328 0.00410 0.00738 -0.03911 D15 -1.09032 0.00009 0.00174 0.00314 0.00488 -1.08544 D16 2.03579 0.00007 0.00407 0.00394 0.00801 2.04380 D17 -0.93998 -0.00002 -0.00007 0.00041 0.00034 -0.93964 D18 -2.94656 0.00007 0.00002 0.00153 0.00156 -2.94500 D19 1.08108 -0.00007 -0.00052 -0.00031 -0.00083 1.08026 D20 -0.92550 0.00002 -0.00042 0.00081 0.00039 -0.92511 D21 -3.08597 -0.00004 0.00015 0.00012 0.00026 -3.08571 D22 1.19063 0.00006 0.00024 0.00125 0.00148 1.19211 D23 0.01664 -0.00005 -0.00174 -0.00383 -0.00556 0.01108 D24 -3.12356 -0.00009 0.00018 -0.00625 -0.00607 -3.12963 D25 -3.10903 -0.00003 -0.00414 -0.00464 -0.00878 -3.11780 D26 0.03395 -0.00006 -0.00222 -0.00707 -0.00929 0.02467 D27 -3.11703 0.00004 -0.00159 0.00081 -0.00078 -3.11781 D28 0.00673 -0.00002 -0.00104 -0.00186 -0.00290 0.00383 D29 0.00709 0.00001 0.00104 0.00170 0.00275 0.00984 D30 3.13085 -0.00004 0.00159 -0.00097 0.00062 3.13148 D31 -0.88927 -0.00003 0.00083 0.00221 0.00303 -0.88624 D32 3.13193 -0.00002 0.00108 0.00171 0.00279 3.13471 D33 1.13129 -0.00006 0.00083 0.00184 0.00267 1.13396 D34 2.25099 0.00001 -0.00101 0.00454 0.00352 2.25451 D35 -0.01100 0.00001 -0.00076 0.00404 0.00328 -0.00772 D36 -2.01164 -0.00003 -0.00101 0.00417 0.00316 -2.00848 D37 -3.13210 0.00005 -0.00111 0.00244 0.00133 -3.13077 D38 -0.00253 -0.00001 -0.00093 -0.00021 -0.00114 -0.00367 D39 0.01100 0.00000 0.00099 -0.00021 0.00078 0.01178 D40 3.14057 -0.00005 0.00116 -0.00286 -0.00170 3.13888 D41 0.92871 0.00002 0.00044 0.00019 0.00063 0.92934 D42 -2.23791 0.00002 0.00026 -0.00002 0.00024 -2.23767 D43 -3.09616 0.00001 0.00018 0.00049 0.00067 -3.09549 D44 0.02041 0.00001 0.00000 0.00028 0.00028 0.02069 D45 -1.10955 -0.00001 0.00005 0.00027 0.00032 -1.10923 D46 2.00701 -0.00001 -0.00013 0.00006 -0.00006 2.00695 D47 -1.00159 0.00005 0.00031 0.00096 0.00126 -1.00033 D48 1.03970 0.00002 0.00021 0.00086 0.00107 1.04077 D49 -3.12522 0.00002 0.00013 0.00101 0.00114 -3.12408 D50 -0.05866 0.00003 -0.00017 -0.00088 -0.00105 -0.05972 D51 1.88452 0.00007 0.00059 -0.00073 -0.00014 1.88438 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.015613 0.001800 NO RMS Displacement 0.004896 0.001200 NO Predicted change in Energy=-2.702392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120248 -1.251597 1.565760 2 6 0 -0.424407 0.170631 1.230089 3 6 0 0.800401 0.846984 0.662845 4 6 0 1.431363 0.055475 -0.422793 5 6 0 0.677533 -1.240808 -0.709407 6 6 0 0.463145 -1.975790 0.597212 7 1 0 2.096872 2.537845 0.688247 8 1 0 -0.374070 -1.618382 2.552749 9 1 0 -0.886807 0.737945 2.057189 10 6 0 1.234707 2.032010 1.098964 11 6 0 2.530026 0.398859 -1.095643 12 1 0 1.117148 -1.855147 -1.520514 13 1 0 0.757434 -3.011813 0.669862 14 1 0 2.956601 -0.199304 -1.888641 15 8 0 -0.631111 -0.905136 -1.219315 16 16 0 -1.606249 0.076854 -0.229067 17 8 0 -1.724949 1.423355 -0.769782 18 1 0 0.752061 2.592991 1.885451 19 1 0 3.079400 1.312787 -0.912109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492622 0.000000 3 C 2.463106 1.509760 0.000000 4 C 2.840823 2.487803 1.484321 0.000000 5 C 2.411007 2.639712 2.501409 1.526682 0.000000 6 C 1.342717 2.407365 2.843607 2.470606 1.514401 7 H 4.477222 3.500592 2.130843 2.799905 4.271554 8 H 1.083099 2.225428 3.321016 3.862025 3.448201 9 H 2.188011 1.104424 2.191519 3.462656 3.743885 10 C 3.582719 2.496915 1.335331 2.502220 3.780474 11 C 4.102563 3.766934 2.506930 1.333304 2.503880 12 H 3.379424 3.747797 3.488394 2.225803 1.108408 13 H 2.161323 3.440720 3.859042 3.325107 2.246158 14 H 4.744175 4.614601 3.500571 2.130721 2.769381 15 O 2.852658 2.683203 2.943073 2.410606 1.444033 16 S 2.682235 1.880074 2.679659 3.043858 2.680041 17 O 3.896818 2.694477 2.960070 3.457427 3.587942 18 H 3.955247 2.771535 2.132051 3.496917 4.629995 19 H 4.790996 4.262651 2.809143 2.129856 3.511538 6 7 8 9 10 6 C 0.000000 7 H 4.801068 0.000000 8 H 2.157034 5.182292 0.000000 9 H 3.364262 3.743793 2.461860 0.000000 10 C 4.112119 1.080687 4.245824 2.663386 0.000000 11 C 3.574452 2.818714 5.080728 4.661553 3.026769 12 H 2.219693 5.013667 4.344106 4.851795 4.688867 13 H 1.079457 5.709040 2.601387 4.323065 5.084493 14 H 3.943689 3.856354 5.730017 5.587467 4.107245 15 O 2.375598 4.789029 3.847500 3.674312 4.181210 16 S 3.029599 4.539939 3.482899 2.486283 3.695583 17 O 4.267389 4.239605 4.702791 3.027215 3.552778 18 H 4.755711 1.801348 4.410116 2.481245 1.079912 19 H 4.465151 2.242156 5.702933 4.987782 2.822159 11 12 13 14 15 11 C 0.000000 12 H 2.693934 0.000000 13 H 4.229867 2.503002 0.000000 14 H 1.081023 2.502183 4.392321 0.000000 15 O 3.421766 2.012374 3.152005 3.717240 0.000000 16 S 4.238326 3.580133 3.991858 4.863131 1.701702 17 O 4.388688 4.403372 5.282567 5.079545 2.611595 18 H 4.106373 5.614251 5.735112 5.186586 4.877461 19 H 1.082017 3.775764 5.157162 1.804193 4.333756 16 17 18 19 16 S 0.000000 17 O 1.455860 0.000000 18 H 4.045215 3.814956 0.000000 19 H 4.893810 4.807728 3.857690 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 -0.341134 -0.990662 1.702501 2 6 0 -0.460306 0.396641 1.164813 3 6 0 0.844796 0.829096 0.541064 4 6 0 1.379556 -0.179670 -0.407426 5 6 0 0.470300 -1.399841 -0.530680 6 6 0 0.153985 -1.910899 0.859347 7 1 0 2.344347 2.332705 0.364988 8 1 0 -0.647395 -1.180259 2.723952 9 1 0 -0.854074 1.127840 1.892857 10 6 0 1.421809 2.000693 0.819496 11 6 0 2.518309 -0.073512 -1.092752 12 1 0 0.835391 -2.172148 -1.236952 13 1 0 0.314348 -2.954737 1.082765 14 1 0 2.872361 -0.825759 -1.783680 15 8 0 -0.781177 -0.979786 -1.115992 16 16 0 -1.632478 0.245296 -0.297304 17 8 0 -1.575570 1.506307 -1.022659 18 1 0 1.007492 2.722455 1.507690 19 1 0 3.177272 0.781921 -1.023742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590281 1.1201837 0.9672748 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 352.8120857873 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\Ex3_altexoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001156 -0.001079 0.002388 Ang= 0.33 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) = -0.323570100851E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.000073567 -0.000097156 0.000009416 2 6 -0.000148708 0.000044512 -0.000180263 3 6 0.000048702 0.000014247 0.000035343 4 6 0.000010286 -0.000050074 0.000037174 5 6 0.000015500 0.000000462 -0.000006083 6 6 -0.000070458 -0.000028616 0.000040478 7 1 0.000015266 -0.000009881 0.000021717 8 1 0.000001619 0.000008426 -0.000009087 9 1 -0.000038692 0.000012838 -0.000018621 10 6 -0.000015291 0.000023098 -0.000018541 11 6 -0.000081562 0.000079432 -0.000111108 12 1 0.000023657 -0.000009016 0.000011515 13 1 0.000005372 0.000006497 0.000004108 14 1 0.000021348 -0.000019915 0.000017338 15 8 0.000060439 0.000000751 -0.000077975 16 16 0.000008545 0.000066196 0.000235452 17 8 0.000045567 -0.000032470 -0.000008823 18 1 0.000009037 -0.000003749 0.000003353 19 1 0.000015806 -0.000005580 0.000014607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235452 RMS 0.000058021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186665 RMS 0.000027676 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= -3.47D-06 DEPred=-2.70D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3386D-02 Trust test= 1.28D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01211 0.01285 0.01400 0.01768 Eigenvalues --- 0.01907 0.02078 0.02944 0.02960 0.02973 Eigenvalues --- 0.03289 0.04952 0.05277 0.05317 0.06986 Eigenvalues --- 0.07806 0.08418 0.10467 0.11250 0.12599 Eigenvalues --- 0.13500 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.18475 0.20725 0.23342 Eigenvalues --- 0.24998 0.25028 0.28346 0.28632 0.29884 Eigenvalues --- 0.31376 0.32190 0.32771 0.33210 0.34099 Eigenvalues --- 0.35625 0.35753 0.35873 0.35911 0.36003 Eigenvalues --- 0.36061 0.37506 0.51626 0.58347 0.58754 Eigenvalues --- 0.93357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.70135620D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39429 -0.39128 -0.00301 Iteration 1 RMS(Cart)= 0.00401648 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82065 0.00010 0.00021 0.00017 0.00038 2.82103 R2 2.53737 -0.00003 0.00002 -0.00011 -0.00009 2.53728 R3 2.04676 -0.00001 0.00000 -0.00004 -0.00005 2.04671 R4 2.85303 0.00004 -0.00012 0.00018 0.00006 2.85309 R5 2.08706 0.00001 -0.00003 0.00005 0.00001 2.08707 R6 3.55283 -0.00019 -0.00030 -0.00072 -0.00102 3.55181 R7 2.80496 0.00001 0.00003 0.00007 0.00009 2.80505 R8 2.52341 0.00001 -0.00004 0.00006 0.00002 2.52343 R9 2.88501 -0.00001 -0.00003 0.00009 0.00006 2.88507 R10 2.51958 0.00002 -0.00001 0.00005 0.00004 2.51962 R11 2.86180 0.00004 0.00009 0.00017 0.00026 2.86206 R12 2.09459 0.00001 0.00001 0.00002 0.00003 2.09462 R13 2.72883 -0.00001 -0.00017 -0.00001 -0.00019 2.72864 R14 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03986 R15 2.04220 0.00000 -0.00001 0.00000 -0.00001 2.04220 R16 2.04074 0.00000 -0.00002 -0.00001 -0.00003 2.04071 R17 2.04284 0.00001 0.00000 0.00002 0.00003 2.04286 R18 2.04472 0.00001 0.00000 0.00002 0.00003 2.04474 R19 3.21575 0.00008 -0.00008 0.00030 0.00022 3.21597 R20 2.75118 -0.00003 -0.00008 -0.00002 -0.00010 2.75108 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00011 2.02654 A2 2.07128 -0.00001 0.00005 -0.00002 0.00004 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18531 A4 1.92414 -0.00001 -0.00075 -0.00043 -0.00118 1.92296 A5 1.98925 0.00001 0.00027 -0.00001 0.00026 1.98951 A6 1.82875 0.00001 -0.00018 0.00027 0.00009 1.82884 A7 1.97242 0.00000 0.00000 0.00009 0.00009 1.97251 A8 1.81390 0.00001 0.00106 0.00045 0.00151 1.81541 A9 1.92161 -0.00003 -0.00034 -0.00032 -0.00065 1.92096 A10 1.96142 -0.00001 -0.00006 -0.00015 -0.00022 1.96120 A11 2.13970 0.00001 0.00004 0.00011 0.00015 2.13985 A12 2.18199 0.00000 0.00004 0.00005 0.00009 2.18208 A13 1.96080 0.00001 0.00010 0.00008 0.00018 1.96097 A14 2.19204 0.00000 -0.00004 -0.00005 -0.00009 2.19195 A15 2.13035 -0.00001 -0.00006 -0.00003 -0.00009 2.13027 A16 1.89653 0.00003 -0.00008 0.00053 0.00045 1.89699 A17 1.99561 -0.00001 -0.00002 -0.00008 -0.00010 1.99551 A18 1.89272 -0.00003 0.00023 -0.00053 -0.00031 1.89241 A19 2.00262 0.00000 0.00013 -0.00015 -0.00002 2.00260 A20 1.86418 0.00000 -0.00019 -0.00009 -0.00027 1.86390 A21 1.80274 0.00002 -0.00007 0.00025 0.00018 1.80292 A22 2.00657 -0.00001 -0.00002 0.00003 0.00001 2.00658 A23 2.19883 0.00000 0.00000 -0.00003 -0.00002 2.19881 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.15404 0.00000 0.00000 0.00004 0.00004 2.15408 A26 2.15735 0.00000 -0.00001 0.00003 0.00002 2.15737 A27 1.97164 -0.00001 0.00000 -0.00004 -0.00004 1.97160 A28 2.15657 0.00000 -0.00001 0.00000 0.00000 2.15657 A29 2.15354 0.00000 0.00000 0.00002 0.00002 2.15355 A30 1.97300 0.00000 0.00000 0.00000 0.00000 1.97300 A31 2.03529 -0.00002 -0.00004 -0.00025 -0.00029 2.03500 A32 1.69129 0.00002 0.00009 0.00015 0.00024 1.69152 A33 1.86855 -0.00003 0.00044 -0.00005 0.00039 1.86894 A34 1.94369 -0.00003 -0.00059 -0.00057 -0.00117 1.94252 D1 -0.88389 -0.00001 -0.00050 -0.00048 -0.00097 -0.88486 D2 -3.12345 -0.00001 -0.00007 -0.00023 -0.00030 -3.12375 D3 1.05802 0.00001 0.00031 -0.00001 0.00030 1.05832 D4 2.25168 0.00000 -0.00068 -0.00064 -0.00132 2.25036 D5 0.01212 -0.00001 -0.00026 -0.00039 -0.00065 0.01147 D6 -2.08959 0.00001 0.00012 -0.00017 -0.00005 -2.08964 D7 -0.03580 0.00002 -0.00044 -0.00014 -0.00058 -0.03638 D8 3.13325 0.00000 -0.00027 -0.00037 -0.00064 3.13262 D9 3.11226 0.00001 -0.00023 0.00003 -0.00020 3.11206 D10 -0.00187 0.00000 -0.00007 -0.00019 -0.00026 -0.00214 D11 0.86610 0.00001 0.00195 0.00211 0.00406 0.87016 D12 -2.28784 0.00000 0.00321 0.00221 0.00541 -2.28243 D13 3.11484 0.00002 0.00168 0.00181 0.00350 3.11834 D14 -0.03911 0.00001 0.00294 0.00191 0.00485 -0.03426 D15 -1.08544 -0.00001 0.00194 0.00176 0.00370 -1.08174 D16 2.04380 -0.00002 0.00320 0.00186 0.00505 2.04885 D17 -0.93964 0.00000 0.00013 0.00045 0.00058 -0.93906 D18 -2.94500 0.00003 0.00061 0.00103 0.00164 -2.94336 D19 1.08026 0.00000 -0.00033 0.00027 -0.00007 1.08019 D20 -0.92511 0.00003 0.00015 0.00085 0.00099 -0.92411 D21 -3.08571 -0.00001 0.00011 0.00047 0.00057 -3.08513 D22 1.19211 0.00002 0.00059 0.00105 0.00164 1.19375 D23 0.01108 -0.00003 -0.00221 -0.00278 -0.00499 0.00609 D24 -3.12963 -0.00004 -0.00239 -0.00399 -0.00639 -3.13602 D25 -3.11780 -0.00002 -0.00350 -0.00288 -0.00638 -3.12419 D26 0.02467 -0.00003 -0.00368 -0.00409 -0.00778 0.01689 D27 -3.11781 -0.00002 -0.00032 -0.00141 -0.00174 -3.11954 D28 0.00383 0.00001 -0.00116 0.00060 -0.00055 0.00328 D29 0.00984 -0.00003 0.00109 -0.00130 -0.00021 0.00963 D30 3.13148 0.00000 0.00026 0.00071 0.00097 3.13245 D31 -0.88624 0.00002 0.00120 0.00204 0.00325 -0.88299 D32 3.13471 0.00001 0.00111 0.00186 0.00297 3.13768 D33 1.13396 0.00001 0.00106 0.00194 0.00300 1.13696 D34 2.25451 0.00003 0.00138 0.00320 0.00458 2.25910 D35 -0.00772 0.00002 0.00128 0.00302 0.00430 -0.00342 D36 -2.00848 0.00003 0.00124 0.00310 0.00434 -2.00414 D37 -3.13077 -0.00002 0.00052 -0.00079 -0.00027 -3.13105 D38 -0.00367 0.00003 -0.00046 0.00174 0.00128 -0.00239 D39 0.01178 -0.00004 0.00032 -0.00211 -0.00179 0.00999 D40 3.13888 0.00001 -0.00066 0.00042 -0.00024 3.13864 D41 0.92934 -0.00002 0.00025 -0.00039 -0.00014 0.92920 D42 -2.23767 -0.00001 0.00010 -0.00018 -0.00008 -2.23775 D43 -3.09549 -0.00001 0.00026 -0.00016 0.00010 -3.09539 D44 0.02069 0.00000 0.00011 0.00005 0.00016 0.02085 D45 -1.10923 0.00001 0.00013 0.00001 0.00014 -1.10909 D46 2.00695 0.00002 -0.00003 0.00022 0.00019 2.00714 D47 -1.00033 -0.00002 0.00050 0.00025 0.00075 -0.99957 D48 1.04077 -0.00001 0.00042 0.00056 0.00098 1.04175 D49 -3.12408 0.00000 0.00045 0.00046 0.00092 -3.12316 D50 -0.05972 0.00002 -0.00042 -0.00072 -0.00114 -0.06085 D51 1.88438 -0.00001 -0.00005 -0.00087 -0.00092 1.88346 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012777 0.001800 NO RMS Displacement 0.004017 0.001200 NO Predicted change in Energy=-1.018897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121525 -1.250196 1.566227 2 6 0 -0.425966 0.171670 1.228390 3 6 0 0.800586 0.846811 0.663392 4 6 0 1.430653 0.055979 -0.423326 5 6 0 0.678484 -1.241673 -0.708264 6 6 0 0.463474 -1.975131 0.599268 7 1 0 2.102216 2.533635 0.695008 8 1 0 -0.376157 -1.615846 2.553401 9 1 0 -0.890017 0.739918 2.053932 10 6 0 1.237837 2.029445 1.103076 11 6 0 2.526584 0.401751 -1.099439 12 1 0 1.119380 -1.856768 -1.518123 13 1 0 0.758698 -3.010757 0.673651 14 1 0 2.952757 -0.196051 -1.892945 15 8 0 -0.630041 -0.907949 -1.219477 16 16 0 -1.605924 0.075740 -0.231457 17 8 0 -1.723140 1.420895 -0.775691 18 1 0 0.756271 2.589531 1.890844 19 1 0 3.074680 1.316755 -0.917369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492823 0.000000 3 C 2.462283 1.509791 0.000000 4 C 2.841420 2.487686 1.484371 0.000000 5 C 2.411098 2.639692 2.501623 1.526711 0.000000 6 C 1.342671 2.407416 2.842731 2.471142 1.514539 7 H 4.474530 3.500725 2.130871 2.800080 4.271901 8 H 1.083075 2.225612 3.319870 3.862702 3.448293 9 H 2.188376 1.104432 2.191613 3.462671 3.743878 10 C 3.580282 2.497053 1.335340 2.502329 3.780746 11 C 4.104532 3.766866 2.506935 1.333324 2.503864 12 H 3.379496 3.747798 3.488550 2.225774 1.108424 13 H 2.161263 3.440785 3.857809 3.325620 2.246281 14 H 4.746399 4.614512 3.500609 2.130751 2.769317 15 O 2.852344 2.683147 2.944670 2.410285 1.443935 16 S 2.682016 1.879535 2.680783 3.042696 2.679821 17 O 3.896726 2.694358 2.961372 3.454499 3.586309 18 H 3.952139 2.771747 2.132059 3.497008 4.630285 19 H 4.793037 4.262631 2.809120 2.129896 3.511557 6 7 8 9 10 6 C 0.000000 7 H 4.798293 0.000000 8 H 2.157013 5.178238 0.000000 9 H 3.364444 3.744002 2.462346 0.000000 10 C 4.109756 1.080684 4.242236 2.663601 0.000000 11 C 3.576534 2.818698 5.083290 4.661681 3.026769 12 H 2.219812 5.013936 4.344190 4.851808 4.689069 13 H 1.079449 5.704890 2.601371 4.323309 5.081103 14 H 3.946236 3.856437 5.733017 5.587557 4.107301 15 O 2.375392 4.793223 3.847101 3.673999 4.184676 16 S 3.029618 4.544214 3.482703 2.485288 3.699313 17 O 4.266707 4.246703 4.703086 3.027308 3.559141 18 H 4.752898 1.801310 4.405289 2.481517 1.079899 19 H 4.467113 2.241929 5.705669 4.988005 2.822077 11 12 13 14 15 11 C 0.000000 12 H 2.693776 0.000000 13 H 4.232550 2.503129 0.000000 14 H 1.081037 2.501948 4.395894 0.000000 15 O 3.419650 2.012442 3.151877 3.714405 0.000000 16 S 4.235245 3.580137 3.992132 4.859628 1.701816 17 O 4.382194 4.401613 5.282011 5.072157 2.610618 18 H 4.106359 5.614489 5.731037 5.186625 4.881427 19 H 1.082031 3.775625 5.159697 1.804215 4.331920 16 17 18 19 16 S 0.000000 17 O 1.455806 0.000000 18 H 4.050095 3.824081 0.000000 19 H 4.890669 4.801040 3.857595 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 -0.344600 -0.986235 1.704276 2 6 0 -0.458385 0.400768 1.164096 3 6 0 0.849420 0.825835 0.540851 4 6 0 1.377429 -0.185143 -0.409142 5 6 0 0.463825 -1.402459 -0.528793 6 6 0 0.146601 -1.909796 0.862539 7 1 0 2.360225 2.318666 0.368997 8 1 0 -0.651010 -1.172767 2.726220 9 1 0 -0.849285 1.134978 1.890666 10 6 0 1.434811 1.992634 0.821974 11 6 0 2.513361 -0.082295 -1.099675 12 1 0 0.825546 -2.177455 -1.233877 13 1 0 0.303398 -2.953762 1.087839 14 1 0 2.862644 -0.836110 -1.791343 15 8 0 -0.786611 -0.978954 -1.113603 16 16 0 -1.631627 0.251827 -0.296717 17 8 0 -1.568542 1.510266 -1.025911 18 1 0 1.025714 2.715740 1.511857 19 1 0 3.175253 0.771118 -1.033526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584476 1.1196655 0.9681277 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 352.8136112311 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\Ex3_altexoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000444 -0.000467 0.002194 Ang= 0.26 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) = -0.323582767039E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 0.000034020 -0.000026192 0.000034153 2 6 -0.000086490 -0.000029877 -0.000084223 3 6 0.000040748 0.000038107 -0.000012425 4 6 -0.000000245 -0.000016086 0.000009057 5 6 0.000034384 -0.000024083 0.000060723 6 6 -0.000023079 -0.000006807 -0.000029698 7 1 -0.000003869 -0.000000551 -0.000000924 8 1 -0.000002408 0.000012919 -0.000003556 9 1 -0.000006557 0.000003397 0.000017103 10 6 -0.000004841 -0.000031952 0.000005015 11 6 -0.000017261 0.000009870 -0.000006869 12 1 0.000017771 -0.000009854 0.000026541 13 1 -0.000002184 0.000000458 -0.000006542 14 1 -0.000004824 0.000000493 -0.000005936 15 8 0.000027896 -0.000019301 -0.000096979 16 16 0.000004230 0.000024432 0.000126445 17 8 0.000014145 0.000057976 -0.000004872 18 1 -0.000008702 0.000005905 -0.000013570 19 1 -0.000012734 0.000011146 -0.000013443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126445 RMS 0.000033452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092915 RMS 0.000021048 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= -1.27D-06 DEPred=-1.02D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0543D-02 Trust test= 1.24D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00269 0.01207 0.01291 0.01382 0.01767 Eigenvalues --- 0.01913 0.02061 0.02940 0.02960 0.02969 Eigenvalues --- 0.03579 0.04959 0.05273 0.05345 0.06934 Eigenvalues --- 0.07962 0.08387 0.10626 0.11387 0.12958 Eigenvalues --- 0.14068 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16057 0.18246 0.20717 0.22154 Eigenvalues --- 0.25006 0.25027 0.28313 0.28613 0.29974 Eigenvalues --- 0.31231 0.32353 0.32783 0.33245 0.33652 Eigenvalues --- 0.35621 0.35753 0.35871 0.35912 0.36003 Eigenvalues --- 0.36061 0.37588 0.51796 0.58441 0.58805 Eigenvalues --- 0.93935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.29238378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37687 -0.25843 -0.27362 0.15518 Iteration 1 RMS(Cart)= 0.00245057 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82103 0.00003 0.00024 -0.00011 0.00012 2.82115 R2 2.53728 0.00002 -0.00004 -0.00001 -0.00005 2.53723 R3 2.04671 -0.00001 -0.00002 -0.00002 -0.00004 2.04667 R4 2.85309 0.00002 -0.00004 0.00014 0.00010 2.85319 R5 2.08707 0.00002 0.00000 0.00008 0.00007 2.08715 R6 3.55181 -0.00009 -0.00070 0.00005 -0.00065 3.55116 R7 2.80505 -0.00001 0.00005 -0.00006 -0.00002 2.80504 R8 2.52343 -0.00003 -0.00002 -0.00005 -0.00006 2.52336 R9 2.88507 -0.00001 -0.00002 0.00002 0.00000 2.88507 R10 2.51962 -0.00001 0.00001 -0.00002 -0.00001 2.51961 R11 2.86206 -0.00001 0.00013 -0.00014 -0.00002 2.86205 R12 2.09462 -0.00001 0.00002 -0.00003 -0.00002 2.09460 R13 2.72864 0.00003 -0.00012 0.00018 0.00006 2.72870 R14 2.03986 0.00000 0.00000 -0.00001 -0.00001 2.03985 R15 2.04220 0.00000 -0.00001 -0.00001 -0.00001 2.04218 R16 2.04071 0.00000 -0.00002 0.00000 -0.00002 2.04069 R17 2.04286 0.00000 0.00001 0.00000 0.00002 2.04288 R18 2.04474 0.00000 0.00001 0.00000 0.00001 2.04475 R19 3.21597 0.00008 0.00011 0.00032 0.00042 3.21639 R20 2.75108 0.00005 -0.00006 0.00010 0.00005 2.75112 A1 2.02654 -0.00001 -0.00002 -0.00008 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18531 0.00001 0.00001 0.00015 0.00016 2.18547 A4 1.92296 0.00000 -0.00031 -0.00015 -0.00046 1.92250 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82884 0.00004 0.00011 0.00029 0.00040 1.82924 A7 1.97251 0.00001 0.00004 -0.00003 0.00001 1.97252 A8 1.81541 -0.00003 0.00034 -0.00001 0.00033 1.81574 A9 1.92096 -0.00001 -0.00039 0.00025 -0.00015 1.92081 A10 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A11 2.13985 -0.00001 0.00003 0.00002 0.00005 2.13990 A12 2.18208 0.00001 0.00005 0.00004 0.00009 2.18217 A13 1.96097 0.00001 0.00009 0.00000 0.00009 1.96106 A14 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A15 2.13027 0.00000 -0.00006 0.00003 -0.00003 2.13024 A16 1.89699 0.00003 0.00027 0.00033 0.00060 1.89758 A17 1.99551 0.00000 -0.00003 -0.00005 -0.00008 1.99543 A18 1.89241 -0.00005 -0.00029 -0.00030 -0.00059 1.89182 A19 2.00260 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A20 1.86390 0.00003 -0.00011 0.00009 -0.00001 1.86389 A21 1.80292 0.00001 0.00007 0.00023 0.00030 1.80322 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A24 2.07748 0.00000 0.00002 -0.00009 -0.00007 2.07741 A25 2.15408 0.00000 0.00001 -0.00001 0.00001 2.15408 A26 2.15737 0.00000 0.00000 0.00000 0.00000 2.15737 A27 1.97160 0.00000 -0.00001 0.00000 -0.00001 1.97159 A28 2.15657 0.00000 0.00000 -0.00002 -0.00002 2.15655 A29 2.15355 0.00000 0.00001 -0.00001 0.00000 2.15355 A30 1.97300 0.00000 0.00000 0.00002 0.00002 1.97302 A31 2.03500 -0.00003 -0.00011 -0.00025 -0.00036 2.03464 A32 1.69152 0.00001 0.00012 0.00003 0.00015 1.69168 A33 1.86894 -0.00004 -0.00010 0.00008 -0.00002 1.86893 A34 1.94252 0.00001 -0.00048 0.00006 -0.00042 1.94210 D1 -0.88486 0.00001 -0.00028 -0.00029 -0.00056 -0.88543 D2 -3.12375 0.00000 -0.00025 0.00012 -0.00013 -3.12388 D3 1.05832 -0.00001 0.00003 -0.00021 -0.00018 1.05814 D4 2.25036 0.00001 -0.00032 -0.00021 -0.00053 2.24983 D5 0.01147 0.00000 -0.00029 0.00019 -0.00010 0.01137 D6 -2.08964 0.00000 -0.00001 -0.00014 -0.00015 -2.08979 D7 -0.03638 0.00002 -0.00013 0.00014 0.00001 -0.03637 D8 3.13262 0.00001 -0.00020 0.00014 -0.00006 3.13255 D9 3.11206 0.00001 -0.00009 0.00007 -0.00002 3.11203 D10 -0.00214 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D11 0.87016 -0.00001 0.00128 0.00086 0.00214 0.87230 D12 -2.28243 -0.00001 0.00100 0.00104 0.00204 -2.28039 D13 3.11834 -0.00001 0.00135 0.00032 0.00168 3.12001 D14 -0.03426 -0.00001 0.00108 0.00051 0.00158 -0.03268 D15 -1.08174 -0.00004 0.00111 0.00060 0.00171 -1.08003 D16 2.04885 -0.00004 0.00084 0.00078 0.00162 2.05047 D17 -0.93906 0.00001 0.00029 0.00029 0.00059 -0.93847 D18 -2.94336 0.00001 0.00079 0.00019 0.00098 -2.94237 D19 1.08019 0.00002 0.00013 0.00024 0.00037 1.08056 D20 -0.92411 0.00001 0.00063 0.00014 0.00077 -0.92334 D21 -3.08513 0.00000 0.00018 0.00032 0.00050 -3.08464 D22 1.19375 0.00000 0.00067 0.00022 0.00090 1.19465 D23 0.00609 -0.00001 -0.00168 -0.00115 -0.00283 0.00326 D24 -3.13602 -0.00002 -0.00322 -0.00165 -0.00487 -3.14089 D25 -3.12419 -0.00001 -0.00139 -0.00134 -0.00273 -3.12692 D26 0.01689 -0.00002 -0.00293 -0.00184 -0.00477 0.01212 D27 -3.11954 0.00000 0.00004 -0.00023 -0.00019 -3.11973 D28 0.00328 -0.00001 -0.00004 -0.00042 -0.00045 0.00282 D29 0.00963 0.00000 -0.00027 -0.00003 -0.00030 0.00933 D30 3.13245 -0.00002 -0.00035 -0.00021 -0.00056 3.13188 D31 -0.88299 0.00002 0.00117 0.00093 0.00211 -0.88089 D32 3.13768 0.00001 0.00091 0.00111 0.00203 3.13971 D33 1.13696 0.00003 0.00103 0.00106 0.00209 1.13905 D34 2.25910 0.00002 0.00265 0.00141 0.00406 2.26316 D35 -0.00342 0.00002 0.00239 0.00159 0.00398 0.00056 D36 -2.00414 0.00004 0.00251 0.00154 0.00405 -2.00009 D37 -3.13105 0.00001 0.00060 0.00047 0.00107 -3.12998 D38 -0.00239 -0.00001 0.00081 -0.00034 0.00047 -0.00192 D39 0.00999 0.00000 -0.00107 -0.00008 -0.00115 0.00883 D40 3.13864 -0.00002 -0.00087 -0.00088 -0.00175 3.13689 D41 0.92920 -0.00002 -0.00020 -0.00034 -0.00053 0.92867 D42 -2.23775 -0.00001 -0.00013 -0.00033 -0.00046 -2.23821 D43 -3.09539 -0.00001 0.00003 -0.00038 -0.00035 -3.09573 D44 0.02085 0.00000 0.00009 -0.00037 -0.00028 0.02057 D45 -1.10909 0.00001 0.00006 -0.00020 -0.00014 -1.10923 D46 2.00714 0.00002 0.00013 -0.00020 -0.00007 2.00708 D47 -0.99957 -0.00003 0.00028 -0.00002 0.00026 -0.99931 D48 1.04175 -0.00001 0.00039 0.00026 0.00065 1.04240 D49 -3.12316 -0.00001 0.00042 0.00007 0.00048 -3.12267 D50 -0.06085 0.00000 -0.00047 -0.00034 -0.00081 -0.06167 D51 1.88346 -0.00003 -0.00066 -0.00022 -0.00088 1.88258 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007635 0.001800 NO RMS Displacement 0.002451 0.001200 NO Predicted change in Energy=-3.489668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122523 -1.249846 1.566677 2 6 0 -0.426632 0.171889 1.227707 3 6 0 0.801054 0.846302 0.664166 4 6 0 1.430706 0.055840 -0.423051 5 6 0 0.679438 -1.242522 -0.707139 6 6 0 0.463282 -1.975258 0.600599 7 1 0 2.104653 2.531512 0.698397 8 1 0 -0.378073 -1.614844 2.553832 9 1 0 -0.891519 0.740577 2.052528 10 6 0 1.239366 2.027961 1.105310 11 6 0 2.524421 0.403546 -1.101746 12 1 0 1.121346 -1.858208 -1.515984 13 1 0 0.758498 -3.010823 0.675753 14 1 0 2.949826 -0.193580 -1.896183 15 8 0 -0.628677 -0.909212 -1.219758 16 16 0 -1.604876 0.075896 -0.233077 17 8 0 -1.720127 1.420725 -0.778601 18 1 0 0.757731 2.587972 1.893077 19 1 0 3.070957 1.319831 -0.921409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492888 0.000000 3 C 2.461983 1.509842 0.000000 4 C 2.841892 2.487604 1.484362 0.000000 5 C 2.411106 2.639617 2.501690 1.526712 0.000000 6 C 1.342645 2.407374 2.842416 2.471664 1.514531 7 H 4.473577 3.500770 2.130839 2.800143 4.272013 8 H 1.083053 2.225620 3.319401 3.863250 3.448316 9 H 2.188423 1.104471 2.191696 3.462670 3.743842 10 C 3.579333 2.497105 1.335307 2.502351 3.780813 11 C 4.106154 3.766793 2.506885 1.333319 2.503840 12 H 3.379365 3.747715 3.488554 2.225710 1.108414 13 H 2.161245 3.440762 3.857377 3.326207 2.246226 14 H 4.748308 4.614404 3.500566 2.130741 2.769254 15 O 2.852445 2.683223 2.945357 2.409798 1.443967 16 S 2.682178 1.879193 2.680872 3.041587 2.679749 17 O 3.896745 2.694066 2.961063 3.452112 3.585513 18 H 3.950979 2.771802 2.132021 3.497004 4.630328 19 H 4.795010 4.262581 2.809045 2.129896 3.511541 6 7 8 9 10 6 C 0.000000 7 H 4.797357 0.000000 8 H 2.157057 5.176759 0.000000 9 H 3.364423 3.744084 2.462305 0.000000 10 C 4.108869 1.080677 4.240797 2.663691 0.000000 11 C 3.578404 2.818681 5.085432 4.661725 3.026746 12 H 2.219610 5.013982 4.344063 4.851761 4.689075 13 H 1.079443 5.703518 2.601486 4.323317 5.079872 14 H 3.948569 3.856461 5.735638 5.587567 4.107296 15 O 2.375400 4.794684 3.847168 3.674064 4.185990 16 S 3.029773 4.545140 3.482889 2.484889 3.700210 17 O 4.266399 4.247860 4.703286 3.027289 3.560401 18 H 4.751870 1.801290 4.403443 2.481596 1.079889 19 H 4.469238 2.241804 5.708365 4.988091 2.822014 11 12 13 14 15 11 C 0.000000 12 H 2.693649 0.000000 13 H 4.235080 2.502776 0.000000 14 H 1.081045 2.501775 4.399277 0.000000 15 O 3.417497 2.012691 3.151823 3.711518 0.000000 16 S 4.232380 3.580348 3.992411 4.856321 1.702040 17 O 4.376673 4.401034 5.281794 5.065909 2.610457 18 H 4.106322 5.614484 5.729606 5.186599 4.882844 19 H 1.082036 3.775504 5.162650 1.804237 4.329542 16 17 18 19 16 S 0.000000 17 O 1.455831 0.000000 18 H 4.051293 3.826240 0.000000 19 H 4.887186 4.794274 3.857529 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 -0.347961 -0.985611 1.704479 2 6 0 -0.458056 0.401676 1.164081 3 6 0 0.851647 0.823117 0.542237 4 6 0 1.376401 -0.188283 -0.409096 5 6 0 0.460442 -1.403881 -0.528226 6 6 0 0.141332 -1.910362 0.862978 7 1 0 2.367931 2.310711 0.373657 8 1 0 -0.655339 -1.171222 2.726277 9 1 0 -0.847608 1.136880 1.890428 10 6 0 1.441024 1.987355 0.825484 11 6 0 2.510443 -0.086095 -1.102815 12 1 0 0.820869 -2.179941 -1.232786 13 1 0 0.295529 -2.954693 1.088349 14 1 0 2.856907 -0.839748 -1.796089 15 8 0 -0.788738 -0.977482 -1.113694 16 16 0 -1.630455 0.256204 -0.297317 17 8 0 -1.562479 1.514162 -1.026950 18 1 0 1.033925 2.711020 1.515947 19 1 0 3.173171 0.766800 -1.038296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576746 1.1198717 0.9688679 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 352.8226876014 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\Ex3_altexoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000203 0.000036 0.001300 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) = -0.323587813692E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 -0.000006726 0.000000835 0.000023322 2 6 -0.000022305 -0.000032195 -0.000000429 3 6 0.000011078 0.000015933 -0.000028636 4 6 -0.000016537 0.000001748 -0.000014602 5 6 0.000033489 -0.000028346 0.000060620 6 6 0.000002078 0.000004363 -0.000033344 7 1 0.000003615 -0.000001504 0.000002541 8 1 0.000000897 0.000005571 0.000000994 9 1 0.000006228 0.000000659 0.000016232 10 6 -0.000009366 0.000000142 0.000002438 11 6 -0.000010427 0.000015490 -0.000018614 12 1 0.000004712 -0.000004881 0.000010801 13 1 -0.000003499 -0.000006016 -0.000004069 14 1 0.000004956 -0.000006291 0.000005120 15 8 0.000004951 -0.000013826 -0.000047471 16 16 -0.000000144 -0.000014403 0.000026171 17 8 -0.000001784 0.000060337 -0.000002136 18 1 -0.000001699 0.000002331 -0.000000376 19 1 0.000000485 0.000000053 0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060620 RMS 0.000018272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056678 RMS 0.000012377 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= -5.05D-07 DEPred=-3.49D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00248 0.01182 0.01214 0.01298 0.01764 Eigenvalues --- 0.01903 0.02048 0.02921 0.02963 0.02968 Eigenvalues --- 0.03748 0.04963 0.05284 0.05400 0.06938 Eigenvalues --- 0.08008 0.08221 0.10622 0.11450 0.12248 Eigenvalues --- 0.13608 0.15976 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.17770 0.20634 0.21788 Eigenvalues --- 0.25011 0.25027 0.28166 0.28661 0.29939 Eigenvalues --- 0.31290 0.32241 0.32780 0.33171 0.33472 Eigenvalues --- 0.35620 0.35753 0.35871 0.35913 0.36006 Eigenvalues --- 0.36067 0.37681 0.51816 0.58461 0.58851 Eigenvalues --- 0.94011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.10737461D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53690 -0.55563 -0.16791 0.23378 -0.04714 Iteration 1 RMS(Cart)= 0.00077261 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00005 0.00004 -0.00001 2.82114 R2 2.53723 0.00002 -0.00003 0.00004 0.00001 2.53724 R3 2.04667 0.00000 -0.00002 0.00001 -0.00001 2.04666 R4 2.85319 0.00002 0.00012 -0.00004 0.00008 2.85327 R5 2.08715 0.00001 0.00005 0.00000 0.00005 2.08720 R6 3.55116 -0.00001 -0.00012 -0.00002 -0.00014 3.55103 R7 2.80504 0.00000 -0.00003 0.00002 0.00000 2.80503 R8 2.52336 0.00000 -0.00001 0.00000 -0.00001 2.52335 R9 2.88507 0.00000 0.00002 -0.00004 -0.00001 2.88506 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86205 -0.00002 -0.00006 -0.00005 -0.00011 2.86194 R12 2.09460 0.00000 -0.00002 0.00000 -0.00002 2.09458 R13 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R14 2.03985 0.00000 -0.00001 0.00003 0.00002 2.03987 R15 2.04218 0.00000 0.00000 0.00001 0.00000 2.04219 R16 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04288 0.00000 0.00001 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 3.21639 0.00004 0.00025 0.00003 0.00028 3.21667 R20 2.75112 0.00006 0.00006 0.00003 0.00010 2.75122 A1 2.02644 -0.00001 -0.00005 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00010 -0.00001 0.00009 2.18556 A4 1.92250 0.00001 0.00002 0.00004 0.00006 1.92256 A5 1.98945 -0.00001 -0.00018 0.00005 -0.00012 1.98933 A6 1.82924 0.00002 0.00026 -0.00001 0.00025 1.82949 A7 1.97252 0.00000 0.00000 -0.00006 -0.00006 1.97246 A8 1.81574 -0.00003 -0.00018 -0.00009 -0.00027 1.81547 A9 1.92081 0.00000 0.00011 0.00005 0.00015 1.92097 A10 1.96106 0.00000 -0.00005 0.00001 -0.00003 1.96103 A11 2.13990 -0.00001 0.00002 -0.00006 -0.00005 2.13985 A12 2.18217 0.00001 0.00003 0.00005 0.00008 2.18225 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96107 A14 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A15 2.13024 0.00000 0.00001 -0.00001 0.00000 2.13024 A16 1.89758 0.00002 0.00031 0.00011 0.00042 1.89800 A17 1.99543 0.00000 -0.00004 0.00002 -0.00002 1.99541 A18 1.89182 -0.00003 -0.00034 -0.00011 -0.00045 1.89137 A19 2.00232 -0.00001 -0.00021 0.00002 -0.00019 2.00214 A20 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A21 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.19883 0.00000 0.00001 0.00000 0.00000 2.19883 A24 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 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 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15655 0.00000 -0.00001 -0.00001 -0.00001 2.15653 A29 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 2.03464 -0.00001 -0.00017 -0.00002 -0.00020 2.03444 A32 1.69168 0.00000 0.00003 0.00002 0.00005 1.69173 A33 1.86893 -0.00002 -0.00011 -0.00007 -0.00018 1.86874 A34 1.94210 0.00002 0.00003 0.00008 0.00012 1.94222 D1 -0.88543 0.00001 -0.00012 0.00012 -0.00001 -0.88543 D2 -3.12388 0.00001 0.00001 0.00012 0.00012 -3.12376 D3 1.05814 -0.00001 -0.00020 0.00003 -0.00016 1.05797 D4 2.24983 0.00001 -0.00006 0.00005 -0.00001 2.24982 D5 0.01137 0.00000 0.00007 0.00005 0.00012 0.01149 D6 -2.08979 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 D7 -0.03637 0.00001 0.00016 -0.00009 0.00007 -0.03630 D8 3.13255 0.00000 0.00007 0.00011 0.00017 3.13273 D9 3.11203 0.00001 0.00008 -0.00002 0.00007 3.11210 D10 -0.00223 0.00000 0.00000 0.00018 0.00017 -0.00206 D11 0.87230 -0.00001 0.00041 0.00005 0.00046 0.87276 D12 -2.28039 0.00000 0.00010 0.00032 0.00042 -2.27996 D13 3.12001 -0.00001 0.00018 0.00011 0.00030 3.12031 D14 -0.03268 0.00000 -0.00012 0.00038 0.00026 -0.03242 D15 -1.08003 -0.00002 0.00020 0.00008 0.00028 -1.07974 D16 2.05047 -0.00002 -0.00011 0.00035 0.00025 2.05072 D17 -0.93847 0.00001 0.00023 0.00008 0.00031 -0.93816 D18 -2.94237 -0.00001 0.00021 0.00000 0.00021 -2.94216 D19 1.08056 0.00002 0.00028 0.00009 0.00037 1.08092 D20 -0.92334 0.00000 0.00026 0.00001 0.00027 -0.92308 D21 -3.08464 0.00001 0.00023 -0.00001 0.00022 -3.08441 D22 1.19465 -0.00001 0.00021 -0.00008 0.00013 1.19477 D23 0.00326 0.00000 -0.00065 -0.00020 -0.00085 0.00241 D24 -3.14089 0.00000 -0.00133 -0.00007 -0.00140 3.14090 D25 -3.12692 -0.00001 -0.00033 -0.00048 -0.00081 -3.12772 D26 0.01212 0.00000 -0.00101 -0.00035 -0.00136 0.01076 D27 -3.11973 -0.00001 -0.00016 -0.00002 -0.00018 -3.11991 D28 0.00282 -0.00001 0.00015 -0.00032 -0.00017 0.00265 D29 0.00933 0.00000 -0.00051 0.00029 -0.00022 0.00910 D30 3.13188 0.00000 -0.00020 -0.00002 -0.00022 3.13167 D31 -0.88089 0.00001 0.00063 0.00020 0.00082 -0.88006 D32 3.13971 0.00001 0.00068 0.00005 0.00073 3.14043 D33 1.13905 0.00003 0.00069 0.00019 0.00088 1.13993 D34 2.26316 0.00001 0.00128 0.00007 0.00135 2.26451 D35 0.00056 0.00000 0.00133 -0.00007 0.00126 0.00182 D36 -2.00009 0.00002 0.00135 0.00006 0.00141 -1.99868 D37 -3.12998 -0.00001 0.00016 -0.00023 -0.00006 -3.13004 D38 -0.00192 0.00000 0.00030 -0.00008 0.00022 -0.00169 D39 0.00883 0.00000 -0.00058 -0.00009 -0.00067 0.00816 D40 3.13689 0.00000 -0.00044 0.00006 -0.00038 3.13651 D41 0.92867 -0.00001 -0.00033 -0.00004 -0.00038 0.92829 D42 -2.23821 -0.00001 -0.00025 -0.00023 -0.00048 -2.23869 D43 -3.09573 0.00000 -0.00029 0.00010 -0.00019 -3.09592 D44 0.02057 0.00000 -0.00020 -0.00009 -0.00029 0.02028 D45 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10933 D46 2.00708 0.00001 -0.00005 -0.00015 -0.00020 2.00688 D47 -0.99931 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D48 1.04240 0.00000 0.00016 0.00010 0.00027 1.04267 D49 -3.12267 0.00000 0.00005 0.00010 0.00014 -3.12253 D50 -0.06167 0.00000 -0.00024 -0.00012 -0.00036 -0.06202 D51 1.88258 -0.00002 -0.00034 -0.00016 -0.00050 1.88207 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002764 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-7.390232D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122869 -1.249895 1.566866 2 6 0 -0.426755 0.171815 1.227617 3 6 0 0.801145 0.846146 0.664329 4 6 0 1.430689 0.055804 -0.423036 5 6 0 0.679837 -1.242887 -0.706680 6 6 0 0.463160 -1.975432 0.601011 7 1 0 2.105092 2.531066 0.699245 8 1 0 -0.378754 -1.614705 2.553998 9 1 0 -0.891734 0.740589 2.052364 10 6 0 1.239584 2.027621 1.105823 11 6 0 2.523666 0.404159 -1.102596 12 1 0 1.122109 -1.858820 -1.515124 13 1 0 0.758154 -3.011062 0.676283 14 1 0 2.949040 -0.192942 -1.897075 15 8 0 -0.628084 -0.909525 -1.219927 16 16 0 -1.604322 0.076200 -0.233647 17 8 0 -1.718665 1.421185 -0.779111 18 1 0 0.757858 2.587584 1.893571 19 1 0 3.069698 1.320855 -0.922813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492882 0.000000 3 C 2.462065 1.509886 0.000000 4 C 2.842200 2.487611 1.484361 0.000000 5 C 2.411098 2.639589 2.501687 1.526706 0.000000 6 C 1.342650 2.407333 2.842454 2.471983 1.514472 7 H 4.473505 3.500784 2.130833 2.800224 4.272084 8 H 1.083048 2.225588 3.319458 3.863601 3.448316 9 H 2.188354 1.104499 2.191717 3.462684 3.743840 10 C 3.579239 2.497105 1.335301 2.502397 3.780834 11 C 4.106832 3.766810 2.506881 1.333324 2.503840 12 H 3.379263 3.747677 3.488535 2.225683 1.108404 13 H 2.161260 3.440739 3.857466 3.326631 2.246144 14 H 4.748964 4.614405 3.500564 2.130741 2.769243 15 O 2.852597 2.683337 2.945420 2.409449 1.444026 16 S 2.682364 1.879122 2.680569 3.040982 2.679764 17 O 3.896774 2.693866 2.960343 3.451012 3.585435 18 H 3.950781 2.771776 2.132022 3.497038 4.630324 19 H 4.795805 4.262608 2.809039 2.129902 3.511542 6 7 8 9 10 6 C 0.000000 7 H 4.797303 0.000000 8 H 2.157105 5.176583 0.000000 9 H 3.364362 3.744023 2.462152 0.000000 10 C 4.108784 1.080679 4.240609 2.663627 0.000000 11 C 3.579164 2.818788 5.086308 4.661750 3.026815 12 H 2.219423 5.014059 4.343954 4.851748 4.689093 13 H 1.079452 5.703504 2.601574 4.323264 5.079824 14 H 3.949342 3.856597 5.736521 5.587584 4.107376 15 O 2.375455 4.794908 3.847331 3.674272 4.186183 16 S 3.029905 4.544932 3.483122 2.484963 3.700004 17 O 4.266392 4.247174 4.703361 3.027255 3.559772 18 H 4.751702 1.801291 4.403099 2.481484 1.079891 19 H 4.470077 2.241907 5.709426 4.988119 2.822091 11 12 13 14 15 11 C 0.000000 12 H 2.693625 0.000000 13 H 4.236175 2.502476 0.000000 14 H 1.081050 2.501742 4.400449 0.000000 15 O 3.416586 2.012829 3.151781 3.710504 0.000000 16 S 4.231184 3.580490 3.992549 4.855156 1.702187 17 O 4.374512 4.401153 5.281819 5.063864 2.610727 18 H 4.106390 5.614481 5.729453 5.186675 4.883081 19 H 1.082038 3.775483 5.163899 1.804252 4.328564 16 17 18 19 16 S 0.000000 17 O 1.455882 0.000000 18 H 4.051173 3.825818 0.000000 19 H 4.885753 4.791570 3.857619 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 -0.349392 -0.986065 1.704307 2 6 0 -0.458296 0.401428 1.164214 3 6 0 0.851960 0.822205 0.542979 4 6 0 1.376085 -0.189024 -0.408880 5 6 0 0.459714 -1.404290 -0.528143 6 6 0 0.139609 -1.910901 0.862722 7 1 0 2.369537 2.308647 0.375943 8 1 0 -0.657326 -1.171680 2.725931 9 1 0 -0.847538 1.136666 1.890735 10 6 0 1.442160 1.985790 0.827166 11 6 0 2.509640 -0.086671 -1.103378 12 1 0 0.820049 -2.180522 -1.232545 13 1 0 0.292866 -2.955445 1.087791 14 1 0 2.855673 -0.840235 -1.796972 15 8 0 -0.788912 -0.976894 -1.114211 16 16 0 -1.629881 0.257551 -0.297903 17 8 0 -1.560072 1.515814 -1.026938 18 1 0 1.035349 2.709392 1.517869 19 1 0 3.172476 0.766156 -1.039033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572629 1.1201256 0.9691567 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 352.8268211171 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\Ex3_altexoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 0.000131 0.000355 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) = -0.323588814285E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.000002835 0.000007071 -0.000000757 2 6 0.000002420 -0.000010581 0.000015864 3 6 0.000006395 0.000000768 -0.000014423 4 6 0.000001273 0.000001812 0.000000723 5 6 0.000014962 -0.000003875 0.000017107 6 6 -0.000002479 0.000008533 -0.000006760 7 1 0.000001091 -0.000000100 0.000000032 8 1 0.000000937 -0.000000357 -0.000000824 9 1 0.000002467 -0.000000938 0.000000731 10 6 -0.000002195 0.000001824 0.000001138 11 6 0.000003289 -0.000000328 0.000004120 12 1 0.000000937 -0.000001194 -0.000002385 13 1 -0.000001146 -0.000003056 0.000001169 14 1 -0.000000792 -0.000000165 -0.000000077 15 8 -0.000018009 0.000000963 0.000001069 16 16 -0.000002255 -0.000019742 -0.000017610 17 8 -0.000002503 0.000018466 0.000001240 18 1 0.000001294 -0.000000647 0.000001725 19 1 -0.000002850 0.000001545 -0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019742 RMS 0.000007018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016792 RMS 0.000003523 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= -1.00D-07 DEPred=-7.39D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00241 0.01194 0.01227 0.01322 0.01762 Eigenvalues --- 0.01897 0.02056 0.02899 0.02957 0.02992 Eigenvalues --- 0.03851 0.04962 0.05260 0.05324 0.07003 Eigenvalues --- 0.07165 0.08241 0.09982 0.11227 0.11767 Eigenvalues --- 0.13346 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16006 0.16016 0.17899 0.20682 0.22482 Eigenvalues --- 0.24957 0.25035 0.28110 0.28650 0.30001 Eigenvalues --- 0.31408 0.31985 0.32789 0.33195 0.33796 Eigenvalues --- 0.35620 0.35754 0.35871 0.35913 0.36005 Eigenvalues --- 0.36065 0.37716 0.51644 0.58488 0.58880 Eigenvalues --- 0.92570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.75172357D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10157 -0.09818 -0.02973 0.03127 -0.00493 Iteration 1 RMS(Cart)= 0.00008202 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82114 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 -0.00001 -0.00001 2.53723 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.80503 0.00000 0.00000 -0.00002 -0.00002 2.80502 R8 2.52335 0.00000 0.00000 0.00001 0.00000 2.52336 R9 2.88506 0.00000 0.00000 0.00000 0.00000 2.88506 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86194 -0.00001 -0.00002 -0.00001 -0.00003 2.86191 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00001 0.00004 0.00005 2.72887 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 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 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75122 0.00002 0.00001 0.00001 0.00002 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 2.18556 0.00000 0.00001 -0.00001 0.00000 2.18556 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00002 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 0.00000 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.96103 0.00000 0.00000 0.00000 0.00001 1.96103 A11 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A12 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A13 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00001 0.00002 2.13025 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A19 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A20 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00669 A23 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19882 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 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 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.86874 -0.00001 -0.00002 -0.00004 -0.00006 1.86868 A34 1.94222 0.00001 0.00003 0.00005 0.00008 1.94230 D1 -0.88543 0.00000 0.00002 0.00000 0.00001 -0.88542 D2 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D3 1.05797 0.00000 -0.00002 0.00000 -0.00002 1.05796 D4 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D5 0.01149 0.00000 0.00003 0.00001 0.00003 0.01152 D6 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D7 -0.03630 0.00000 0.00002 0.00002 0.00003 -0.03627 D8 3.13273 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 0.00002 0.00004 -0.00202 D11 0.87276 0.00000 -0.00003 0.00002 -0.00001 0.87275 D12 -2.27996 0.00000 -0.00005 0.00011 0.00006 -2.27991 D13 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D14 -0.03242 0.00000 -0.00006 0.00010 0.00005 -0.03237 D15 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D16 2.05072 0.00000 -0.00006 0.00011 0.00005 2.05077 D17 -0.93816 0.00000 0.00002 0.00000 0.00002 -0.93815 D18 -2.94216 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D19 1.08092 0.00000 0.00004 0.00000 0.00003 1.08096 D20 -0.92308 0.00000 0.00001 -0.00004 -0.00004 -0.92311 D21 -3.08441 0.00000 0.00001 0.00000 0.00001 -3.08440 D22 1.19477 0.00000 -0.00002 -0.00004 -0.00006 1.19472 D23 0.00241 0.00000 0.00001 -0.00003 -0.00003 0.00239 D24 3.14090 0.00000 -0.00002 -0.00009 -0.00011 3.14079 D25 -3.12772 0.00000 0.00003 -0.00013 -0.00009 -3.12782 D26 0.01076 0.00000 0.00000 -0.00018 -0.00018 0.01059 D27 -3.11991 0.00000 0.00002 -0.00009 -0.00007 -3.11998 D28 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D29 0.00910 0.00000 0.00000 0.00001 0.00000 0.00911 D30 3.13167 0.00000 -0.00005 0.00014 0.00009 3.13176 D31 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D32 3.14043 0.00000 0.00002 0.00001 0.00003 3.14046 D33 1.13993 0.00000 0.00003 0.00002 0.00005 1.13998 D34 2.26451 0.00000 0.00005 0.00009 0.00014 2.26465 D35 0.00182 0.00000 0.00004 0.00006 0.00011 0.00193 D36 -1.99868 0.00000 0.00006 0.00008 0.00013 -1.99855 D37 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13001 D38 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00177 D39 0.00816 0.00000 -0.00002 -0.00004 -0.00006 0.00811 D40 3.13651 0.00000 -0.00005 -0.00012 -0.00016 3.13635 D41 0.92829 0.00000 -0.00003 -0.00002 -0.00006 0.92823 D42 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D43 -3.09592 0.00000 -0.00002 0.00000 -0.00002 -3.09594 D44 0.02028 0.00000 -0.00003 -0.00001 -0.00004 0.02024 D45 -1.10933 0.00000 -0.00001 -0.00002 -0.00004 -1.10936 D46 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D47 -0.99934 0.00000 -0.00002 0.00000 -0.00002 -0.99936 D48 1.04267 0.00000 0.00001 0.00001 0.00002 1.04269 D49 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D50 -0.06202 0.00000 -0.00001 -0.00001 -0.00003 -0.06205 D51 1.88207 -0.00001 -0.00003 -0.00005 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-3.912493D-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(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,16) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,15) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0799 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,19) 1.082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7022 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1032 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9801 -DE/DX = 0.0 ! ! A6 A(1,2,16) 104.8219 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0137 -DE/DX = 0.0 ! ! A8 A(3,2,16) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,16) 110.0633 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6045 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3608 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5853 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0536 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7475 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3286 -DE/DX = 0.0 ! ! A18 A(4,5,15) 108.3677 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7141 -DE/DX = 0.0 ! ! A20 A(6,5,15) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,15) 103.3237 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9838 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0237 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4198 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.6087 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9637 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5602 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.3896 -DE/DX = 0.0 ! ! A30 A(14,11,19) 113.0465 -DE/DX = 0.0 ! ! A31 A(5,15,16) 116.5647 -DE/DX = 0.0 ! ! A32 A(2,16,15) 96.929 -DE/DX = 0.0 ! ! A33 A(2,16,17) 107.0711 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.2809 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7315 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9785 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 60.6175 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9054 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -119.7457 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.08 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4919 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3101 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0056 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.6323 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.7806 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8574 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) -61.8647 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) 117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) -53.7528 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -168.5736 -DE/DX = 0.0 ! ! D19 D(3,2,16,15) 61.9324 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -52.8884 -DE/DX = 0.0 ! ! D21 D(9,2,16,15) -176.7238 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 68.4555 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1383 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9603 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2054 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.6167 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -178.7578 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 0.1518 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.5216 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) 179.4313 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.4239 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.9336 -DE/DX = 0.0 ! ! D33 D(3,4,5,15) 65.3132 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7468 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.1043 -DE/DX = 0.0 ! ! D36 D(11,4,5,15) -114.5161 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3381 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) -0.097 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4678 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) 179.7089 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1871 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2675 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3834 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.162 -DE/DX = 0.0 ! ! D45 D(15,5,6,1) -63.5598 -DE/DX = 0.0 ! ! D46 D(15,5,6,13) 114.9856 -DE/DX = 0.0 ! ! D47 D(4,5,15,16) -57.258 -DE/DX = 0.0 ! ! D48 D(6,5,15,16) 59.7405 -DE/DX = 0.0 ! ! D49 D(12,5,15,16) -178.9077 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) -3.5538 -DE/DX = 0.0 ! ! D51 D(5,15,16,17) 107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122869 -1.249895 1.566866 2 6 0 -0.426755 0.171815 1.227617 3 6 0 0.801145 0.846146 0.664329 4 6 0 1.430689 0.055804 -0.423036 5 6 0 0.679837 -1.242887 -0.706680 6 6 0 0.463160 -1.975432 0.601011 7 1 0 2.105092 2.531066 0.699245 8 1 0 -0.378754 -1.614705 2.553998 9 1 0 -0.891734 0.740589 2.052364 10 6 0 1.239584 2.027621 1.105823 11 6 0 2.523666 0.404159 -1.102596 12 1 0 1.122109 -1.858820 -1.515124 13 1 0 0.758154 -3.011062 0.676283 14 1 0 2.949040 -0.192942 -1.897075 15 8 0 -0.628084 -0.909525 -1.219927 16 16 0 -1.604322 0.076200 -0.233647 17 8 0 -1.718665 1.421185 -0.779111 18 1 0 0.757858 2.587584 1.893571 19 1 0 3.069698 1.320855 -0.922813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492882 0.000000 3 C 2.462065 1.509886 0.000000 4 C 2.842200 2.487611 1.484361 0.000000 5 C 2.411098 2.639589 2.501687 1.526706 0.000000 6 C 1.342650 2.407333 2.842454 2.471983 1.514472 7 H 4.473505 3.500784 2.130833 2.800224 4.272084 8 H 1.083048 2.225588 3.319458 3.863601 3.448316 9 H 2.188354 1.104499 2.191717 3.462684 3.743840 10 C 3.579239 2.497105 1.335301 2.502397 3.780834 11 C 4.106832 3.766810 2.506881 1.333324 2.503840 12 H 3.379263 3.747677 3.488535 2.225683 1.108404 13 H 2.161260 3.440739 3.857466 3.326631 2.246144 14 H 4.748964 4.614405 3.500564 2.130741 2.769243 15 O 2.852597 2.683337 2.945420 2.409449 1.444026 16 S 2.682364 1.879122 2.680569 3.040982 2.679764 17 O 3.896774 2.693866 2.960343 3.451012 3.585435 18 H 3.950781 2.771776 2.132022 3.497038 4.630324 19 H 4.795805 4.262608 2.809039 2.129902 3.511542 6 7 8 9 10 6 C 0.000000 7 H 4.797303 0.000000 8 H 2.157105 5.176583 0.000000 9 H 3.364362 3.744023 2.462152 0.000000 10 C 4.108784 1.080679 4.240609 2.663627 0.000000 11 C 3.579164 2.818788 5.086308 4.661750 3.026815 12 H 2.219423 5.014059 4.343954 4.851748 4.689093 13 H 1.079452 5.703504 2.601574 4.323264 5.079824 14 H 3.949342 3.856597 5.736521 5.587584 4.107376 15 O 2.375455 4.794908 3.847331 3.674272 4.186183 16 S 3.029905 4.544932 3.483122 2.484963 3.700004 17 O 4.266392 4.247174 4.703361 3.027255 3.559772 18 H 4.751702 1.801291 4.403099 2.481484 1.079891 19 H 4.470077 2.241907 5.709426 4.988119 2.822091 11 12 13 14 15 11 C 0.000000 12 H 2.693625 0.000000 13 H 4.236175 2.502476 0.000000 14 H 1.081050 2.501742 4.400449 0.000000 15 O 3.416586 2.012829 3.151781 3.710504 0.000000 16 S 4.231184 3.580490 3.992549 4.855156 1.702187 17 O 4.374512 4.401153 5.281819 5.063864 2.610727 18 H 4.106390 5.614481 5.729453 5.186675 4.883081 19 H 1.082038 3.775483 5.163899 1.804252 4.328564 16 17 18 19 16 S 0.000000 17 O 1.455882 0.000000 18 H 4.051173 3.825818 0.000000 19 H 4.885753 4.791570 3.857619 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 -0.349392 -0.986065 1.704307 2 6 0 -0.458296 0.401428 1.164214 3 6 0 0.851960 0.822205 0.542979 4 6 0 1.376085 -0.189024 -0.408880 5 6 0 0.459714 -1.404290 -0.528143 6 6 0 0.139609 -1.910901 0.862722 7 1 0 2.369537 2.308647 0.375943 8 1 0 -0.657326 -1.171680 2.725931 9 1 0 -0.847538 1.136666 1.890735 10 6 0 1.442160 1.985790 0.827166 11 6 0 2.509640 -0.086671 -1.103378 12 1 0 0.820049 -2.180522 -1.232545 13 1 0 0.292866 -2.955445 1.087791 14 1 0 2.855673 -0.840235 -1.796972 15 8 0 -0.788912 -0.976894 -1.114211 16 16 0 -1.629881 0.257551 -0.297903 17 8 0 -1.560072 1.515814 -1.026938 18 1 0 1.035349 2.709392 1.517869 19 1 0 3.172476 0.766156 -1.039033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572629 1.1201256 0.9691567 ********************************************************************** 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 -1.11268 -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 -0.38789 -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 -- -1.17310 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.19193 -0.24200 -0.09654 0.42530 -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 -0.06073 0.04413 5 2 C 1S 0.28083 -0.14227 -0.20776 0.26618 0.19891 6 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 7 1PY -0.04009 0.08369 -0.03693 -0.11084 0.09285 8 1PZ -0.09241 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.20696 -0.17610 -0.39832 -0.10754 0.30629 10 1PX -0.06396 -0.00081 -0.04196 -0.13481 -0.01801 11 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 12 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 13 4 C 1S 0.17632 -0.24560 -0.24603 -0.37353 -0.20962 14 1PX -0.07431 0.05255 -0.06637 -0.10896 -0.06549 15 1PY -0.00753 0.03896 -0.10347 -0.02039 0.14309 16 1PZ 0.03172 -0.02204 -0.04881 0.09203 0.09309 17 5 C 1S 0.22336 -0.33412 0.13900 -0.14190 -0.26723 18 1PX -0.06396 0.04649 -0.18652 -0.03323 -0.13120 19 1PY 0.07644 -0.04938 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17476 -0.27806 0.00476 0.27672 -0.30048 22 1PX -0.01779 0.01212 -0.01511 -0.06694 -0.02349 23 1PY 0.08756 -0.09800 -0.02365 0.08488 -0.02184 24 1PZ -0.02624 0.03714 -0.06067 0.12408 0.02406 25 7 H 1S 0.01769 -0.02296 -0.11709 -0.07413 0.11962 26 8 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 27 9 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10476 28 10 C 1S 0.06488 -0.06307 -0.30867 -0.12959 0.35011 29 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 30 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 31 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 32 11 C 1S 0.04773 -0.10519 -0.19753 -0.38441 -0.23521 33 1PX -0.03650 0.05631 0.05601 0.10652 0.06224 34 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 35 1PZ 0.01942 -0.03231 -0.05837 -0.06053 -0.01990 36 12 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 37 13 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 38 14 H 1S 0.01492 -0.03801 -0.05855 -0.14597 -0.11136 39 15 O 1S 0.30076 -0.21564 0.60745 -0.25993 0.34534 40 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 41 1PY 0.09014 0.06124 0.01322 -0.00361 0.07356 42 1PZ 0.11816 -0.08206 0.09937 -0.00178 0.02979 43 16 S 1S 0.52370 0.27515 0.06825 0.03645 0.07433 44 1PX 0.16420 -0.03687 0.04443 0.00563 0.08424 45 1PY 0.11633 0.25315 -0.13537 0.00439 -0.14247 46 1PZ -0.07556 -0.14136 -0.08504 0.10360 0.03362 47 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 48 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 49 1D-1 -0.03231 -0.04494 0.01442 -0.00069 0.03590 50 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 51 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 52 17 O 1S 0.39640 0.50347 -0.06002 -0.05327 -0.24208 53 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 54 1PY -0.20284 -0.19111 -0.00581 0.01457 0.03561 55 1PZ 0.11912 0.11184 -0.02588 0.01017 -0.02477 56 18 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 57 19 H 1S 0.01417 -0.03212 -0.08922 -0.14878 -0.06591 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 0.29843 -0.19105 -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 0.07350 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00907 0.07609 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.13918 -0.08711 0.10099 -0.23438 0.21438 10 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 11 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 12 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 13 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 14 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 15 1PY -0.04153 0.10680 0.06979 -0.15818 0.15107 16 1PZ 0.09464 -0.06606 0.12675 -0.15696 0.06393 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12152 18 1PX -0.05508 -0.08621 0.09387 0.02393 -0.15169 19 1PY -0.10890 -0.05116 0.04005 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S 0.24501 0.25726 0.20443 0.09802 0.25374 22 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 23 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 24 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 25 7 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 26 8 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 27 9 H 1S -0.10485 -0.11196 -0.21339 0.12157 0.08072 28 10 C 1S 0.35754 0.25572 -0.04405 0.23131 -0.22785 29 1PX -0.01891 0.05854 0.02288 0.01657 -0.15203 30 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 31 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 32 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 33 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 34 1PY 0.00344 0.04799 0.02965 -0.05131 0.06718 35 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 36 12 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 37 13 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 38 14 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 39 15 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 40 1PX 0.16327 -0.16536 -0.24939 -0.00996 -0.05322 41 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 42 1PZ -0.00917 -0.02201 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0.85033 27 9 H 1S 0.82108 28 10 C 1S 1.12038 29 1PX 1.10700 30 1PY 1.04192 31 1PZ 1.09081 32 11 C 1S 1.12113 33 1PX 1.03337 34 1PY 1.12303 35 1PZ 1.03425 36 12 H 1S 0.85108 37 13 H 1S 0.83581 38 14 H 1S 0.84308 39 15 O 1S 1.88038 40 1PX 1.42523 41 1PY 1.61762 42 1PZ 1.64916 43 16 S 1S 1.85370 44 1PX 1.03372 45 1PY 0.76811 46 1PZ 0.80303 47 1D 0 0.06488 48 1D+1 0.05177 49 1D-1 0.06994 50 1D+2 0.08304 51 1D-2 0.09435 52 17 O 1S 1.88300 53 1PX 1.73935 54 1PY 1.41170 55 1PZ 1.61867 56 18 H 1S 0.83919 57 19 H 1S 0.83930 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 4.414657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572393 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822543 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652716 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839298 Mulliken charges: 1 1 C -0.095680 2 C -0.414657 3 C 0.087706 4 C -0.047122 5 C 0.156561 6 C -0.250172 7 H 0.162771 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.156917 15 O -0.572393 16 S 1.177457 17 O -0.652716 18 H 0.160813 19 H 0.160702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235733 3 C 0.087706 4 C -0.047122 5 C 0.305485 6 C -0.085978 10 C -0.036529 11 C 0.005833 15 O -0.572393 16 S 1.177457 17 O -0.652716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5032 Tot= 3.8904 N-N= 3.528268211171D+02 E-N=-6.337254979219D+02 KE=-3.453671692432D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173104 -0.998792 2 O -1.112677 -0.981527 3 O -1.038922 -0.956337 4 O -1.012031 -1.000991 5 O -0.983481 -0.946048 6 O -0.903099 -0.878571 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550993 13 O -0.613033 -0.595404 14 O -0.597680 -0.544829 15 O -0.556914 -0.514847 16 O -0.547795 -0.455882 17 O -0.527853 -0.491464 18 O -0.519112 -0.510227 19 O -0.504807 -0.471584 20 O -0.494273 -0.421067 21 O -0.472672 -0.400593 22 O -0.467098 -0.398316 23 O -0.452906 -0.421651 24 O -0.433331 -0.421725 25 O -0.409214 -0.345623 26 O -0.397229 -0.289685 27 O -0.387885 -0.366441 28 O -0.360097 -0.364149 29 O -0.321859 -0.278944 30 V -0.008851 -0.212855 31 V -0.001720 -0.250404 32 V 0.017882 -0.189956 33 V 0.034455 -0.194831 34 V 0.041620 -0.142665 35 V 0.063332 -0.236811 36 V 0.113750 -0.216519 37 V 0.116547 -0.147308 38 V 0.126972 -0.230016 39 V 0.135466 -0.201796 40 V 0.136039 -0.215747 41 V 0.148336 -0.241112 42 V 0.183328 -0.237985 43 V 0.188808 -0.256917 44 V 0.201558 -0.213105 45 V 0.202662 -0.185792 46 V 0.203840 -0.172870 47 V 0.204273 -0.195104 48 V 0.206948 -0.169147 49 V 0.209802 -0.164168 50 V 0.211838 -0.215139 51 V 0.213485 -0.223932 52 V 0.221164 -0.246240 53 V 0.223844 -0.241946 54 V 0.228168 -0.129182 55 V 0.232252 -0.122751 56 V 0.235158 -0.246415 57 V 0.267657 -0.036070 Total kinetic energy from orbitals=-3.453671692432D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|AMS1015|13-Feb-2 018|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,-0.1228689257,-1.2498954693,1.5 668657847|C,-0.4267547108,0.171815057,1.2276167521|C,0.8011454193,0.84 6146174,0.6643287199|C,1.4306887413,0.0558041668,-0.4230355051|C,0.679 8371403,-1.2428871402,-0.7066798048|C,0.463159914,-1.9754316993,0.6010 107107|H,2.1050919057,2.5310661316,0.6992445578|H,-0.3787539254,-1.614 7046736,2.5539979881|H,-0.8917342035,0.7405892083,2.0523638309|C,1.239 5842317,2.0276211544,1.1058231577|C,2.5236661491,0.4041586892,-1.10259 58645|H,1.1221090185,-1.8588200828,-1.5151241008|H,0.7581536049,-3.011 0618539,0.6762827395|H,2.9490401854,-0.1929418036,-1.8970750963|O,-0.6 280842942,-0.9095251439,-1.2199268287|S,-1.6043219,0.076199969,-0.2336 469805|O,-1.7186648329,1.421185416,-0.7791108597|H,0.7578582492,2.5875 843157,1.8935710542|H,3.0696984229,1.3208550047,-0.9228126452||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.990e-009|RMSF=7.018e- 006|Dipole=0.4068264,-0.7352621,1.2792901|PG=C01 [X(C8H8O2S1)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:23:23 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\Ex3_altexoprod_GS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1228689257,-1.2498954693,1.5668657847 C,0,-0.4267547108,0.171815057,1.2276167521 C,0,0.8011454193,0.846146174,0.6643287199 C,0,1.4306887413,0.0558041668,-0.4230355051 C,0,0.6798371403,-1.2428871402,-0.7066798048 C,0,0.463159914,-1.9754316993,0.6010107107 H,0,2.1050919057,2.5310661316,0.6992445578 H,0,-0.3787539254,-1.6147046736,2.5539979881 H,0,-0.8917342035,0.7405892083,2.0523638309 C,0,1.2395842317,2.0276211544,1.1058231577 C,0,2.5236661491,0.4041586892,-1.1025958645 H,0,1.1221090185,-1.8588200828,-1.5151241008 H,0,0.7581536049,-3.0110618539,0.6762827395 H,0,2.9490401854,-0.1929418036,-1.8970750963 O,0,-0.6280842942,-0.9095251439,-1.2199268287 S,0,-1.6043219,0.076199969,-0.2336469805 O,0,-1.7186648329,1.421185416,-0.7791108597 H,0,0.7578582492,2.5875843157,1.8935710542 H,0,3.0696984229,1.3208550047,-0.9228126452 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(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.082 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1032 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9801 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 104.8219 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0137 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 104.0188 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 110.0633 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6045 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3608 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5853 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0536 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7475 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3286 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 108.3677 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.7141 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 106.7967 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 103.3237 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9838 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0237 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4198 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.6087 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.9637 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5602 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.3896 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 113.0465 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 116.5647 calculate D2E/DX2 analytically ! ! A32 A(2,16,15) 96.929 calculate D2E/DX2 analytically ! ! A33 A(2,16,17) 107.0711 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 111.2809 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.7315 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.9785 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 60.6175 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.9054 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.6584 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) -119.7457 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.08 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 179.4919 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.3101 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.0056 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -130.6323 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 178.7806 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -1.8574 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) -61.8647 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) 117.4974 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) -53.7528 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -168.5736 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,15) 61.9324 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -52.8884 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,15) -176.7238 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 68.4555 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.1383 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 179.9603 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.2054 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 0.6167 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -178.7578 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,18) 0.1518 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.5216 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,18) 179.4313 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -50.4239 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 179.9336 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,15) 65.3132 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 129.7468 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 0.1043 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,15) -114.5161 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.3381 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,19) -0.097 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.4678 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,19) 179.7089 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 53.1871 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -128.2675 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -177.3834 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 1.162 calculate D2E/DX2 analytically ! ! D45 D(15,5,6,1) -63.5598 calculate D2E/DX2 analytically ! ! D46 D(15,5,6,13) 114.9856 calculate D2E/DX2 analytically ! ! D47 D(4,5,15,16) -57.258 calculate D2E/DX2 analytically ! ! D48 D(6,5,15,16) 59.7405 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,16) -178.9077 calculate D2E/DX2 analytically ! ! D50 D(5,15,16,2) -3.5538 calculate D2E/DX2 analytically ! ! D51 D(5,15,16,17) 107.835 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 -0.122869 -1.249895 1.566866 2 6 0 -0.426755 0.171815 1.227617 3 6 0 0.801145 0.846146 0.664329 4 6 0 1.430689 0.055804 -0.423036 5 6 0 0.679837 -1.242887 -0.706680 6 6 0 0.463160 -1.975432 0.601011 7 1 0 2.105092 2.531066 0.699245 8 1 0 -0.378754 -1.614705 2.553998 9 1 0 -0.891734 0.740589 2.052364 10 6 0 1.239584 2.027621 1.105823 11 6 0 2.523666 0.404159 -1.102596 12 1 0 1.122109 -1.858820 -1.515124 13 1 0 0.758154 -3.011062 0.676283 14 1 0 2.949040 -0.192942 -1.897075 15 8 0 -0.628084 -0.909525 -1.219927 16 16 0 -1.604322 0.076200 -0.233647 17 8 0 -1.718665 1.421185 -0.779111 18 1 0 0.757858 2.587584 1.893571 19 1 0 3.069698 1.320855 -0.922813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492882 0.000000 3 C 2.462065 1.509886 0.000000 4 C 2.842200 2.487611 1.484361 0.000000 5 C 2.411098 2.639589 2.501687 1.526706 0.000000 6 C 1.342650 2.407333 2.842454 2.471983 1.514472 7 H 4.473505 3.500784 2.130833 2.800224 4.272084 8 H 1.083048 2.225588 3.319458 3.863601 3.448316 9 H 2.188354 1.104499 2.191717 3.462684 3.743840 10 C 3.579239 2.497105 1.335301 2.502397 3.780834 11 C 4.106832 3.766810 2.506881 1.333324 2.503840 12 H 3.379263 3.747677 3.488535 2.225683 1.108404 13 H 2.161260 3.440739 3.857466 3.326631 2.246144 14 H 4.748964 4.614405 3.500564 2.130741 2.769243 15 O 2.852597 2.683337 2.945420 2.409449 1.444026 16 S 2.682364 1.879122 2.680569 3.040982 2.679764 17 O 3.896774 2.693866 2.960343 3.451012 3.585435 18 H 3.950781 2.771776 2.132022 3.497038 4.630324 19 H 4.795805 4.262608 2.809039 2.129902 3.511542 6 7 8 9 10 6 C 0.000000 7 H 4.797303 0.000000 8 H 2.157105 5.176583 0.000000 9 H 3.364362 3.744023 2.462152 0.000000 10 C 4.108784 1.080679 4.240609 2.663627 0.000000 11 C 3.579164 2.818788 5.086308 4.661750 3.026815 12 H 2.219423 5.014059 4.343954 4.851748 4.689093 13 H 1.079452 5.703504 2.601574 4.323264 5.079824 14 H 3.949342 3.856597 5.736521 5.587584 4.107376 15 O 2.375455 4.794908 3.847331 3.674272 4.186183 16 S 3.029905 4.544932 3.483122 2.484963 3.700004 17 O 4.266392 4.247174 4.703361 3.027255 3.559772 18 H 4.751702 1.801291 4.403099 2.481484 1.079891 19 H 4.470077 2.241907 5.709426 4.988119 2.822091 11 12 13 14 15 11 C 0.000000 12 H 2.693625 0.000000 13 H 4.236175 2.502476 0.000000 14 H 1.081050 2.501742 4.400449 0.000000 15 O 3.416586 2.012829 3.151781 3.710504 0.000000 16 S 4.231184 3.580490 3.992549 4.855156 1.702187 17 O 4.374512 4.401153 5.281819 5.063864 2.610727 18 H 4.106390 5.614481 5.729453 5.186675 4.883081 19 H 1.082038 3.775483 5.163899 1.804252 4.328564 16 17 18 19 16 S 0.000000 17 O 1.455882 0.000000 18 H 4.051173 3.825818 0.000000 19 H 4.885753 4.791570 3.857619 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 -0.349392 -0.986065 1.704307 2 6 0 -0.458296 0.401428 1.164214 3 6 0 0.851960 0.822205 0.542979 4 6 0 1.376085 -0.189024 -0.408880 5 6 0 0.459714 -1.404290 -0.528143 6 6 0 0.139609 -1.910901 0.862722 7 1 0 2.369537 2.308647 0.375943 8 1 0 -0.657326 -1.171680 2.725931 9 1 0 -0.847538 1.136666 1.890735 10 6 0 1.442160 1.985790 0.827166 11 6 0 2.509640 -0.086671 -1.103378 12 1 0 0.820049 -2.180522 -1.232545 13 1 0 0.292866 -2.955445 1.087791 14 1 0 2.855673 -0.840235 -1.796972 15 8 0 -0.788912 -0.976894 -1.114211 16 16 0 -1.629881 0.257551 -0.297903 17 8 0 -1.560072 1.515814 -1.026938 18 1 0 1.035349 2.709392 1.517869 19 1 0 3.172476 0.766156 -1.039033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572629 1.1201256 0.9691567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.660255079894 -1.863391867718 3.220673486136 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 -0.866053330509 0.758589701387 2.200045088500 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 1.609970847463 1.553742082376 1.026082368121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.600423059170 -0.357203765248 -0.772670335721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.868733038679 -2.653724154702 -0.998044715821 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.263821862137 -3.611078691555 1.630308099085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.477776311129 4.362709831505 0.710430088630 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.242166490441 -2.214153575831 5.151263802726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.601615440969 2.147988058802 3.572971103013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 2.725287920728 3.752599275829 1.563118014206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 4.742532995147 -0.163785074718 -2.085082112373 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.549667401340 -4.120589369942 -2.329172890361 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 0.553435631078 -5.584981617226 2.055627377987 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.396440368109 -1.587813762101 -3.395784740631 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 O15 Shell 15 SP 6 bf 39 - 42 -1.490828054588 -1.846061697055 -2.105554202422 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.080028383894 0.486701568560 -0.562955599823 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 O17 Shell 17 SP 6 bf 52 - 55 -2.948107991300 2.864473719713 -1.940632466250 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 H18 Shell 18 S 6 bf 56 - 56 1.956526295613 5.120009379955 2.868356495937 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 H19 Shell 19 S 6 bf 57 - 57 5.995110556024 1.447824742716 -1.963487643551 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 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 352.8268211171 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\Ex3_altexoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588814297E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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 -- -1.17310 -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 -0.38789 -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 -- -1.17310 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.19193 -0.24200 -0.09654 0.42530 -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 -0.06073 0.04413 5 2 C 1S 0.28083 -0.14227 -0.20776 0.26618 0.19891 6 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 7 1PY -0.04009 0.08369 -0.03693 -0.11084 0.09285 8 1PZ -0.09241 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.20696 -0.17610 -0.39832 -0.10754 0.30629 10 1PX -0.06396 -0.00081 -0.04196 -0.13481 -0.01801 11 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 12 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 13 4 C 1S 0.17632 -0.24560 -0.24603 -0.37353 -0.20962 14 1PX -0.07431 0.05255 -0.06637 -0.10896 -0.06549 15 1PY -0.00753 0.03896 -0.10347 -0.02039 0.14309 16 1PZ 0.03172 -0.02204 -0.04881 0.09203 0.09309 17 5 C 1S 0.22336 -0.33412 0.13900 -0.14190 -0.26723 18 1PX -0.06396 0.04649 -0.18652 -0.03323 -0.13120 19 1PY 0.07644 -0.04938 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17476 -0.27806 0.00476 0.27672 -0.30048 22 1PX -0.01779 0.01212 -0.01511 -0.06694 -0.02349 23 1PY 0.08756 -0.09800 -0.02365 0.08488 -0.02184 24 1PZ -0.02624 0.03714 -0.06067 0.12408 0.02406 25 7 H 1S 0.01769 -0.02296 -0.11709 -0.07413 0.11962 26 8 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 27 9 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10476 28 10 C 1S 0.06488 -0.06307 -0.30867 -0.12959 0.35011 29 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 30 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 31 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 32 11 C 1S 0.04773 -0.10519 -0.19753 -0.38441 -0.23521 33 1PX -0.03650 0.05631 0.05601 0.10652 0.06224 34 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 35 1PZ 0.01942 -0.03231 -0.05837 -0.06053 -0.01990 36 12 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 37 13 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 38 14 H 1S 0.01492 -0.03801 -0.05855 -0.14597 -0.11136 39 15 O 1S 0.30076 -0.21564 0.60745 -0.25993 0.34534 40 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07507 41 1PY 0.09014 0.06124 0.01322 -0.00361 0.07356 42 1PZ 0.11816 -0.08206 0.09937 -0.00178 0.02979 43 16 S 1S 0.52370 0.27515 0.06825 0.03645 0.07433 44 1PX 0.16420 -0.03687 0.04443 0.00563 0.08424 45 1PY 0.11633 0.25315 -0.13537 0.00439 -0.14247 46 1PZ -0.07556 -0.14136 -0.08504 0.10360 0.03362 47 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 48 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 49 1D-1 -0.03231 -0.04494 0.01442 -0.00069 0.03590 50 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 51 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 52 17 O 1S 0.39640 0.50347 -0.06002 -0.05327 -0.24208 53 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 54 1PY -0.20284 -0.19111 -0.00581 0.01457 0.03561 55 1PZ 0.11912 0.11184 -0.02588 0.01017 -0.02477 56 18 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 57 19 H 1S 0.01417 -0.03212 -0.08922 -0.14878 -0.06591 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 0.29843 -0.19105 -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 0.07350 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00907 0.07609 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.13918 -0.08711 0.10099 -0.23438 0.21438 10 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 11 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 12 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 13 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 14 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 15 1PY -0.04153 0.10680 0.06979 -0.15818 0.15107 16 1PZ 0.09464 -0.06606 0.12675 -0.15696 0.06393 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12152 18 1PX -0.05508 -0.08621 0.09387 0.02393 -0.15169 19 1PY -0.10890 -0.05116 0.04005 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S 0.24501 0.25726 0.20443 0.09802 0.25374 22 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 23 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 24 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 25 7 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 26 8 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 27 9 H 1S -0.10485 -0.11196 -0.21339 0.12157 0.08072 28 10 C 1S 0.35754 0.25572 -0.04405 0.23131 -0.22785 29 1PX -0.01891 0.05854 0.02288 0.01657 -0.15203 30 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 31 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 32 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 33 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 34 1PY 0.00344 0.04799 0.02965 -0.05131 0.06718 35 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 36 12 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 37 13 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 38 14 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 39 15 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 40 1PX 0.16327 -0.16536 -0.24939 -0.00996 -0.05322 41 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 42 1PZ -0.00917 -0.02201 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1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.09435 52 17 O 1S 0.00000 1.88300 53 1PX 0.00000 0.00000 1.73935 54 1PY 0.00000 0.00000 0.00000 1.41170 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61867 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83919 57 19 H 1S 0.00000 0.83930 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 1.08586 10 1PX 0.92592 11 1PY 0.95255 12 1PZ 0.94797 13 4 C 1S 1.10902 14 1PX 0.97873 15 1PY 0.97778 16 1PZ 0.98159 17 5 C 1S 1.10019 18 1PX 0.81678 19 1PY 0.97643 20 1PZ 0.95004 21 6 C 1S 1.12912 22 1PX 1.03393 23 1PY 1.07395 24 1PZ 1.01317 25 7 H 1S 0.83723 26 8 H 1S 0.85033 27 9 H 1S 0.82108 28 10 C 1S 1.12038 29 1PX 1.10700 30 1PY 1.04192 31 1PZ 1.09081 32 11 C 1S 1.12113 33 1PX 1.03337 34 1PY 1.12303 35 1PZ 1.03425 36 12 H 1S 0.85108 37 13 H 1S 0.83581 38 14 H 1S 0.84308 39 15 O 1S 1.88038 40 1PX 1.42523 41 1PY 1.61762 42 1PZ 1.64916 43 16 S 1S 1.85370 44 1PX 1.03372 45 1PY 0.76811 46 1PZ 0.80303 47 1D 0 0.06488 48 1D+1 0.05177 49 1D-1 0.06994 50 1D+2 0.08304 51 1D-2 0.09435 52 17 O 1S 1.88300 53 1PX 1.73935 54 1PY 1.41170 55 1PZ 1.61867 56 18 H 1S 0.83919 57 19 H 1S 0.83930 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 4.414657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572393 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822543 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652716 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839298 Mulliken charges: 1 1 C -0.095680 2 C -0.414657 3 C 0.087706 4 C -0.047122 5 C 0.156561 6 C -0.250172 7 H 0.162771 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.156917 15 O -0.572393 16 S 1.177457 17 O -0.652716 18 H 0.160813 19 H 0.160702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235733 3 C 0.087706 4 C -0.047122 5 C 0.305485 6 C -0.085978 10 C -0.036529 11 C 0.005833 15 O -0.572393 16 S 1.177457 17 O -0.652716 APT charges: 1 1 C -0.051668 2 C -0.547224 3 C 0.177797 4 C -0.046813 5 C 0.368577 6 C -0.365459 7 H 0.175469 8 H 0.173207 9 H 0.170822 10 C -0.468796 11 C -0.393366 12 H 0.104676 13 H 0.202666 14 H 0.202104 15 O -0.772967 16 S 1.409609 17 O -0.714678 18 H 0.205941 19 H 0.170109 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121538 2 C -0.376402 3 C 0.177797 4 C -0.046813 5 C 0.473253 6 C -0.162793 10 C -0.087386 11 C -0.021153 15 O -0.772967 16 S 1.409609 17 O -0.714678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5032 Tot= 3.8904 N-N= 3.528268211171D+02 E-N=-6.337254979701D+02 KE=-3.453671692628D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173104 -0.998792 2 O -1.112677 -0.981527 3 O -1.038922 -0.956337 4 O -1.012031 -1.000991 5 O -0.983481 -0.946048 6 O -0.903099 -0.878571 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550993 13 O -0.613033 -0.595404 14 O -0.597680 -0.544829 15 O -0.556914 -0.514847 16 O -0.547795 -0.455883 17 O -0.527853 -0.491464 18 O -0.519112 -0.510227 19 O -0.504807 -0.471584 20 O -0.494273 -0.421067 21 O -0.472672 -0.400593 22 O -0.467098 -0.398316 23 O -0.452906 -0.421651 24 O -0.433331 -0.421725 25 O -0.409214 -0.345623 26 O -0.397229 -0.289685 27 O -0.387885 -0.366441 28 O -0.360097 -0.364149 29 O -0.321859 -0.278944 30 V -0.008851 -0.212855 31 V -0.001720 -0.250404 32 V 0.017882 -0.189956 33 V 0.034455 -0.194831 34 V 0.041620 -0.142665 35 V 0.063331 -0.236811 36 V 0.113750 -0.216519 37 V 0.116547 -0.147308 38 V 0.126972 -0.230016 39 V 0.135466 -0.201796 40 V 0.136039 -0.215747 41 V 0.148336 -0.241112 42 V 0.183328 -0.237985 43 V 0.188808 -0.256917 44 V 0.201558 -0.213105 45 V 0.202662 -0.185792 46 V 0.203840 -0.172870 47 V 0.204273 -0.195103 48 V 0.206948 -0.169147 49 V 0.209802 -0.164168 50 V 0.211838 -0.215139 51 V 0.213485 -0.223931 52 V 0.221164 -0.246240 53 V 0.223844 -0.241946 54 V 0.228168 -0.129182 55 V 0.232252 -0.122752 56 V 0.235158 -0.246415 57 V 0.267657 -0.036070 Total kinetic energy from orbitals=-3.453671692628D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.791 79.807 Approx polarizability: 63.263 -7.821 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 --- -1.4153 -0.4541 -0.1013 0.1652 0.4136 0.6736 Low frequencies --- 55.6624 111.0974 177.5315 Diagonal vibrational polarizability: 31.2482591 11.5906524 24.4019307 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 -- 55.6624 111.0974 177.5315 Red. masses -- 4.0859 6.3262 5.3446 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3187 4.3210 4.9767 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 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 4 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 5 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 6 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 7 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 8 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 9 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 11 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 12 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 13 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 14 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 15 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 16 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 17 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 18 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 19 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 4 5 6 A A A Frequencies -- 226.4071 293.3074 302.7513 Red. masses -- 7.0809 6.4202 3.2783 Frc consts -- 0.2139 0.3254 0.1770 IR Inten -- 14.5755 5.3049 5.4989 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 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 4 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 5 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 6 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 7 1 0.06 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 8 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 9 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 10 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 11 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 12 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 13 1 0.46 0.13 0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 14 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 15 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 16 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 17 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 18 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 19 1 0.05 -0.10 0.03 0.04 -0.14 -0.26 0.10 -0.35 -0.25 7 8 9 A A A Frequencies -- 345.4416 363.7117 392.4404 Red. masses -- 3.5130 6.8699 2.6571 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8979 35.0485 2.5074 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 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 4 6 -0.09 -0.08 0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 5 6 -0.09 -0.06 0.01 0.05 0.03 0.03 0.03 0.08 0.00 6 6 0.02 -0.03 0.05 0.16 0.11 0.10 0.13 0.00 -0.02 7 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 8 1 0.60 0.06 0.26 -0.20 0.02 -0.01 -0.18 -0.18 -0.10 9 1 -0.11 -0.06 0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 10 6 0.05 -0.08 -0.09 -0.02 -0.19 -0.07 0.14 0.05 -0.08 11 6 -0.09 0.10 0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 12 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 13 1 0.13 -0.01 0.07 0.51 0.18 0.21 0.30 0.02 -0.03 14 1 0.02 0.21 0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 15 8 0.04 0.10 -0.13 0.16 0.26 -0.04 0.02 0.01 0.00 16 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 17 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 18 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 0.37 0.22 -0.13 19 1 -0.20 0.18 0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 10 11 12 A A A Frequencies -- 445.4342 470.6331 512.2418 Red. masses -- 3.3247 2.9839 3.6147 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1974 7.9516 10.0209 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 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 4 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 5 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 6 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 7 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 8 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 9 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 11 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 13 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 14 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 15 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 16 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 17 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 18 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 19 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 13 14 15 A A A Frequencies -- 562.0276 614.5636 618.2652 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0203 6.2724 5.1186 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 0.15 0.05 0.00 0.00 0.05 -0.06 0.03 -0.03 0.05 4 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 0.05 -0.03 0.04 5 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 -0.02 0.03 -0.03 6 6 0.07 -0.08 0.11 0.00 -0.03 0.07 0.02 0.06 -0.02 7 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 0.02 -0.02 0.04 8 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 -0.02 -0.05 0.01 9 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.00 0.02 0.02 10 6 0.06 0.12 0.03 0.03 0.03 0.00 -0.01 0.00 0.00 11 6 -0.03 0.02 0.04 0.04 0.01 -0.01 0.01 0.00 -0.01 12 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 -0.05 0.04 -0.05 13 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 0.11 0.07 -0.03 14 1 0.12 0.08 0.07 0.03 0.01 -0.01 0.34 -0.29 0.47 15 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 -0.06 -0.01 -0.03 16 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 -0.07 0.05 -0.10 19 1 -0.14 0.11 0.10 0.09 -0.03 0.05 -0.34 0.32 -0.54 16 17 18 A A A Frequencies -- 630.4369 698.0367 751.3007 Red. masses -- 6.4508 3.5326 4.7989 Frc consts -- 1.5106 1.0141 1.5960 IR Inten -- 59.8122 47.3915 3.1266 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 0.00 0.02 -0.07 0.03 -0.02 -0.01 0.18 -0.17 0.28 4 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 -0.21 0.17 -0.27 5 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 0.04 -0.02 0.01 6 6 0.04 0.00 -0.02 0.06 0.05 -0.03 -0.03 -0.05 0.02 7 1 0.16 -0.04 0.33 0.14 -0.01 0.32 -0.03 -0.02 -0.07 8 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 0.25 0.22 0.05 9 1 0.04 0.06 -0.01 0.30 0.07 0.34 -0.16 0.04 -0.23 10 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 11 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 -0.02 -0.01 0.04 12 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 0.08 -0.05 0.06 13 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 -0.13 -0.05 0.06 14 1 0.05 0.09 -0.01 0.04 0.03 0.02 0.20 -0.22 0.37 15 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 0.09 0.03 0.07 16 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 -0.01 0.01 0.02 17 8 0.00 -0.09 0.03 0.01 0.03 -0.02 0.01 0.00 0.01 18 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 -0.21 0.19 -0.34 19 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 -0.02 -0.01 0.02 19 20 21 A A A Frequencies -- 821.3067 837.5971 864.4527 Red. masses -- 2.3189 3.9196 1.8651 Frc consts -- 0.9216 1.6202 0.8212 IR Inten -- 14.0375 3.1149 15.1174 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 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 4 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 5 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 6 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 7 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 8 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 11 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 12 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 13 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 14 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 15 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 16 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 19 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 22 23 24 A A A Frequencies -- 932.0443 948.8244 966.8593 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8301 3.1972 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 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 5 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 6 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 7 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 8 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 9 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 11 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 12 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 13 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 14 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 15 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 16 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 19 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 25 26 27 A A A Frequencies -- 1029.6105 1035.9508 1042.0006 Red. masses -- 1.3837 3.1414 1.4157 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1362 66.3901 132.7978 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 -0.03 0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 4 6 -0.01 0.01 -0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 5 6 -0.03 0.01 -0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 6 6 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 7 1 0.34 -0.30 0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 8 1 0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 9 1 -0.05 0.04 -0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 10 6 -0.09 0.07 -0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 11 6 0.03 -0.02 0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 12 1 -0.03 -0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 13 1 -0.01 -0.01 -0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 14 1 -0.10 0.07 -0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 15 8 0.02 -0.01 0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 16 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 17 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 18 1 0.34 -0.28 0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 19 1 -0.08 0.08 -0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 28 29 30 A A A Frequencies -- 1060.8640 1073.9979 1091.9182 Red. masses -- 2.0661 2.3446 1.9671 Frc consts -- 1.3700 1.5934 1.3819 IR Inten -- 9.5184 138.8758 118.7016 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 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 6 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 7 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 8 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 9 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.43 -0.64 10 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 11 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 12 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 13 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 14 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 15 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 16 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 17 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 18 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 19 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1118.4892 1145.9322 1195.4804 Red. masses -- 1.7407 1.1683 1.4605 Frc consts -- 1.2831 0.9039 1.2298 IR Inten -- 52.3678 3.5692 6.1224 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 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 5 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 6 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 7 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 8 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 9 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 10 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 12 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 13 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 14 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 15 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 16 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 19 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 34 35 36 A A A Frequencies -- 1198.6416 1225.2967 1258.0385 Red. masses -- 1.5001 2.2693 1.8268 Frc consts -- 1.2699 2.0073 1.7034 IR Inten -- 20.4568 13.9245 41.9405 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 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 4 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 5 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 6 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 7 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 8 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 9 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 11 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 12 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 13 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 14 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 15 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 16 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 19 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 37 38 39 A A A Frequencies -- 1311.3322 1312.7009 1330.4688 Red. masses -- 2.2553 2.4271 1.1567 Frc consts -- 2.2850 2.4642 1.2063 IR Inten -- 16.4344 0.2442 18.1638 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 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 4 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 5 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 6 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 7 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 8 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 9 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 10 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 12 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 13 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 14 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 19 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 40 41 42 A A A Frequencies -- 1350.8160 1736.9459 1790.9065 Red. masses -- 1.4493 8.5747 9.7417 Frc consts -- 1.5581 15.2420 18.4091 IR Inten -- 40.2144 6.4265 6.4833 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 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 4 6 -0.01 0.09 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 5 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 8 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 9 1 -0.14 -0.11 0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 10 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 11 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 12 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 14 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 19 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 43 44 45 A A A Frequencies -- 1803.4577 2705.5028 2720.2190 Red. masses -- 9.9224 1.0676 1.0705 Frc consts -- 19.0142 4.6041 4.6669 IR Inten -- 0.5008 55.5839 39.9530 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 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 11 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 13 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 14 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 19 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7136 2729.3868 2757.8777 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7990 4.8051 IR Inten -- 78.8591 75.9051 100.4186 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 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 7 1 0.11 0.04 -0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 8 1 0.00 0.00 0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 9 1 0.03 -0.06 -0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 10 6 -0.01 0.00 0.01 -0.06 0.02 0.05 0.00 0.00 0.00 11 6 0.02 0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.03 -0.07 -0.06 -0.01 0.02 0.01 0.00 0.01 0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 14 1 0.25 -0.43 -0.43 -0.05 0.08 0.08 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.07 -0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 19 1 -0.47 -0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0142 2781.0504 2789.7355 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4923 169.4740 124.2086 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 8 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 9 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 11 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 12 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 13 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 14 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 19 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.691741611.195391862.17682 X 0.99514 0.07500 -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 353112.0 (Joules/Mol) 84.39580 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.09 159.84 255.43 325.75 422.00 (Kelvin) 435.59 497.01 523.30 564.63 640.88 677.14 737.00 808.63 884.22 889.54 907.06 1004.32 1080.95 1181.68 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.20 1526.34 1545.24 1571.02 1609.25 1648.74 1720.03 1724.58 1762.93 1810.03 1886.71 1888.68 1914.25 1943.52 2499.07 2576.71 2594.77 3892.61 3913.78 3918.81 3926.97 3967.97 3989.74 4001.31 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 95.485 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 0.143964D-45 -45.841747 -105.554524 Total V=0 0.104890D+17 16.020732 36.889100 Vib (Bot) 0.235197D-59 -59.628568 -137.299852 Vib (Bot) 1 0.371172D+01 0.569575 1.311495 Vib (Bot) 2 0.184310D+01 0.265549 0.611450 Vib (Bot) 3 0.113231D+01 0.053965 0.124260 Vib (Bot) 4 0.871288D+00 -0.059838 -0.137782 Vib (Bot) 5 0.650808D+00 -0.186547 -0.429540 Vib (Bot) 6 0.627186D+00 -0.202604 -0.466512 Vib (Bot) 7 0.535671D+00 -0.271102 -0.624236 Vib (Bot) 8 0.502695D+00 -0.298695 -0.687771 Vib (Bot) 9 0.456673D+00 -0.340394 -0.783787 Vib (Bot) 10 0.386412D+00 -0.412949 -0.950851 Vib (Bot) 11 0.358207D+00 -0.445865 -1.026643 Vib (Bot) 12 0.317348D+00 -0.498464 -1.147755 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239323D+00 -0.621016 -1.429942 Vib (Bot) 15 0.236967D+00 -0.625312 -1.439835 Vib (V=0) 0.171361D+03 2.233912 5.143772 Vib (V=0) 1 0.424524D+01 0.627903 1.445799 Vib (V=0) 2 0.240972D+01 0.381966 0.879510 Vib (V=0) 3 0.173779D+01 0.239997 0.552615 Vib (V=0) 4 0.150456D+01 0.177410 0.408501 Vib (V=0) 5 0.132070D+01 0.120805 0.278163 Vib (V=0) 6 0.130210D+01 0.114644 0.263977 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082432 0.189806 Vib (V=0) 9 0.117716D+01 0.070837 0.163108 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047303 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 0.022557 0.051939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854306 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002835 0.000007072 -0.000000756 2 6 0.000002420 -0.000010583 0.000015867 3 6 0.000006397 0.000000767 -0.000014421 4 6 0.000001271 0.000001812 0.000000721 5 6 0.000014962 -0.000003875 0.000017107 6 6 -0.000002479 0.000008533 -0.000006760 7 1 0.000001091 -0.000000100 0.000000032 8 1 0.000000937 -0.000000357 -0.000000824 9 1 0.000002467 -0.000000938 0.000000731 10 6 -0.000002195 0.000001825 0.000001137 11 6 0.000003290 -0.000000329 0.000004121 12 1 0.000000937 -0.000001194 -0.000002385 13 1 -0.000001146 -0.000003056 0.000001169 14 1 -0.000000793 -0.000000165 -0.000000079 15 8 -0.000018010 0.000000964 0.000001070 16 16 -0.000002255 -0.000019737 -0.000017614 17 8 -0.000002504 0.000018463 0.000001241 18 1 0.000001295 -0.000000647 0.000001726 19 1 -0.000002849 0.000001545 -0.000002082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019737 RMS 0.000007018 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016788 RMS 0.000003523 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 0.05753 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 0.34546 Eigenvalues --- 0.36374 0.43388 0.48698 0.64546 0.77298 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 63.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015236 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 2.82114 -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 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.80503 0.00000 0.00000 -0.00002 -0.00002 2.80502 R8 2.52335 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86194 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00010 0.00010 2.72892 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 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 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 3.21667 -0.00001 0.00000 -0.00010 -0.00010 3.21656 R20 2.75122 0.00002 0.00000 0.00003 0.00003 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 2.18556 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 0.00000 0.00000 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A12 2.18225 0.00000 0.00000 0.00002 0.00002 2.18226 A13 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A19 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A20 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 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 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.86874 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A34 1.94222 0.00001 0.00000 0.00021 0.00021 1.94242 D1 -0.88543 0.00000 0.00000 0.00004 0.00004 -0.88539 D2 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D3 1.05797 0.00000 0.00000 -0.00002 -0.00002 1.05795 D4 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D5 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D6 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D7 -0.03630 0.00000 0.00000 0.00000 0.00000 -0.03630 D8 3.13273 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 0.87276 0.00000 0.00000 0.00006 0.00006 0.87282 D12 -2.27996 0.00000 0.00000 0.00016 0.00016 -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 0.00010 0.00010 -0.93807 D18 -2.94216 0.00000 0.00000 -0.00009 -0.00009 -2.94225 D19 1.08092 0.00000 0.00000 0.00010 0.00010 1.08102 D20 -0.92308 0.00000 0.00000 -0.00009 -0.00009 -0.92316 D21 -3.08441 0.00000 0.00000 0.00006 0.00006 -3.08435 D22 1.19477 0.00000 0.00000 -0.00013 -0.00013 1.19465 D23 0.00241 0.00000 0.00000 -0.00015 -0.00015 0.00227 D24 3.14090 0.00000 0.00000 -0.00020 -0.00020 3.14070 D25 -3.12772 0.00000 0.00000 -0.00025 -0.00025 -3.12797 D26 0.01076 0.00000 0.00000 -0.00030 -0.00030 0.01046 D27 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D28 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D29 0.00910 0.00000 0.00000 0.00007 0.00007 0.00917 D30 3.13167 0.00000 0.00000 0.00011 0.00011 3.13177 D31 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D32 3.14043 0.00000 0.00000 0.00005 0.00005 3.14049 D33 1.13993 0.00000 0.00000 0.00011 0.00011 1.14004 D34 2.26451 0.00000 0.00000 0.00021 0.00021 2.26472 D35 0.00182 0.00000 0.00000 0.00011 0.00011 0.00193 D36 -1.99868 0.00000 0.00000 0.00016 0.00016 -1.99852 D37 -3.13004 0.00000 0.00000 -0.00003 -0.00003 -3.13007 D38 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D39 0.00816 0.00000 0.00000 -0.00009 -0.00009 0.00808 D40 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D41 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D42 -2.23869 0.00000 0.00000 -0.00013 -0.00013 -2.23882 D43 -3.09592 0.00000 0.00000 0.00003 0.00003 -3.09590 D44 0.02028 0.00000 0.00000 -0.00003 -0.00003 0.02025 D45 -1.10933 0.00000 0.00000 -0.00002 -0.00002 -1.10935 D46 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D47 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D48 1.04267 0.00000 0.00000 0.00013 0.00013 1.04280 D49 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D50 -0.06202 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 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-7.305978D-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(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,16) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,15) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0799 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,19) 1.082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7022 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1032 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9801 -DE/DX = 0.0 ! ! A6 A(1,2,16) 104.8219 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0137 -DE/DX = 0.0 ! ! A8 A(3,2,16) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,16) 110.0633 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6045 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3608 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5853 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0536 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7475 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3286 -DE/DX = 0.0 ! ! A18 A(4,5,15) 108.3677 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7141 -DE/DX = 0.0 ! ! A20 A(6,5,15) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,15) 103.3237 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9838 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0237 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4198 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.6087 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9637 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5602 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.3896 -DE/DX = 0.0 ! ! A30 A(14,11,19) 113.0465 -DE/DX = 0.0 ! ! A31 A(5,15,16) 116.5647 -DE/DX = 0.0 ! ! A32 A(2,16,15) 96.929 -DE/DX = 0.0 ! ! A33 A(2,16,17) 107.0711 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.2809 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7315 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9785 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 60.6175 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9054 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -119.7457 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.08 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4919 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3101 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0056 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.6323 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.7806 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8574 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) -61.8647 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) 117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) -53.7528 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -168.5736 -DE/DX = 0.0 ! ! D19 D(3,2,16,15) 61.9324 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -52.8884 -DE/DX = 0.0 ! ! D21 D(9,2,16,15) -176.7238 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 68.4555 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1383 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9603 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2054 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.6167 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -178.7578 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 0.1518 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.5216 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) 179.4313 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.4239 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.9336 -DE/DX = 0.0 ! ! D33 D(3,4,5,15) 65.3132 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7468 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.1043 -DE/DX = 0.0 ! ! D36 D(11,4,5,15) -114.5161 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3381 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) -0.097 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4678 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) 179.7089 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1871 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2675 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3834 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.162 -DE/DX = 0.0 ! ! D45 D(15,5,6,1) -63.5598 -DE/DX = 0.0 ! ! D46 D(15,5,6,13) 114.9856 -DE/DX = 0.0 ! ! D47 D(4,5,15,16) -57.258 -DE/DX = 0.0 ! ! D48 D(6,5,15,16) 59.7405 -DE/DX = 0.0 ! ! D49 D(12,5,15,16) -178.9077 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) -3.5538 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:23:28 2018.