Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15292. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altlef t_guessts_tsberny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.60026 -0.53014 1.66084 C -0.28734 0.70357 1.12776 C 0.86775 -1.5877 0.0676 C -0.01965 -1.71063 1.10072 H -1.38273 -0.63512 2.41459 H -0.39311 -2.68186 1.41739 H 1.16603 -2.4513 -0.52876 H -0.75935 1.60757 1.53095 S -1.39675 0.38858 -0.74574 O -0.67009 -0.75411 -1.26664 O -2.77139 0.47806 -0.35789 C 1.59079 -0.32143 -0.18825 C 2.71273 -0.31369 -0.92386 H 3.13301 -1.20123 -1.37549 H 3.28732 0.57801 -1.13027 C 1.00371 0.90089 0.42339 C 1.5871 2.10723 0.37764 H 2.53567 2.29423 -0.10383 H 1.16406 2.99225 0.82845 Add virtual bond connecting atoms S9 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms O10 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3799 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4298 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4839 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3674 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4804 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4509 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4311 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3416 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4876 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3408 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0801 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.6513 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0193 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.8297 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.8259 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 94.9692 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9717 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 102.3611 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 116.0658 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 93.0697 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.2786 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 92.2141 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 121.6284 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 99.179 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 116.6816 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 84.9804 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.0293 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.9306 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5373 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 99.5519 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 104.1604 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 128.8742 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 115.5162 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 120.5389 calculate D2E/DX2 analytically ! ! A24 A(3,12,16) 116.0408 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 123.4181 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.3339 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.6496 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 113.016 calculate D2E/DX2 analytically ! ! A29 A(2,16,12) 115.4224 calculate D2E/DX2 analytically ! ! A30 A(2,16,17) 120.9578 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 123.6111 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.5813 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.5619 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.853 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 177.7471 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 70.4375 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -26.0043 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 5.9505 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -101.3591 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 162.1991 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.8589 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.1352 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 173.8352 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 1.8411 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -61.6685 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 72.6652 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) 176.3162 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) -49.3501 calculate D2E/DX2 analytically ! ! D15 D(16,2,9,10) 58.7851 calculate D2E/DX2 analytically ! ! D16 D(16,2,9,11) -166.8812 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,12) 26.4063 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -152.5573 calculate D2E/DX2 analytically ! ! D19 D(8,2,16,12) -176.4849 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,17) 4.5515 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,12) -71.1248 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 109.9116 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -166.5152 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 5.2623 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -64.3767 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 107.4008 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 21.0908 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -167.1318 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,9) 53.0491 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) 175.2288 calculate D2E/DX2 analytically ! ! D31 D(12,3,10,9) -68.5131 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 160.429 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,16) -19.056 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -12.2977 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,16) 168.2173 calculate D2E/DX2 analytically ! ! D36 D(10,3,12,13) -110.0607 calculate D2E/DX2 analytically ! ! D37 D(10,3,12,16) 70.4543 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,3) 5.265 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,3) -111.7552 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,14) 1.1554 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) -179.1186 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) -179.399 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) 0.3271 calculate D2E/DX2 analytically ! ! D44 D(3,12,16,2) -4.3228 calculate D2E/DX2 analytically ! ! D45 D(3,12,16,17) 174.61 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,2) 176.2086 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) -4.8586 calculate D2E/DX2 analytically ! ! D48 D(2,16,17,18) 178.611 calculate D2E/DX2 analytically ! ! D49 D(2,16,17,19) -0.6283 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) -0.2651 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) -179.5044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600264 -0.530136 1.660843 2 6 0 -0.287338 0.703569 1.127758 3 6 0 0.867746 -1.587695 0.067602 4 6 0 -0.019653 -1.710630 1.100716 5 1 0 -1.382728 -0.635115 2.414585 6 1 0 -0.393107 -2.681861 1.417388 7 1 0 1.166029 -2.451303 -0.528762 8 1 0 -0.759354 1.607567 1.530945 9 16 0 -1.396750 0.388578 -0.745738 10 8 0 -0.670090 -0.754114 -1.266640 11 8 0 -2.771391 0.478057 -0.357890 12 6 0 1.590792 -0.321430 -0.188247 13 6 0 2.712734 -0.313690 -0.923861 14 1 0 3.133006 -1.201225 -1.375491 15 1 0 3.287317 0.578007 -1.130269 16 6 0 1.003709 0.900886 0.423387 17 6 0 1.587101 2.107233 0.377640 18 1 0 2.535666 2.294233 -0.103826 19 1 0 1.164055 2.992249 0.828452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379902 0.000000 3 C 2.410789 2.776336 0.000000 4 C 1.429831 2.429145 1.367448 0.000000 5 H 1.091512 2.155894 3.388270 2.177374 0.000000 6 H 2.175340 3.399442 2.146828 1.087676 2.482523 7 H 3.406618 3.848318 1.091074 2.147006 4.296277 8 H 2.147547 1.096618 3.872793 3.426760 2.489787 9 S 2.696304 2.200000 3.113699 3.116482 3.322015 10 O 2.936869 2.829219 2.200000 2.634837 3.751457 11 O 3.131378 2.903192 4.206149 3.806566 3.294564 12 C 2.874616 2.511944 1.480433 2.486933 3.964209 13 C 4.207553 3.774174 2.451544 3.676451 5.293519 14 H 4.858702 4.646854 2.713536 4.041083 5.922585 15 H 4.912390 4.229966 3.461139 4.599044 5.987234 16 C 2.480292 1.483872 2.517559 2.885491 3.466879 17 C 3.658810 2.458957 3.777048 4.204828 4.526533 18 H 4.574404 3.466463 4.228559 4.900970 5.502480 19 H 4.026524 2.726570 4.652159 4.857197 4.707408 6 7 8 9 10 6 H 0.000000 7 H 2.504309 0.000000 8 H 4.306533 4.942056 0.000000 9 S 3.887674 3.831428 2.659980 0.000000 10 O 3.316163 2.606961 3.662238 1.450903 0.000000 11 O 4.335081 4.910562 2.981909 1.431108 2.599911 12 C 3.476428 2.198348 3.492826 3.120948 2.541994 13 C 4.553672 2.667918 4.666122 4.172861 3.428552 14 H 4.735602 2.479646 5.611341 4.841772 3.830835 15 H 5.537402 3.746784 4.951525 4.703640 4.177824 16 C 3.971802 3.488568 2.198744 2.718734 2.897727 17 C 5.285615 4.666810 2.661885 3.622033 3.998234 18 H 5.971040 4.957478 3.741810 4.416726 4.573995 19 H 5.913301 5.610195 2.471911 3.976795 4.667840 11 12 13 14 15 11 O 0.000000 12 C 4.438085 0.000000 13 C 5.569813 1.341619 0.000000 14 H 6.222331 2.135887 1.080887 0.000000 15 H 6.108560 2.138829 1.080682 1.802668 0.000000 16 C 3.878216 1.487555 2.492196 3.491237 2.780821 17 C 4.710804 2.493721 2.970155 4.050825 2.739171 18 H 5.614971 2.782374 2.739539 3.767250 2.136351 19 H 4.818330 3.492313 4.049474 5.130239 3.764757 16 17 18 19 16 C 0.000000 17 C 1.340788 0.000000 18 H 2.136881 1.080071 0.000000 19 H 2.136256 1.079561 1.799357 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 -0.600264 -0.530136 1.660843 2 6 0 -0.287338 0.703569 1.127758 3 6 0 0.867746 -1.587695 0.067602 4 6 0 -0.019653 -1.710630 1.100716 5 1 0 -1.382728 -0.635115 2.414585 6 1 0 -0.393107 -2.681861 1.417388 7 1 0 1.166029 -2.451303 -0.528762 8 1 0 -0.759354 1.607567 1.530945 9 16 0 -1.396750 0.388578 -0.745738 10 8 0 -0.670090 -0.754114 -1.266640 11 8 0 -2.771391 0.478057 -0.357890 12 6 0 1.590792 -0.321430 -0.188247 13 6 0 2.712734 -0.313690 -0.923861 14 1 0 3.133006 -1.201225 -1.375491 15 1 0 3.287317 0.578007 -1.130269 16 6 0 1.003709 0.900886 0.423387 17 6 0 1.587101 2.107233 0.377640 18 1 0 2.535666 2.294233 -0.103826 19 1 0 1.164055 2.992249 0.828452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5466766 0.9403510 0.8554765 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134334608322 -1.001811457615 3.138538376772 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 -0.542989973355 1.329553071668 2.131153721223 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 1.639802084766 -3.000308569145 0.127749223087 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.037139015272 -3.232621910952 2.080051747137 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 H5 Shell 5 S 6 bf 17 - 17 -2.612977293766 -1.200192893575 4.562904331625 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 H6 Shell 6 S 6 bf 18 - 18 -0.742864952100 -5.067982453660 2.678475101090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.203475128285 -4.632291222487 -0.999215412425 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 20 - 20 -1.434970800731 3.037861790992 2.893066731562 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 S9 Shell 9 SPD 6 bf 21 - 29 -2.639474871707 0.734306522795 -1.409240629834 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 O10 Shell 10 SP 6 bf 30 - 33 -1.266286660698 -1.425068526364 -2.393602751907 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 O11 Shell 11 SP 6 bf 34 - 37 -5.237169878592 0.903397544834 -0.676314128647 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 C12 Shell 12 SP 6 bf 38 - 41 3.006161206501 -0.607414621834 -0.355735318286 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 C13 Shell 13 SP 6 bf 42 - 45 5.126324324707 -0.592788318997 -1.745844317802 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 H14 Shell 14 S 6 bf 46 - 46 5.920523165666 -2.269986468813 -2.599301331197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 47 - 47 6.212128976338 1.092274713650 -2.135898909439 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 C16 Shell 16 SP 6 bf 48 - 51 1.896735312533 1.702427958855 0.800085435276 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 C17 Shell 17 SP 6 bf 52 - 55 2.999186611430 3.982093317822 0.713636133875 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 H18 Shell 18 S 6 bf 56 - 56 4.791714710244 4.335471954659 -0.196202748421 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 2.199745669780 5.654531247947 1.565547351293 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 347.0958692440 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) = 0.694144392924E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -V/T= 1.0002 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 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= 57 RMS=1.42D-02 Max=1.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=8.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.94D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.41D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.64D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.17D-07 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.56D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=3.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17209 -1.10735 -1.07193 -1.02167 -0.99892 Alpha occ. eigenvalues -- -0.90816 -0.85182 -0.77690 -0.74082 -0.72131 Alpha occ. eigenvalues -- -0.63856 -0.61380 -0.60426 -0.57927 -0.54270 Alpha occ. eigenvalues -- -0.53983 -0.53198 -0.52155 -0.51673 -0.49608 Alpha occ. eigenvalues -- -0.47120 -0.45874 -0.44029 -0.43373 -0.42521 Alpha occ. eigenvalues -- -0.40727 -0.38728 -0.34599 -0.31663 Alpha virt. eigenvalues -- -0.04113 -0.00783 0.01949 0.02593 0.04623 Alpha virt. eigenvalues -- 0.08059 0.10172 0.12883 0.13151 0.14544 Alpha virt. eigenvalues -- 0.15730 0.16835 0.18339 0.19051 0.19942 Alpha virt. eigenvalues -- 0.20429 0.20822 0.20969 0.21281 0.21766 Alpha virt. eigenvalues -- 0.21882 0.22132 0.23091 0.28368 0.29255 Alpha virt. eigenvalues -- 0.29899 0.30283 0.33515 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17209 -1.10735 -1.07193 -1.02167 -0.99892 1 1 C 1S 0.14469 -0.28156 -0.14895 0.37714 -0.12994 2 1PX 0.01313 -0.07489 -0.02773 0.02905 0.00996 3 1PY 0.02497 -0.01331 -0.01733 -0.03646 -0.13983 4 1PZ -0.05926 0.08013 0.02757 -0.05193 0.00132 5 2 C 1S 0.16947 -0.28772 -0.15637 0.13795 -0.35053 6 1PX -0.01421 -0.07544 -0.01876 -0.09055 -0.04774 7 1PY -0.04971 0.08298 0.02723 -0.14381 -0.03824 8 1PZ -0.04176 0.01871 -0.00901 0.07650 0.00388 9 3 C 1S 0.08678 -0.30624 -0.11979 0.10619 0.38616 10 1PX -0.02571 0.02431 -0.00799 -0.12880 0.03830 11 1PY 0.03448 -0.08763 -0.02529 -0.05653 0.02065 12 1PZ 0.01935 -0.05091 -0.03423 0.11161 -0.00027 13 4 C 1S 0.10352 -0.28278 -0.12393 0.34767 0.18850 14 1PX -0.00315 -0.03579 -0.01525 -0.02845 0.08998 15 1PY 0.05020 -0.09759 -0.04054 0.07829 -0.03801 16 1PZ -0.01886 0.04787 0.00545 0.00813 -0.09625 17 5 H 1S 0.04351 -0.07879 -0.05009 0.14451 -0.05523 18 6 H 1S 0.02690 -0.07959 -0.03734 0.13008 0.07425 19 7 H 1S 0.02115 -0.09465 -0.03788 0.02066 0.17470 20 8 H 1S 0.05669 -0.08236 -0.06227 0.03469 -0.16480 21 9 S 1S 0.61385 0.13884 0.06674 -0.03995 -0.01230 22 1PX -0.09986 -0.24703 0.30707 0.01311 -0.05516 23 1PY -0.17824 0.03781 -0.23336 0.00520 -0.02693 24 1PZ 0.02676 0.00763 -0.18218 0.04405 -0.04144 25 1D 0 -0.04011 -0.01823 -0.00283 0.00785 -0.00902 26 1D+1 -0.04412 -0.02565 -0.00191 0.00814 -0.00886 27 1D-1 0.02999 0.00098 0.03235 -0.00651 -0.00189 28 1D+2 0.03509 0.03790 -0.06094 -0.00417 0.00597 29 1D-2 -0.05020 -0.00125 -0.04109 0.00524 -0.00493 30 10 O 1S 0.40352 -0.11090 0.61570 -0.05616 0.03923 31 1PX -0.13108 -0.04500 -0.09765 0.01504 0.01551 32 1PY 0.17053 -0.01167 0.16627 -0.02862 -0.01678 33 1PZ 0.10663 -0.03915 0.05729 0.01513 0.01069 34 11 O 1S 0.41895 0.38660 -0.45200 -0.04555 0.07750 35 1PX 0.23947 0.14147 -0.12788 -0.01424 0.01108 36 1PY -0.04371 -0.00909 -0.01886 0.00072 -0.00757 37 1PZ -0.06393 -0.05202 0.01966 0.01635 -0.01763 38 12 C 1S 0.08128 -0.33934 -0.15014 -0.32227 0.30375 39 1PX -0.03670 0.05519 -0.00095 -0.12387 0.07669 40 1PY 0.00417 -0.00537 -0.00674 -0.10621 -0.17621 41 1PZ 0.01655 -0.03800 -0.02027 0.06676 -0.07753 42 13 C 1S 0.02016 -0.15572 -0.08705 -0.34470 0.30473 43 1PX -0.01610 0.07671 0.03350 0.08769 -0.08485 44 1PY 0.00091 -0.00234 -0.00243 -0.03265 -0.05330 45 1PZ 0.00922 -0.05109 -0.02705 -0.06349 0.04729 46 14 H 1S 0.00570 -0.05120 -0.02929 -0.11787 0.13809 47 15 H 1S 0.00646 -0.05470 -0.03287 -0.15051 0.08958 48 16 C 1S 0.10834 -0.33768 -0.16072 -0.30460 -0.31097 49 1PX -0.03966 0.01899 -0.00324 -0.14116 0.07449 50 1PY -0.02860 0.06344 0.01143 -0.07772 -0.17208 51 1PZ 0.00231 -0.00050 -0.01283 0.07605 -0.08085 52 17 C 1S 0.03236 -0.15458 -0.09416 -0.32435 -0.31983 53 1PX -0.01574 0.03710 0.01810 0.01839 0.08248 54 1PY -0.02178 0.08457 0.04289 0.10640 0.07221 55 1PZ 0.00121 -0.00150 -0.00409 0.01840 -0.02899 56 18 H 1S 0.00848 -0.05441 -0.03437 -0.14401 -0.09703 57 19 H 1S 0.01182 -0.05014 -0.03322 -0.10870 -0.14253 6 7 8 9 10 O O O O O Eigenvalues -- -0.90816 -0.85182 -0.77690 -0.74082 -0.72131 1 1 C 1S 0.26507 0.30644 0.09578 -0.16867 -0.17095 2 1PX -0.05469 -0.05109 0.03862 0.04421 0.11448 3 1PY 0.19359 -0.21242 -0.20639 -0.11207 -0.04596 4 1PZ 0.01975 0.06410 0.00719 -0.09395 -0.05719 5 2 C 1S 0.28113 -0.22251 -0.26175 -0.00323 0.15077 6 1PX -0.11220 -0.09171 0.13318 0.03768 0.18342 7 1PY -0.10409 -0.08602 -0.14870 0.08411 0.15345 8 1PZ 0.08947 0.09742 -0.07739 -0.17873 -0.06243 9 3 C 1S -0.30645 -0.21466 -0.26389 -0.09395 -0.10730 10 1PX 0.11176 -0.08957 -0.02884 -0.10070 -0.16092 11 1PY 0.09161 -0.08711 0.19150 -0.07562 -0.12367 12 1PZ -0.10525 0.07693 0.07115 0.12961 0.11305 13 4 C 1S -0.28946 0.28437 0.06890 0.18701 0.19339 14 1PX -0.11331 -0.16118 -0.12152 -0.00879 0.00945 15 1PY 0.10428 0.01448 0.10953 -0.10022 -0.13245 16 1PZ 0.12926 0.16242 0.15384 -0.00234 -0.01596 17 5 H 1S 0.13567 0.19521 0.04178 -0.12906 -0.14862 18 6 H 1S -0.13879 0.17825 0.02471 0.13872 0.15515 19 7 H 1S -0.12795 -0.09193 -0.23887 -0.06852 -0.05126 20 8 H 1S 0.12063 -0.09450 -0.24151 -0.00843 0.08246 21 9 S 1S 0.02508 -0.04585 -0.05476 0.43301 -0.27299 22 1PX 0.03785 -0.04265 -0.02248 0.06919 -0.01211 23 1PY 0.01151 -0.04630 -0.02537 0.05970 -0.01002 24 1PZ 0.04653 -0.05090 -0.05049 0.02528 -0.00468 25 1D 0 0.01047 -0.00238 -0.00744 0.00746 -0.00453 26 1D+1 0.00615 -0.00790 -0.00493 0.00966 -0.00006 27 1D-1 0.00043 0.00359 -0.00077 -0.00116 0.00547 28 1D+2 -0.00500 -0.00667 0.00552 -0.00710 0.00301 29 1D-2 0.00272 -0.00407 -0.00342 0.00550 -0.00036 30 10 O 1S -0.04056 0.06173 0.00741 -0.43076 0.27268 31 1PX -0.00914 -0.05243 -0.01108 -0.12126 0.05899 32 1PY 0.02214 -0.00359 0.01655 0.20202 -0.12931 33 1PZ -0.00757 -0.02988 -0.01800 0.08833 -0.06561 34 11 O 1S -0.07196 0.02003 0.07226 -0.41305 0.28496 35 1PX 0.00230 -0.01338 -0.02865 0.20797 -0.15729 36 1PY 0.00303 -0.01240 -0.00871 0.00155 0.01401 37 1PZ 0.01904 -0.01143 -0.01744 -0.04571 0.03740 38 12 C 1S 0.13177 -0.14698 0.23697 -0.09511 -0.17777 39 1PX 0.16517 0.21191 -0.10029 0.04970 0.05977 40 1PY 0.02190 0.07891 0.26528 0.11697 0.14445 41 1PZ -0.11433 -0.10994 0.12484 -0.01207 -0.01013 42 13 C 1S 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0.78982 23 1PY 0.87443 24 1PZ 0.78809 25 1D 0 0.05612 26 1D+1 0.10512 27 1D-1 0.04504 28 1D+2 0.11227 29 1D-2 0.15392 30 10 O 1S 1.88608 31 1PX 1.57525 32 1PY 1.58673 33 1PZ 1.59557 34 11 O 1S 1.87644 35 1PX 1.44882 36 1PY 1.67789 37 1PZ 1.64583 38 12 C 1S 1.09483 39 1PX 0.96096 40 1PY 0.95894 41 1PZ 0.96984 42 13 C 1S 1.12420 43 1PX 1.03311 44 1PY 1.15129 45 1PZ 1.02171 46 14 H 1S 0.84076 47 15 H 1S 0.84112 48 16 C 1S 1.08778 49 1PX 0.93060 50 1PY 0.95013 51 1PZ 0.94464 52 17 C 1S 1.12168 53 1PX 1.11914 54 1PY 1.05686 55 1PZ 1.09178 56 18 H 1S 0.83652 57 19 H 1S 0.83892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.032102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282531 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848152 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831922 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826178 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.790072 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.643634 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.648982 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.984565 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330303 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840755 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841120 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.913150 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389468 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836523 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838923 Mulliken charges: 1 1 C -0.032102 2 C -0.310126 3 C 0.039615 4 C -0.282531 5 H 0.151848 6 H 0.168078 7 H 0.148893 8 H 0.173822 9 S 1.209928 10 O -0.643634 11 O -0.648982 12 C 0.015435 13 C -0.330303 14 H 0.159245 15 H 0.158880 16 C 0.086850 17 C -0.389468 18 H 0.163477 19 H 0.161077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119746 2 C -0.136304 3 C 0.188508 4 C -0.114453 9 S 1.209928 10 O -0.643634 11 O -0.648982 12 C 0.015435 13 C -0.012179 16 C 0.086850 17 C -0.064915 APT charges: 1 1 C -0.032102 2 C -0.310126 3 C 0.039615 4 C -0.282531 5 H 0.151848 6 H 0.168078 7 H 0.148893 8 H 0.173822 9 S 1.209928 10 O -0.643634 11 O -0.648982 12 C 0.015435 13 C -0.330303 14 H 0.159245 15 H 0.158880 16 C 0.086850 17 C -0.389468 18 H 0.163477 19 H 0.161077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.119746 2 C -0.136304 3 C 0.188508 4 C -0.114453 9 S 1.209928 10 O -0.643634 11 O -0.648982 12 C 0.015435 13 C -0.012179 16 C 0.086850 17 C -0.064915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6938 Y= 0.6767 Z= 0.8460 Tot= 2.9035 N-N= 3.470958692440D+02 E-N=-6.224097639553D+02 KE=-3.448393391771D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172090 -0.938073 2 O -1.107355 -1.049962 3 O -1.071928 -0.896831 4 O -1.021665 -1.023333 5 O -0.998917 -1.005121 6 O -0.908164 -0.911572 7 O -0.851815 -0.860261 8 O -0.776901 -0.777438 9 O -0.740822 -0.659280 10 O -0.721310 -0.691602 11 O -0.638557 -0.629616 12 O -0.613799 -0.580053 13 O -0.604260 -0.611531 14 O -0.579274 -0.488739 15 O -0.542702 -0.477301 16 O -0.539832 -0.412106 17 O -0.531978 -0.500824 18 O -0.521554 -0.418060 19 O -0.516733 -0.529208 20 O -0.496082 -0.483346 21 O -0.471205 -0.398912 22 O -0.458736 -0.448516 23 O -0.440290 -0.422197 24 O -0.433729 -0.343495 25 O -0.425210 -0.325513 26 O -0.407268 -0.375231 27 O -0.387279 -0.358023 28 O -0.345989 -0.302452 29 O -0.316634 -0.323370 30 V -0.041128 -0.291460 31 V -0.007827 -0.188844 32 V 0.019490 -0.174383 33 V 0.025931 -0.262604 34 V 0.046225 -0.173112 35 V 0.080591 -0.232003 36 V 0.101717 -0.050240 37 V 0.128831 -0.219054 38 V 0.131512 -0.222773 39 V 0.145439 -0.240256 40 V 0.157297 -0.189895 41 V 0.168349 -0.212559 42 V 0.183389 -0.235386 43 V 0.190506 -0.224941 44 V 0.199415 -0.188971 45 V 0.204292 -0.237186 46 V 0.208219 -0.238427 47 V 0.209690 -0.231084 48 V 0.212807 -0.224448 49 V 0.217662 -0.233238 50 V 0.218819 -0.246759 51 V 0.221319 -0.243787 52 V 0.230909 -0.247820 53 V 0.283677 -0.073021 54 V 0.292547 -0.126461 55 V 0.298989 -0.100299 56 V 0.302827 -0.109804 57 V 0.335154 -0.043258 Total kinetic energy from orbitals=-3.448393391771D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.117 -13.575 93.692 -28.707 3.163 65.274 Calling FoFJK, ICntrl= 100147 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 0.000020473 -0.000037949 -0.000011055 2 6 0.008701805 0.002508509 0.014734803 3 6 0.002499866 -0.001390659 0.002178589 4 6 -0.000002288 0.000019598 0.000031106 5 1 -0.000009091 0.000008578 0.000003535 6 1 0.000008034 -0.000014112 0.000003194 7 1 -0.000012757 0.000017471 0.000007989 8 1 0.000005892 -0.000010186 -0.000000709 9 16 -0.008779632 -0.002506959 -0.014727865 10 8 -0.002485589 0.001382872 -0.002211383 11 8 0.000051610 0.000012800 0.000002405 12 6 -0.000004971 0.000016172 -0.000012050 13 6 -0.000002699 -0.000001572 0.000004982 14 1 -0.000000912 0.000003538 -0.000001507 15 1 0.000000847 -0.000002225 0.000001923 16 6 0.000004837 -0.000009232 -0.000004367 17 6 0.000002126 0.000006602 0.000004203 18 1 0.000000502 -0.000000079 -0.000001402 19 1 0.000001948 -0.000003167 -0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.014734803 RMS 0.003312188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015706952 RMS 0.001659187 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00905 0.00174 0.00459 0.00972 0.01110 Eigenvalues --- 0.01590 0.01635 0.01765 0.01817 0.01933 Eigenvalues --- 0.02056 0.02395 0.02480 0.02928 0.04285 Eigenvalues --- 0.04391 0.04446 0.04790 0.05706 0.06106 Eigenvalues --- 0.06915 0.07597 0.08524 0.08587 0.09841 Eigenvalues --- 0.10389 0.10671 0.10701 0.10815 0.12887 Eigenvalues --- 0.14761 0.15131 0.17152 0.25862 0.26047 Eigenvalues --- 0.26732 0.26842 0.26936 0.27594 0.27933 Eigenvalues --- 0.28047 0.33455 0.35153 0.36747 0.39131 Eigenvalues --- 0.44755 0.50473 0.54580 0.61348 0.75549 Eigenvalues --- 0.76441 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D3 1 -0.74493 -0.32186 0.18980 -0.18619 -0.17433 D17 D32 D28 D18 D6 1 0.16419 -0.16259 0.14879 0.13802 -0.13786 RFO step: Lambda0=4.878130206D-03 Lambda=-4.96207183D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03667139 RMS(Int)= 0.00673978 Iteration 2 RMS(Cart)= 0.00688549 RMS(Int)= 0.00034082 Iteration 3 RMS(Cart)= 0.00002113 RMS(Int)= 0.00034018 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60764 0.00000 0.00000 0.00924 0.00939 2.61703 R2 2.70199 0.00026 0.00000 -0.01635 -0.01597 2.68602 R3 2.06266 0.00001 0.00000 0.00035 0.00035 2.06301 R4 2.07231 -0.00001 0.00000 -0.00378 -0.00378 2.06852 R5 4.15740 0.01571 0.00000 0.05897 0.05901 4.21641 R6 2.80411 0.00005 0.00000 -0.00348 -0.00342 2.80069 R7 2.58410 0.00027 0.00000 0.01659 0.01680 2.60091 R8 2.06183 -0.00002 0.00000 -0.00076 -0.00076 2.06107 R9 4.15740 0.00482 0.00000 -0.27234 -0.27263 3.88477 R10 2.79761 0.00016 0.00000 0.00628 0.00624 2.80386 R11 2.05541 0.00001 0.00000 -0.00151 -0.00151 2.05390 R12 2.74181 -0.00041 0.00000 0.01693 0.01650 2.75831 R13 2.70440 -0.00005 0.00000 0.00074 0.00074 2.70514 R14 2.53529 -0.00001 0.00000 -0.00130 -0.00130 2.53399 R15 2.81107 0.00027 0.00000 0.00039 0.00041 2.81149 R16 2.04258 0.00000 0.00000 0.00000 0.00000 2.04258 R17 2.04219 0.00000 0.00000 0.00039 0.00039 2.04259 R18 2.53372 0.00000 0.00000 -0.00012 -0.00012 2.53360 R19 2.04104 0.00000 0.00000 -0.00056 -0.00056 2.04047 R20 2.04008 0.00000 0.00000 -0.00016 -0.00016 2.03992 A1 2.08831 -0.00001 0.00000 -0.00140 -0.00182 2.08649 A2 2.11219 0.00004 0.00000 -0.00492 -0.00473 2.10745 A3 2.07397 -0.00002 0.00000 0.00530 0.00552 2.07949 A4 2.09136 0.00009 0.00000 -0.00141 -0.00108 2.09027 A5 1.65753 -0.00030 0.00000 -0.00496 -0.00485 1.65267 A6 2.09390 -0.00004 0.00000 -0.00600 -0.00656 2.08734 A7 1.78654 0.00044 0.00000 0.01992 0.01954 1.80607 A8 2.02573 0.00006 0.00000 0.00200 0.00205 2.02778 A9 1.62437 -0.00042 0.00000 -0.00165 -0.00131 1.62306 A10 2.11671 0.00016 0.00000 0.00156 0.00191 2.11862 A11 1.60944 0.00071 0.00000 0.05142 0.05209 1.66153 A12 2.12282 -0.00041 0.00000 -0.01312 -0.01500 2.10782 A13 1.73100 -0.00111 0.00000 -0.05257 -0.05296 1.67804 A14 2.03648 0.00019 0.00000 0.00546 0.00567 2.04215 A15 1.48319 0.00075 0.00000 0.04558 0.04622 1.52941 A16 2.07745 0.00026 0.00000 -0.00883 -0.00923 2.06822 A17 2.07573 -0.00005 0.00000 0.01013 0.01027 2.08600 A18 2.12123 -0.00019 0.00000 -0.00362 -0.00350 2.11773 A19 1.73751 -0.00226 0.00000 -0.02726 -0.02757 1.70994 A20 1.81794 0.00081 0.00000 -0.00504 -0.00526 1.81268 A21 2.24928 0.00054 0.00000 -0.00707 -0.00767 2.24160 A22 2.01614 0.00133 0.00000 0.03909 0.03868 2.05481 A23 2.10380 -0.00007 0.00000 0.00111 0.00133 2.10513 A24 2.02529 0.00015 0.00000 -0.00631 -0.00676 2.01854 A25 2.15405 -0.00008 0.00000 0.00523 0.00545 2.15950 A26 2.15258 0.00000 0.00000 0.00076 0.00076 2.15334 A27 2.15809 0.00000 0.00000 -0.00107 -0.00107 2.15702 A28 1.97250 0.00000 0.00000 0.00032 0.00032 1.97282 A29 2.01450 0.00010 0.00000 -0.00404 -0.00435 2.01015 A30 2.11111 -0.00005 0.00000 0.00437 0.00453 2.11564 A31 2.15742 -0.00005 0.00000 -0.00030 -0.00015 2.15727 A32 2.15690 0.00000 0.00000 0.00069 0.00069 2.15759 A33 2.15656 0.00000 0.00000 -0.00118 -0.00118 2.15539 A34 1.96966 0.00000 0.00000 0.00048 0.00048 1.97014 D1 3.10227 -0.00005 0.00000 -0.02484 -0.02463 3.07764 D2 1.22937 -0.00041 0.00000 -0.04492 -0.04442 1.18494 D3 -0.45386 0.00027 0.00000 -0.03916 -0.03909 -0.49295 D4 0.10386 -0.00014 0.00000 -0.01694 -0.01694 0.08692 D5 -1.76905 -0.00050 0.00000 -0.03702 -0.03673 -1.80578 D6 2.83091 0.00018 0.00000 -0.03126 -0.03139 2.79952 D7 0.03244 -0.00022 0.00000 -0.01718 -0.01723 0.01521 D8 -2.96942 -0.00044 0.00000 0.00145 0.00135 -2.96807 D9 3.03400 -0.00013 0.00000 -0.02573 -0.02563 3.00836 D10 0.03213 -0.00035 0.00000 -0.00710 -0.00705 0.02508 D11 -1.07632 0.00020 0.00000 0.00272 0.00315 -1.07317 D12 1.26825 0.00003 0.00000 -0.02186 -0.02142 1.24683 D13 3.07730 0.00009 0.00000 0.00098 0.00110 3.07840 D14 -0.86132 -0.00008 0.00000 -0.02360 -0.02346 -0.88478 D15 1.02599 0.00006 0.00000 -0.00412 -0.00418 1.02181 D16 -2.91263 -0.00010 0.00000 -0.02870 -0.02874 -2.94137 D17 0.46088 -0.00026 0.00000 0.02814 0.02805 0.48892 D18 -2.66263 -0.00018 0.00000 0.02634 0.02638 -2.63625 D19 -3.08024 0.00005 0.00000 0.01364 0.01347 -3.06678 D20 0.07944 0.00013 0.00000 0.01184 0.01180 0.09123 D21 -1.24136 0.00034 0.00000 0.03565 0.03527 -1.20609 D22 1.91832 0.00043 0.00000 0.03385 0.03360 1.95192 D23 -2.90624 -0.00036 0.00000 0.02623 0.02606 -2.88018 D24 0.09184 -0.00012 0.00000 0.00822 0.00825 0.10010 D25 -1.12359 -0.00120 0.00000 -0.00329 -0.00337 -1.12696 D26 1.87450 -0.00097 0.00000 -0.02130 -0.02118 1.85332 D27 0.36810 0.00012 0.00000 0.08199 0.08156 0.44966 D28 -2.91700 0.00035 0.00000 0.06398 0.06375 -2.85325 D29 0.92588 -0.00022 0.00000 -0.01768 -0.01672 0.90916 D30 3.05832 -0.00007 0.00000 -0.01276 -0.01291 3.04541 D31 -1.19578 0.00025 0.00000 -0.00003 -0.00146 -1.19724 D32 2.80001 -0.00028 0.00000 -0.08584 -0.08557 2.71444 D33 -0.33259 -0.00011 0.00000 -0.08880 -0.08843 -0.42102 D34 -0.21463 0.00017 0.00000 -0.03232 -0.03224 -0.24687 D35 2.93595 0.00034 0.00000 -0.03527 -0.03510 2.90085 D36 -1.92092 0.00105 0.00000 0.00406 0.00395 -1.91697 D37 1.22966 0.00122 0.00000 0.00111 0.00109 1.23075 D38 0.09189 -0.00023 0.00000 0.01042 0.01059 0.10248 D39 -1.95050 0.00054 0.00000 0.04882 0.04883 -1.90167 D40 0.02016 0.00009 0.00000 -0.00161 -0.00157 0.01859 D41 -3.12621 0.00009 0.00000 0.00217 0.00221 -3.12400 D42 -3.13110 -0.00009 0.00000 0.00150 0.00146 -3.12964 D43 0.00571 -0.00009 0.00000 0.00528 0.00524 0.01095 D44 -0.07545 0.00023 0.00000 0.03232 0.03237 -0.04308 D45 3.04752 0.00015 0.00000 0.03423 0.03414 3.08166 D46 3.07542 0.00041 0.00000 0.02930 0.02944 3.10486 D47 -0.08480 0.00032 0.00000 0.03121 0.03121 -0.05359 D48 3.11735 -0.00004 0.00000 0.00364 0.00356 3.12091 D49 -0.01097 -0.00005 0.00000 0.00391 0.00383 -0.00713 D50 -0.00463 0.00005 0.00000 0.00171 0.00179 -0.00284 D51 -3.13294 0.00005 0.00000 0.00198 0.00206 -3.13089 Item Value Threshold Converged? Maximum Force 0.015707 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.173325 0.001800 NO RMS Displacement 0.040160 0.001200 NO Predicted change in Energy= 8.611052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583476 -0.519127 1.676125 2 6 0 -0.286118 0.717135 1.127395 3 6 0 0.813135 -1.560166 0.018620 4 6 0 -0.026201 -1.693547 1.101227 5 1 0 -1.345852 -0.616886 2.451388 6 1 0 -0.382447 -2.668487 1.423533 7 1 0 1.074309 -2.414984 -0.606390 8 1 0 -0.760281 1.618221 1.529137 9 16 0 -1.398318 0.346436 -0.771019 10 8 0 -0.624197 -0.799198 -1.238774 11 8 0 -2.773747 0.389774 -0.376677 12 6 0 1.578498 -0.307780 -0.198693 13 6 0 2.715157 -0.316804 -0.910043 14 1 0 3.122234 -1.206604 -1.369234 15 1 0 3.318316 0.562993 -1.084624 16 6 0 1.003474 0.914812 0.424276 17 6 0 1.596624 2.116559 0.385355 18 1 0 2.543909 2.300318 -0.099199 19 1 0 1.182460 3.000514 0.846187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384872 0.000000 3 C 2.404497 2.761130 0.000000 4 C 1.421382 2.424795 1.376340 0.000000 5 H 1.091699 2.157685 3.386645 2.173388 0.000000 6 H 2.173468 3.399913 2.152109 1.086876 2.488715 7 H 3.398882 3.829745 1.090671 2.155817 4.294222 8 H 2.149679 1.094615 3.854795 3.419033 2.487799 9 S 2.720604 2.231229 3.024762 3.090233 3.363726 10 O 2.928607 2.830604 2.055732 2.575473 3.764482 11 O 3.136461 2.925354 4.101737 3.751457 3.324184 12 C 2.869449 2.507140 1.483737 2.487006 3.958572 13 C 4.196448 3.771980 2.454801 3.668197 5.280252 14 H 4.845526 4.642283 2.717182 4.031492 5.908360 15 H 4.900684 4.231872 3.464229 4.588651 5.970759 16 C 2.478249 1.482060 2.515214 2.884793 3.460436 17 C 3.655922 2.460433 3.777123 4.202730 4.516457 18 H 4.569637 3.466995 4.232351 4.898719 5.490521 19 H 4.024326 2.729400 4.649847 4.853877 4.696234 6 7 8 9 10 6 H 0.000000 7 H 2.511372 0.000000 8 H 4.304622 4.918632 0.000000 9 S 3.864946 3.710314 2.704671 0.000000 10 O 3.261987 2.428085 3.677467 1.459636 0.000000 11 O 4.279255 4.767282 3.032368 1.431499 2.603350 12 C 3.471290 2.204707 3.487801 3.101127 2.484980 13 C 4.535542 2.680848 4.666110 4.168919 3.389992 14 H 4.713749 2.497220 5.608396 4.817176 3.770775 15 H 5.516246 3.759339 4.957843 4.732007 4.174055 16 C 3.969801 3.486378 2.196892 2.742333 2.890135 17 C 5.281212 4.668111 2.666754 3.666090 4.008925 18 H 5.964168 4.964982 3.746252 4.450860 4.576301 19 H 5.909301 5.607968 2.480201 4.039790 4.695624 11 12 13 14 15 11 O 0.000000 12 C 4.411382 0.000000 13 C 5.559838 1.340930 0.000000 14 H 6.188391 2.135690 1.080885 0.000000 15 H 6.135506 2.137777 1.080890 1.803032 0.000000 16 C 3.896741 1.487774 2.495424 3.493741 2.785507 17 C 4.760528 2.493764 2.974967 4.055796 2.745657 18 H 5.657265 2.782821 2.745200 3.774381 2.142211 19 H 4.895196 3.491909 4.054393 5.135237 3.772456 16 17 18 19 16 C 0.000000 17 C 1.340723 0.000000 18 H 2.136959 1.079773 0.000000 19 H 2.135463 1.079479 1.799325 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 -0.594340 -0.382549 1.710111 2 6 0 -0.252439 0.806154 1.087249 3 6 0 0.752198 -1.574422 0.113902 4 6 0 -0.085869 -1.610041 1.205089 5 1 0 -1.355772 -0.404029 2.492139 6 1 0 -0.477741 -2.549360 1.586424 7 1 0 0.976857 -2.474630 -0.459438 8 1 0 -0.689331 1.747412 1.435588 9 16 0 -1.388230 0.365911 -0.782122 10 8 0 -0.661394 -0.834873 -1.182577 11 8 0 -2.758838 0.486165 -0.386951 12 6 0 1.564140 -0.367965 -0.180521 13 6 0 2.695792 -0.463703 -0.893468 14 1 0 3.065778 -1.394540 -1.299628 15 1 0 3.331507 0.379973 -1.122377 16 6 0 1.040050 0.911143 0.369646 17 6 0 1.678908 2.084461 0.256852 18 1 0 2.629978 2.201950 -0.240714 19 1 0 1.301624 3.009841 0.665023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5532817 0.9425258 0.8614181 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 347.6864657678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999320 0.033641 -0.000652 0.015066 Ang= 4.23 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) = 0.694669225555E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0002 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 -0.000160364 -0.001804433 -0.000596336 2 6 0.005400527 0.002449327 0.008393493 3 6 0.001559360 -0.000406893 -0.000564768 4 6 -0.001716178 0.000503288 0.001926371 5 1 0.000088434 -0.000042749 0.000025929 6 1 0.000082195 0.000061962 0.000129556 7 1 0.000434312 -0.000352248 0.000203177 8 1 -0.000162303 -0.000018086 -0.000235015 9 16 -0.005637732 -0.000111141 -0.006906308 10 8 -0.000349157 -0.000823967 -0.002075410 11 8 0.000033523 0.000141888 0.000074456 12 6 0.000735264 0.000439260 -0.000124179 13 6 -0.000001859 -0.000000670 0.000192214 14 1 0.000006899 0.000003543 0.000014785 15 1 -0.000011946 0.000006254 -0.000014979 16 6 -0.000277637 -0.000039856 -0.000298619 17 6 -0.000007571 0.000009574 -0.000141377 18 1 -0.000016282 0.000001803 -0.000000385 19 1 0.000000515 -0.000016857 -0.000002607 ------------------------------------------------------------------- Cartesian Forces: Max 0.008393493 RMS 0.001897162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008156586 RMS 0.000924687 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01351 0.00185 0.00459 0.00976 0.01144 Eigenvalues --- 0.01616 0.01629 0.01773 0.01843 0.01933 Eigenvalues --- 0.02076 0.02396 0.02477 0.02954 0.04293 Eigenvalues --- 0.04392 0.04447 0.04798 0.05702 0.06107 Eigenvalues --- 0.06969 0.07586 0.08524 0.08587 0.09833 Eigenvalues --- 0.10384 0.10669 0.10701 0.10814 0.12862 Eigenvalues --- 0.14755 0.15122 0.17151 0.25861 0.26046 Eigenvalues --- 0.26731 0.26842 0.26936 0.27592 0.27933 Eigenvalues --- 0.28047 0.33444 0.35130 0.36690 0.39118 Eigenvalues --- 0.44749 0.50472 0.54561 0.61284 0.75548 Eigenvalues --- 0.76440 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D3 1 0.75017 0.32486 -0.18861 0.18825 0.16525 D32 D28 D17 D6 D18 1 0.16470 -0.15570 -0.15198 0.13692 -0.12625 RFO step: Lambda0=1.186814488D-03 Lambda=-1.55707676D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04674241 RMS(Int)= 0.00617053 Iteration 2 RMS(Cart)= 0.00648710 RMS(Int)= 0.00041579 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00041539 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61703 0.00102 0.00000 0.01162 0.01195 2.62898 R2 2.68602 -0.00092 0.00000 -0.02166 -0.02109 2.66493 R3 2.06301 -0.00004 0.00000 0.00054 0.00054 2.06355 R4 2.06852 -0.00003 0.00000 -0.00482 -0.00482 2.06370 R5 4.21641 0.00816 0.00000 0.07928 0.07929 4.29570 R6 2.80069 0.00018 0.00000 -0.00525 -0.00516 2.79553 R7 2.60091 0.00208 0.00000 0.02344 0.02365 2.62456 R8 2.06107 0.00026 0.00000 0.00044 0.00044 2.06151 R9 3.88477 0.00259 0.00000 -0.26568 -0.26598 3.61879 R10 2.80386 0.00070 0.00000 0.00833 0.00815 2.81201 R11 2.05390 -0.00004 0.00000 -0.00221 -0.00221 2.05169 R12 2.75831 0.00170 0.00000 0.02416 0.02366 2.78197 R13 2.70514 -0.00001 0.00000 -0.00006 -0.00006 2.70509 R14 2.53399 -0.00011 0.00000 -0.00170 -0.00170 2.53229 R15 2.81149 0.00024 0.00000 0.00008 -0.00001 2.81147 R16 2.04258 -0.00001 0.00000 -0.00003 -0.00003 2.04255 R17 2.04259 0.00000 0.00000 0.00062 0.00062 2.04320 R18 2.53360 -0.00001 0.00000 0.00060 0.00060 2.53420 R19 2.04047 -0.00001 0.00000 -0.00072 -0.00072 2.03975 R20 2.03992 -0.00002 0.00000 -0.00023 -0.00023 2.03969 A1 2.08649 0.00019 0.00000 0.00101 0.00084 2.08733 A2 2.10745 0.00000 0.00000 -0.00655 -0.00646 2.10100 A3 2.07949 -0.00015 0.00000 0.00611 0.00621 2.08570 A4 2.09027 0.00009 0.00000 0.00051 0.00088 2.09116 A5 1.65267 -0.00021 0.00000 -0.01612 -0.01590 1.63678 A6 2.08734 0.00002 0.00000 0.00136 0.00062 2.08797 A7 1.80607 0.00001 0.00000 0.01551 0.01510 1.82118 A8 2.02778 0.00004 0.00000 0.00415 0.00432 2.03210 A9 1.62306 -0.00016 0.00000 -0.01378 -0.01347 1.60959 A10 2.11862 0.00012 0.00000 -0.00044 -0.00063 2.11799 A11 1.66153 0.00033 0.00000 0.04767 0.04842 1.70994 A12 2.10782 -0.00039 0.00000 -0.01888 -0.02151 2.08631 A13 1.67804 -0.00048 0.00000 -0.03272 -0.03314 1.64490 A14 2.04215 0.00018 0.00000 0.00598 0.00567 2.04783 A15 1.52941 0.00057 0.00000 0.05701 0.05778 1.58719 A16 2.06822 0.00008 0.00000 -0.00997 -0.01026 2.05796 A17 2.08600 -0.00004 0.00000 0.01278 0.01294 2.09894 A18 2.11773 -0.00001 0.00000 -0.00407 -0.00396 2.11377 A19 1.70994 -0.00116 0.00000 -0.02740 -0.02778 1.68216 A20 1.81268 0.00028 0.00000 -0.00856 -0.00869 1.80399 A21 2.24160 0.00042 0.00000 -0.00492 -0.00556 2.23604 A22 2.05481 0.00030 0.00000 0.03432 0.03385 2.08867 A23 2.10513 0.00007 0.00000 0.00043 0.00087 2.10601 A24 2.01854 -0.00004 0.00000 -0.00707 -0.00796 2.01058 A25 2.15950 -0.00003 0.00000 0.00662 0.00706 2.16656 A26 2.15334 0.00000 0.00000 0.00114 0.00114 2.15448 A27 2.15702 -0.00001 0.00000 -0.00127 -0.00127 2.15575 A28 1.97282 0.00000 0.00000 0.00013 0.00013 1.97295 A29 2.01015 0.00027 0.00000 -0.00193 -0.00258 2.00757 A30 2.11564 -0.00007 0.00000 0.00426 0.00457 2.12021 A31 2.15727 -0.00020 0.00000 -0.00224 -0.00192 2.15535 A32 2.15759 0.00001 0.00000 0.00103 0.00103 2.15862 A33 2.15539 -0.00001 0.00000 -0.00149 -0.00149 2.15389 A34 1.97014 0.00000 0.00000 0.00047 0.00047 1.97061 D1 3.07764 -0.00004 0.00000 -0.02962 -0.02937 3.04827 D2 1.18494 0.00006 0.00000 -0.03798 -0.03748 1.14746 D3 -0.49295 0.00037 0.00000 -0.01285 -0.01278 -0.50573 D4 0.08692 -0.00028 0.00000 -0.03452 -0.03450 0.05242 D5 -1.80578 -0.00018 0.00000 -0.04288 -0.04262 -1.84839 D6 2.79952 0.00013 0.00000 -0.01775 -0.01792 2.78160 D7 0.01521 -0.00021 0.00000 -0.01987 -0.02004 -0.00483 D8 -2.96807 -0.00048 0.00000 -0.01065 -0.01091 -2.97898 D9 3.00836 0.00004 0.00000 -0.01614 -0.01605 2.99232 D10 0.02508 -0.00023 0.00000 -0.00692 -0.00692 0.01816 D11 -1.07317 0.00001 0.00000 -0.00103 -0.00072 -1.07389 D12 1.24683 0.00005 0.00000 -0.02291 -0.02252 1.22431 D13 3.07840 -0.00002 0.00000 -0.00001 0.00006 3.07846 D14 -0.88478 0.00002 0.00000 -0.02189 -0.02174 -0.90652 D15 1.02181 -0.00001 0.00000 -0.00312 -0.00311 1.01870 D16 -2.94137 0.00003 0.00000 -0.02499 -0.02491 -2.96628 D17 0.48892 -0.00040 0.00000 -0.02108 -0.02117 0.46776 D18 -2.63625 -0.00024 0.00000 -0.02680 -0.02674 -2.66299 D19 -3.06678 0.00001 0.00000 -0.00574 -0.00591 -3.07269 D20 0.09123 0.00017 0.00000 -0.01145 -0.01149 0.07975 D21 -1.20609 -0.00006 0.00000 0.00537 0.00491 -1.20119 D22 1.95192 0.00010 0.00000 -0.00034 -0.00067 1.95125 D23 -2.88018 -0.00048 0.00000 -0.00226 -0.00235 -2.88253 D24 0.10010 -0.00020 0.00000 -0.01008 -0.00997 0.09013 D25 -1.12696 -0.00081 0.00000 -0.01088 -0.01104 -1.13799 D26 1.85332 -0.00053 0.00000 -0.01870 -0.01866 1.83467 D27 0.44966 0.00001 0.00000 0.08231 0.08168 0.53134 D28 -2.85325 0.00029 0.00000 0.07449 0.07406 -2.77919 D29 0.90916 -0.00015 0.00000 -0.01576 -0.01491 0.89426 D30 3.04541 -0.00004 0.00000 -0.01314 -0.01323 3.03218 D31 -1.19724 0.00019 0.00000 -0.00171 -0.00308 -1.20032 D32 2.71444 -0.00019 0.00000 -0.11593 -0.11551 2.59893 D33 -0.42102 -0.00005 0.00000 -0.11301 -0.11249 -0.53351 D34 -0.24687 0.00029 0.00000 -0.03441 -0.03430 -0.28117 D35 2.90085 0.00043 0.00000 -0.03150 -0.03128 2.86957 D36 -1.91697 0.00053 0.00000 -0.02671 -0.02695 -1.94392 D37 1.23075 0.00067 0.00000 -0.02380 -0.02393 1.20682 D38 0.10248 -0.00014 0.00000 0.01376 0.01393 0.11641 D39 -1.90167 0.00034 0.00000 0.05387 0.05394 -1.84772 D40 0.01859 0.00006 0.00000 0.00241 0.00248 0.02107 D41 -3.12400 0.00006 0.00000 0.00687 0.00694 -3.11706 D42 -3.12964 -0.00009 0.00000 -0.00080 -0.00088 -3.13052 D43 0.01095 -0.00009 0.00000 0.00366 0.00359 0.01453 D44 -0.04308 0.00032 0.00000 0.07917 0.07921 0.03613 D45 3.08166 0.00017 0.00000 0.08511 0.08498 -3.11655 D46 3.10486 0.00047 0.00000 0.08221 0.08237 -3.09596 D47 -0.05359 0.00031 0.00000 0.08815 0.08814 0.03455 D48 3.12091 -0.00007 0.00000 0.00983 0.00975 3.13067 D49 -0.00713 -0.00008 0.00000 0.00913 0.00905 0.00191 D50 -0.00284 0.00009 0.00000 0.00361 0.00369 0.00085 D51 -3.13089 0.00008 0.00000 0.00291 0.00299 -3.12790 Item Value Threshold Converged? Maximum Force 0.008157 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.187654 0.001800 NO RMS Displacement 0.048578 0.001200 NO Predicted change in Energy=-2.095775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563375 -0.522093 1.688072 2 6 0 -0.271308 0.725827 1.146942 3 6 0 0.750189 -1.527244 -0.048474 4 6 0 -0.040666 -1.683455 1.082486 5 1 0 -1.298766 -0.618048 2.489582 6 1 0 -0.379302 -2.665255 1.398964 7 1 0 0.985312 -2.371793 -0.697724 8 1 0 -0.743588 1.620237 1.558747 9 16 0 -1.409492 0.324019 -0.779315 10 8 0 -0.592893 -0.820333 -1.216190 11 8 0 -2.778421 0.324074 -0.360820 12 6 0 1.570111 -0.295472 -0.205843 13 6 0 2.737564 -0.330860 -0.862719 14 1 0 3.135671 -1.224546 -1.322188 15 1 0 3.379938 0.530158 -0.985322 16 6 0 1.001326 0.928337 0.420437 17 6 0 1.586855 2.133074 0.356019 18 1 0 2.519094 2.318942 -0.155318 19 1 0 1.179231 3.017613 0.821256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391197 0.000000 3 C 2.398201 2.747509 0.000000 4 C 1.410219 2.421154 1.388857 0.000000 5 H 1.091983 2.159711 3.386234 2.167447 0.000000 6 H 2.170393 3.402148 2.160068 1.085709 2.495179 7 H 3.392911 3.818002 1.090904 2.166931 4.295528 8 H 2.153783 1.092063 3.836817 3.411056 2.486885 9 S 2.742229 2.273187 2.936925 3.061036 3.403739 10 O 2.919684 2.842256 1.914981 2.516713 3.777820 11 O 3.133750 2.953027 3.997003 3.688985 3.346904 12 C 2.861823 2.502780 1.488052 2.486139 3.949662 13 C 4.176038 3.769434 2.458453 3.651287 5.254746 14 H 4.820586 4.637679 2.721121 4.010258 5.878917 15 H 4.878933 4.232782 3.467877 4.569075 5.940001 16 C 2.481720 1.479330 2.512534 2.888860 3.458770 17 C 3.667120 2.461438 3.776447 4.212181 4.521900 18 H 4.579430 3.467022 4.234807 4.909553 5.495222 19 H 4.039501 2.731743 4.647175 4.863787 4.705509 6 7 8 9 10 6 H 0.000000 7 H 2.518808 0.000000 8 H 4.303914 4.900721 0.000000 9 S 3.839525 3.606820 2.755021 0.000000 10 O 3.207552 2.273008 3.698563 1.472154 0.000000 11 O 4.217665 4.641863 3.083070 1.431470 2.611103 12 C 3.462872 2.212475 3.483809 3.096881 2.444354 13 C 4.503272 2.694999 4.667836 4.199273 3.384741 14 H 4.672831 2.515984 5.607248 4.832316 3.751909 15 H 5.479723 3.773363 4.966289 4.798289 4.202442 16 C 3.972096 3.484451 2.195267 2.759828 2.877139 17 C 5.289373 4.665411 2.672176 3.679642 3.993214 18 H 5.971491 4.964845 3.751173 4.450043 4.545873 19 H 5.920959 5.602732 2.488731 4.064328 4.692701 11 12 13 14 15 11 O 0.000000 12 C 4.395178 0.000000 13 C 5.577359 1.340031 0.000000 14 H 6.188614 2.135505 1.080869 0.000000 15 H 6.193373 2.136522 1.081216 1.803366 0.000000 16 C 3.906659 1.487768 2.499317 3.496724 2.791506 17 C 4.779329 2.492751 2.980003 4.060643 2.753849 18 H 5.664397 2.781777 2.751289 3.781277 2.151676 19 H 4.931072 3.490595 4.059118 5.139837 3.780777 16 17 18 19 16 C 0.000000 17 C 1.341039 0.000000 18 H 2.137498 1.079389 0.000000 19 H 2.134802 1.079358 1.799187 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 -0.583169 -0.299964 1.734647 2 6 0 -0.215168 0.868248 1.074886 3 6 0 0.653417 -1.551031 0.104600 4 6 0 -0.139210 -1.545724 1.245055 5 1 0 -1.318515 -0.270337 2.541379 6 1 0 -0.537999 -2.468437 1.655337 7 1 0 0.830356 -2.467928 -0.459372 8 1 0 -0.626972 1.826831 1.397589 9 16 0 -1.387863 0.355210 -0.803666 10 8 0 -0.648553 -0.876127 -1.126876 11 8 0 -2.751540 0.483645 -0.387737 12 6 0 1.549387 -0.395460 -0.171426 13 6 0 2.708360 -0.569202 -0.821256 14 1 0 3.045915 -1.526936 -1.191500 15 1 0 3.403678 0.232888 -1.026712 16 6 0 1.063555 0.917287 0.332673 17 6 0 1.724430 2.070056 0.151687 18 1 0 2.663646 2.145270 -0.374904 19 1 0 1.376828 3.019874 0.528556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5661688 0.9450411 0.8626638 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 348.2192564720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.020299 0.000194 0.009821 Ang= 2.58 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) = 0.640947036914E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0002 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 0.000083735 -0.003802836 -0.000201175 2 6 0.000074898 0.001716181 -0.001688640 3 6 -0.001558102 0.001525091 -0.006426981 4 6 -0.003756136 0.001005517 0.004880761 5 1 0.000238793 -0.000004391 0.000091568 6 1 0.000303106 0.000076977 0.000282252 7 1 0.001373832 -0.001140218 0.000620324 8 1 0.000062678 -0.000036372 0.000141325 9 16 -0.002299483 0.004091179 0.002477094 10 8 0.003837104 -0.004551424 -0.000638830 11 8 -0.000101272 0.000105042 0.000053275 12 6 0.002008006 0.000789108 -0.000095667 13 6 -0.000145731 0.000119320 0.000326182 14 1 0.000012968 0.000000949 0.000046773 15 1 -0.000051382 0.000014914 -0.000051164 16 6 -0.000037981 0.000189976 0.000455701 17 6 -0.000008968 -0.000052764 -0.000281976 18 1 -0.000052147 -0.000007959 -0.000002021 19 1 0.000016083 -0.000038292 0.000011197 ------------------------------------------------------------------- Cartesian Forces: Max 0.006426981 RMS 0.001768790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004935949 RMS 0.000823376 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02300 0.00295 0.00459 0.00980 0.01164 Eigenvalues --- 0.01579 0.01637 0.01780 0.01896 0.01938 Eigenvalues --- 0.02143 0.02397 0.02471 0.02986 0.04304 Eigenvalues --- 0.04393 0.04450 0.04817 0.05692 0.06110 Eigenvalues --- 0.07060 0.07532 0.08524 0.08586 0.09805 Eigenvalues --- 0.10375 0.10667 0.10701 0.10814 0.12792 Eigenvalues --- 0.14713 0.15090 0.17149 0.25855 0.26043 Eigenvalues --- 0.26728 0.26842 0.26936 0.27587 0.27933 Eigenvalues --- 0.28047 0.33409 0.35052 0.36557 0.39073 Eigenvalues --- 0.44732 0.50470 0.54504 0.61106 0.75543 Eigenvalues --- 0.76436 Eigenvectors required to have negative eigenvalues: R9 R5 D33 D27 D32 1 0.76339 0.30669 0.19797 -0.18361 0.18009 D28 D3 D6 D17 R12 1 -0.16553 0.13970 0.12563 -0.11251 -0.11011 RFO step: Lambda0=4.449624517D-04 Lambda=-3.07180772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02188601 RMS(Int)= 0.00021862 Iteration 2 RMS(Cart)= 0.00029358 RMS(Int)= 0.00007335 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62898 0.00242 0.00000 -0.00620 -0.00620 2.62278 R2 2.66493 -0.00219 0.00000 0.00432 0.00438 2.66931 R3 2.06355 -0.00009 0.00000 -0.00009 -0.00009 2.06346 R4 2.06370 0.00000 0.00000 -0.00050 -0.00050 2.06320 R5 4.29570 -0.00100 0.00000 0.04192 0.04189 4.33759 R6 2.79553 0.00036 0.00000 -0.00222 -0.00224 2.79329 R7 2.62456 0.00483 0.00000 -0.00265 -0.00259 2.62197 R8 2.06151 0.00081 0.00000 0.00156 0.00156 2.06308 R9 3.61879 -0.00167 0.00000 0.10227 0.10227 3.72106 R10 2.81201 0.00153 0.00000 -0.00015 -0.00013 2.81188 R11 2.05169 -0.00008 0.00000 -0.00007 -0.00007 2.05162 R12 2.78197 0.00494 0.00000 -0.00235 -0.00241 2.77956 R13 2.70509 0.00011 0.00000 -0.00287 -0.00287 2.70222 R14 2.53229 -0.00032 0.00000 0.00014 0.00014 2.53243 R15 2.81147 0.00034 0.00000 0.00019 0.00018 2.81166 R16 2.04255 -0.00002 0.00000 -0.00006 -0.00006 2.04249 R17 2.04320 -0.00001 0.00000 -0.00010 -0.00010 2.04310 R18 2.53420 -0.00010 0.00000 0.00070 0.00070 2.53489 R19 2.03975 -0.00005 0.00000 -0.00001 -0.00001 2.03974 R20 2.03969 -0.00003 0.00000 -0.00005 -0.00005 2.03964 A1 2.08733 0.00029 0.00000 0.00394 0.00372 2.09105 A2 2.10100 -0.00009 0.00000 0.00073 0.00080 2.10179 A3 2.08570 -0.00017 0.00000 -0.00304 -0.00297 2.08273 A4 2.09116 -0.00011 0.00000 0.00172 0.00164 2.09280 A5 1.63678 0.00017 0.00000 -0.01013 -0.01006 1.62672 A6 2.08797 0.00007 0.00000 0.00959 0.00924 2.09721 A7 1.82118 -0.00020 0.00000 -0.00588 -0.00593 1.81525 A8 2.03210 -0.00005 0.00000 0.00120 0.00106 2.03316 A9 1.60959 0.00025 0.00000 -0.01455 -0.01444 1.59515 A10 2.11799 0.00009 0.00000 -0.00408 -0.00392 2.11406 A11 1.70994 0.00005 0.00000 -0.02113 -0.02104 1.68890 A12 2.08631 -0.00056 0.00000 0.00570 0.00545 2.09176 A13 1.64490 0.00044 0.00000 0.03938 0.03934 1.68424 A14 2.04783 0.00024 0.00000 -0.00348 -0.00342 2.04440 A15 1.58719 0.00039 0.00000 -0.01101 -0.01092 1.57626 A16 2.05796 -0.00013 0.00000 0.00495 0.00479 2.06275 A17 2.09894 0.00004 0.00000 -0.00298 -0.00296 2.09598 A18 2.11377 0.00014 0.00000 0.00038 0.00041 2.11418 A19 1.68216 -0.00011 0.00000 0.00562 0.00554 1.68770 A20 1.80399 -0.00004 0.00000 -0.00046 -0.00048 1.80351 A21 2.23604 0.00018 0.00000 0.00877 0.00873 2.24477 A22 2.08867 -0.00054 0.00000 -0.01217 -0.01217 2.07650 A23 2.10601 0.00036 0.00000 -0.00121 -0.00113 2.10488 A24 2.01058 -0.00028 0.00000 0.00374 0.00359 2.01416 A25 2.16656 -0.00009 0.00000 -0.00257 -0.00249 2.16407 A26 2.15448 0.00001 0.00000 -0.00012 -0.00012 2.15435 A27 2.15575 -0.00002 0.00000 0.00033 0.00033 2.15608 A28 1.97295 0.00001 0.00000 -0.00020 -0.00020 1.97275 A29 2.00757 0.00047 0.00000 0.00443 0.00423 2.01180 A30 2.12021 -0.00005 0.00000 -0.00202 -0.00193 2.11828 A31 2.15535 -0.00042 0.00000 -0.00237 -0.00227 2.15308 A32 2.15862 0.00000 0.00000 -0.00004 -0.00004 2.15858 A33 2.15389 -0.00001 0.00000 0.00009 0.00009 2.15398 A34 1.97061 0.00001 0.00000 -0.00005 -0.00005 1.97056 D1 3.04827 0.00019 0.00000 0.00387 0.00390 3.05217 D2 1.14746 0.00034 0.00000 0.01673 0.01678 1.16424 D3 -0.50573 -0.00006 0.00000 0.03830 0.03840 -0.46733 D4 0.05242 -0.00010 0.00000 -0.00873 -0.00874 0.04368 D5 -1.84839 0.00006 0.00000 0.00413 0.00414 -1.84425 D6 2.78160 -0.00034 0.00000 0.02570 0.02576 2.80736 D7 -0.00483 -0.00009 0.00000 0.00066 0.00069 -0.00414 D8 -2.97898 -0.00043 0.00000 -0.01501 -0.01500 -2.99398 D9 2.99232 0.00020 0.00000 0.01346 0.01350 3.00581 D10 0.01816 -0.00014 0.00000 -0.00220 -0.00219 0.01597 D11 -1.07389 -0.00017 0.00000 -0.00078 -0.00068 -1.07457 D12 1.22431 -0.00004 0.00000 0.01095 0.01102 1.23533 D13 3.07846 -0.00006 0.00000 0.00228 0.00233 3.08079 D14 -0.90652 0.00007 0.00000 0.01401 0.01403 -0.89249 D15 1.01870 -0.00006 0.00000 0.00659 0.00660 1.02530 D16 -2.96628 0.00007 0.00000 0.01833 0.01829 -2.94799 D17 0.46776 0.00002 0.00000 -0.04377 -0.04386 0.42390 D18 -2.66299 0.00014 0.00000 -0.04733 -0.04740 -2.71039 D19 -3.07269 -0.00023 0.00000 -0.01045 -0.01045 -3.08314 D20 0.07975 -0.00011 0.00000 -0.01400 -0.01399 0.06576 D21 -1.20119 -0.00032 0.00000 -0.02462 -0.02461 -1.22580 D22 1.95125 -0.00021 0.00000 -0.02817 -0.02816 1.92309 D23 -2.88253 -0.00081 0.00000 -0.04165 -0.04170 -2.92423 D24 0.09013 -0.00047 0.00000 -0.02618 -0.02617 0.06395 D25 -1.13799 -0.00023 0.00000 -0.00911 -0.00916 -1.14716 D26 1.83467 0.00011 0.00000 0.00636 0.00636 1.84103 D27 0.53134 0.00015 0.00000 -0.03315 -0.03319 0.49815 D28 -2.77919 0.00049 0.00000 -0.01768 -0.01767 -2.79686 D29 0.89426 -0.00018 0.00000 0.00903 0.00912 0.90337 D30 3.03218 0.00001 0.00000 0.00950 0.00940 3.04158 D31 -1.20032 0.00031 0.00000 0.00724 0.00714 -1.19317 D32 2.59893 -0.00024 0.00000 0.02143 0.02144 2.62037 D33 -0.53351 -0.00016 0.00000 0.02520 0.02524 -0.50828 D34 -0.28117 0.00070 0.00000 0.02976 0.02976 -0.25140 D35 2.86957 0.00077 0.00000 0.03353 0.03356 2.90313 D36 -1.94392 -0.00002 0.00000 -0.00868 -0.00865 -1.95257 D37 1.20682 0.00006 0.00000 -0.00491 -0.00486 1.20196 D38 0.11641 -0.00007 0.00000 -0.00775 -0.00773 0.10869 D39 -1.84772 0.00000 0.00000 -0.01608 -0.01609 -1.86381 D40 0.02107 0.00000 0.00000 0.00243 0.00244 0.02351 D41 -3.11706 -0.00002 0.00000 0.00123 0.00124 -3.11582 D42 -3.13052 -0.00008 0.00000 -0.00166 -0.00167 -3.13219 D43 0.01453 -0.00010 0.00000 -0.00285 -0.00286 0.01167 D44 0.03613 0.00029 0.00000 0.01302 0.01301 0.04914 D45 -3.11655 0.00018 0.00000 0.01666 0.01663 -3.09991 D46 -3.09596 0.00037 0.00000 0.01692 0.01694 -3.07901 D47 0.03455 0.00026 0.00000 0.02056 0.02057 0.05511 D48 3.13067 -0.00004 0.00000 0.00218 0.00217 3.13283 D49 0.00191 -0.00004 0.00000 0.00240 0.00238 0.00430 D50 0.00085 0.00008 0.00000 -0.00172 -0.00171 -0.00086 D51 -3.12790 0.00008 0.00000 -0.00151 -0.00149 -3.12939 Item Value Threshold Converged? Maximum Force 0.004936 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.089112 0.001800 NO RMS Displacement 0.021905 0.001200 NO Predicted change in Energy= 7.084206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568370 -0.531162 1.685993 2 6 0 -0.257587 0.719136 1.169777 3 6 0 0.765202 -1.538432 -0.039951 4 6 0 -0.046917 -1.692756 1.074397 5 1 0 -1.309175 -0.632264 2.481799 6 1 0 -0.393063 -2.673707 1.385200 7 1 0 1.029460 -2.391308 -0.668162 8 1 0 -0.725429 1.612490 1.588192 9 16 0 -1.415247 0.345634 -0.776750 10 8 0 -0.616595 -0.801838 -1.233862 11 8 0 -2.782146 0.371229 -0.357593 12 6 0 1.575215 -0.300590 -0.200322 13 6 0 2.743642 -0.330084 -0.855901 14 1 0 3.147485 -1.222185 -1.313374 15 1 0 3.380670 0.534564 -0.980354 16 6 0 1.002289 0.922443 0.423928 17 6 0 1.574899 2.132387 0.337158 18 1 0 2.497383 2.321554 -0.190396 19 1 0 1.165763 3.018071 0.798812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387916 0.000000 3 C 2.402476 2.757925 0.000000 4 C 1.412538 2.422953 1.387488 0.000000 5 H 1.091934 2.157202 3.388717 2.167653 0.000000 6 H 2.170647 3.402373 2.159047 1.085671 2.491843 7 H 3.399302 3.835280 1.091732 2.164041 4.299501 8 H 2.151622 1.091800 3.847225 3.413065 2.485601 9 S 2.747922 2.295354 2.974380 3.074753 3.403775 10 O 2.932771 2.867007 1.969101 2.538961 3.783459 11 O 3.145053 2.971077 4.041211 3.713773 3.352431 12 C 2.864665 2.505230 1.487982 2.488844 3.952656 13 C 4.179843 3.769829 2.457662 3.656520 5.258981 14 H 4.825069 4.639966 2.719722 4.015854 5.883295 15 H 4.882632 4.230135 3.467324 4.575074 5.944967 16 C 2.484501 1.478145 2.515412 2.891920 3.463353 17 C 3.675248 2.459378 3.777926 4.219659 4.534387 18 H 4.588863 3.465209 4.233506 4.918113 5.509587 19 H 4.048625 2.729221 4.650343 4.872210 4.720457 6 7 8 9 10 6 H 0.000000 7 H 2.513885 0.000000 8 H 4.303854 4.919468 0.000000 9 S 3.851663 3.671408 2.770149 0.000000 10 O 3.226971 2.357102 3.715483 1.470880 0.000000 11 O 4.244606 4.717670 3.091423 1.429952 2.614105 12 C 3.466941 2.210842 3.485918 3.113316 2.474568 13 C 4.511543 2.687435 4.667081 4.214169 3.414176 14 H 4.682382 2.503832 5.608380 4.854332 3.788313 15 H 5.489072 3.766480 4.961794 4.803953 4.222365 16 C 3.975342 3.489175 2.194695 2.760221 2.888287 17 C 5.298094 4.666046 2.669624 3.657082 3.985025 18 H 5.982459 4.959246 3.748688 4.422300 4.532246 19 H 5.930441 5.606423 2.485033 4.035583 4.679773 11 12 13 14 15 11 O 0.000000 12 C 4.411652 0.000000 13 C 5.592360 1.340103 0.000000 14 H 6.213937 2.135475 1.080840 0.000000 15 H 6.196355 2.136726 1.081161 1.803176 0.000000 16 C 3.903404 1.487865 2.497818 3.495641 2.789113 17 C 4.750600 2.491638 2.975418 4.055913 2.747669 18 H 5.630732 2.779592 2.744945 3.773830 2.144193 19 H 4.891731 3.489905 4.054371 5.135010 3.773467 16 17 18 19 16 C 0.000000 17 C 1.341408 0.000000 18 H 2.137805 1.079385 0.000000 19 H 2.135163 1.079331 1.799133 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 -0.578380 -0.377359 1.724200 2 6 0 -0.213020 0.819573 1.124053 3 6 0 0.696962 -1.559407 0.066444 4 6 0 -0.114901 -1.600470 1.190862 5 1 0 -1.318404 -0.390108 2.527021 6 1 0 -0.504307 -2.541112 1.568008 7 1 0 0.917734 -2.463960 -0.503577 8 1 0 -0.636507 1.759863 1.482581 9 16 0 -1.398115 0.370506 -0.789724 10 8 0 -0.656182 -0.841076 -1.170633 11 8 0 -2.759884 0.487915 -0.369529 12 6 0 1.562511 -0.374258 -0.179187 13 6 0 2.724460 -0.502184 -0.834462 14 1 0 3.083847 -1.440865 -1.231869 15 1 0 3.400131 0.321502 -1.018635 16 6 0 1.050537 0.913338 0.362775 17 6 0 1.678081 2.086699 0.193103 18 1 0 2.605236 2.196771 -0.348505 19 1 0 1.313134 3.019513 0.595129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564099 0.9411531 0.8584089 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 347.6395368789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.016953 -0.000902 -0.006446 Ang= -2.08 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) = 0.646105702987E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 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 -0.000033420 0.001467982 0.000282578 2 6 0.000480297 -0.000565094 0.001447463 3 6 0.000304059 -0.000212034 0.002039444 4 6 0.001252812 -0.000635473 -0.001426205 5 1 -0.000106197 -0.000005847 -0.000058426 6 1 -0.000138074 -0.000006921 -0.000107409 7 1 -0.000653448 0.000473030 -0.000353009 8 1 0.000001854 0.000108917 0.000121627 9 16 0.000263475 -0.001622597 -0.001587634 10 8 -0.000896280 0.001224137 0.000079182 11 8 0.000015428 -0.000009640 -0.000082298 12 6 -0.000594791 -0.000251130 -0.000251778 13 6 0.000069675 0.000014561 0.000042540 14 1 -0.000005143 0.000001995 -0.000018101 15 1 0.000005183 -0.000013072 0.000036390 16 6 0.000046787 0.000054982 -0.000126900 17 6 -0.000014274 -0.000013417 -0.000048533 18 1 -0.000003644 -0.000011600 0.000013294 19 1 0.000005703 0.000001220 -0.000002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039444 RMS 0.000622447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550424 RMS 0.000295108 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03078 0.00261 0.00457 0.00979 0.01230 Eigenvalues --- 0.01521 0.01635 0.01782 0.01888 0.01943 Eigenvalues --- 0.02297 0.02393 0.02503 0.03070 0.04308 Eigenvalues --- 0.04393 0.04451 0.04826 0.05710 0.06111 Eigenvalues --- 0.07070 0.07533 0.08524 0.08586 0.09806 Eigenvalues --- 0.10386 0.10670 0.10701 0.10814 0.12822 Eigenvalues --- 0.14709 0.15095 0.17149 0.25854 0.26046 Eigenvalues --- 0.26728 0.26842 0.26936 0.27590 0.27933 Eigenvalues --- 0.28047 0.33427 0.35107 0.36672 0.39086 Eigenvalues --- 0.44737 0.50471 0.54533 0.61172 0.75542 Eigenvalues --- 0.76437 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D3 1 0.72374 0.38465 -0.17957 0.17318 0.16198 D28 D17 D32 D6 D18 1 -0.15908 -0.15423 0.15144 0.14366 -0.13884 RFO step: Lambda0=5.090214605D-05 Lambda=-8.59786396D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01333035 RMS(Int)= 0.00006078 Iteration 2 RMS(Cart)= 0.00009870 RMS(Int)= 0.00001869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62278 -0.00081 0.00000 0.00052 0.00053 2.62331 R2 2.66931 0.00090 0.00000 -0.00094 -0.00091 2.66840 R3 2.06346 0.00003 0.00000 0.00001 0.00001 2.06346 R4 2.06320 0.00013 0.00000 -0.00014 -0.00014 2.06306 R5 4.33759 0.00133 0.00000 0.01506 0.01504 4.35263 R6 2.79329 -0.00005 0.00000 -0.00043 -0.00042 2.79287 R7 2.62197 -0.00133 0.00000 0.00223 0.00225 2.62422 R8 2.06308 -0.00032 0.00000 -0.00044 -0.00044 2.06264 R9 3.72106 0.00031 0.00000 -0.04814 -0.04814 3.67292 R10 2.81188 -0.00041 0.00000 0.00092 0.00091 2.81279 R11 2.05162 0.00002 0.00000 -0.00041 -0.00041 2.05121 R12 2.77956 -0.00155 0.00000 0.00125 0.00123 2.78079 R13 2.70222 -0.00004 0.00000 -0.00054 -0.00054 2.70168 R14 2.53243 0.00003 0.00000 -0.00032 -0.00032 2.53211 R15 2.81166 -0.00013 0.00000 0.00009 0.00009 2.81174 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04310 -0.00001 0.00000 0.00004 0.00004 2.04314 R18 2.53489 -0.00002 0.00000 0.00002 0.00002 2.53492 R19 2.03974 -0.00001 0.00000 -0.00013 -0.00013 2.03961 R20 2.03964 0.00000 0.00000 -0.00006 -0.00006 2.03958 A1 2.09105 -0.00014 0.00000 -0.00024 -0.00024 2.09081 A2 2.10179 0.00006 0.00000 -0.00033 -0.00033 2.10146 A3 2.08273 0.00006 0.00000 0.00021 0.00021 2.08294 A4 2.09280 -0.00003 0.00000 -0.00048 -0.00046 2.09234 A5 1.62672 -0.00006 0.00000 -0.00186 -0.00186 1.62486 A6 2.09721 0.00007 0.00000 0.00141 0.00137 2.09858 A7 1.81525 0.00024 0.00000 0.00671 0.00669 1.82194 A8 2.03316 0.00000 0.00000 0.00007 0.00008 2.03324 A9 1.59515 -0.00028 0.00000 -0.00751 -0.00749 1.58766 A10 2.11406 -0.00002 0.00000 0.00109 0.00113 2.11519 A11 1.68890 0.00021 0.00000 0.01024 0.01027 1.69917 A12 2.09176 0.00018 0.00000 -0.00299 -0.00308 2.08868 A13 1.68424 -0.00042 0.00000 -0.01770 -0.01772 1.66652 A14 2.04440 -0.00008 0.00000 0.00109 0.00114 2.04554 A15 1.57626 -0.00009 0.00000 0.01029 0.01031 1.58658 A16 2.06275 -0.00001 0.00000 -0.00220 -0.00221 2.06054 A17 2.09598 0.00000 0.00000 0.00134 0.00134 2.09732 A18 2.11418 -0.00001 0.00000 0.00022 0.00022 2.11440 A19 1.68770 0.00001 0.00000 -0.00158 -0.00161 1.68609 A20 1.80351 0.00010 0.00000 0.00082 0.00083 1.80434 A21 2.24477 -0.00004 0.00000 0.00115 0.00115 2.24592 A22 2.07650 0.00013 0.00000 0.00258 0.00256 2.07906 A23 2.10488 0.00000 0.00000 0.00063 0.00066 2.10553 A24 2.01416 0.00008 0.00000 -0.00158 -0.00164 2.01253 A25 2.16407 -0.00008 0.00000 0.00093 0.00095 2.16502 A26 2.15435 0.00001 0.00000 0.00018 0.00018 2.15454 A27 2.15608 -0.00001 0.00000 -0.00025 -0.00025 2.15583 A28 1.97275 0.00000 0.00000 0.00007 0.00007 1.97282 A29 2.01180 -0.00014 0.00000 -0.00110 -0.00113 2.01067 A30 2.11828 0.00011 0.00000 0.00134 0.00136 2.11964 A31 2.15308 0.00003 0.00000 -0.00022 -0.00020 2.15287 A32 2.15858 -0.00001 0.00000 0.00001 0.00001 2.15858 A33 2.15398 0.00001 0.00000 -0.00010 -0.00010 2.15388 A34 1.97056 0.00000 0.00000 0.00009 0.00009 1.97065 D1 3.05217 -0.00006 0.00000 -0.00510 -0.00509 3.04708 D2 1.16424 -0.00030 0.00000 -0.01174 -0.01171 1.15253 D3 -0.46733 0.00005 0.00000 -0.00207 -0.00206 -0.46939 D4 0.04368 0.00007 0.00000 -0.00204 -0.00205 0.04163 D5 -1.84425 -0.00017 0.00000 -0.00868 -0.00867 -1.85293 D6 2.80736 0.00018 0.00000 0.00099 0.00099 2.80834 D7 -0.00414 0.00001 0.00000 0.00040 0.00039 -0.00375 D8 -2.99398 0.00013 0.00000 0.00512 0.00511 -2.98887 D9 3.00581 -0.00012 0.00000 -0.00266 -0.00265 3.00316 D10 0.01597 0.00000 0.00000 0.00206 0.00206 0.01803 D11 -1.07457 -0.00001 0.00000 0.00054 0.00056 -1.07401 D12 1.23533 -0.00001 0.00000 0.00143 0.00144 1.23677 D13 3.08079 -0.00001 0.00000 0.00017 0.00017 3.08096 D14 -0.89249 -0.00001 0.00000 0.00106 0.00105 -0.89144 D15 1.02530 0.00004 0.00000 0.00125 0.00126 1.02656 D16 -2.94799 0.00004 0.00000 0.00214 0.00214 -2.94585 D17 0.42390 -0.00004 0.00000 -0.00923 -0.00924 0.41466 D18 -2.71039 -0.00009 0.00000 -0.01304 -0.01304 -2.72344 D19 -3.08314 0.00005 0.00000 -0.00642 -0.00643 -3.08957 D20 0.06576 0.00001 0.00000 -0.01023 -0.01024 0.05552 D21 -1.22580 0.00018 0.00000 -0.00278 -0.00279 -1.22859 D22 1.92309 0.00014 0.00000 -0.00659 -0.00660 1.91650 D23 -2.92423 0.00030 0.00000 0.00851 0.00849 -2.91574 D24 0.06395 0.00018 0.00000 0.00384 0.00383 0.06779 D25 -1.14716 -0.00008 0.00000 -0.00578 -0.00581 -1.15296 D26 1.84103 -0.00020 0.00000 -0.01046 -0.01047 1.83056 D27 0.49815 -0.00003 0.00000 0.01170 0.01168 0.50982 D28 -2.79686 -0.00015 0.00000 0.00702 0.00701 -2.78984 D29 0.90337 0.00002 0.00000 -0.00157 -0.00153 0.90185 D30 3.04158 -0.00005 0.00000 -0.00207 -0.00207 3.03951 D31 -1.19317 -0.00017 0.00000 -0.00077 -0.00082 -1.19399 D32 2.62037 -0.00001 0.00000 -0.02471 -0.02471 2.59567 D33 -0.50828 0.00000 0.00000 -0.02269 -0.02268 -0.53096 D34 -0.25140 -0.00033 0.00000 -0.02168 -0.02168 -0.27309 D35 2.90313 -0.00032 0.00000 -0.01967 -0.01966 2.88347 D36 -1.95257 0.00020 0.00000 -0.00716 -0.00715 -1.95972 D37 1.20196 0.00021 0.00000 -0.00514 -0.00513 1.19683 D38 0.10869 0.00005 0.00000 0.00203 0.00204 0.11072 D39 -1.86381 -0.00007 0.00000 0.00183 0.00185 -1.86197 D40 0.02351 0.00002 0.00000 0.00195 0.00196 0.02547 D41 -3.11582 0.00004 0.00000 0.00297 0.00297 -3.11285 D42 -3.13219 0.00001 0.00000 -0.00026 -0.00027 -3.13245 D43 0.01167 0.00002 0.00000 0.00075 0.00075 0.01242 D44 0.04914 -0.00001 0.00000 0.02044 0.02044 0.06958 D45 -3.09991 0.00003 0.00000 0.02434 0.02433 -3.07558 D46 -3.07901 0.00000 0.00000 0.02254 0.02254 -3.05648 D47 0.05511 0.00004 0.00000 0.02644 0.02644 0.08155 D48 3.13283 0.00001 0.00000 0.00333 0.00333 3.13616 D49 0.00430 0.00002 0.00000 0.00386 0.00386 0.00815 D50 -0.00086 -0.00003 0.00000 -0.00079 -0.00079 -0.00165 D51 -3.12939 -0.00002 0.00000 -0.00027 -0.00026 -3.12965 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.049226 0.001800 NO RMS Displacement 0.013337 0.001200 NO Predicted change in Energy=-1.780538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561621 -0.533357 1.691890 2 6 0 -0.252277 0.718736 1.178409 3 6 0 0.753760 -1.532059 -0.051529 4 6 0 -0.049038 -1.692902 1.070108 5 1 0 -1.297349 -0.636099 2.492187 6 1 0 -0.397292 -2.674678 1.375148 7 1 0 1.005218 -2.378735 -0.692842 8 1 0 -0.717646 1.610643 1.602433 9 16 0 -1.412052 0.341930 -0.775611 10 8 0 -0.609132 -0.804202 -1.230691 11 8 0 -2.779364 0.365728 -0.358667 12 6 0 1.574112 -0.298950 -0.199830 13 6 0 2.749666 -0.333976 -0.841911 14 1 0 3.152601 -1.226868 -1.298632 15 1 0 3.394462 0.526584 -0.954305 16 6 0 1.001685 0.924684 0.423809 17 6 0 1.567940 2.136702 0.324951 18 1 0 2.484564 2.327049 -0.212164 19 1 0 1.159244 3.022950 0.785838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388197 0.000000 3 C 2.401488 2.755166 0.000000 4 C 1.412055 2.422609 1.388677 0.000000 5 H 1.091938 2.157259 3.388257 2.167354 0.000000 6 H 2.170849 3.402204 2.160071 1.085456 2.492726 7 H 3.398139 3.831083 1.091500 2.165597 4.299186 8 H 2.151530 1.091724 3.844112 3.412304 2.485069 9 S 2.752802 2.303314 2.954128 3.066761 3.412946 10 O 2.935489 2.872360 1.943624 2.529263 3.789687 11 O 3.151431 2.978823 4.022300 3.705946 3.365620 12 C 2.862674 2.504181 1.488465 2.488064 3.950432 13 C 4.174269 3.768495 2.458403 3.651744 5.252220 14 H 4.818675 4.638352 2.720817 4.009814 5.875489 15 H 4.876106 4.228959 3.467899 4.569689 5.936601 16 C 2.485526 1.477924 2.514557 2.893696 3.464072 17 C 3.678691 2.460124 3.776828 4.223239 4.538196 18 H 4.592013 3.465641 4.232517 4.921724 5.513314 19 H 4.053347 2.730551 4.649054 4.876476 4.726004 6 7 8 9 10 6 H 0.000000 7 H 2.516187 0.000000 8 H 4.303285 4.914436 0.000000 9 S 3.841279 3.640337 2.783330 0.000000 10 O 3.214647 2.318310 3.724224 1.471528 0.000000 11 O 4.233728 4.686876 3.105866 1.429668 2.615162 12 C 3.465700 2.211833 3.485233 3.107962 2.466680 13 C 4.505283 2.691906 4.666756 4.216769 3.413764 14 H 4.674077 2.510983 5.607714 4.854970 3.786014 15 H 5.481955 3.770640 4.962008 4.813378 4.228019 16 C 3.977133 3.487047 2.194492 2.757596 2.884640 17 C 5.302304 4.662803 2.670693 3.648671 3.976001 18 H 5.986813 4.956200 3.749686 4.409284 4.518084 19 H 5.935744 5.602536 2.486796 4.029585 4.673396 11 12 13 14 15 11 O 0.000000 12 C 4.406788 0.000000 13 C 5.594040 1.339933 0.000000 14 H 6.213542 2.135422 1.080836 0.000000 15 H 6.204578 2.136449 1.081184 1.803234 0.000000 16 C 3.901415 1.487910 2.498341 3.496058 2.789814 17 C 4.743705 2.491552 2.976960 4.057188 2.750483 18 H 5.619358 2.779379 2.747347 3.775847 2.149503 19 H 4.887060 3.489795 4.055608 5.136092 3.775730 16 17 18 19 16 C 0.000000 17 C 1.341419 0.000000 18 H 2.137760 1.079316 0.000000 19 H 2.135090 1.079298 1.799099 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 -0.574122 -0.374361 1.730244 2 6 0 -0.206520 0.822642 1.130958 3 6 0 0.680124 -1.554384 0.056459 4 6 0 -0.122970 -1.597842 1.188526 5 1 0 -1.309268 -0.385318 2.537566 6 1 0 -0.517352 -2.537885 1.561346 7 1 0 0.885767 -2.454520 -0.525639 8 1 0 -0.624870 1.763524 1.493706 9 16 0 -1.394994 0.370465 -0.789542 10 8 0 -0.652215 -0.842588 -1.166609 11 8 0 -2.756982 0.490563 -0.371790 12 6 0 1.559331 -0.376538 -0.178494 13 6 0 2.727911 -0.513784 -0.819591 14 1 0 3.083662 -1.454800 -1.214734 15 1 0 3.413639 0.304016 -0.992618 16 6 0 1.051577 0.913893 0.360813 17 6 0 1.676254 2.086709 0.177277 18 1 0 2.597946 2.194067 -0.373977 19 1 0 1.314447 3.021676 0.577048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5573319 0.9430863 0.8598028 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 347.7807501506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001051 0.000164 0.001106 Ang= 0.18 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) = 0.644217753609E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0002 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 0.000079031 -0.000015249 -0.000070393 2 6 0.000012776 -0.000108401 0.000038648 3 6 -0.000221481 -0.000055102 0.000014810 4 6 0.000113796 0.000079601 0.000018002 5 1 0.000003495 0.000004641 0.000002939 6 1 0.000027867 0.000009584 0.000011020 7 1 0.000039344 -0.000041345 0.000005016 8 1 0.000021003 0.000021785 0.000007512 9 16 -0.000179563 0.000139502 -0.000212086 10 8 0.000071368 0.000026184 0.000090954 11 8 0.000013070 -0.000058389 0.000037571 12 6 0.000060088 -0.000011883 -0.000048898 13 6 -0.000002536 0.000023892 0.000078455 14 1 -0.000003511 -0.000002279 0.000000835 15 1 -0.000006566 -0.000001044 0.000005760 16 6 -0.000059041 0.000050737 -0.000008492 17 6 0.000037203 -0.000052292 0.000024085 18 1 -0.000007055 -0.000006672 0.000004444 19 1 0.000000711 -0.000003268 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221481 RMS 0.000065118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131661 RMS 0.000036081 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03085 0.00223 0.00485 0.00978 0.01253 Eigenvalues --- 0.01491 0.01636 0.01784 0.01884 0.01942 Eigenvalues --- 0.02296 0.02393 0.02510 0.03102 0.04304 Eigenvalues --- 0.04392 0.04451 0.04829 0.05707 0.06110 Eigenvalues --- 0.07031 0.07529 0.08524 0.08586 0.09798 Eigenvalues --- 0.10384 0.10670 0.10700 0.10814 0.12807 Eigenvalues --- 0.14690 0.15088 0.17148 0.25852 0.26046 Eigenvalues --- 0.26727 0.26842 0.26936 0.27589 0.27933 Eigenvalues --- 0.28047 0.33421 0.35098 0.36670 0.39077 Eigenvalues --- 0.44733 0.50471 0.54522 0.61166 0.75539 Eigenvalues --- 0.76436 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D3 1 0.72385 0.38126 -0.18032 0.17483 0.16195 D28 D32 D17 D6 D18 1 -0.15957 0.15406 -0.15323 0.14386 -0.13843 RFO step: Lambda0=1.369392885D-08 Lambda=-3.48659268D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00372048 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62331 -0.00007 0.00000 -0.00042 -0.00042 2.62289 R2 2.66840 -0.00008 0.00000 0.00008 0.00009 2.66848 R3 2.06346 0.00000 0.00000 0.00009 0.00009 2.06355 R4 2.06306 0.00001 0.00000 -0.00001 -0.00001 2.06305 R5 4.35263 0.00013 0.00000 0.00428 0.00428 4.35691 R6 2.79287 -0.00004 0.00000 -0.00029 -0.00029 2.79258 R7 2.62422 -0.00011 0.00000 -0.00025 -0.00025 2.62397 R8 2.06264 0.00004 0.00000 0.00012 0.00012 2.06276 R9 3.67292 0.00001 0.00000 0.00224 0.00224 3.67516 R10 2.81279 0.00002 0.00000 0.00004 0.00004 2.81283 R11 2.05121 -0.00001 0.00000 -0.00003 -0.00003 2.05118 R12 2.78079 0.00005 0.00000 0.00016 0.00016 2.78095 R13 2.70168 0.00000 0.00000 0.00000 0.00000 2.70168 R14 2.53211 -0.00005 0.00000 -0.00011 -0.00011 2.53200 R15 2.81174 -0.00002 0.00000 -0.00003 -0.00003 2.81171 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04314 -0.00001 0.00000 -0.00001 -0.00001 2.04313 R18 2.53492 -0.00005 0.00000 -0.00001 -0.00001 2.53490 R19 2.03961 -0.00001 0.00000 -0.00004 -0.00004 2.03957 R20 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 A1 2.09081 0.00003 0.00000 0.00028 0.00027 2.09109 A2 2.10146 -0.00002 0.00000 -0.00006 -0.00006 2.10141 A3 2.08294 -0.00001 0.00000 -0.00018 -0.00018 2.08276 A4 2.09234 0.00002 0.00000 0.00031 0.00031 2.09265 A5 1.62486 0.00004 0.00000 0.00000 0.00000 1.62486 A6 2.09858 -0.00004 0.00000 0.00014 0.00014 2.09871 A7 1.82194 -0.00002 0.00000 -0.00037 -0.00037 1.82157 A8 2.03324 0.00000 0.00000 -0.00025 -0.00025 2.03299 A9 1.58766 0.00003 0.00000 -0.00020 -0.00020 1.58746 A10 2.11519 0.00001 0.00000 0.00031 0.00031 2.11550 A11 1.69917 0.00002 0.00000 0.00080 0.00080 1.69997 A12 2.08868 -0.00004 0.00000 -0.00090 -0.00090 2.08778 A13 1.66652 0.00004 0.00000 0.00148 0.00148 1.66799 A14 2.04554 0.00001 0.00000 -0.00002 -0.00002 2.04553 A15 1.58658 0.00000 0.00000 -0.00014 -0.00014 1.58644 A16 2.06054 0.00001 0.00000 -0.00007 -0.00007 2.06048 A17 2.09732 -0.00001 0.00000 -0.00005 -0.00005 2.09726 A18 2.11440 -0.00001 0.00000 0.00013 0.00013 2.11453 A19 1.68609 -0.00011 0.00000 -0.00235 -0.00235 1.68373 A20 1.80434 0.00002 0.00000 -0.00039 -0.00039 1.80395 A21 2.24592 -0.00002 0.00000 -0.00121 -0.00121 2.24471 A22 2.07906 0.00009 0.00000 0.00188 0.00188 2.08094 A23 2.10553 0.00005 0.00000 0.00020 0.00020 2.10573 A24 2.01253 -0.00001 0.00000 -0.00015 -0.00015 2.01238 A25 2.16502 -0.00004 0.00000 -0.00009 -0.00009 2.16493 A26 2.15454 0.00000 0.00000 0.00002 0.00002 2.15455 A27 2.15583 -0.00001 0.00000 -0.00006 -0.00006 2.15577 A28 1.97282 0.00001 0.00000 0.00004 0.00004 1.97286 A29 2.01067 0.00000 0.00000 0.00013 0.00012 2.01079 A30 2.11964 0.00004 0.00000 0.00026 0.00026 2.11989 A31 2.15287 -0.00004 0.00000 -0.00039 -0.00038 2.15249 A32 2.15858 -0.00001 0.00000 -0.00004 -0.00004 2.15855 A33 2.15388 0.00000 0.00000 0.00003 0.00003 2.15391 A34 1.97065 0.00000 0.00000 0.00001 0.00001 1.97066 D1 3.04708 0.00002 0.00000 0.00066 0.00066 3.04775 D2 1.15253 0.00002 0.00000 0.00102 0.00102 1.15354 D3 -0.46939 -0.00004 0.00000 0.00123 0.00123 -0.46816 D4 0.04163 0.00001 0.00000 0.00038 0.00038 0.04201 D5 -1.85293 0.00002 0.00000 0.00074 0.00074 -1.85219 D6 2.80834 -0.00004 0.00000 0.00095 0.00095 2.80929 D7 -0.00375 -0.00001 0.00000 -0.00029 -0.00029 -0.00403 D8 -2.98887 0.00000 0.00000 -0.00035 -0.00035 -2.98922 D9 3.00316 -0.00001 0.00000 0.00000 0.00000 3.00316 D10 0.01803 0.00000 0.00000 -0.00006 -0.00006 0.01797 D11 -1.07401 0.00005 0.00000 -0.00236 -0.00235 -1.07637 D12 1.23677 -0.00002 0.00000 -0.00483 -0.00483 1.23194 D13 3.08096 0.00002 0.00000 -0.00261 -0.00261 3.07836 D14 -0.89144 -0.00004 0.00000 -0.00508 -0.00508 -0.89652 D15 1.02656 0.00002 0.00000 -0.00223 -0.00223 1.02433 D16 -2.94585 -0.00005 0.00000 -0.00470 -0.00470 -2.95055 D17 0.41466 0.00003 0.00000 -0.00373 -0.00372 0.41094 D18 -2.72344 0.00005 0.00000 -0.00256 -0.00256 -2.72600 D19 -3.08957 -0.00002 0.00000 -0.00306 -0.00306 -3.09263 D20 0.05552 0.00000 0.00000 -0.00190 -0.00190 0.05362 D21 -1.22859 -0.00003 0.00000 -0.00362 -0.00362 -1.23221 D22 1.91650 -0.00001 0.00000 -0.00246 -0.00246 1.91404 D23 -2.91574 -0.00001 0.00000 -0.00079 -0.00079 -2.91652 D24 0.06779 -0.00002 0.00000 -0.00074 -0.00074 0.06704 D25 -1.15296 0.00004 0.00000 0.00157 0.00157 -1.15139 D26 1.83056 0.00004 0.00000 0.00162 0.00162 1.83218 D27 0.50982 0.00005 0.00000 0.00171 0.00171 0.51154 D28 -2.78984 0.00004 0.00000 0.00176 0.00176 -2.78808 D29 0.90185 -0.00003 0.00000 -0.00397 -0.00397 0.89788 D30 3.03951 -0.00001 0.00000 -0.00318 -0.00318 3.03634 D31 -1.19399 0.00001 0.00000 -0.00311 -0.00311 -1.19710 D32 2.59567 -0.00006 0.00000 -0.00664 -0.00664 2.58903 D33 -0.53096 -0.00004 0.00000 -0.00419 -0.00419 -0.53515 D34 -0.27309 0.00000 0.00000 -0.00430 -0.00430 -0.27739 D35 2.88347 0.00002 0.00000 -0.00185 -0.00185 2.88162 D36 -1.95972 -0.00004 0.00000 -0.00589 -0.00589 -1.96562 D37 1.19683 -0.00002 0.00000 -0.00344 -0.00344 1.19339 D38 0.11072 0.00000 0.00000 0.00364 0.00364 0.11437 D39 -1.86197 0.00009 0.00000 0.00690 0.00690 -1.85507 D40 0.02547 0.00001 0.00000 0.00182 0.00182 0.02728 D41 -3.11285 0.00001 0.00000 0.00166 0.00166 -3.11118 D42 -3.13245 -0.00001 0.00000 -0.00085 -0.00085 -3.13331 D43 0.01242 -0.00001 0.00000 -0.00101 -0.00101 0.01141 D44 0.06958 0.00000 0.00000 0.00497 0.00497 0.07455 D45 -3.07558 -0.00003 0.00000 0.00378 0.00378 -3.07180 D46 -3.05648 0.00002 0.00000 0.00751 0.00751 -3.04897 D47 0.08155 -0.00001 0.00000 0.00632 0.00632 0.08787 D48 3.13616 -0.00001 0.00000 -0.00020 -0.00020 3.13596 D49 0.00815 -0.00001 0.00000 -0.00049 -0.00049 0.00767 D50 -0.00165 0.00001 0.00000 0.00106 0.00106 -0.00059 D51 -3.12965 0.00001 0.00000 0.00077 0.00077 -3.12889 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014943 0.001800 NO RMS Displacement 0.003720 0.001200 NO Predicted change in Energy=-1.736556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560321 -0.533870 1.691514 2 6 0 -0.251212 0.718519 1.179218 3 6 0 0.752327 -1.531534 -0.054387 4 6 0 -0.048946 -1.693111 1.068069 5 1 0 -1.295042 -0.637229 2.492721 6 1 0 -0.397117 -2.674984 1.372833 7 1 0 1.003463 -2.377697 -0.696610 8 1 0 -0.715192 1.610323 1.604970 9 16 0 -1.416338 0.344840 -0.774891 10 8 0 -0.610988 -0.798871 -1.232042 11 8 0 -2.782378 0.362475 -0.353501 12 6 0 1.574074 -0.299065 -0.200469 13 6 0 2.752382 -0.335246 -0.837293 14 1 0 3.156204 -1.228384 -1.292735 15 1 0 3.398681 0.524604 -0.946397 16 6 0 1.001050 0.924769 0.422185 17 6 0 1.566557 2.136958 0.321242 18 1 0 2.482131 2.327208 -0.217654 19 1 0 1.158144 3.023477 0.781818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387975 0.000000 3 C 2.401364 2.755288 0.000000 4 C 1.412100 2.422648 1.388543 0.000000 5 H 1.091985 2.157064 3.388106 2.167320 0.000000 6 H 2.170843 3.402152 2.160012 1.085439 2.492562 7 H 3.398272 3.831383 1.091564 2.165714 4.299325 8 H 2.151520 1.091721 3.844261 3.412451 2.485119 9 S 2.754641 2.305579 2.956859 3.069122 3.414156 10 O 2.935978 2.871599 1.944812 2.531021 3.790504 11 O 3.150089 2.980402 4.021303 3.703775 3.363415 12 C 2.861883 2.504133 1.488486 2.487317 3.949615 13 C 4.172327 3.768065 2.458509 3.649882 5.249936 14 H 4.816705 4.638046 2.721035 4.007787 5.873052 15 H 4.873668 4.228187 3.467936 4.567545 5.933669 16 C 2.485297 1.477768 2.514440 2.893605 3.463957 17 C 3.678937 2.460158 3.776494 4.223391 4.538743 18 H 4.592081 3.465588 4.231876 4.921626 5.513716 19 H 4.054058 2.730758 4.648877 4.877008 4.727164 6 7 8 9 10 6 H 0.000000 7 H 2.516465 0.000000 8 H 4.303360 4.914809 0.000000 9 S 3.843288 3.643319 2.785102 0.000000 10 O 3.217283 2.320740 3.723400 1.471614 0.000000 11 O 4.230349 4.686029 3.109018 1.429667 2.614478 12 C 3.464948 2.211892 3.485127 3.112417 2.467477 13 C 4.503151 2.692603 4.666257 4.224291 3.418044 14 H 4.671616 2.512086 5.607375 4.863264 3.792084 15 H 5.479441 3.771314 4.961069 4.821425 4.232094 16 C 3.977037 3.486831 2.194186 2.759180 2.882024 17 C 5.302513 4.662103 2.670521 3.648405 3.971584 18 H 5.986789 4.954996 3.749501 4.408895 4.513173 19 H 5.936378 5.601996 2.486759 4.028200 4.668597 11 12 13 14 15 11 O 0.000000 12 C 4.409051 0.000000 13 C 5.599503 1.339874 0.000000 14 H 6.219305 2.135373 1.080831 0.000000 15 H 6.211546 2.136359 1.081179 1.803250 0.000000 16 C 3.902844 1.487892 2.498216 3.495956 2.789585 17 C 4.745240 2.491274 2.976605 4.056775 2.750140 18 H 5.620827 2.778879 2.746935 3.775236 2.149537 19 H 4.888517 3.489580 4.055137 5.135595 3.775062 16 17 18 19 16 C 0.000000 17 C 1.341414 0.000000 18 H 2.137717 1.079296 0.000000 19 H 2.135085 1.079281 1.799077 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 -0.571533 -0.380173 1.728951 2 6 0 -0.205304 0.818964 1.133619 3 6 0 0.681216 -1.554073 0.049925 4 6 0 -0.120369 -1.601697 1.182729 5 1 0 -1.305707 -0.394329 2.537171 6 1 0 -0.513762 -2.543110 1.553084 7 1 0 0.887457 -2.452186 -0.535197 8 1 0 -0.623194 1.758534 1.500267 9 16 0 -1.398481 0.373452 -0.788241 10 8 0 -0.651971 -0.835835 -1.170337 11 8 0 -2.759598 0.485334 -0.365405 12 6 0 1.560649 -0.375380 -0.180014 13 6 0 2.732105 -0.510926 -0.816082 14 1 0 3.089671 -1.450875 -1.212109 15 1 0 3.418521 0.307384 -0.983866 16 6 0 1.051023 0.913459 0.361278 17 6 0 1.673803 2.087379 0.178394 18 1 0 2.594340 2.196757 -0.374353 19 1 0 1.311362 3.021296 0.579996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588420 0.9421731 0.8588523 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 347.7537259989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001416 -0.000279 -0.000470 Ang= -0.17 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) = 0.644075605379E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0002 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 -0.000012024 0.000101316 0.000015134 2 6 -0.000025666 -0.000014613 0.000079854 3 6 0.000019604 -0.000068500 0.000190049 4 6 0.000091802 -0.000013171 -0.000181334 5 1 0.000004917 0.000001519 -0.000004340 6 1 -0.000001331 0.000001739 -0.000004577 7 1 -0.000060513 0.000034162 -0.000024453 8 1 -0.000010374 -0.000002337 -0.000004321 9 16 0.000133109 -0.000213904 -0.000054392 10 8 -0.000137626 0.000154157 0.000022739 11 8 -0.000004271 0.000006944 -0.000010197 12 6 -0.000023129 -0.000033444 -0.000024837 13 6 0.000007495 0.000004689 -0.000007024 14 1 -0.000001129 0.000000252 -0.000000330 15 1 -0.000001197 -0.000002216 0.000001396 16 6 0.000016812 0.000045171 -0.000003858 17 6 0.000002850 -0.000001751 0.000010582 18 1 0.000001356 -0.000001843 -0.000000244 19 1 -0.000000686 0.000001832 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213904 RMS 0.000062253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200478 RMS 0.000029755 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03112 0.00209 0.00492 0.00982 0.01235 Eigenvalues --- 0.01490 0.01644 0.01789 0.01883 0.01942 Eigenvalues --- 0.02302 0.02392 0.02557 0.03163 0.04315 Eigenvalues --- 0.04391 0.04452 0.04841 0.05711 0.06116 Eigenvalues --- 0.07060 0.07526 0.08524 0.08586 0.09799 Eigenvalues --- 0.10388 0.10670 0.10700 0.10814 0.12809 Eigenvalues --- 0.14685 0.15087 0.17146 0.25851 0.26048 Eigenvalues --- 0.26728 0.26842 0.26936 0.27589 0.27933 Eigenvalues --- 0.28047 0.33436 0.35118 0.36724 0.39095 Eigenvalues --- 0.44735 0.50471 0.54523 0.61170 0.75539 Eigenvalues --- 0.76438 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D17 D3 1 0.72181 0.39726 -0.17300 -0.17063 0.16695 D33 D18 D28 D6 D32 1 0.15519 -0.15353 -0.15210 0.14832 0.12543 RFO step: Lambda0=2.092052645D-07 Lambda=-4.72994344D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061331 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62289 -0.00007 0.00000 0.00009 0.00009 2.62299 R2 2.66848 0.00007 0.00000 -0.00004 -0.00004 2.66845 R3 2.06355 -0.00001 0.00000 -0.00004 -0.00004 2.06351 R4 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06303 R5 4.35691 0.00002 0.00000 -0.00075 -0.00075 4.35617 R6 2.79258 0.00002 0.00000 0.00011 0.00011 2.79269 R7 2.62397 -0.00015 0.00000 -0.00003 -0.00003 2.62394 R8 2.06276 -0.00003 0.00000 -0.00005 -0.00005 2.06270 R9 3.67516 0.00002 0.00000 -0.00199 -0.00199 3.67317 R10 2.81283 0.00000 0.00000 0.00009 0.00009 2.81292 R11 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.78095 -0.00020 0.00000 -0.00022 -0.00022 2.78073 R13 2.70168 0.00000 0.00000 0.00002 0.00002 2.70170 R14 2.53200 0.00001 0.00000 -0.00001 -0.00001 2.53198 R15 2.81171 0.00003 0.00000 0.00014 0.00014 2.81185 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R18 2.53490 0.00000 0.00000 -0.00003 -0.00003 2.53487 R19 2.03957 0.00000 0.00000 0.00001 0.00001 2.03958 R20 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 A1 2.09109 -0.00001 0.00000 -0.00006 -0.00006 2.09103 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A3 2.08276 0.00000 0.00000 0.00004 0.00004 2.08280 A4 2.09265 0.00000 0.00000 0.00004 0.00004 2.09269 A5 1.62486 -0.00004 0.00000 -0.00013 -0.00013 1.62474 A6 2.09871 0.00000 0.00000 -0.00024 -0.00024 2.09848 A7 1.82157 0.00003 0.00000 0.00017 0.00017 1.82174 A8 2.03299 0.00000 0.00000 0.00009 0.00009 2.03309 A9 1.58746 -0.00001 0.00000 0.00024 0.00024 1.58770 A10 2.11550 0.00000 0.00000 0.00009 0.00009 2.11559 A11 1.69997 -0.00001 0.00000 0.00023 0.00023 1.70020 A12 2.08778 0.00001 0.00000 -0.00014 -0.00014 2.08764 A13 1.66799 -0.00002 0.00000 -0.00111 -0.00111 1.66688 A14 2.04553 0.00000 0.00000 0.00017 0.00017 2.04570 A15 1.58644 0.00001 0.00000 0.00047 0.00047 1.58690 A16 2.06048 0.00002 0.00000 0.00006 0.00006 2.06053 A17 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A18 2.11453 -0.00001 0.00000 -0.00004 -0.00004 2.11449 A19 1.68373 0.00004 0.00000 0.00051 0.00051 1.68424 A20 1.80395 0.00000 0.00000 0.00007 0.00007 1.80402 A21 2.24471 -0.00001 0.00000 0.00019 0.00019 2.24490 A22 2.08094 0.00000 0.00000 -0.00028 -0.00028 2.08066 A23 2.10573 0.00000 0.00000 0.00004 0.00004 2.10577 A24 2.01238 0.00000 0.00000 -0.00002 -0.00002 2.01235 A25 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16492 A26 2.15455 0.00000 0.00000 -0.00002 -0.00002 2.15454 A27 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A28 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A29 2.01079 -0.00002 0.00000 -0.00005 -0.00005 2.01074 A30 2.11989 0.00001 0.00000 0.00002 0.00002 2.11992 A31 2.15249 0.00001 0.00000 0.00003 0.00003 2.15252 A32 2.15855 0.00000 0.00000 -0.00002 -0.00002 2.15853 A33 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A34 1.97066 0.00000 0.00000 0.00001 0.00001 1.97068 D1 3.04775 -0.00002 0.00000 -0.00049 -0.00049 3.04726 D2 1.15354 -0.00003 0.00000 -0.00061 -0.00061 1.15293 D3 -0.46816 0.00000 0.00000 -0.00080 -0.00080 -0.46895 D4 0.04201 -0.00001 0.00000 -0.00034 -0.00034 0.04167 D5 -1.85219 -0.00002 0.00000 -0.00047 -0.00047 -1.85266 D6 2.80929 0.00001 0.00000 -0.00065 -0.00065 2.80864 D7 -0.00403 0.00000 0.00000 0.00011 0.00011 -0.00392 D8 -2.98922 0.00001 0.00000 0.00013 0.00013 -2.98909 D9 3.00316 -0.00001 0.00000 -0.00003 -0.00003 3.00313 D10 0.01797 0.00000 0.00000 -0.00001 -0.00001 0.01796 D11 -1.07637 0.00000 0.00000 0.00021 0.00021 -1.07616 D12 1.23194 0.00001 0.00000 0.00065 0.00065 1.23259 D13 3.07836 0.00000 0.00000 0.00018 0.00018 3.07854 D14 -0.89652 0.00001 0.00000 0.00062 0.00062 -0.89590 D15 1.02433 0.00000 0.00000 -0.00002 -0.00002 1.02431 D16 -2.95055 0.00001 0.00000 0.00042 0.00042 -2.95012 D17 0.41094 0.00000 0.00000 0.00097 0.00097 0.41191 D18 -2.72600 -0.00001 0.00000 0.00111 0.00111 -2.72489 D19 -3.09263 0.00001 0.00000 0.00067 0.00067 -3.09196 D20 0.05362 0.00001 0.00000 0.00080 0.00080 0.05442 D21 -1.23221 0.00004 0.00000 0.00100 0.00100 -1.23121 D22 1.91404 0.00004 0.00000 0.00113 0.00113 1.91517 D23 -2.91652 0.00003 0.00000 0.00085 0.00085 -2.91567 D24 0.06704 0.00002 0.00000 0.00083 0.00083 0.06788 D25 -1.15139 -0.00001 0.00000 -0.00031 -0.00031 -1.15170 D26 1.83218 -0.00001 0.00000 -0.00033 -0.00033 1.83185 D27 0.51154 -0.00001 0.00000 0.00034 0.00034 0.51188 D28 -2.78808 -0.00001 0.00000 0.00032 0.00032 -2.78776 D29 0.89788 0.00000 0.00000 0.00019 0.00019 0.89806 D30 3.03634 -0.00001 0.00000 0.00008 0.00008 3.03642 D31 -1.19710 -0.00001 0.00000 0.00023 0.00023 -1.19687 D32 2.58903 0.00001 0.00000 -0.00006 -0.00006 2.58896 D33 -0.53515 0.00001 0.00000 -0.00009 -0.00009 -0.53524 D34 -0.27739 -0.00002 0.00000 -0.00054 -0.00054 -0.27793 D35 2.88162 -0.00003 0.00000 -0.00057 -0.00057 2.88105 D36 -1.96562 0.00000 0.00000 0.00046 0.00046 -1.96516 D37 1.19339 0.00000 0.00000 0.00043 0.00043 1.19382 D38 0.11437 0.00001 0.00000 -0.00017 -0.00017 0.11420 D39 -1.85507 -0.00002 0.00000 -0.00081 -0.00081 -1.85588 D40 0.02728 0.00000 0.00000 -0.00006 -0.00006 0.02723 D41 -3.11118 0.00000 0.00000 -0.00006 -0.00006 -3.11124 D42 -3.13331 0.00000 0.00000 -0.00003 -0.00003 -3.13334 D43 0.01141 0.00000 0.00000 -0.00003 -0.00003 0.01138 D44 0.07455 0.00000 0.00000 -0.00053 -0.00053 0.07402 D45 -3.07180 0.00000 0.00000 -0.00066 -0.00066 -3.07246 D46 -3.04897 -0.00001 0.00000 -0.00055 -0.00055 -3.04952 D47 0.08787 0.00000 0.00000 -0.00069 -0.00069 0.08718 D48 3.13596 0.00000 0.00000 -0.00010 -0.00010 3.13586 D49 0.00767 0.00000 0.00000 -0.00011 -0.00011 0.00756 D50 -0.00059 0.00000 0.00000 0.00004 0.00004 -0.00055 D51 -3.12889 0.00000 0.00000 0.00004 0.00004 -3.12885 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002171 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-1.318939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560262 -0.533569 1.691586 2 6 0 -0.251527 0.718792 1.178861 3 6 0 0.752075 -1.531372 -0.054484 4 6 0 -0.048884 -1.692814 1.068197 5 1 0 -1.294770 -0.636869 2.492969 6 1 0 -0.396859 -2.674682 1.373206 7 1 0 1.002544 -2.377413 -0.697081 8 1 0 -0.715825 1.610598 1.604229 9 16 0 -1.415978 0.343712 -0.774915 10 8 0 -0.610724 -0.800019 -1.231807 11 8 0 -2.782166 0.361821 -0.353988 12 6 0 1.573931 -0.298926 -0.200635 13 6 0 2.752122 -0.335112 -0.837660 14 1 0 3.155832 -1.228254 -1.293197 15 1 0 3.398424 0.524719 -0.946847 16 6 0 1.001054 0.924967 0.422217 17 6 0 1.566984 2.136993 0.321904 18 1 0 2.482817 2.327120 -0.216604 19 1 0 1.158692 3.023488 0.782643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388024 0.000000 3 C 2.401374 2.755284 0.000000 4 C 1.412081 2.422634 1.388528 0.000000 5 H 1.091965 2.157094 3.388100 2.167308 0.000000 6 H 2.170814 3.402140 2.159978 1.085441 2.492548 7 H 3.398213 3.831231 1.091536 2.165729 4.299251 8 H 2.151577 1.091710 3.844222 3.412430 2.485185 9 S 2.754179 2.305184 2.955574 3.068135 3.413986 10 O 2.935945 2.871782 1.943756 2.530369 3.790580 11 O 3.150072 2.980133 4.020541 3.703373 3.363762 12 C 2.861877 2.504207 1.488534 2.487245 3.949576 13 C 4.172332 3.768152 2.458575 3.649833 5.249902 14 H 4.816728 4.638119 2.721091 4.007768 5.873044 15 H 4.873654 4.228291 3.467995 4.567471 5.933607 16 C 2.485222 1.477828 2.514525 2.893517 3.463835 17 C 3.678737 2.460214 3.776593 4.223199 4.538444 18 H 4.591847 3.465642 4.231987 4.921392 5.513364 19 H 4.053842 2.730811 4.648965 4.876811 4.726828 6 7 8 9 10 6 H 0.000000 7 H 2.516502 0.000000 8 H 4.303341 4.914576 0.000000 9 S 3.842360 3.641405 2.784878 0.000000 10 O 3.216550 2.318779 3.723604 1.471498 0.000000 11 O 4.230040 4.684565 3.108669 1.429677 2.614499 12 C 3.464854 2.212024 3.485226 3.111646 2.467211 13 C 4.503065 2.692912 4.666398 4.223482 3.417634 14 H 4.671560 2.512483 5.607485 4.862216 3.791318 15 H 5.479324 3.771604 4.961268 4.820871 4.231950 16 C 3.976935 3.486910 2.194292 2.759172 2.882568 17 C 5.302277 4.662272 2.670706 3.649238 3.972716 18 H 5.986490 4.955269 3.749687 4.409787 4.514380 19 H 5.936131 5.602115 2.486981 4.029406 4.669909 11 12 13 14 15 11 O 0.000000 12 C 4.408593 0.000000 13 C 5.598929 1.339867 0.000000 14 H 6.218543 2.135357 1.080832 0.000000 15 H 6.211097 2.136352 1.081175 1.803254 0.000000 16 C 3.902869 1.487967 2.498265 3.496008 2.789609 17 C 4.745859 2.491344 2.976650 4.056831 2.750151 18 H 5.621505 2.778929 2.746947 3.775273 2.149474 19 H 4.889454 3.489655 4.055194 5.135659 3.775101 16 17 18 19 16 C 0.000000 17 C 1.341398 0.000000 18 H 2.137697 1.079300 0.000000 19 H 2.135076 1.079285 1.799092 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 -0.571716 -0.377070 1.729509 2 6 0 -0.205169 0.821049 1.132213 3 6 0 0.679995 -1.553988 0.051808 4 6 0 -0.121278 -1.599558 1.184899 5 1 0 -1.305668 -0.389700 2.537929 6 1 0 -0.515021 -2.540253 1.556707 7 1 0 0.885034 -2.452841 -0.532548 8 1 0 -0.622820 1.761327 1.497283 9 16 0 -1.398033 0.372376 -0.788631 10 8 0 -0.652336 -0.837836 -1.168933 11 8 0 -2.759204 0.486049 -0.366411 12 6 0 1.560225 -0.376142 -0.179722 13 6 0 2.731471 -0.513203 -0.815834 14 1 0 3.088365 -1.453873 -1.210758 15 1 0 3.418368 0.304462 -0.984756 16 6 0 1.051518 0.913753 0.360124 17 6 0 1.675404 2.086932 0.176367 18 1 0 2.596250 2.194951 -0.376139 19 1 0 1.313640 3.021556 0.576944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589214 0.9422739 0.8589675 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 347.7631363442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000712 0.000009 0.000234 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062811659E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0002 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 0.000004926 0.000015171 -0.000000022 2 6 0.000000605 -0.000015176 0.000002032 3 6 0.000002950 -0.000005828 0.000020715 4 6 0.000012287 -0.000002885 -0.000014437 5 1 -0.000000720 0.000000170 -0.000000007 6 1 0.000000339 0.000000388 -0.000000329 7 1 -0.000002192 0.000000979 -0.000001609 8 1 -0.000001665 -0.000000409 -0.000001388 9 16 -0.000002666 -0.000005703 -0.000018357 10 8 -0.000006260 0.000015671 0.000010934 11 8 0.000001593 -0.000001036 0.000000578 12 6 -0.000011838 -0.000002469 0.000001501 13 6 -0.000001369 0.000000316 -0.000003036 14 1 -0.000000022 -0.000000114 -0.000000170 15 1 0.000000132 0.000000086 0.000000323 16 6 0.000001067 0.000002193 -0.000001038 17 6 0.000002891 -0.000001387 0.000004268 18 1 -0.000000025 0.000000002 0.000000190 19 1 -0.000000035 0.000000032 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020715 RMS 0.000006384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017627 RMS 0.000003386 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02969 0.00176 0.00464 0.00982 0.01150 Eigenvalues --- 0.01515 0.01638 0.01790 0.01884 0.01942 Eigenvalues --- 0.02275 0.02393 0.02568 0.03169 0.04324 Eigenvalues --- 0.04393 0.04456 0.04935 0.05738 0.06120 Eigenvalues --- 0.07069 0.07525 0.08524 0.08586 0.09803 Eigenvalues --- 0.10386 0.10670 0.10700 0.10814 0.12814 Eigenvalues --- 0.14684 0.15089 0.17141 0.25851 0.26048 Eigenvalues --- 0.26727 0.26842 0.26935 0.27589 0.27933 Eigenvalues --- 0.28047 0.33422 0.35095 0.36639 0.39087 Eigenvalues --- 0.44734 0.50471 0.54516 0.61060 0.75539 Eigenvalues --- 0.76435 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D17 D3 1 0.73543 0.37834 -0.17488 -0.16607 0.16178 D33 D28 D6 D18 D32 1 0.15707 -0.15198 0.14522 -0.14298 0.12334 RFO step: Lambda0=2.287469643D-09 Lambda=-3.57866183D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073463 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 -0.00001 0.00000 -0.00001 -0.00001 2.62298 R2 2.66845 0.00000 0.00000 0.00000 0.00000 2.66844 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R5 4.35617 0.00001 0.00000 -0.00030 -0.00030 4.35587 R6 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R7 2.62394 -0.00002 0.00000 -0.00002 -0.00002 2.62392 R8 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R9 3.67317 0.00000 0.00000 0.00015 0.00015 3.67332 R10 2.81292 -0.00001 0.00000 -0.00003 -0.00003 2.81289 R11 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.78073 -0.00001 0.00000 -0.00001 -0.00001 2.78072 R13 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R14 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R15 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53487 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09103 0.00000 0.00000 -0.00001 -0.00001 2.09102 A2 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A3 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A4 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09268 A5 1.62474 0.00000 0.00000 0.00018 0.00018 1.62492 A6 2.09848 0.00000 0.00000 -0.00009 -0.00009 2.09839 A7 1.82174 0.00000 0.00000 -0.00021 -0.00021 1.82153 A8 2.03309 0.00000 0.00000 0.00003 0.00003 2.03311 A9 1.58770 0.00000 0.00000 0.00022 0.00022 1.58792 A10 2.11559 0.00000 0.00000 -0.00002 -0.00002 2.11557 A11 1.70020 0.00000 0.00000 -0.00004 -0.00004 1.70016 A12 2.08764 0.00000 0.00000 0.00010 0.00010 2.08774 A13 1.66688 0.00000 0.00000 0.00010 0.00010 1.66698 A14 2.04570 0.00000 0.00000 -0.00002 -0.00002 2.04567 A15 1.58690 0.00000 0.00000 -0.00027 -0.00027 1.58663 A16 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A17 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A18 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A19 1.68424 -0.00001 0.00000 -0.00009 -0.00009 1.68415 A20 1.80402 0.00000 0.00000 -0.00004 -0.00004 1.80397 A21 2.24490 0.00000 0.00000 0.00001 0.00001 2.24491 A22 2.08066 0.00001 0.00000 0.00014 0.00014 2.08080 A23 2.10577 0.00000 0.00000 -0.00002 -0.00002 2.10576 A24 2.01235 0.00000 0.00000 0.00005 0.00005 2.01240 A25 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16489 A26 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A29 2.01074 0.00000 0.00000 -0.00002 -0.00002 2.01072 A30 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A31 2.15252 0.00000 0.00000 0.00003 0.00003 2.15254 A32 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A33 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04726 0.00000 0.00000 0.00001 0.00001 3.04727 D2 1.15293 0.00000 0.00000 0.00014 0.00014 1.15307 D3 -0.46895 0.00000 0.00000 -0.00021 -0.00021 -0.46916 D4 0.04167 0.00000 0.00000 0.00001 0.00001 0.04168 D5 -1.85266 0.00000 0.00000 0.00014 0.00014 -1.85252 D6 2.80864 0.00000 0.00000 -0.00021 -0.00021 2.80843 D7 -0.00392 0.00000 0.00000 -0.00018 -0.00018 -0.00410 D8 -2.98909 0.00000 0.00000 -0.00015 -0.00015 -2.98924 D9 3.00313 0.00000 0.00000 -0.00018 -0.00018 3.00294 D10 0.01796 0.00000 0.00000 -0.00015 -0.00015 0.01781 D11 -1.07616 0.00000 0.00000 0.00027 0.00027 -1.07589 D12 1.23259 0.00000 0.00000 0.00023 0.00023 1.23283 D13 3.07854 0.00000 0.00000 0.00027 0.00027 3.07880 D14 -0.89590 0.00000 0.00000 0.00023 0.00023 -0.89567 D15 1.02431 0.00000 0.00000 0.00021 0.00021 1.02452 D16 -2.95012 0.00000 0.00000 0.00017 0.00017 -2.94996 D17 0.41191 0.00000 0.00000 0.00088 0.00088 0.41279 D18 -2.72489 0.00000 0.00000 0.00105 0.00105 -2.72385 D19 -3.09196 0.00000 0.00000 0.00067 0.00067 -3.09129 D20 0.05442 0.00000 0.00000 0.00083 0.00083 0.05525 D21 -1.23121 0.00000 0.00000 0.00055 0.00055 -1.23067 D22 1.91517 0.00000 0.00000 0.00071 0.00071 1.91588 D23 -2.91567 0.00000 0.00000 0.00014 0.00014 -2.91553 D24 0.06788 0.00000 0.00000 0.00011 0.00011 0.06798 D25 -1.15170 0.00000 0.00000 0.00023 0.00023 -1.15147 D26 1.83185 0.00000 0.00000 0.00020 0.00020 1.83205 D27 0.51188 0.00000 0.00000 -0.00009 -0.00009 0.51179 D28 -2.78776 0.00000 0.00000 -0.00012 -0.00012 -2.78788 D29 0.89806 0.00000 0.00000 0.00029 0.00029 0.89835 D30 3.03642 0.00000 0.00000 0.00028 0.00028 3.03670 D31 -1.19687 0.00000 0.00000 0.00023 0.00023 -1.19664 D32 2.58896 0.00000 0.00000 0.00093 0.00093 2.58989 D33 -0.53524 0.00000 0.00000 0.00077 0.00077 -0.53448 D34 -0.27793 0.00000 0.00000 0.00071 0.00071 -0.27722 D35 2.88105 0.00000 0.00000 0.00055 0.00055 2.88160 D36 -1.96516 0.00000 0.00000 0.00074 0.00074 -1.96442 D37 1.19382 0.00000 0.00000 0.00058 0.00058 1.19440 D38 0.11420 0.00000 0.00000 -0.00036 -0.00036 0.11384 D39 -1.85588 0.00000 0.00000 -0.00022 -0.00022 -1.85610 D40 0.02723 0.00000 0.00000 -0.00014 -0.00014 0.02708 D41 -3.11124 0.00000 0.00000 -0.00016 -0.00016 -3.11140 D42 -3.13334 0.00000 0.00000 0.00004 0.00004 -3.13330 D43 0.01138 0.00000 0.00000 0.00002 0.00002 0.01140 D44 0.07402 0.00000 0.00000 -0.00111 -0.00111 0.07291 D45 -3.07246 0.00000 0.00000 -0.00128 -0.00128 -3.07374 D46 -3.04952 0.00000 0.00000 -0.00128 -0.00128 -3.05080 D47 0.08718 0.00000 0.00000 -0.00145 -0.00145 0.08573 D48 3.13586 0.00000 0.00000 -0.00015 -0.00015 3.13570 D49 0.00756 0.00000 0.00000 -0.00016 -0.00016 0.00740 D50 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D51 -3.12885 0.00000 0.00000 0.00002 0.00002 -3.12883 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002762 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-1.674941D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560472 -0.533380 1.691522 2 6 0 -0.251831 0.718862 1.178461 3 6 0 0.752335 -1.531506 -0.053983 4 6 0 -0.048705 -1.692733 1.068656 5 1 0 -1.295179 -0.636554 2.492742 6 1 0 -0.396470 -2.674574 1.373992 7 1 0 1.002995 -2.377722 -0.696281 8 1 0 -0.716414 1.610721 1.603414 9 16 0 -1.415773 0.343443 -0.775366 10 8 0 -0.610528 -0.800550 -1.231611 11 8 0 -2.782046 0.361868 -0.354721 12 6 0 1.573827 -0.298901 -0.200701 13 6 0 2.751590 -0.334870 -0.838541 14 1 0 3.155215 -1.227970 -1.294235 15 1 0 3.397587 0.525117 -0.948309 16 6 0 1.001075 0.924952 0.422330 17 6 0 1.567449 2.136830 0.322772 18 1 0 2.483599 2.326877 -0.215224 19 1 0 1.159224 3.023272 0.783674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.401355 2.755254 0.000000 4 C 1.412078 2.422624 1.388516 0.000000 5 H 1.091967 2.157096 3.388076 2.167309 0.000000 6 H 2.170814 3.402140 2.159970 1.085441 2.492550 7 H 3.398180 3.831198 1.091539 2.165707 4.299202 8 H 2.151570 1.091712 3.844188 3.412420 2.485180 9 S 2.754250 2.305025 2.955760 3.068436 3.414011 10 O 2.935745 2.871537 1.943837 2.530389 3.790310 11 O 3.150234 2.979946 4.020841 3.703854 3.363877 12 C 2.861943 2.504188 1.488519 2.487296 3.949663 13 C 4.172574 3.768181 2.458554 3.650047 5.250219 14 H 4.817004 4.638140 2.721064 4.008037 5.873412 15 H 4.873947 4.228350 3.467979 4.567706 5.934001 16 C 2.485158 1.477830 2.514545 2.893449 3.463768 17 C 3.678525 2.460207 3.776645 4.223014 4.538179 18 H 4.591636 3.465639 4.232067 4.921197 5.513091 19 H 4.053556 2.730794 4.649003 4.876577 4.726450 6 7 8 9 10 6 H 0.000000 7 H 2.516477 0.000000 8 H 4.303342 4.914534 0.000000 9 S 3.842804 3.641625 2.784546 0.000000 10 O 3.216668 2.318946 3.723280 1.471495 0.000000 11 O 4.230768 4.684928 3.108177 1.429680 2.614506 12 C 3.464902 2.212000 3.485211 3.111358 2.466948 13 C 4.503309 2.692780 4.666425 4.222678 3.416899 14 H 4.671891 2.512275 5.607500 4.861326 3.790439 15 H 5.479596 3.771480 4.961334 4.819891 4.231151 16 C 3.976856 3.486969 2.194312 2.759308 2.882732 17 C 5.302042 4.662430 2.670743 3.649898 3.973398 18 H 5.986227 4.955487 3.749721 4.410541 4.515248 19 H 5.935832 5.602268 2.487024 4.030223 4.670654 11 12 13 14 15 11 O 0.000000 12 C 4.408397 0.000000 13 C 5.598272 1.339873 0.000000 14 H 6.217824 2.135363 1.080832 0.000000 15 H 6.210222 2.136358 1.081175 1.803254 0.000000 16 C 3.902931 1.487962 2.498250 3.495996 2.789587 17 C 4.746324 2.491355 2.976598 4.056795 2.750031 18 H 5.622076 2.778958 2.746860 3.775218 2.149215 19 H 4.890053 3.489659 4.055160 5.135635 3.775025 16 17 18 19 16 C 0.000000 17 C 1.341394 0.000000 18 H 2.137697 1.079300 0.000000 19 H 2.135070 1.079286 1.799093 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 -0.571825 -0.376216 1.729690 2 6 0 -0.205274 0.821541 1.131678 3 6 0 0.679991 -1.554107 0.052778 4 6 0 -0.121235 -1.599017 1.185914 5 1 0 -1.305883 -0.388381 2.538024 6 1 0 -0.514859 -2.539508 1.558363 7 1 0 0.885022 -2.453323 -0.531030 8 1 0 -0.623034 1.762023 1.496105 9 16 0 -1.397920 0.372114 -0.788933 10 8 0 -0.652457 -0.838531 -1.168302 11 8 0 -2.759099 0.486404 -0.366900 12 6 0 1.560004 -0.376316 -0.179766 13 6 0 2.730740 -0.513548 -0.816794 14 1 0 3.087371 -1.454349 -1.211643 15 1 0 3.417435 0.304101 -0.986618 16 6 0 1.051665 0.913776 0.359942 17 6 0 1.676140 2.086692 0.176537 18 1 0 2.597257 2.194358 -0.375585 19 1 0 1.314619 3.021439 0.577049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587302 0.9422691 0.8590341 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 347.7633730378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000015 0.000060 Ang= 0.02 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) = 0.644061663422E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0002 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 -0.000001490 0.000005785 0.000005645 2 6 0.000000150 0.000002044 0.000007595 3 6 -0.000001930 -0.000003956 0.000012316 4 6 0.000007221 -0.000002334 -0.000010763 5 1 -0.000000324 0.000000070 -0.000000714 6 1 -0.000000256 -0.000000052 -0.000000483 7 1 -0.000002845 0.000001322 -0.000000765 8 1 0.000001763 0.000002072 0.000001958 9 16 0.000004511 -0.000017034 -0.000008459 10 8 -0.000012239 0.000012791 -0.000006245 11 8 -0.000001278 -0.000001340 -0.000000237 12 6 0.000003994 -0.000001467 0.000000592 13 6 0.000001130 -0.000000063 -0.000000655 14 1 -0.000000008 0.000000064 0.000000095 15 1 0.000000055 -0.000000116 -0.000000032 16 6 0.000001286 0.000001056 -0.000000627 17 6 0.000000021 0.000001040 0.000000752 18 1 0.000000113 0.000000024 -0.000000009 19 1 0.000000126 0.000000093 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017034 RMS 0.000004701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013476 RMS 0.000002482 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03004 0.00183 0.00442 0.00980 0.01122 Eigenvalues --- 0.01512 0.01636 0.01790 0.01883 0.01942 Eigenvalues --- 0.02283 0.02393 0.02568 0.03175 0.04322 Eigenvalues --- 0.04393 0.04455 0.04922 0.05749 0.06120 Eigenvalues --- 0.07070 0.07525 0.08524 0.08586 0.09806 Eigenvalues --- 0.10387 0.10670 0.10700 0.10814 0.12815 Eigenvalues --- 0.14685 0.15089 0.17139 0.25851 0.26047 Eigenvalues --- 0.26727 0.26842 0.26935 0.27589 0.27933 Eigenvalues --- 0.28046 0.33408 0.35086 0.36605 0.39081 Eigenvalues --- 0.44733 0.50470 0.54513 0.61046 0.75539 Eigenvalues --- 0.76436 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D3 1 0.74261 0.37182 -0.17700 0.17475 0.15536 D28 D17 D32 D6 R12 1 -0.15369 -0.14429 0.13830 0.13826 -0.12299 RFO step: Lambda0=4.145974439D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014302 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 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R2 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 4.35587 0.00001 0.00000 0.00000 0.00000 4.35587 R6 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R7 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R8 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R9 3.67332 0.00001 0.00000 -0.00024 -0.00024 3.67308 R10 2.81289 0.00000 0.00000 0.00002 0.00002 2.81291 R11 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.78072 -0.00001 0.00000 0.00000 0.00000 2.78072 R13 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09102 0.00000 0.00000 -0.00002 -0.00002 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A5 1.62492 0.00000 0.00000 -0.00007 -0.00007 1.62485 A6 2.09839 0.00000 0.00000 -0.00002 -0.00002 2.09837 A7 1.82153 0.00000 0.00000 0.00008 0.00008 1.82161 A8 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A9 1.58792 0.00000 0.00000 0.00006 0.00006 1.58798 A10 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A11 1.70016 0.00000 0.00000 0.00009 0.00009 1.70026 A12 2.08774 0.00000 0.00000 -0.00004 -0.00004 2.08770 A13 1.66698 0.00000 0.00000 -0.00008 -0.00008 1.66690 A14 2.04567 0.00000 0.00000 0.00001 0.00001 2.04569 A15 1.58663 0.00000 0.00000 0.00008 0.00008 1.58671 A16 2.06052 0.00000 0.00000 0.00000 0.00000 2.06053 A17 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A18 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A19 1.68415 0.00000 0.00000 0.00003 0.00003 1.68418 A20 1.80397 0.00000 0.00000 0.00002 0.00002 1.80399 A21 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A22 2.08080 0.00000 0.00000 -0.00005 -0.00005 2.08075 A23 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A24 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01238 A25 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A29 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A30 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A31 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A32 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A33 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04727 0.00000 0.00000 -0.00001 -0.00001 3.04726 D2 1.15307 0.00000 0.00000 -0.00006 -0.00006 1.15301 D3 -0.46916 0.00000 0.00000 -0.00010 -0.00010 -0.46926 D4 0.04168 0.00000 0.00000 0.00003 0.00003 0.04170 D5 -1.85252 0.00000 0.00000 -0.00003 -0.00003 -1.85255 D6 2.80843 0.00000 0.00000 -0.00006 -0.00006 2.80837 D7 -0.00410 0.00000 0.00000 0.00005 0.00005 -0.00406 D8 -2.98924 0.00000 0.00000 0.00005 0.00005 -2.98919 D9 3.00294 0.00000 0.00000 0.00001 0.00001 3.00295 D10 0.01781 0.00000 0.00000 0.00001 0.00001 0.01782 D11 -1.07589 0.00000 0.00000 -0.00019 -0.00019 -1.07608 D12 1.23283 0.00000 0.00000 -0.00023 -0.00023 1.23260 D13 3.07880 0.00000 0.00000 -0.00020 -0.00020 3.07860 D14 -0.89567 0.00000 0.00000 -0.00024 -0.00024 -0.89590 D15 1.02452 0.00000 0.00000 -0.00021 -0.00021 1.02431 D16 -2.94996 0.00000 0.00000 -0.00025 -0.00025 -2.95020 D17 0.41279 0.00000 0.00000 -0.00001 -0.00001 0.41279 D18 -2.72385 0.00000 0.00000 0.00001 0.00001 -2.72384 D19 -3.09129 0.00000 0.00000 -0.00009 -0.00009 -3.09138 D20 0.05525 0.00000 0.00000 -0.00007 -0.00007 0.05518 D21 -1.23067 0.00000 0.00000 0.00003 0.00003 -1.23063 D22 1.91588 0.00000 0.00000 0.00005 0.00005 1.91593 D23 -2.91553 0.00000 0.00000 0.00001 0.00001 -2.91552 D24 0.06798 0.00000 0.00000 0.00001 0.00001 0.06799 D25 -1.15147 0.00000 0.00000 -0.00003 -0.00003 -1.15150 D26 1.83205 0.00000 0.00000 -0.00003 -0.00003 1.83202 D27 0.51179 0.00000 0.00000 0.00011 0.00011 0.51190 D28 -2.78788 0.00000 0.00000 0.00011 0.00011 -2.78777 D29 0.89835 0.00000 0.00000 -0.00025 -0.00025 0.89810 D30 3.03670 0.00000 0.00000 -0.00024 -0.00024 3.03645 D31 -1.19664 0.00000 0.00000 -0.00023 -0.00023 -1.19687 D32 2.58989 0.00000 0.00000 -0.00021 -0.00021 2.58969 D33 -0.53448 0.00000 0.00000 -0.00021 -0.00021 -0.53468 D34 -0.27722 0.00000 0.00000 -0.00011 -0.00011 -0.27733 D35 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D36 -1.96442 0.00000 0.00000 -0.00006 -0.00006 -1.96448 D37 1.19440 0.00000 0.00000 -0.00006 -0.00006 1.19434 D38 0.11384 0.00000 0.00000 0.00027 0.00027 0.11411 D39 -1.85610 0.00000 0.00000 0.00024 0.00024 -1.85586 D40 0.02708 0.00000 0.00000 0.00000 0.00000 0.02708 D41 -3.11140 0.00000 0.00000 0.00001 0.00001 -3.11139 D42 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D43 0.01140 0.00000 0.00000 0.00001 0.00001 0.01141 D44 0.07291 0.00000 0.00000 0.00015 0.00015 0.07306 D45 -3.07374 0.00000 0.00000 0.00014 0.00014 -3.07360 D46 -3.05080 0.00000 0.00000 0.00015 0.00015 -3.05065 D47 0.08573 0.00000 0.00000 0.00014 0.00014 0.08587 D48 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D49 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D50 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00051 D51 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.047006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,9) 2.305 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4778 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(3,10) 1.9438 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4715 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4297 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3399 -DE/DX = 0.0 ! ! R15 R(12,16) 1.488 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3414 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8069 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4023 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3356 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9017 -DE/DX = 0.0 ! ! A5 A(1,2,9) 93.101 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2288 -DE/DX = 0.0 ! ! A7 A(8,2,9) 104.3659 -DE/DX = 0.0 ! ! A8 A(8,2,16) 116.4887 -DE/DX = 0.0 ! ! A9 A(9,2,16) 90.9812 -DE/DX = 0.0 ! ! A10 A(4,3,7) 121.213 -DE/DX = 0.0 ! ! A11 A(4,3,10) 97.4121 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6189 -DE/DX = 0.0 ! ! A13 A(7,3,10) 95.5111 -DE/DX = 0.0 ! ! A14 A(7,3,12) 117.2085 -DE/DX = 0.0 ! ! A15 A(10,3,12) 90.9074 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0593 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1632 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.1515 -DE/DX = 0.0 ! ! A19 A(2,9,10) 96.4945 -DE/DX = 0.0 ! ! A20 A(2,9,11) 103.3601 -DE/DX = 0.0 ! ! A21 A(10,9,11) 128.6238 -DE/DX = 0.0 ! ! A22 A(3,10,9) 119.2209 -DE/DX = 0.0 ! ! A23 A(3,12,13) 120.6509 -DE/DX = 0.0 ! ! A24 A(3,12,16) 115.302 -DE/DX = 0.0 ! ! A25 A(13,12,16) 124.0392 -DE/DX = 0.0 ! ! A26 A(12,13,14) 123.4457 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.517 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.0371 -DE/DX = 0.0 ! ! A29 A(2,16,12) 115.2059 -DE/DX = 0.0 ! ! A30 A(2,16,17) 121.4618 -DE/DX = 0.0 ! ! A31 A(12,16,17) 123.3317 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.675 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.4098 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.5955 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 66.0663 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -26.8809 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 2.3878 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -106.1414 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 160.9114 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.235 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -171.2708 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 172.056 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 1.0203 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -61.6437 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 70.6357 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) 176.4025 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -51.3181 -DE/DX = 0.0 ! ! D15 D(16,2,9,10) 58.7006 -DE/DX = 0.0 ! ! D16 D(16,2,9,11) -169.02 -DE/DX = 0.0 ! ! D17 D(1,2,16,12) 23.6513 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -156.0649 -DE/DX = 0.0 ! ! D19 D(8,2,16,12) -177.118 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) 3.1657 -DE/DX = 0.0 ! ! D21 D(9,2,16,12) -70.5119 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 109.7719 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -167.0477 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 3.8952 -DE/DX = 0.0 ! ! D25 D(10,3,4,1) -65.9742 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) 104.9687 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 29.3234 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -159.7337 -DE/DX = 0.0 ! ! D29 D(4,3,10,9) 51.4717 -DE/DX = 0.0 ! ! D30 D(7,3,10,9) 173.9898 -DE/DX = 0.0 ! ! D31 D(12,3,10,9) -68.5624 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 148.3898 -DE/DX = 0.0 ! ! D33 D(4,3,12,16) -30.6232 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -15.8834 -DE/DX = 0.0 ! ! D35 D(7,3,12,16) 165.1035 -DE/DX = 0.0 ! ! D36 D(10,3,12,13) -112.553 -DE/DX = 0.0 ! ! D37 D(10,3,12,16) 68.4339 -DE/DX = 0.0 ! ! D38 D(2,9,10,3) 6.5228 -DE/DX = 0.0 ! ! D39 D(11,9,10,3) -106.3464 -DE/DX = 0.0 ! ! D40 D(3,12,13,14) 1.5517 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) -178.2701 -DE/DX = 0.0 ! ! D42 D(16,12,13,14) -179.525 -DE/DX = 0.0 ! ! D43 D(16,12,13,15) 0.6531 -DE/DX = 0.0 ! ! D44 D(3,12,16,2) 4.1773 -DE/DX = 0.0 ! ! D45 D(3,12,16,17) -176.1124 -DE/DX = 0.0 ! ! D46 D(13,12,16,2) -174.7981 -DE/DX = 0.0 ! ! D47 D(13,12,16,17) 4.9122 -DE/DX = 0.0 ! ! D48 D(2,16,17,18) 179.6626 -DE/DX = 0.0 ! ! D49 D(2,16,17,19) 0.4241 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) -0.0301 -DE/DX = 0.0 ! ! D51 D(12,16,17,19) -179.2686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560472 -0.533380 1.691522 2 6 0 -0.251831 0.718862 1.178461 3 6 0 0.752335 -1.531506 -0.053983 4 6 0 -0.048705 -1.692733 1.068656 5 1 0 -1.295179 -0.636554 2.492742 6 1 0 -0.396470 -2.674574 1.373992 7 1 0 1.002995 -2.377722 -0.696281 8 1 0 -0.716414 1.610721 1.603414 9 16 0 -1.415773 0.343443 -0.775366 10 8 0 -0.610528 -0.800550 -1.231611 11 8 0 -2.782046 0.361868 -0.354721 12 6 0 1.573827 -0.298901 -0.200701 13 6 0 2.751590 -0.334870 -0.838541 14 1 0 3.155215 -1.227970 -1.294235 15 1 0 3.397587 0.525117 -0.948309 16 6 0 1.001075 0.924952 0.422330 17 6 0 1.567449 2.136830 0.322772 18 1 0 2.483599 2.326877 -0.215224 19 1 0 1.159224 3.023272 0.783674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.401355 2.755254 0.000000 4 C 1.412078 2.422624 1.388516 0.000000 5 H 1.091967 2.157096 3.388076 2.167309 0.000000 6 H 2.170814 3.402140 2.159970 1.085441 2.492550 7 H 3.398180 3.831198 1.091539 2.165707 4.299202 8 H 2.151570 1.091712 3.844188 3.412420 2.485180 9 S 2.754250 2.305025 2.955760 3.068436 3.414011 10 O 2.935745 2.871537 1.943837 2.530389 3.790310 11 O 3.150234 2.979946 4.020841 3.703854 3.363877 12 C 2.861943 2.504188 1.488519 2.487296 3.949663 13 C 4.172574 3.768181 2.458554 3.650047 5.250219 14 H 4.817004 4.638140 2.721064 4.008037 5.873412 15 H 4.873947 4.228350 3.467979 4.567706 5.934001 16 C 2.485158 1.477830 2.514545 2.893449 3.463768 17 C 3.678525 2.460207 3.776645 4.223014 4.538179 18 H 4.591636 3.465639 4.232067 4.921197 5.513091 19 H 4.053556 2.730794 4.649003 4.876577 4.726450 6 7 8 9 10 6 H 0.000000 7 H 2.516477 0.000000 8 H 4.303342 4.914534 0.000000 9 S 3.842804 3.641625 2.784546 0.000000 10 O 3.216668 2.318946 3.723280 1.471495 0.000000 11 O 4.230768 4.684928 3.108177 1.429680 2.614506 12 C 3.464902 2.212000 3.485211 3.111358 2.466948 13 C 4.503309 2.692780 4.666425 4.222678 3.416899 14 H 4.671891 2.512275 5.607500 4.861326 3.790439 15 H 5.479596 3.771480 4.961334 4.819891 4.231151 16 C 3.976856 3.486969 2.194312 2.759308 2.882732 17 C 5.302042 4.662430 2.670743 3.649898 3.973398 18 H 5.986227 4.955487 3.749721 4.410541 4.515248 19 H 5.935832 5.602268 2.487024 4.030223 4.670654 11 12 13 14 15 11 O 0.000000 12 C 4.408397 0.000000 13 C 5.598272 1.339873 0.000000 14 H 6.217824 2.135363 1.080832 0.000000 15 H 6.210222 2.136358 1.081175 1.803254 0.000000 16 C 3.902931 1.487962 2.498250 3.495996 2.789587 17 C 4.746324 2.491355 2.976598 4.056795 2.750031 18 H 5.622076 2.778958 2.746860 3.775218 2.149215 19 H 4.890053 3.489659 4.055160 5.135635 3.775025 16 17 18 19 16 C 0.000000 17 C 1.341394 0.000000 18 H 2.137697 1.079300 0.000000 19 H 2.135070 1.079286 1.799093 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 -0.571825 -0.376216 1.729690 2 6 0 -0.205274 0.821541 1.131678 3 6 0 0.679991 -1.554107 0.052778 4 6 0 -0.121235 -1.599017 1.185914 5 1 0 -1.305883 -0.388381 2.538024 6 1 0 -0.514859 -2.539508 1.558363 7 1 0 0.885022 -2.453323 -0.531030 8 1 0 -0.623034 1.762023 1.496105 9 16 0 -1.397920 0.372114 -0.788933 10 8 0 -0.652457 -0.838531 -1.168302 11 8 0 -2.759099 0.486404 -0.366900 12 6 0 1.560004 -0.376316 -0.179766 13 6 0 2.730740 -0.513548 -0.816794 14 1 0 3.087371 -1.454349 -1.211643 15 1 0 3.417435 0.304101 -0.986618 16 6 0 1.051665 0.913776 0.359942 17 6 0 1.676140 2.086692 0.176537 18 1 0 2.597257 2.194358 -0.375585 19 1 0 1.314619 3.021439 0.577049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587302 0.9422691 0.8590341 ********************************************************************** 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 -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 1 1 C 1S 0.13046 -0.26549 -0.16743 0.38709 -0.13406 2 1PX 0.01133 -0.06621 -0.03451 0.02426 -0.00239 3 1PY 0.01381 0.00092 -0.01111 -0.04452 -0.13034 4 1PZ -0.05633 0.08340 0.03585 -0.05445 0.00741 5 2 C 1S 0.14403 -0.26344 -0.17422 0.14106 -0.34807 6 1PX -0.01456 -0.06250 -0.03114 -0.09304 -0.05650 7 1PY -0.04761 0.08561 0.03548 -0.13506 -0.03350 8 1PZ -0.03498 0.02215 -0.00339 0.08527 0.01379 9 3 C 1S 0.08923 -0.31021 -0.14155 0.10935 0.37108 10 1PX -0.02672 0.01370 -0.03189 -0.12448 0.05111 11 1PY 0.03926 -0.09045 -0.02803 -0.04173 0.01024 12 1PZ 0.01722 -0.04571 -0.04840 0.11697 -0.00384 13 4 C 1S 0.10120 -0.27315 -0.14399 0.35314 0.16291 14 1PX -0.00171 -0.03620 -0.02179 -0.02676 0.07561 15 1PY 0.04798 -0.09258 -0.04754 0.08847 -0.04913 16 1PZ -0.02354 0.05758 0.00837 0.00738 -0.09755 17 5 H 1S 0.03843 -0.07348 -0.05424 0.14774 -0.05682 18 6 H 1S 0.02615 -0.07596 -0.04269 0.13015 0.06585 19 7 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17206 20 8 H 1S 0.04679 -0.07390 -0.06398 0.03668 -0.16196 21 9 S 1S 0.60943 0.10617 0.10005 -0.04457 -0.02017 22 1PX -0.12720 -0.26904 0.26941 0.00178 -0.05262 23 1PY -0.16395 0.07768 -0.24165 0.01685 -0.02017 24 1PZ 0.06215 0.02619 -0.14683 0.04497 -0.02513 25 1D 0 -0.04558 -0.01299 -0.01206 0.00824 -0.00665 26 1D+1 -0.04295 -0.02580 0.00205 0.00744 -0.00662 27 1D-1 0.02214 -0.00052 0.02333 -0.00652 -0.00421 28 1D+2 0.03780 0.04198 -0.05626 -0.00151 0.00712 29 1D-2 -0.05142 0.00477 -0.04212 0.00734 -0.00321 30 10 O 1S 0.38054 -0.21631 0.61731 -0.07581 0.03554 31 1PX -0.12129 -0.03939 -0.10596 0.01915 0.03749 32 1PY 0.16580 -0.03560 0.17025 -0.03688 -0.03338 33 1PZ 0.08653 -0.05815 0.03300 0.02403 0.02380 34 11 O 1S 0.46274 0.40682 -0.38589 -0.02774 0.07630 35 1PX 0.25083 0.14053 -0.09903 -0.01003 0.00910 36 1PY -0.04851 -0.00709 -0.02095 0.00249 -0.00684 37 1PZ -0.07109 -0.05440 0.01866 0.01520 -0.01370 38 12 C 1S 0.07717 -0.33125 -0.20272 -0.31857 0.28880 39 1PX -0.03658 0.05967 -0.00520 -0.13755 0.07034 40 1PY 0.00483 -0.00398 -0.01202 -0.09002 -0.19269 41 1PZ 0.01454 -0.03319 -0.02213 0.06773 -0.07202 42 13 C 1S 0.01832 -0.14987 -0.12289 -0.34720 0.30610 43 1PX -0.01550 0.07823 0.04867 0.08864 -0.09071 44 1PY 0.00215 -0.00970 -0.00982 -0.04352 -0.04507 45 1PZ 0.00751 -0.04285 -0.03232 -0.05187 0.03914 46 14 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 47 15 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08968 48 16 C 1S 0.09591 -0.31220 -0.20567 -0.29255 -0.33515 49 1PX -0.03572 0.02282 -0.00694 -0.14012 0.05903 50 1PY -0.02633 0.06634 0.01797 -0.06310 -0.17927 51 1PZ 0.00353 -0.00078 -0.00964 0.08623 -0.06571 52 17 C 1S 0.02725 -0.13591 -0.11833 -0.31356 -0.33670 53 1PX -0.01406 0.03615 0.02339 0.02107 0.08533 54 1PY -0.01846 0.07562 0.05402 0.10386 0.07291 55 1PZ 0.00298 -0.00847 -0.00911 0.00723 -0.03916 56 18 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 57 19 H 1S 0.00969 -0.04320 -0.04042 -0.10477 -0.14793 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.29101 0.27482 -0.05397 -0.15728 0.20192 2 1PX -0.03892 -0.05559 -0.02955 0.02269 -0.10865 3 1PY 0.18128 -0.22788 0.22439 -0.04587 0.08961 4 1PZ 0.02156 0.06785 -0.00051 -0.07957 0.08439 5 2 C 1S 0.27442 -0.24970 0.27639 0.03120 -0.13712 6 1PX -0.11084 -0.08293 -0.11754 -0.00700 -0.19284 7 1PY -0.09739 -0.06293 0.14262 0.07564 -0.14524 8 1PZ 0.10492 0.08882 0.10143 -0.12677 0.12189 9 3 C 1S -0.33717 -0.19083 0.25701 0.01053 0.12449 10 1PX 0.09978 -0.10034 0.00884 -0.02737 0.19027 11 1PY 0.07615 -0.08592 -0.18247 -0.07815 0.11425 12 1PZ -0.08854 0.09584 -0.09867 0.12711 -0.14075 13 4 C 1S -0.25404 0.31612 -0.10317 0.12724 -0.23284 14 1PX -0.10201 -0.13684 0.08784 0.03480 0.00720 15 1PY 0.12108 0.02036 -0.09785 -0.09383 0.15078 16 1PZ 0.15136 0.15804 -0.14990 -0.04459 0.01540 17 5 H 1S 0.15102 0.17473 -0.01382 -0.11608 0.17399 18 6 H 1S -0.12288 0.19088 -0.04570 0.08861 -0.18384 19 7 H 1S -0.14886 -0.08233 0.24118 -0.00364 0.06487 20 8 H 1S 0.11843 -0.10620 0.24489 0.03024 -0.06848 21 9 S 1S 0.03617 -0.02965 -0.05042 0.48303 0.18346 22 1PX 0.03570 -0.03718 -0.00153 0.07596 0.00604 23 1PY 0.00525 -0.05083 0.02051 0.04411 0.00631 24 1PZ 0.02394 -0.05018 0.04850 0.00855 -0.00188 25 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00292 26 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00190 27 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 28 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 29 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00176 30 10 O 1S -0.03826 0.04952 0.10101 -0.46682 -0.17066 31 1PX -0.03848 -0.07465 0.06044 -0.15650 -0.00900 32 1PY 0.04798 0.00618 -0.09038 0.24143 0.09270 33 1PZ -0.03249 -0.03576 0.01851 0.06527 0.03340 34 11 O 1S -0.07644 0.00484 0.03287 -0.46372 -0.18802 35 1PX 0.00414 -0.01111 -0.01147 0.22392 0.10928 36 1PY 0.00240 -0.01337 0.00990 -0.00806 -0.01132 37 1PZ 0.01258 -0.01125 0.02395 -0.05704 -0.02905 38 12 C 1S 0.11433 -0.15251 -0.23521 -0.09447 0.19070 39 1PX 0.19105 0.21736 0.07348 0.05182 -0.08647 40 1PY 0.01454 0.05187 -0.27495 -0.00473 -0.16362 41 1PZ -0.09954 -0.09090 -0.11067 -0.01140 -0.00704 42 13 C 1S 0.36801 0.26029 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1D+1 0.09233 27 1D-1 0.03759 28 1D+2 0.10778 29 1D-2 0.16573 30 10 O 1S 1.88900 31 1PX 1.56521 32 1PY 1.57739 33 1PZ 1.59257 34 11 O 1S 1.87575 35 1PX 1.44272 36 1PY 1.66677 37 1PZ 1.64345 38 12 C 1S 1.10002 39 1PX 0.96570 40 1PY 0.96930 41 1PZ 0.97306 42 13 C 1S 1.12360 43 1PX 1.03870 44 1PY 1.14753 45 1PZ 1.01776 46 14 H 1S 0.84181 47 15 H 1S 0.83967 48 16 C 1S 1.08530 49 1PX 0.93229 50 1PY 0.94338 51 1PZ 0.93960 52 17 C 1S 1.12079 53 1PX 1.11313 54 1PY 1.06564 55 1PZ 1.10122 56 18 H 1S 0.83810 57 19 H 1S 0.83867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996869 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353705 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853438 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827423 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 0.854866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828588 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810145 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.624181 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.628690 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008084 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327582 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.900570 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838104 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838672 Mulliken charges: 1 1 C 0.003131 2 C -0.349661 3 C 0.122832 4 C -0.353705 5 H 0.146562 6 H 0.172577 7 H 0.145134 8 H 0.171412 9 S 1.189855 10 O -0.624181 11 O -0.628690 12 C -0.008084 13 C -0.327582 14 H 0.158193 15 H 0.160329 16 C 0.099430 17 C -0.400776 18 H 0.161896 19 H 0.161328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149693 2 C -0.178249 3 C 0.267965 4 C -0.181128 9 S 1.189855 10 O -0.624181 11 O -0.628690 12 C -0.008084 13 C -0.009060 16 C 0.099430 17 C -0.077552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3389 Z= 0.0817 Tot= 2.4974 N-N= 3.477633730378D+02 E-N=-6.237544859325D+02 KE=-3.449010714317D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170724 -0.928016 2 O -1.109362 -1.039669 3 O -1.070082 -0.910548 4 O -1.018435 -1.022807 5 O -0.994989 -1.003381 6 O -0.902397 -0.909155 7 O -0.850858 -0.862412 8 O -0.774921 -0.775792 9 O -0.749826 -0.639444 10 O -0.719565 -0.713597 11 O -0.636353 -0.628320 12 O -0.612122 -0.580062 13 O -0.603499 -0.608337 14 O -0.586159 -0.493916 15 O -0.547634 -0.401873 16 O -0.543857 -0.468367 17 O -0.528226 -0.520684 18 O -0.521173 -0.435045 19 O -0.514937 -0.520580 20 O -0.494118 -0.478178 21 O -0.473590 -0.384964 22 O -0.457188 -0.441311 23 O -0.444282 -0.383691 24 O -0.437593 -0.394304 25 O -0.426626 -0.333368 26 O -0.405887 -0.387252 27 O -0.375557 -0.363649 28 O -0.350527 -0.278888 29 O -0.314149 -0.337443 30 V -0.032867 -0.297180 31 V -0.015017 -0.161511 32 V 0.014972 -0.156434 33 V 0.024363 -0.268614 34 V 0.047545 -0.207664 35 V 0.079105 -0.202488 36 V 0.097071 -0.079972 37 V 0.130781 -0.220405 38 V 0.134648 -0.223531 39 V 0.148245 -0.239207 40 V 0.163240 -0.183416 41 V 0.169335 -0.213330 42 V 0.184620 -0.243092 43 V 0.193206 -0.210254 44 V 0.202723 -0.185522 45 V 0.207499 -0.241321 46 V 0.209041 -0.240922 47 V 0.211130 -0.227794 48 V 0.215970 -0.239461 49 V 0.219398 -0.240652 50 V 0.221914 -0.234875 51 V 0.226227 -0.247090 52 V 0.233678 -0.249050 53 V 0.269973 -0.070477 54 V 0.280105 -0.125987 55 V 0.285791 -0.105894 56 V 0.291398 -0.109251 57 V 0.322463 -0.042694 Total kinetic energy from orbitals=-3.449010714317D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.560471743,- 0.5333802108,1.6915223169|C,-0.2518311452,0.7188619002,1.1784608029|C, 0.7523353258,-1.5315063973,-0.0539825374|C,-0.0487050574,-1.6927325842 ,1.0686563428|H,-1.2951785307,-0.6365540223,2.4927423379|H,-0.39647016 8,-2.6745737367,1.3739920665|H,1.0029954932,-2.3777219672,-0.696280788 4|H,-0.7164139061,1.6107214171,1.6034144713|S,-1.4157725616,0.34344254 62,-0.7753659589|O,-0.6105278621,-0.8005498105,-1.2316113813|O,-2.7820 457165,0.3618676946,-0.3547210833|C,1.5738268849,-0.2989013802,-0.2007 008595|C,2.7515898159,-0.3348701873,-0.8385408121|H,3.1552145064,-1.22 79702587,-1.2942352729|H,3.3975874358,0.5251166731,-0.9483089196|C,1.0 010746198,0.9249523145,0.4223298496|C,1.5674492411,2.1368297157,0.3227 715626|H,2.4835994639,2.3268767773,-0.2152243558|H,1.1592239039,3.0232 715165,0.7836742188||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|R MSD=5.889e-009|RMSF=4.701e-006|Dipole=0.9651001,0.1783587,0.046976|PG= C01 [X(C8H8O2S1)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:38:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.560471743,-0.5333802108,1.6915223169 C,0,-0.2518311452,0.7188619002,1.1784608029 C,0,0.7523353258,-1.5315063973,-0.0539825374 C,0,-0.0487050574,-1.6927325842,1.0686563428 H,0,-1.2951785307,-0.6365540223,2.4927423379 H,0,-0.396470168,-2.6745737367,1.3739920665 H,0,1.0029954932,-2.3777219672,-0.6962807884 H,0,-0.7164139061,1.6107214171,1.6034144713 S,0,-1.4157725616,0.3434425462,-0.7753659589 O,0,-0.6105278621,-0.8005498105,-1.2316113813 O,0,-2.7820457165,0.3618676946,-0.3547210833 C,0,1.5738268849,-0.2989013802,-0.2007008595 C,0,2.7515898159,-0.3348701873,-0.8385408121 H,0,3.1552145064,-1.2279702587,-1.2942352729 H,0,3.3975874358,0.5251166731,-0.9483089196 C,0,1.0010746198,0.9249523145,0.4223298496 C,0,1.5674492411,2.1368297157,0.3227715626 H,0,2.4835994639,2.3268767773,-0.2152243558 H,0,1.1592239039,3.0232715165,0.7836742188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.305 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4778 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.9438 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4297 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.488 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3414 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8069 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4023 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3356 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9017 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 93.101 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2288 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 104.3659 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 116.4887 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 90.9812 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.213 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 97.4121 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.6189 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 95.5111 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 117.2085 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 90.9074 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0593 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1632 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1515 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 96.4945 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 103.3601 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 128.6238 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 119.2209 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 120.6509 calculate D2E/DX2 analytically ! ! A24 A(3,12,16) 115.302 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 124.0392 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.4457 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.517 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 113.0371 calculate D2E/DX2 analytically ! ! A29 A(2,16,12) 115.2059 calculate D2E/DX2 analytically ! ! A30 A(2,16,17) 121.4618 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 123.3317 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.675 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.4098 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.5955 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 66.0663 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -26.8809 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 2.3878 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -106.1414 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 160.9114 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.235 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -171.2708 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 172.056 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 1.0203 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -61.6437 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 70.6357 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) 176.4025 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) -51.3181 calculate D2E/DX2 analytically ! ! D15 D(16,2,9,10) 58.7006 calculate D2E/DX2 analytically ! ! D16 D(16,2,9,11) -169.02 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,12) 23.6513 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -156.0649 calculate D2E/DX2 analytically ! ! D19 D(8,2,16,12) -177.118 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,17) 3.1657 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,12) -70.5119 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 109.7719 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -167.0477 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 3.8952 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -65.9742 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 104.9687 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 29.3234 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -159.7337 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,9) 51.4717 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) 173.9898 calculate D2E/DX2 analytically ! ! D31 D(12,3,10,9) -68.5624 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 148.3898 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,16) -30.6232 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -15.8834 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,16) 165.1035 calculate D2E/DX2 analytically ! ! D36 D(10,3,12,13) -112.553 calculate D2E/DX2 analytically ! ! D37 D(10,3,12,16) 68.4339 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,3) 6.5228 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,3) -106.3464 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,14) 1.5517 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) -178.2701 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) -179.525 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) 0.6531 calculate D2E/DX2 analytically ! ! D44 D(3,12,16,2) 4.1773 calculate D2E/DX2 analytically ! ! D45 D(3,12,16,17) -176.1124 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,2) -174.7981 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) 4.9122 calculate D2E/DX2 analytically ! ! D48 D(2,16,17,18) 179.6626 calculate D2E/DX2 analytically ! ! D49 D(2,16,17,19) 0.4241 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) -0.0301 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) -179.2686 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560472 -0.533380 1.691522 2 6 0 -0.251831 0.718862 1.178461 3 6 0 0.752335 -1.531506 -0.053983 4 6 0 -0.048705 -1.692733 1.068656 5 1 0 -1.295179 -0.636554 2.492742 6 1 0 -0.396470 -2.674574 1.373992 7 1 0 1.002995 -2.377722 -0.696281 8 1 0 -0.716414 1.610721 1.603414 9 16 0 -1.415773 0.343443 -0.775366 10 8 0 -0.610528 -0.800550 -1.231611 11 8 0 -2.782046 0.361868 -0.354721 12 6 0 1.573827 -0.298901 -0.200701 13 6 0 2.751590 -0.334870 -0.838541 14 1 0 3.155215 -1.227970 -1.294235 15 1 0 3.397587 0.525117 -0.948309 16 6 0 1.001075 0.924952 0.422330 17 6 0 1.567449 2.136830 0.322772 18 1 0 2.483599 2.326877 -0.215224 19 1 0 1.159224 3.023272 0.783674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.401355 2.755254 0.000000 4 C 1.412078 2.422624 1.388516 0.000000 5 H 1.091967 2.157096 3.388076 2.167309 0.000000 6 H 2.170814 3.402140 2.159970 1.085441 2.492550 7 H 3.398180 3.831198 1.091539 2.165707 4.299202 8 H 2.151570 1.091712 3.844188 3.412420 2.485180 9 S 2.754250 2.305025 2.955760 3.068436 3.414011 10 O 2.935745 2.871537 1.943837 2.530389 3.790310 11 O 3.150234 2.979946 4.020841 3.703854 3.363877 12 C 2.861943 2.504188 1.488519 2.487296 3.949663 13 C 4.172574 3.768181 2.458554 3.650047 5.250219 14 H 4.817004 4.638140 2.721064 4.008037 5.873412 15 H 4.873947 4.228350 3.467979 4.567706 5.934001 16 C 2.485158 1.477830 2.514545 2.893449 3.463768 17 C 3.678525 2.460207 3.776645 4.223014 4.538179 18 H 4.591636 3.465639 4.232067 4.921197 5.513091 19 H 4.053556 2.730794 4.649003 4.876577 4.726450 6 7 8 9 10 6 H 0.000000 7 H 2.516477 0.000000 8 H 4.303342 4.914534 0.000000 9 S 3.842804 3.641625 2.784546 0.000000 10 O 3.216668 2.318946 3.723280 1.471495 0.000000 11 O 4.230768 4.684928 3.108177 1.429680 2.614506 12 C 3.464902 2.212000 3.485211 3.111358 2.466948 13 C 4.503309 2.692780 4.666425 4.222678 3.416899 14 H 4.671891 2.512275 5.607500 4.861326 3.790439 15 H 5.479596 3.771480 4.961334 4.819891 4.231151 16 C 3.976856 3.486969 2.194312 2.759308 2.882732 17 C 5.302042 4.662430 2.670743 3.649898 3.973398 18 H 5.986227 4.955487 3.749721 4.410541 4.515248 19 H 5.935832 5.602268 2.487024 4.030223 4.670654 11 12 13 14 15 11 O 0.000000 12 C 4.408397 0.000000 13 C 5.598272 1.339873 0.000000 14 H 6.217824 2.135363 1.080832 0.000000 15 H 6.210222 2.136358 1.081175 1.803254 0.000000 16 C 3.902931 1.487962 2.498250 3.495996 2.789587 17 C 4.746324 2.491355 2.976598 4.056795 2.750031 18 H 5.622076 2.778958 2.746860 3.775218 2.149215 19 H 4.890053 3.489659 4.055160 5.135635 3.775025 16 17 18 19 16 C 0.000000 17 C 1.341394 0.000000 18 H 2.137697 1.079300 0.000000 19 H 2.135070 1.079286 1.799093 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 -0.571825 -0.376216 1.729690 2 6 0 -0.205274 0.821541 1.131678 3 6 0 0.679991 -1.554107 0.052778 4 6 0 -0.121235 -1.599017 1.185914 5 1 0 -1.305883 -0.388381 2.538024 6 1 0 -0.514859 -2.539508 1.558363 7 1 0 0.885022 -2.453323 -0.531030 8 1 0 -0.623034 1.762023 1.496105 9 16 0 -1.397920 0.372114 -0.788933 10 8 0 -0.652457 -0.838531 -1.168302 11 8 0 -2.759099 0.486404 -0.366900 12 6 0 1.560004 -0.376316 -0.179766 13 6 0 2.730740 -0.513548 -0.816794 14 1 0 3.087371 -1.454349 -1.211643 15 1 0 3.417435 0.304101 -0.986618 16 6 0 1.051665 0.913776 0.359942 17 6 0 1.676140 2.086692 0.176537 18 1 0 2.597257 2.194358 -0.375585 19 1 0 1.314619 3.021439 0.577049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587302 0.9422691 0.8590341 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080592734658 -0.710945459731 3.268640932830 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 -0.387911225053 1.552488322308 2.138561936369 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 1.284997240227 -2.936836112590 0.099735768075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.229101307287 -3.021703454494 2.241052255166 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 H5 Shell 5 S 6 bf 17 - 17 -2.467761324460 -0.733934325768 4.796170142807 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 H6 Shell 6 S 6 bf 18 - 18 -0.972942412355 -4.798975354983 2.944878379668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.672448680209 -4.636107915938 -1.003501185105 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 20 - 20 -1.177362981125 3.329741600147 2.827227992681 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 S9 Shell 9 SPD 6 bf 21 - 29 -2.641685918950 0.703193720418 -1.490867753345 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 O10 Shell 10 SP 6 bf 30 - 33 -1.232965507222 -1.584594392973 -2.207770735292 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 O11 Shell 11 SP 6 bf 34 - 37 -5.213942133404 0.919170866951 -0.693339682007 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 C12 Shell 12 SP 6 bf 38 - 41 2.947981263903 -0.711135055064 -0.339708008254 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 C13 Shell 13 SP 6 bf 42 - 45 5.160351132236 -0.970464997460 -1.543516200360 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 H14 Shell 14 S 6 bf 46 - 46 5.834285765065 -2.748321149519 -2.289673481120 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 47 - 47 6.458016343832 0.574666959541 -1.864437547744 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 C16 Shell 16 SP 6 bf 48 - 51 1.987359445069 1.726785482968 0.680191459793 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 C17 Shell 17 SP 6 bf 52 - 55 3.167445629410 3.943276387495 0.333607301457 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 H18 Shell 18 S 6 bf 56 - 56 4.908104984855 4.146736417512 -0.709753715536 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 2.484270109090 5.709691769909 1.090464135795 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 347.7633730378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_guessts_tsberny_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) = 0.644061663695E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 1 1 C 1S 0.13046 -0.26549 -0.16743 0.38709 -0.13406 2 1PX 0.01133 -0.06621 -0.03451 0.02426 -0.00239 3 1PY 0.01381 0.00092 -0.01111 -0.04452 -0.13034 4 1PZ -0.05633 0.08340 0.03585 -0.05445 0.00741 5 2 C 1S 0.14403 -0.26344 -0.17422 0.14106 -0.34807 6 1PX -0.01456 -0.06250 -0.03114 -0.09304 -0.05650 7 1PY -0.04761 0.08561 0.03548 -0.13506 -0.03350 8 1PZ -0.03498 0.02215 -0.00339 0.08527 0.01379 9 3 C 1S 0.08923 -0.31021 -0.14155 0.10935 0.37108 10 1PX -0.02672 0.01370 -0.03189 -0.12448 0.05111 11 1PY 0.03926 -0.09045 -0.02803 -0.04173 0.01024 12 1PZ 0.01722 -0.04571 -0.04840 0.11697 -0.00384 13 4 C 1S 0.10120 -0.27315 -0.14399 0.35314 0.16291 14 1PX -0.00171 -0.03620 -0.02179 -0.02676 0.07561 15 1PY 0.04798 -0.09258 -0.04754 0.08847 -0.04913 16 1PZ -0.02354 0.05758 0.00837 0.00738 -0.09755 17 5 H 1S 0.03843 -0.07348 -0.05424 0.14774 -0.05682 18 6 H 1S 0.02615 -0.07596 -0.04269 0.13015 0.06585 19 7 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17206 20 8 H 1S 0.04679 -0.07390 -0.06398 0.03668 -0.16196 21 9 S 1S 0.60943 0.10617 0.10005 -0.04457 -0.02017 22 1PX -0.12720 -0.26904 0.26941 0.00178 -0.05262 23 1PY -0.16395 0.07768 -0.24165 0.01685 -0.02017 24 1PZ 0.06215 0.02619 -0.14683 0.04497 -0.02513 25 1D 0 -0.04558 -0.01299 -0.01206 0.00824 -0.00665 26 1D+1 -0.04295 -0.02580 0.00205 0.00744 -0.00662 27 1D-1 0.02214 -0.00052 0.02333 -0.00652 -0.00421 28 1D+2 0.03780 0.04198 -0.05626 -0.00151 0.00712 29 1D-2 -0.05142 0.00477 -0.04212 0.00734 -0.00321 30 10 O 1S 0.38054 -0.21631 0.61731 -0.07581 0.03554 31 1PX -0.12129 -0.03939 -0.10596 0.01915 0.03749 32 1PY 0.16580 -0.03560 0.17025 -0.03688 -0.03338 33 1PZ 0.08653 -0.05815 0.03300 0.02403 0.02380 34 11 O 1S 0.46274 0.40682 -0.38589 -0.02774 0.07630 35 1PX 0.25083 0.14053 -0.09903 -0.01003 0.00910 36 1PY -0.04851 -0.00709 -0.02095 0.00249 -0.00684 37 1PZ -0.07109 -0.05440 0.01866 0.01520 -0.01370 38 12 C 1S 0.07717 -0.33125 -0.20272 -0.31857 0.28880 39 1PX -0.03658 0.05967 -0.00520 -0.13755 0.07034 40 1PY 0.00483 -0.00398 -0.01202 -0.09002 -0.19269 41 1PZ 0.01454 -0.03319 -0.02213 0.06773 -0.07202 42 13 C 1S 0.01832 -0.14987 -0.12289 -0.34720 0.30610 43 1PX -0.01550 0.07823 0.04867 0.08864 -0.09071 44 1PY 0.00215 -0.00970 -0.00982 -0.04352 -0.04507 45 1PZ 0.00751 -0.04285 -0.03232 -0.05187 0.03914 46 14 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 47 15 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08968 48 16 C 1S 0.09591 -0.31220 -0.20567 -0.29255 -0.33515 49 1PX -0.03572 0.02282 -0.00694 -0.14012 0.05903 50 1PY -0.02633 0.06634 0.01797 -0.06310 -0.17927 51 1PZ 0.00353 -0.00078 -0.00964 0.08623 -0.06571 52 17 C 1S 0.02725 -0.13591 -0.11833 -0.31356 -0.33670 53 1PX -0.01406 0.03615 0.02339 0.02107 0.08533 54 1PY -0.01846 0.07562 0.05402 0.10386 0.07291 55 1PZ 0.00298 -0.00847 -0.00911 0.00723 -0.03916 56 18 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 57 19 H 1S 0.00969 -0.04320 -0.04042 -0.10477 -0.14793 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.29101 0.27482 -0.05397 -0.15728 0.20192 2 1PX -0.03892 -0.05559 -0.02955 0.02269 -0.10865 3 1PY 0.18128 -0.22788 0.22439 -0.04587 0.08961 4 1PZ 0.02156 0.06785 -0.00051 -0.07957 0.08439 5 2 C 1S 0.27442 -0.24970 0.27639 0.03120 -0.13712 6 1PX -0.11084 -0.08293 -0.11754 -0.00700 -0.19284 7 1PY -0.09739 -0.06293 0.14262 0.07564 -0.14524 8 1PZ 0.10492 0.08882 0.10143 -0.12677 0.12189 9 3 C 1S -0.33717 -0.19083 0.25701 0.01053 0.12449 10 1PX 0.09978 -0.10034 0.00884 -0.02737 0.19027 11 1PY 0.07615 -0.08592 -0.18247 -0.07815 0.11425 12 1PZ -0.08854 0.09584 -0.09867 0.12711 -0.14075 13 4 C 1S -0.25404 0.31612 -0.10317 0.12724 -0.23284 14 1PX -0.10201 -0.13684 0.08784 0.03480 0.00720 15 1PY 0.12108 0.02036 -0.09785 -0.09383 0.15078 16 1PZ 0.15136 0.15804 -0.14990 -0.04459 0.01540 17 5 H 1S 0.15102 0.17473 -0.01382 -0.11608 0.17399 18 6 H 1S -0.12288 0.19088 -0.04570 0.08861 -0.18384 19 7 H 1S -0.14886 -0.08233 0.24118 -0.00364 0.06487 20 8 H 1S 0.11843 -0.10620 0.24489 0.03024 -0.06848 21 9 S 1S 0.03617 -0.02965 -0.05042 0.48303 0.18346 22 1PX 0.03570 -0.03718 -0.00153 0.07596 0.00604 23 1PY 0.00525 -0.05083 0.02051 0.04411 0.00631 24 1PZ 0.02394 -0.05018 0.04850 0.00855 -0.00188 25 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00292 26 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00190 27 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 28 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 29 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00176 30 10 O 1S -0.03826 0.04952 0.10101 -0.46682 -0.17066 31 1PX -0.03848 -0.07465 0.06044 -0.15650 -0.00900 32 1PY 0.04798 0.00618 -0.09038 0.24143 0.09270 33 1PZ -0.03249 -0.03576 0.01851 0.06527 0.03340 34 11 O 1S -0.07644 0.00484 0.03287 -0.46372 -0.18802 35 1PX 0.00414 -0.01111 -0.01147 0.22392 0.10928 36 1PY 0.00240 -0.01337 0.00990 -0.00806 -0.01132 37 1PZ 0.01258 -0.01125 0.02395 -0.05704 -0.02905 38 12 C 1S 0.11433 -0.15251 -0.23521 -0.09447 0.19070 39 1PX 0.19105 0.21736 0.07348 0.05182 -0.08647 40 1PY 0.01454 0.05187 -0.27495 -0.00473 -0.16362 41 1PZ -0.09954 -0.09090 -0.11067 -0.01140 -0.00704 42 13 C 1S 0.36801 0.26029 0.17630 0.10777 -0.22133 43 1PX -0.01916 0.08248 0.11023 0.07725 -0.20027 44 1PY 0.00185 0.04000 -0.12429 -0.01256 -0.03579 45 1PZ 0.01034 -0.03103 -0.08889 -0.03646 0.08852 46 14 H 1S 0.16219 0.12233 0.18649 0.08053 -0.14874 47 15 H 1S 0.15699 0.17645 0.08390 0.07626 -0.19597 48 16 C 1S -0.13669 -0.13257 -0.22260 -0.01152 -0.20529 49 1PX -0.08548 0.19021 -0.12510 -0.08292 0.15204 50 1PY -0.14360 0.18827 0.25550 0.04213 -0.01513 51 1PZ 0.03761 -0.06494 0.12051 0.01195 -0.10743 52 17 C 1S -0.31828 0.32232 0.18888 -0.03287 0.23912 53 1PX 0.02456 0.07423 -0.01269 -0.03138 0.14364 54 1PY 0.02427 0.04531 0.17895 0.01048 0.16597 55 1PZ -0.00797 -0.03195 0.03875 0.00528 -0.06505 56 18 H 1S -0.12579 0.20263 0.08858 -0.02818 0.20767 57 19 H 1S -0.14102 0.15068 0.19036 -0.00360 0.15956 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 1 1 C 1S -0.03603 0.01081 -0.17099 -0.06861 0.00835 2 1PX 0.21683 -0.13289 0.10669 -0.15196 0.15641 3 1PY 0.05270 0.25676 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0.00000 1.12360 43 1PX 0.00000 0.00000 1.03870 44 1PY 0.00000 0.00000 0.00000 1.14753 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01776 46 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 H 1S 0.84181 47 15 H 1S 0.00000 0.83967 48 16 C 1S 0.00000 0.00000 1.08530 49 1PX 0.00000 0.00000 0.00000 0.93229 50 1PY 0.00000 0.00000 0.00000 0.00000 0.94338 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 0.93960 52 17 C 1S 0.00000 1.12079 53 1PX 0.00000 0.00000 1.11313 54 1PY 0.00000 0.00000 0.00000 1.06564 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10122 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 0.83810 57 19 H 1S 0.00000 0.83867 Gross orbital populations: 1 1 1 C 1S 1.11122 2 1PX 0.96949 3 1PY 0.95410 4 1PZ 0.96206 5 2 C 1S 1.12157 6 1PX 1.06008 7 1PY 1.07334 8 1PZ 1.09467 9 3 C 1S 1.12800 10 1PX 0.85589 11 1PY 0.99624 12 1PZ 0.89704 13 4 C 1S 1.10465 14 1PX 1.12402 15 1PY 1.06633 16 1PZ 1.05871 17 5 H 1S 0.85344 18 6 H 1S 0.82742 19 7 H 1S 0.85487 20 8 H 1S 0.82859 21 9 S 1S 1.87621 22 1PX 0.78380 23 1PY 0.86205 24 1PZ 0.82469 25 1D 0 0.05996 26 1D+1 0.09233 27 1D-1 0.03759 28 1D+2 0.10778 29 1D-2 0.16573 30 10 O 1S 1.88900 31 1PX 1.56521 32 1PY 1.57739 33 1PZ 1.59257 34 11 O 1S 1.87575 35 1PX 1.44272 36 1PY 1.66677 37 1PZ 1.64345 38 12 C 1S 1.10002 39 1PX 0.96570 40 1PY 0.96930 41 1PZ 0.97306 42 13 C 1S 1.12360 43 1PX 1.03870 44 1PY 1.14753 45 1PZ 1.01776 46 14 H 1S 0.84181 47 15 H 1S 0.83967 48 16 C 1S 1.08530 49 1PX 0.93229 50 1PY 0.94338 51 1PZ 0.93960 52 17 C 1S 1.12079 53 1PX 1.11313 54 1PY 1.06564 55 1PZ 1.10122 56 18 H 1S 0.83810 57 19 H 1S 0.83867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996869 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353705 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853438 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827423 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828588 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810145 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.624181 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.628690 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008084 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327582 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.900570 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838104 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838672 Mulliken charges: 1 1 C 0.003131 2 C -0.349661 3 C 0.122832 4 C -0.353705 5 H 0.146562 6 H 0.172577 7 H 0.145134 8 H 0.171412 9 S 1.189855 10 O -0.624181 11 O -0.628690 12 C -0.008084 13 C -0.327582 14 H 0.158193 15 H 0.160329 16 C 0.099430 17 C -0.400776 18 H 0.161896 19 H 0.161328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149693 2 C -0.178249 3 C 0.267965 4 C -0.181128 9 S 1.189855 10 O -0.624181 11 O -0.628690 12 C -0.008084 13 C -0.009060 16 C 0.099430 17 C -0.077552 APT charges: 1 1 C 0.309495 2 C -0.612377 3 C 0.338988 4 C -0.744469 5 H 0.163264 6 H 0.217045 7 H 0.145213 8 H 0.185970 9 S 1.275784 10 O -0.566491 11 O -0.762028 12 C -0.023547 13 C -0.397917 14 H 0.215834 15 H 0.166712 16 C 0.219169 17 C -0.519291 18 H 0.170378 19 H 0.218240 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472759 2 C -0.426407 3 C 0.484201 4 C -0.527424 9 S 1.275784 10 O -0.566491 11 O -0.762028 12 C -0.023547 13 C -0.015371 16 C 0.219169 17 C -0.130674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3389 Z= 0.0817 Tot= 2.4974 N-N= 3.477633730378D+02 E-N=-6.237544859312D+02 KE=-3.449010714900D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170724 -0.928016 2 O -1.109362 -1.039669 3 O -1.070082 -0.910548 4 O -1.018435 -1.022807 5 O -0.994989 -1.003381 6 O -0.902397 -0.909155 7 O -0.850858 -0.862412 8 O -0.774921 -0.775792 9 O -0.749826 -0.639444 10 O -0.719565 -0.713597 11 O -0.636353 -0.628320 12 O -0.612122 -0.580062 13 O -0.603499 -0.608337 14 O -0.586159 -0.493916 15 O -0.547634 -0.401873 16 O -0.543857 -0.468367 17 O -0.528226 -0.520684 18 O -0.521173 -0.435045 19 O -0.514937 -0.520580 20 O -0.494118 -0.478178 21 O -0.473590 -0.384964 22 O -0.457188 -0.441311 23 O -0.444282 -0.383691 24 O -0.437593 -0.394304 25 O -0.426626 -0.333368 26 O -0.405887 -0.387252 27 O -0.375557 -0.363649 28 O -0.350527 -0.278888 29 O -0.314149 -0.337443 30 V -0.032867 -0.297180 31 V -0.015017 -0.161511 32 V 0.014972 -0.156434 33 V 0.024363 -0.268614 34 V 0.047545 -0.207664 35 V 0.079105 -0.202488 36 V 0.097071 -0.079972 37 V 0.130781 -0.220405 38 V 0.134648 -0.223531 39 V 0.148245 -0.239207 40 V 0.163240 -0.183416 41 V 0.169335 -0.213330 42 V 0.184620 -0.243092 43 V 0.193206 -0.210254 44 V 0.202723 -0.185522 45 V 0.207499 -0.241321 46 V 0.209041 -0.240922 47 V 0.211130 -0.227794 48 V 0.215970 -0.239461 49 V 0.219398 -0.240652 50 V 0.221914 -0.234875 51 V 0.226227 -0.247090 52 V 0.233678 -0.249050 53 V 0.269973 -0.070477 54 V 0.280105 -0.125987 55 V 0.285791 -0.105894 56 V 0.291398 -0.109251 57 V 0.322463 -0.042694 Total kinetic energy from orbitals=-3.449010714900D+01 Exact polarizability: 120.730 -11.411 119.327 -18.441 3.489 76.852 Approx polarizability: 95.242 -15.575 98.096 -20.928 3.373 65.973 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 --- -453.3819 -1.4374 -1.1320 -0.1892 0.2167 0.4242 Low frequencies --- 1.7542 57.3859 91.8990 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2505069 41.3793966 34.4250680 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 -- -453.3819 57.3859 91.8990 Red. masses -- 9.1970 3.7855 7.4141 Frc consts -- 1.1138 0.0073 0.0369 IR Inten -- 35.5238 0.1060 6.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 2 6 0.20 0.01 0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 3 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 4 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 0.10 -0.11 0.06 5 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 6 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 7 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 8 1 0.11 0.04 0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 9 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 10 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 -0.06 -0.16 0.13 11 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 12 6 0.01 -0.03 0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 13 6 0.00 0.02 -0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 14 1 0.04 0.02 0.03 0.21 -0.08 0.34 -0.01 0.12 -0.08 15 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 16 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 17 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 18 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 19 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 4 5 6 A A A Frequencies -- 145.7929 175.8497 222.9849 Red. masses -- 6.3135 10.7399 5.6714 Frc consts -- 0.0791 0.1957 0.1661 IR Inten -- 4.2274 6.3303 16.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 2 6 0.01 -0.01 0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 3 6 -0.06 -0.04 0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 4 6 -0.13 -0.02 0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 5 1 -0.08 0.00 0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 6 1 -0.19 -0.01 0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 7 1 -0.06 -0.05 0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 8 1 0.07 -0.01 0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 9 16 0.14 0.10 0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 10 8 0.23 0.17 -0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 11 8 0.09 -0.22 -0.04 0.35 0.12 0.55 0.06 -0.06 -0.05 12 6 -0.06 -0.04 0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 13 6 -0.19 -0.03 -0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 14 1 -0.26 -0.03 -0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 15 1 -0.24 -0.02 -0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 16 6 -0.04 -0.03 0.05 -0.06 0.03 0.00 0.04 0.09 0.09 17 6 -0.15 -0.01 -0.17 -0.10 0.05 0.01 0.05 0.07 0.00 18 1 -0.23 -0.01 -0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 19 1 -0.16 0.01 -0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 7 8 9 A A A Frequencies -- 261.7386 307.3353 329.3003 Red. masses -- 4.4659 12.7460 2.6944 Frc consts -- 0.1803 0.7093 0.1721 IR Inten -- 0.1931 57.4625 7.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 2 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 3 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 4 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 5 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 6 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 7 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 8 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 9 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 10 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 11 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 12 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 13 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 14 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.37 -0.03 15 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 16 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 17 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 18 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 19 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.19 10 11 12 A A A Frequencies -- 340.1491 402.0486 429.1159 Red. masses -- 11.7561 2.5723 3.0363 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 82.0070 0.1844 7.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 0.08 0.08 0.10 -0.05 -0.01 -0.06 2 6 -0.13 0.06 -0.14 0.05 0.00 -0.05 0.07 0.01 0.09 3 6 0.01 -0.08 0.03 -0.03 -0.05 0.02 0.04 -0.05 0.03 4 6 -0.02 0.07 -0.01 -0.14 0.06 -0.03 -0.03 -0.03 -0.03 5 1 0.17 0.11 0.13 0.25 0.17 0.25 -0.12 -0.02 -0.12 6 1 -0.04 0.10 0.07 -0.36 0.11 -0.13 -0.05 -0.01 -0.02 7 1 0.02 -0.11 0.10 -0.10 -0.09 0.06 0.13 -0.10 0.13 8 1 -0.12 0.09 -0.16 0.14 0.05 -0.08 0.16 0.01 0.21 9 16 0.19 -0.09 0.37 -0.01 0.01 -0.02 0.00 0.00 -0.01 10 8 -0.13 0.00 -0.42 0.00 0.00 0.03 0.10 0.03 0.15 11 8 0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 0.01 12 6 -0.16 -0.01 -0.14 0.07 -0.12 -0.03 -0.12 0.03 -0.20 13 6 -0.02 0.05 0.10 0.10 0.09 -0.04 0.00 -0.02 0.05 14 1 0.19 0.04 0.33 0.32 0.19 -0.06 0.22 -0.11 0.46 15 1 -0.12 0.13 0.08 -0.10 0.27 -0.02 -0.09 0.02 -0.13 16 6 -0.15 0.03 -0.21 0.03 -0.12 -0.08 -0.11 0.04 -0.19 17 6 0.03 -0.03 0.06 -0.12 -0.01 0.08 0.02 0.01 0.06 18 1 0.09 -0.06 0.15 -0.08 0.24 0.20 -0.12 0.07 -0.17 19 1 0.13 -0.04 0.19 -0.35 -0.13 0.16 0.27 -0.09 0.50 13 14 15 A A A Frequencies -- 454.9068 492.4207 550.1904 Red. masses -- 2.7985 3.6326 3.5550 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3071 3.6355 2.4779 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 4 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 5 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 6 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 7 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 8 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 9 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 10 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 11 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 12 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 13 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 14 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 15 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 16 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 17 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 18 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 19 1 0.07 0.15 -0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 17 18 A A A Frequencies -- 599.2454 604.6154 721.5765 Red. masses -- 1.1494 1.4050 3.4744 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.5071 4.0181 4.1276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.04 0.03 -0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 -0.06 -0.02 0.06 0.00 0.03 0.05 0.06 3 6 0.04 -0.02 0.03 -0.01 -0.03 -0.06 -0.05 0.05 -0.01 4 6 -0.03 0.00 -0.02 0.05 0.03 -0.03 0.03 -0.04 0.05 5 1 0.09 0.02 0.07 0.01 -0.02 -0.06 -0.04 0.00 -0.10 6 1 -0.11 0.02 -0.07 0.03 0.05 0.01 0.06 -0.04 0.08 7 1 0.08 -0.03 0.06 -0.10 0.02 -0.16 -0.25 0.17 -0.26 8 1 -0.12 0.00 -0.14 -0.08 0.06 -0.08 0.23 0.03 0.33 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.01 0.01 0.00 0.02 -0.04 0.09 0.16 -0.05 0.26 13 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 -0.04 14 1 -0.18 0.06 -0.30 0.22 -0.11 0.47 -0.21 0.08 -0.41 15 1 0.16 -0.08 0.30 -0.32 0.12 -0.54 0.07 -0.03 0.03 16 6 0.02 0.00 0.04 0.02 -0.02 0.08 -0.18 0.03 -0.26 17 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.03 0.03 18 1 -0.31 0.08 -0.51 -0.22 0.04 -0.30 -0.04 -0.01 -0.02 19 1 0.30 -0.08 0.45 0.12 -0.06 0.24 0.21 -0.10 0.39 19 20 21 A A A Frequencies -- 783.7270 824.2725 840.9516 Red. masses -- 1.3367 5.2223 3.0403 Frc consts -- 0.4837 2.0905 1.2668 IR Inten -- 115.6806 0.1226 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 4 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 5 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.08 0.14 -0.16 6 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 7 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 8 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 9 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 11 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 13 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 14 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 15 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 16 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 17 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 18 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 19 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.5506 920.2076 945.9450 Red. masses -- 2.6214 1.4089 1.5571 Frc consts -- 1.1517 0.7029 0.8209 IR Inten -- 4.6583 4.4365 7.6724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 4 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 5 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 6 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 7 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 8 1 -0.05 0.01 -0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 9 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 10 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 11 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 12 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 13 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 14 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 15 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 16 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 17 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 18 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 19 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 25 26 27 A A A Frequencies -- 950.0922 981.7903 988.0785 Red. masses -- 1.5578 1.6258 1.5649 Frc consts -- 0.8285 0.9233 0.9002 IR Inten -- 3.4851 13.4443 44.0828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 4 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 5 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 6 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 7 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 8 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.29 9 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 10 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 11 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 12 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 13 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 14 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 15 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 16 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 17 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 18 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 19 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1026.0048 1039.1608 1137.3082 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1732 115.9220 13.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 5 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 6 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 7 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 8 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 13 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 14 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 15 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 16 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 17 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 18 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 19 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 31 32 33 A A A Frequencies -- 1146.7270 1160.5705 1182.5774 Red. masses -- 1.4846 11.1946 1.0783 Frc consts -- 1.1502 8.8839 0.8885 IR Inten -- 40.8575 200.9757 2.6816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 3 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 4 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 5 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 6 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 7 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 8 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 9 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 10 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 11 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 12 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 13 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 14 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 15 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 16 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 17 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 18 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 19 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.5291 1305.5680 1328.9160 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2952 IR Inten -- 0.3018 15.3376 17.5578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 3 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 4 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 5 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 6 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 7 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 8 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 13 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 14 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 15 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 16 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 17 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 18 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 19 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 37 38 39 A A A Frequencies -- 1344.2710 1371.2828 1435.2597 Red. masses -- 1.3860 2.4112 4.2109 Frc consts -- 1.4757 2.6714 5.1108 IR Inten -- 5.1507 31.9584 6.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 -0.06 0.00 0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 4 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 5 1 -0.02 0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 6 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 7 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 8 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.06 0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 13 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 14 1 0.31 0.21 -0.12 0.36 0.24 -0.13 0.00 0.00 0.00 15 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 16 6 0.06 0.01 -0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 17 6 0.02 0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 18 1 0.03 -0.45 -0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 19 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1499.9961 1604.9089 1763.8535 Red. masses -- 10.2213 8.7245 9.9427 Frc consts -- 13.5499 13.2401 18.2256 IR Inten -- 258.6599 48.8253 7.7118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 5 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 8 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 9 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 13 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 15 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.08 -0.10 0.02 16 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 17 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 18 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 19 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.1943 2723.4161 2729.5726 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0617 4.7830 4.8046 IR Inten -- 7.0373 37.1297 41.5649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 6 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 14 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 15 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 16 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.12 0.22 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 18 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 19 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 46 47 48 A A A Frequencies -- 2736.1520 2739.2783 2750.0860 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5954 34.8364 135.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 6 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 7 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 8 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 18 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 19 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2437 2780.2965 2790.1340 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5165 217.5075 151.8344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 6 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 7 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 8 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 14 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 15 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 18 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 19 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1157.827841915.313952100.89598 X 0.99861 0.02362 -0.04719 Y -0.02260 0.99950 0.02200 Z 0.04769 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55873 0.94227 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.2 (Joules/Mol) 82.43265 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.22 209.76 253.01 320.83 (Kelvin) 376.58 442.19 473.79 489.40 578.46 617.40 654.51 708.48 791.60 862.18 869.91 1038.19 1127.61 1185.94 1209.94 1242.46 1323.97 1361.00 1366.97 1412.58 1421.62 1476.19 1495.12 1636.33 1649.88 1669.80 1701.46 1790.60 1878.42 1912.01 1934.10 1972.97 2065.02 2158.16 2309.10 2537.79 2544.03 3918.38 3927.24 3936.71 3941.21 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103202D-43 -43.986311 -101.282225 Total V=0 0.273633D+17 16.437168 37.847979 Vib (Bot) 0.156021D-57 -57.806816 -133.105113 Vib (Bot) 1 0.359956D+01 0.556250 1.280813 Vib (Bot) 2 0.223655D+01 0.349578 0.804934 Vib (Bot) 3 0.139247D+01 0.143785 0.331077 Vib (Bot) 4 0.114379D+01 0.058347 0.134348 Vib (Bot) 5 0.885956D+00 -0.052588 -0.121088 Vib (Bot) 6 0.741447D+00 -0.129920 -0.299152 Vib (Bot) 7 0.616214D+00 -0.210268 -0.484160 Vib (Bot) 8 0.567648D+00 -0.245921 -0.566254 Vib (Bot) 9 0.545842D+00 -0.262933 -0.605426 Vib (Bot) 10 0.442655D+00 -0.353935 -0.814965 Vib (Bot) 11 0.406321D+00 -0.391131 -0.900611 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.336004D+00 -0.473655 -1.090632 Vib (Bot) 14 0.285181D+00 -0.544879 -1.254631 Vib (Bot) 15 0.249373D+00 -0.603150 -1.388805 Vib (Bot) 16 0.245793D+00 -0.609430 -1.403264 Vib (V=0) 0.413679D+03 2.616664 6.025091 Vib (V=0) 1 0.413413D+01 0.616384 1.419276 Vib (V=0) 2 0.279176D+01 0.445877 1.026671 Vib (V=0) 3 0.197952D+01 0.296559 0.682852 Vib (V=0) 4 0.174830D+01 0.242616 0.558645 Vib (V=0) 5 0.151731D+01 0.181074 0.416939 Vib (V=0) 6 0.139428D+01 0.144351 0.332381 Vib (V=0) 7 0.129355D+01 0.111783 0.257390 Vib (V=0) 8 0.125645D+01 0.099147 0.228294 Vib (V=0) 9 0.124023D+01 0.093503 0.215298 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114428D+01 0.058532 0.134776 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110241D+01 0.042343 0.097499 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772664D+06 5.887991 13.557600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001490 0.000005776 0.000005645 2 6 0.000000149 0.000002048 0.000007590 3 6 -0.000001932 -0.000003952 0.000012309 4 6 0.000007217 -0.000002330 -0.000010757 5 1 -0.000000324 0.000000070 -0.000000714 6 1 -0.000000256 -0.000000052 -0.000000483 7 1 -0.000002845 0.000001322 -0.000000765 8 1 0.000001762 0.000002072 0.000001959 9 16 0.000004511 -0.000017035 -0.000008454 10 8 -0.000012236 0.000012791 -0.000006243 11 8 -0.000001276 -0.000001339 -0.000000237 12 6 0.000003993 -0.000001466 0.000000589 13 6 0.000001131 -0.000000063 -0.000000653 14 1 -0.000000009 0.000000064 0.000000094 15 1 0.000000055 -0.000000117 -0.000000032 16 6 0.000001288 0.000001054 -0.000000624 17 6 0.000000021 0.000001041 0.000000751 18 1 0.000000113 0.000000024 -0.000000009 19 1 0.000000127 0.000000093 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017035 RMS 0.000004699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013477 RMS 0.000002482 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03951 0.00197 0.00542 0.01030 0.01101 Eigenvalues --- 0.01471 0.01598 0.01781 0.01879 0.01949 Eigenvalues --- 0.02258 0.02423 0.02629 0.03171 0.04168 Eigenvalues --- 0.04363 0.04446 0.04895 0.05911 0.06552 Eigenvalues --- 0.06903 0.07358 0.08521 0.08583 0.09901 Eigenvalues --- 0.10373 0.10654 0.10713 0.10789 0.12766 Eigenvalues --- 0.14661 0.15050 0.16893 0.25871 0.26170 Eigenvalues --- 0.26761 0.26843 0.26967 0.27634 0.27935 Eigenvalues --- 0.28062 0.32376 0.34330 0.35817 0.38360 Eigenvalues --- 0.44618 0.50380 0.51258 0.58653 0.75687 Eigenvalues --- 0.76550 Eigenvectors required to have negative eigenvalues: R9 R5 R12 D27 D33 1 0.73398 0.45090 -0.15661 -0.14909 0.14621 D28 D3 D17 R7 R2 1 -0.13784 0.12796 -0.11950 -0.11726 0.11717 Angle between quadratic step and forces= 81.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014587 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 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R2 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 4.35587 0.00001 0.00000 0.00006 0.00006 4.35592 R6 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R7 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R8 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R9 3.67332 0.00001 0.00000 -0.00027 -0.00027 3.67305 R10 2.81289 0.00000 0.00000 0.00002 0.00002 2.81291 R11 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.78072 -0.00001 0.00000 0.00001 0.00001 2.78073 R13 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A5 1.62492 0.00000 0.00000 -0.00007 -0.00007 1.62485 A6 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A7 1.82153 0.00000 0.00000 0.00009 0.00009 1.82161 A8 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A9 1.58792 0.00000 0.00000 0.00004 0.00004 1.58796 A10 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A11 1.70016 0.00000 0.00000 0.00008 0.00008 1.70025 A12 2.08774 0.00000 0.00000 -0.00004 -0.00004 2.08770 A13 1.66698 0.00000 0.00000 -0.00008 -0.00008 1.66690 A14 2.04567 0.00000 0.00000 0.00001 0.00001 2.04569 A15 1.58663 0.00000 0.00000 0.00009 0.00009 1.58672 A16 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A17 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A18 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11449 A19 1.68415 0.00000 0.00000 0.00001 0.00001 1.68416 A20 1.80397 0.00000 0.00000 0.00001 0.00001 1.80399 A21 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A22 2.08080 0.00000 0.00000 -0.00003 -0.00003 2.08077 A23 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A24 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01237 A25 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A29 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A30 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A31 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A32 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A33 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04727 0.00000 0.00000 -0.00001 -0.00001 3.04726 D2 1.15307 0.00000 0.00000 -0.00007 -0.00007 1.15301 D3 -0.46916 0.00000 0.00000 -0.00008 -0.00008 -0.46924 D4 0.04168 0.00000 0.00000 0.00003 0.00003 0.04170 D5 -1.85252 0.00000 0.00000 -0.00003 -0.00003 -1.85255 D6 2.80843 0.00000 0.00000 -0.00004 -0.00004 2.80839 D7 -0.00410 0.00000 0.00000 0.00004 0.00004 -0.00406 D8 -2.98924 0.00000 0.00000 0.00004 0.00004 -2.98920 D9 3.00294 0.00000 0.00000 0.00001 0.00001 3.00296 D10 0.01781 0.00000 0.00000 0.00001 0.00001 0.01782 D11 -1.07589 0.00000 0.00000 -0.00017 -0.00017 -1.07605 D12 1.23283 0.00000 0.00000 -0.00021 -0.00021 1.23262 D13 3.07880 0.00000 0.00000 -0.00017 -0.00017 3.07863 D14 -0.89567 0.00000 0.00000 -0.00021 -0.00021 -0.89588 D15 1.02452 0.00000 0.00000 -0.00018 -0.00018 1.02434 D16 -2.94996 0.00000 0.00000 -0.00022 -0.00022 -2.95018 D17 0.41279 0.00000 0.00000 -0.00005 -0.00005 0.41275 D18 -2.72385 0.00000 0.00000 -0.00004 -0.00004 -2.72388 D19 -3.09129 0.00000 0.00000 -0.00011 -0.00011 -3.09140 D20 0.05525 0.00000 0.00000 -0.00010 -0.00010 0.05515 D21 -1.23067 0.00000 0.00000 0.00001 0.00001 -1.23066 D22 1.91588 0.00000 0.00000 0.00001 0.00001 1.91589 D23 -2.91553 0.00000 0.00000 0.00000 0.00000 -2.91553 D24 0.06798 0.00000 0.00000 0.00000 0.00000 0.06798 D25 -1.15147 0.00000 0.00000 -0.00004 -0.00004 -1.15151 D26 1.83205 0.00000 0.00000 -0.00004 -0.00004 1.83201 D27 0.51179 0.00000 0.00000 0.00010 0.00010 0.51189 D28 -2.78788 0.00000 0.00000 0.00010 0.00010 -2.78777 D29 0.89835 0.00000 0.00000 -0.00021 -0.00021 0.89814 D30 3.03670 0.00000 0.00000 -0.00021 -0.00021 3.03648 D31 -1.19664 0.00000 0.00000 -0.00019 -0.00019 -1.19683 D32 2.58989 0.00000 0.00000 -0.00023 -0.00023 2.58967 D33 -0.53448 0.00000 0.00000 -0.00022 -0.00022 -0.53469 D34 -0.27722 0.00000 0.00000 -0.00012 -0.00012 -0.27734 D35 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D36 -1.96442 0.00000 0.00000 -0.00008 -0.00008 -1.96450 D37 1.19440 0.00000 0.00000 -0.00007 -0.00007 1.19432 D38 0.11384 0.00000 0.00000 0.00023 0.00023 0.11408 D39 -1.85610 0.00000 0.00000 0.00022 0.00022 -1.85587 D40 0.02708 0.00000 0.00000 0.00001 0.00001 0.02709 D41 -3.11140 0.00000 0.00000 0.00002 0.00002 -3.11138 D42 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13331 D43 0.01140 0.00000 0.00000 0.00001 0.00001 0.01140 D44 0.07291 0.00000 0.00000 0.00018 0.00018 0.07309 D45 -3.07374 0.00000 0.00000 0.00017 0.00017 -3.07357 D46 -3.05080 0.00000 0.00000 0.00019 0.00019 -3.05061 D47 0.08573 0.00000 0.00000 0.00018 0.00018 0.08592 D48 3.13570 0.00000 0.00000 0.00001 0.00001 3.13571 D49 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D50 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00051 D51 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.881165D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,9) 2.305 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4778 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(3,10) 1.9438 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4715 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4297 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3399 -DE/DX = 0.0 ! ! R15 R(12,16) 1.488 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3414 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8069 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4023 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3356 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9017 -DE/DX = 0.0 ! ! A5 A(1,2,9) 93.101 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2288 -DE/DX = 0.0 ! ! A7 A(8,2,9) 104.3659 -DE/DX = 0.0 ! ! A8 A(8,2,16) 116.4887 -DE/DX = 0.0 ! ! A9 A(9,2,16) 90.9812 -DE/DX = 0.0 ! ! A10 A(4,3,7) 121.213 -DE/DX = 0.0 ! ! A11 A(4,3,10) 97.4121 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6189 -DE/DX = 0.0 ! ! A13 A(7,3,10) 95.5111 -DE/DX = 0.0 ! ! A14 A(7,3,12) 117.2085 -DE/DX = 0.0 ! ! A15 A(10,3,12) 90.9074 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0593 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1632 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.1515 -DE/DX = 0.0 ! ! A19 A(2,9,10) 96.4945 -DE/DX = 0.0 ! ! A20 A(2,9,11) 103.3601 -DE/DX = 0.0 ! ! A21 A(10,9,11) 128.6238 -DE/DX = 0.0 ! ! A22 A(3,10,9) 119.2209 -DE/DX = 0.0 ! ! A23 A(3,12,13) 120.6509 -DE/DX = 0.0 ! ! A24 A(3,12,16) 115.302 -DE/DX = 0.0 ! ! A25 A(13,12,16) 124.0392 -DE/DX = 0.0 ! ! A26 A(12,13,14) 123.4457 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.517 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.0371 -DE/DX = 0.0 ! ! A29 A(2,16,12) 115.2059 -DE/DX = 0.0 ! ! A30 A(2,16,17) 121.4618 -DE/DX = 0.0 ! ! A31 A(12,16,17) 123.3317 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.675 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.4098 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.5955 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 66.0663 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -26.8809 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 2.3878 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -106.1414 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 160.9114 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.235 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -171.2708 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 172.056 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 1.0203 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -61.6437 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 70.6357 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) 176.4025 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -51.3181 -DE/DX = 0.0 ! ! D15 D(16,2,9,10) 58.7006 -DE/DX = 0.0 ! ! D16 D(16,2,9,11) -169.02 -DE/DX = 0.0 ! ! D17 D(1,2,16,12) 23.6513 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -156.0649 -DE/DX = 0.0 ! ! D19 D(8,2,16,12) -177.118 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) 3.1657 -DE/DX = 0.0 ! ! D21 D(9,2,16,12) -70.5119 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 109.7719 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -167.0477 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 3.8952 -DE/DX = 0.0 ! ! D25 D(10,3,4,1) -65.9742 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) 104.9687 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 29.3234 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -159.7337 -DE/DX = 0.0 ! ! D29 D(4,3,10,9) 51.4717 -DE/DX = 0.0 ! ! D30 D(7,3,10,9) 173.9898 -DE/DX = 0.0 ! ! D31 D(12,3,10,9) -68.5624 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 148.3898 -DE/DX = 0.0 ! ! D33 D(4,3,12,16) -30.6232 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -15.8834 -DE/DX = 0.0 ! ! D35 D(7,3,12,16) 165.1035 -DE/DX = 0.0 ! ! D36 D(10,3,12,13) -112.553 -DE/DX = 0.0 ! ! D37 D(10,3,12,16) 68.4339 -DE/DX = 0.0 ! ! D38 D(2,9,10,3) 6.5228 -DE/DX = 0.0 ! ! D39 D(11,9,10,3) -106.3464 -DE/DX = 0.0 ! ! D40 D(3,12,13,14) 1.5517 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) -178.2701 -DE/DX = 0.0 ! ! D42 D(16,12,13,14) -179.525 -DE/DX = 0.0 ! ! D43 D(16,12,13,15) 0.6531 -DE/DX = 0.0 ! ! D44 D(3,12,16,2) 4.1773 -DE/DX = 0.0 ! ! D45 D(3,12,16,17) -176.1124 -DE/DX = 0.0 ! ! D46 D(13,12,16,2) -174.7981 -DE/DX = 0.0 ! ! D47 D(13,12,16,17) 4.9122 -DE/DX = 0.0 ! ! D48 D(2,16,17,18) 179.6626 -DE/DX = 0.0 ! ! D49 D(2,16,17,19) 0.4241 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) -0.0301 -DE/DX = 0.0 ! ! 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:38:52 2018.