Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E 3 Exo Ring Product Minimum PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.97316 2.89112 -0.40594 C -2.429 4.25925 -0.05017 C -1.30461 5.2886 -0.18122 C -0.73157 5.19244 -1.57259 C -0.36142 3.95845 -1.95259 C -0.56786 2.87121 -0.94916 C -2.70129 1.781 -0.25755 C -3.66159 4.59247 0.33242 H -1.57951 6.31224 0.14158 H -0.62626 6.09198 -2.16079 H 0.09985 3.7082 -2.90088 H -0.24613 1.87725 -1.30802 H -2.35266 0.79543 -0.52781 H -3.95413 5.60242 0.58514 S 0.46633 3.40027 0.53001 O 1.04564 2.53357 1.54684 O -0.29004 4.89972 0.77379 H -3.70624 1.77684 0.14011 H -4.47233 3.88235 0.42328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 estimate D2E/DX2 ! ! R2 R(1,6) 1.5068 estimate D2E/DX2 ! ! R3 R(1,7) 1.3359 estimate D2E/DX2 ! ! R4 R(2,3) 1.53 estimate D2E/DX2 ! ! R5 R(2,8) 1.3329 estimate D2E/DX2 ! ! R6 R(3,4) 1.5078 estimate D2E/DX2 ! ! R7 R(3,9) 1.108 estimate D2E/DX2 ! ! R8 R(3,17) 1.4466 estimate D2E/DX2 ! ! R9 R(4,5) 1.3432 estimate D2E/DX2 ! ! R10 R(4,10) 1.0799 estimate D2E/DX2 ! ! R11 R(5,6) 1.4938 estimate D2E/DX2 ! ! R12 R(5,11) 1.0838 estimate D2E/DX2 ! ! R13 R(6,12) 1.1047 estimate D2E/DX2 ! ! R14 R(6,15) 1.8808 estimate D2E/DX2 ! ! R15 R(7,13) 1.0798 estimate D2E/DX2 ! ! R16 R(7,18) 1.0808 estimate D2E/DX2 ! ! R17 R(8,14) 1.0814 estimate D2E/DX2 ! ! R18 R(8,19) 1.0816 estimate D2E/DX2 ! ! R19 R(15,16) 1.4563 estimate D2E/DX2 ! ! R20 R(15,17) 1.697 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.6285 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.859 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.5085 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.9401 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.649 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4094 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.3862 estimate D2E/DX2 ! ! A8 A(2,3,9) 114.4737 estimate D2E/DX2 ! ! A9 A(2,3,17) 106.1419 estimate D2E/DX2 ! ! A10 A(4,3,9) 114.9638 estimate D2E/DX2 ! ! A11 A(4,3,17) 108.9958 estimate D2E/DX2 ! ! A12 A(9,3,17) 103.2993 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.1109 estimate D2E/DX2 ! ! A14 A(3,4,10) 119.1136 estimate D2E/DX2 ! ! A15 A(5,4,10) 125.7527 estimate D2E/DX2 ! ! A16 A(4,5,6) 116.1382 estimate D2E/DX2 ! ! A17 A(4,5,11) 125.2354 estimate D2E/DX2 ! ! A18 A(6,5,11) 118.5864 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.1887 estimate D2E/DX2 ! ! A20 A(1,6,12) 113.6186 estimate D2E/DX2 ! ! A21 A(1,6,15) 103.0371 estimate D2E/DX2 ! ! A22 A(5,6,12) 113.3549 estimate D2E/DX2 ! ! A23 A(5,6,15) 104.3325 estimate D2E/DX2 ! ! A24 A(12,6,15) 110.3925 estimate D2E/DX2 ! ! A25 A(1,7,13) 123.6908 estimate D2E/DX2 ! ! A26 A(1,7,18) 123.4282 estimate D2E/DX2 ! ! A27 A(13,7,18) 112.8796 estimate D2E/DX2 ! ! A28 A(2,8,14) 123.4153 estimate D2E/DX2 ! ! A29 A(2,8,19) 123.5832 estimate D2E/DX2 ! ! A30 A(14,8,19) 113.0014 estimate D2E/DX2 ! ! A31 A(6,15,16) 126.9033 estimate D2E/DX2 ! ! A32 A(6,15,17) 96.687 estimate D2E/DX2 ! ! A33 A(16,15,17) 127.0753 estimate D2E/DX2 ! ! A34 A(3,17,15) 117.0836 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -6.2115 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 173.3452 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 173.0786 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -7.3647 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -45.2242 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -174.5366 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 66.0162 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 135.4666 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 6.1541 estimate D2E/DX2 ! ! D10 D(7,1,6,15) -113.293 estimate D2E/DX2 ! ! D11 D(2,1,7,13) 179.6519 estimate D2E/DX2 ! ! D12 D(2,1,7,18) 0.1069 estimate D2E/DX2 ! ! D13 D(6,1,7,13) -1.1251 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 179.3299 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 54.2517 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -175.9604 estimate D2E/DX2 ! ! D17 D(1,2,3,17) -62.7032 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -125.3216 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 4.4664 estimate D2E/DX2 ! ! D20 D(8,2,3,17) 117.7235 estimate D2E/DX2 ! ! D21 D(1,2,8,14) 179.8973 estimate D2E/DX2 ! ! D22 D(1,2,8,19) -0.0517 estimate D2E/DX2 ! ! D23 D(3,2,8,14) -0.5898 estimate D2E/DX2 ! ! D24 D(3,2,8,19) 179.4612 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -52.3236 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 129.3109 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 178.1608 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.2048 estimate D2E/DX2 ! ! D29 D(17,3,4,5) 62.7808 estimate D2E/DX2 ! ! D30 D(17,3,4,10) -115.5847 estimate D2E/DX2 ! ! D31 D(2,3,17,15) 63.5325 estimate D2E/DX2 ! ! D32 D(4,3,17,15) -53.0132 estimate D2E/DX2 ! ! D33 D(9,3,17,15) -175.6986 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -0.0872 estimate D2E/DX2 ! ! D35 D(3,4,5,11) -177.744 estimate D2E/DX2 ! ! D36 D(10,4,5,6) 178.1532 estimate D2E/DX2 ! ! D37 D(10,4,5,11) 0.4964 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.6817 estimate D2E/DX2 ! ! D39 D(4,5,6,12) -179.8663 estimate D2E/DX2 ! ! D40 D(4,5,6,15) -59.7295 estimate D2E/DX2 ! ! D41 D(11,5,6,1) -131.4978 estimate D2E/DX2 ! ! D42 D(11,5,6,12) -2.0458 estimate D2E/DX2 ! ! D43 D(11,5,6,15) 118.091 estimate D2E/DX2 ! ! D44 D(1,6,15,16) 89.3886 estimate D2E/DX2 ! ! D45 D(1,6,15,17) -58.5103 estimate D2E/DX2 ! ! D46 D(5,6,15,16) -154.3745 estimate D2E/DX2 ! ! D47 D(5,6,15,17) 57.7265 estimate D2E/DX2 ! ! D48 D(12,6,15,16) -32.2677 estimate D2E/DX2 ! ! D49 D(12,6,15,17) 179.8334 estimate D2E/DX2 ! ! D50 D(6,15,17,3) -3.8875 estimate D2E/DX2 ! ! D51 D(16,15,17,3) -151.705 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973161 2.891115 -0.405938 2 6 0 -2.429005 4.259250 -0.050175 3 6 0 -1.304612 5.288596 -0.181217 4 6 0 -0.731566 5.192442 -1.572593 5 6 0 -0.361421 3.958450 -1.952586 6 6 0 -0.567864 2.871209 -0.949165 7 6 0 -2.701295 1.781002 -0.257553 8 6 0 -3.661586 4.592466 0.332420 9 1 0 -1.579507 6.312238 0.141580 10 1 0 -0.626259 6.091979 -2.160793 11 1 0 0.099846 3.708203 -2.900885 12 1 0 -0.246131 1.877246 -1.308024 13 1 0 -2.352665 0.795430 -0.527812 14 1 0 -3.954129 5.602422 0.585140 15 16 0 0.466328 3.400270 0.530012 16 8 0 1.045637 2.533565 1.546844 17 8 0 -0.290037 4.899715 0.773791 18 1 0 -3.706244 1.776841 0.140105 19 1 0 -4.472332 3.882354 0.423279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485313 0.000000 3 C 2.499074 1.530028 0.000000 4 C 2.863346 2.463717 1.507831 0.000000 5 C 2.475688 2.825695 2.407622 1.343182 0.000000 6 C 1.506769 2.489716 2.641269 2.409063 1.493842 7 C 1.335870 2.501771 3.776211 4.152961 3.617931 8 C 2.508096 1.332917 2.510726 3.545993 4.063781 9 H 3.486950 2.230062 1.107975 2.216153 3.377807 10 H 3.890911 3.326184 2.241497 1.079924 2.159962 11 H 3.345109 3.850362 3.444813 2.158372 1.083818 12 H 2.196434 3.467141 3.745315 3.360977 2.181780 13 H 2.133254 3.497430 4.626779 4.801379 3.999966 14 H 3.501093 2.129258 2.775920 3.899847 4.695769 15 S 2.662019 3.075291 2.684744 3.011275 2.675823 16 O 3.613079 4.195425 4.012488 4.467545 4.031888 17 O 2.873872 2.379979 1.446593 2.405443 2.885170 18 H 2.131513 2.798196 4.266557 4.842352 4.508505 19 H 2.813541 2.131055 3.518150 4.437698 4.748696 6 7 8 9 10 6 C 0.000000 7 C 2.493673 0.000000 8 C 3.765143 3.028953 0.000000 9 H 3.748843 4.685063 2.707229 0.000000 10 H 3.441629 5.149041 4.204505 2.501623 0.000000 11 H 2.226119 4.306704 5.038309 4.342559 2.599491 12 H 1.104651 2.672187 4.661417 4.852669 4.316907 13 H 2.769822 1.079785 4.107403 5.610796 5.805216 14 H 4.613069 4.108890 1.081416 2.517819 4.342181 15 S 1.880804 3.643641 4.301168 3.579927 3.959732 16 O 2.991229 4.226310 5.279379 4.810874 5.404083 17 O 2.675930 4.074826 3.414169 2.014360 3.185329 18 H 3.497653 1.080774 2.822538 5.009275 5.779347 19 H 4.260386 2.831216 1.081584 3.788420 5.133434 11 12 13 14 15 11 H 0.000000 12 H 2.451389 0.000000 13 H 4.486706 2.493299 0.000000 14 H 5.672314 5.586614 5.187535 0.000000 15 S 3.464128 2.491099 3.981319 4.938922 0.000000 16 O 4.696444 3.201514 4.344395 5.944780 1.456270 17 O 3.882648 3.670313 4.774281 3.735633 1.697013 18 H 5.240620 3.752271 1.800405 3.859349 4.494208 19 H 5.655547 4.987850 3.863504 1.803709 4.963281 16 17 18 19 16 O 0.000000 17 O 2.824942 0.000000 18 H 5.013174 4.671656 0.000000 19 H 5.790475 4.318504 2.258376 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 -0.809377 0.994021 0.407005 2 6 0 -1.484176 -0.028039 -0.433348 3 6 0 -0.703268 -1.343231 -0.471269 4 6 0 -0.466740 -1.796976 0.947083 5 6 0 0.089410 -0.878541 1.754123 6 6 0 0.391664 0.446231 1.133489 7 6 0 -1.193560 2.268936 0.514443 8 6 0 -2.635524 0.138192 -1.084064 9 1 0 -1.132551 -2.112739 -1.142971 10 1 0 -0.721745 -2.809051 1.224413 11 1 0 0.361616 -1.039782 2.790736 12 1 0 0.849472 1.164909 1.836460 13 1 0 -0.691654 2.995413 1.135938 14 1 0 -3.094576 -0.632114 -1.688515 15 16 0 1.585546 0.044530 -0.263188 16 8 0 2.578044 0.935093 -0.848482 17 8 0 0.569851 -1.037442 -1.086323 18 1 0 -2.045865 2.679965 -0.007766 19 1 0 -3.207167 1.056141 -1.063625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4500599 1.0041977 0.8798775 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.529500498649 1.878427449660 0.769128543064 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 -2.804686624997 -0.052986609954 -0.818908192573 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 -1.328984122298 -2.538338756352 -0.890570074324 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 -0.882010291952 -3.395792283160 1.789728110677 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.168959800134 -1.660201194960 3.314811769988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.740138265454 0.843255152786 2.141983445188 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 C7 Shell 7 SP 6 bf 25 - 28 -2.255501665763 4.287667784732 0.972156447145 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 C8 Shell 8 SP 6 bf 29 - 32 -4.980419208127 0.261145260002 -2.048584853146 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 H9 Shell 9 S 6 bf 33 - 33 -2.140210750932 -3.992497325880 -2.159901546443 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 H10 Shell 10 S 6 bf 34 - 34 -1.363900796866 -5.308337164918 2.313805060680 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 H11 Shell 11 S 6 bf 35 - 35 0.683356071585 -1.964903365340 5.273726401975 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.605268827486 2.201359891607 3.470406592088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.307036749065 5.660510209371 2.146612653370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.847902030260 -1.194521467718 -3.190830526860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 2.996248155053 0.084149864222 -0.497352667521 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 4.871796446586 1.767070082398 -1.603398204254 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 O17 Shell 17 SP 6 bf 52 - 55 1.076862851549 -1.960480831092 -2.052853211167 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -3.866125339550 5.064399545145 -0.014676325967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -6.060668021152 1.995817023212 -2.009959481249 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 348.9714197079 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) = -0.592805855337E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 0.9998 ********************************************************************** 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 -- -1.14466 -1.11895 -1.03599 -1.01012 -0.98975 Alpha occ. eigenvalues -- -0.90463 -0.86421 -0.79875 -0.78363 -0.71042 Alpha occ. eigenvalues -- -0.64354 -0.63678 -0.61224 -0.59735 -0.55833 Alpha occ. eigenvalues -- -0.54876 -0.52627 -0.52075 -0.50808 -0.48860 Alpha occ. eigenvalues -- -0.47899 -0.47029 -0.45499 -0.43598 -0.41153 Alpha occ. eigenvalues -- -0.39517 -0.38355 -0.36249 -0.29651 Alpha virt. eigenvalues -- -0.03923 -0.00796 0.01743 0.02984 0.05314 Alpha virt. eigenvalues -- 0.07427 0.11560 0.12128 0.13065 0.13614 Alpha virt. eigenvalues -- 0.13832 0.15093 0.18682 0.19206 0.19937 Alpha virt. eigenvalues -- 0.20196 0.20553 0.20946 0.20984 0.21492 Alpha virt. eigenvalues -- 0.21833 0.22021 0.23012 0.23134 0.24855 Alpha virt. eigenvalues -- 0.25401 0.26350 0.28461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14466 -1.11895 -1.03599 -1.01012 -0.98975 1 1 C 1S 0.27502 -0.09557 -0.40785 -0.05055 0.29225 2 1PX 0.04627 0.01388 0.05495 0.12517 0.05105 3 1PY -0.07994 0.03986 -0.06607 -0.02462 0.15777 4 1PZ -0.00624 0.00702 0.00712 0.10938 0.05923 5 2 C 1S 0.26204 -0.15149 -0.27724 -0.34538 -0.21803 6 1PX 0.08509 -0.02894 0.06918 0.10528 0.08585 7 1PY -0.02327 0.02892 -0.12086 -0.01123 0.14128 8 1PZ 0.04089 -0.01144 -0.03000 0.09878 0.07221 9 3 C 1S 0.32060 -0.21123 0.12939 -0.15405 -0.28091 10 1PX 0.07647 -0.03264 0.18035 0.00444 0.12975 11 1PY 0.08607 -0.02954 -0.02829 -0.07788 0.02835 12 1PZ 0.04718 -0.01755 -0.06338 0.14954 -0.08647 13 4 C 1S 0.25868 -0.16018 0.03585 0.27080 -0.32616 14 1PX 0.03283 -0.01089 0.02090 0.07019 0.01747 15 1PY 0.11157 -0.05255 -0.01566 0.08640 -0.03321 16 1PZ -0.04129 0.02938 -0.04531 0.12463 0.02352 17 5 C 1S 0.26571 -0.12971 -0.04373 0.42872 -0.15285 18 1PX -0.01879 0.02427 0.01094 -0.01030 0.06015 19 1PY 0.02431 0.01179 -0.04961 -0.00308 0.12343 20 1PZ -0.11463 0.04960 -0.00485 -0.06110 0.04298 21 6 C 1S 0.31722 -0.05210 -0.16087 0.29215 0.18743 22 1PX -0.03898 0.06778 0.08662 -0.00403 -0.02111 23 1PY -0.06370 0.04206 -0.06224 -0.09850 0.10638 24 1PZ -0.07644 -0.02003 0.00701 0.05952 -0.05392 25 7 C 1S 0.09699 -0.03217 -0.33383 -0.08358 0.33278 26 1PX 0.02482 -0.00087 -0.02666 0.02781 0.05530 27 1PY -0.06578 0.02411 0.12678 0.02607 -0.08595 28 1PZ -0.00520 0.00318 0.01616 0.03418 0.00786 29 8 C 1S 0.08740 -0.06591 -0.23804 -0.36663 -0.23844 30 1PX 0.05688 -0.03524 -0.07137 -0.10198 -0.05928 31 1PY -0.01011 0.01037 -0.02059 0.01416 0.05598 32 1PZ 0.03052 -0.01875 -0.05882 -0.04858 -0.02441 33 9 H 1S 0.09153 -0.07286 0.04818 -0.08881 -0.13533 34 10 H 1S 0.06709 -0.04757 0.01548 0.09289 -0.13452 35 11 H 1S 0.07177 -0.03605 -0.01860 0.16803 -0.05208 36 12 H 1S 0.09783 -0.00323 -0.07726 0.11804 0.09827 37 13 H 1S 0.03241 -0.00760 -0.11785 -0.01390 0.14116 38 14 H 1S 0.02858 -0.02407 -0.07366 -0.14160 -0.11160 39 15 S 1S 0.40641 0.41382 0.10856 0.02489 0.12948 40 1PX -0.08961 0.22047 -0.07022 -0.01899 -0.15146 41 1PY 0.04022 0.22693 -0.10703 0.02354 -0.07387 42 1PZ -0.02163 -0.13696 -0.08023 0.11280 0.00189 43 1D 0 -0.01204 -0.02115 -0.00565 0.00898 0.00406 44 1D+1 -0.02247 -0.03957 0.01327 -0.01219 0.01301 45 1D-1 -0.00378 -0.03013 0.00845 0.00078 0.02387 46 1D+2 0.01221 0.00562 -0.00073 0.00144 -0.00039 47 1D-2 0.03771 0.06370 0.01935 -0.01161 -0.00448 48 16 O 1S 0.20986 0.65648 -0.03189 -0.06373 -0.19940 49 1PX -0.10452 -0.20151 -0.00839 0.00977 0.00481 50 1PY -0.06970 -0.16116 -0.01493 0.01381 0.01503 51 1PZ 0.04861 0.11100 -0.01384 0.01206 -0.01669 52 17 O 1S 0.34192 -0.13610 0.57341 -0.32307 0.33470 53 1PX -0.06571 0.10570 -0.05259 0.08170 0.09110 54 1PY 0.06621 0.04471 0.02085 -0.00745 0.07908 55 1PZ 0.13361 -0.04584 0.09957 -0.01212 0.02684 56 18 H 1S 0.02943 -0.01257 -0.13015 -0.05707 0.11232 57 19 H 1S 0.02698 -0.01983 -0.10584 -0.14042 -0.06802 6 7 8 9 10 O O O O O Eigenvalues -- -0.90463 -0.86421 -0.79875 -0.78363 -0.71042 1 1 C 1S 0.13659 -0.09838 0.06290 -0.24514 0.22077 2 1PX -0.07994 -0.14156 -0.07725 0.11357 0.15167 3 1PY 0.19343 0.18749 -0.04593 0.21943 -0.01803 4 1PZ 0.01199 -0.01302 -0.12874 0.11623 0.11006 5 2 C 1S -0.13099 -0.10744 0.09968 -0.24638 -0.19959 6 1PX 0.15509 -0.21043 0.06480 -0.13770 -0.06250 7 1PY -0.05022 0.12265 0.05466 -0.17448 0.14957 8 1PZ 0.08629 -0.07394 0.09182 -0.15393 0.05829 9 3 C 1S 0.29413 -0.28119 -0.05698 0.20601 -0.10699 10 1PX 0.04842 0.08821 -0.09094 -0.03673 0.12305 11 1PY -0.10724 -0.05829 0.02199 -0.19394 -0.18603 12 1PZ 0.03178 0.04141 0.22814 -0.00535 0.11931 13 4 C 1S 0.24573 0.24273 0.23259 0.06720 0.24916 14 1PX -0.04372 0.08902 -0.04579 -0.04200 -0.05969 15 1PY -0.04883 -0.00176 -0.05861 -0.09709 -0.17504 16 1PZ -0.10259 0.22821 -0.03038 -0.16149 -0.05433 17 5 C 1S -0.10498 0.30787 -0.20750 -0.13816 -0.22890 18 1PX -0.08114 -0.04076 -0.08932 0.06285 -0.09730 19 1PY -0.13930 -0.19882 -0.19115 0.04233 -0.05097 20 1PZ -0.02840 0.04549 -0.12252 -0.03793 -0.14285 21 6 C 1S -0.25571 -0.22950 -0.26355 0.14583 0.13776 22 1PX -0.08567 0.01621 0.02433 0.20755 -0.13161 23 1PY 0.07525 -0.09389 -0.00782 0.07372 0.21682 24 1PZ -0.00655 0.09139 -0.23837 0.00011 -0.09806 25 7 C 1S 0.37085 0.25451 -0.01342 0.22745 -0.22336 26 1PX 0.01180 -0.05391 -0.02793 0.01671 0.12433 27 1PY -0.03012 0.03988 -0.03232 0.16505 -0.21921 28 1PZ 0.00203 -0.01768 -0.04868 0.05268 0.02630 29 8 C 1S -0.33982 0.27442 -0.11781 0.19877 0.19493 30 1PX -0.02457 -0.05489 0.04927 -0.12886 -0.19831 31 1PY 0.00535 0.05388 0.02334 -0.05464 0.07592 32 1PZ -0.01122 -0.01047 0.05031 -0.10197 -0.07731 33 9 H 1S 0.14555 -0.12969 -0.09113 0.18445 -0.04025 34 10 H 1S 0.12881 0.13333 0.13905 0.06681 0.21876 35 11 H 1S -0.06125 0.17558 -0.16245 -0.07796 -0.20350 36 12 H 1S -0.10568 -0.09798 -0.20586 0.14585 0.07524 37 13 H 1S 0.16348 0.11275 -0.04356 0.19249 -0.15448 38 14 H 1S -0.14839 0.12093 -0.09316 0.18035 0.14055 39 15 S 1S -0.24555 -0.01903 0.38258 0.27492 -0.14717 40 1PX 0.14082 0.03556 -0.12029 -0.05310 -0.01110 41 1PY 0.05030 -0.10345 -0.08770 0.03824 0.02074 42 1PZ -0.06374 -0.11887 -0.07095 0.13300 -0.00061 43 1D 0 -0.01205 -0.00269 -0.00300 0.00805 -0.00399 44 1D+1 -0.00398 0.01813 0.02039 -0.01088 -0.00418 45 1D-1 -0.02186 0.00514 0.01931 0.00637 0.00686 46 1D+2 -0.00156 -0.00881 -0.00296 -0.00177 -0.00353 47 1D-2 0.00539 0.01942 0.00688 -0.01147 -0.00797 48 16 O 1S 0.23664 0.04136 -0.32772 -0.23510 0.12309 49 1PX 0.02444 0.00950 -0.10227 -0.07278 0.05533 50 1PY 0.00730 -0.02271 -0.08050 -0.03700 0.06044 51 1PZ -0.01076 -0.02671 0.01729 0.07073 -0.03319 52 17 O 1S -0.00064 0.26900 -0.18323 -0.16030 0.11083 53 1PX -0.17665 0.16597 0.26962 -0.02539 0.04682 54 1PY -0.13383 0.02872 0.20613 -0.03363 -0.09711 55 1PZ -0.00274 -0.02424 0.09836 0.06845 -0.01895 56 18 H 1S 0.15444 0.15883 0.00838 0.12648 -0.21571 57 19 H 1S -0.14148 0.17164 -0.05860 0.11106 0.18544 11 12 13 14 15 O O O O O Eigenvalues -- -0.64354 -0.63678 -0.61224 -0.59735 -0.55833 1 1 C 1S -0.07586 -0.09961 0.16146 0.08218 0.00258 2 1PX -0.00252 0.13841 0.14136 -0.20414 0.04160 3 1PY -0.10867 -0.04103 0.11291 0.04517 -0.22493 4 1PZ -0.01530 0.18048 0.11946 0.04198 -0.13694 5 2 C 1S -0.11869 0.09140 -0.14852 -0.09227 -0.01843 6 1PX 0.09579 -0.05401 0.15869 -0.04622 0.31562 7 1PY 0.01902 -0.27372 -0.19799 0.05847 0.00985 8 1PZ 0.09372 -0.02779 -0.01932 0.15663 0.12742 9 3 C 1S -0.00143 -0.02784 0.09256 0.16161 0.05378 10 1PX 0.18820 -0.27115 -0.10112 -0.13691 -0.09709 11 1PY 0.11491 0.10943 0.09407 -0.30758 0.08659 12 1PZ 0.20023 0.18337 -0.13714 0.12745 -0.03443 13 4 C 1S -0.06353 0.05656 -0.12341 -0.09348 -0.01662 14 1PX 0.10266 -0.13267 0.03831 -0.09874 -0.14979 15 1PY 0.33120 0.02601 0.18122 0.04710 -0.28288 16 1PZ -0.16592 -0.03831 0.12942 -0.30109 0.02105 17 5 C 1S -0.02575 -0.07212 0.13023 0.07979 -0.02116 18 1PX -0.03439 -0.09712 -0.09327 0.09426 0.06859 19 1PY 0.10534 0.09725 -0.12413 0.27842 0.03473 20 1PZ -0.32737 -0.07657 0.11300 0.11005 0.30850 21 6 C 1S -0.01775 0.10307 -0.18484 -0.02840 0.02865 22 1PX -0.08242 -0.14384 -0.25918 -0.09223 0.01313 23 1PY -0.24689 0.08114 0.01562 -0.17637 0.05839 24 1PZ -0.10522 0.10467 -0.15198 0.23480 -0.03251 25 7 C 1S 0.07564 0.07017 -0.01846 -0.03333 0.00431 26 1PX -0.11283 0.08245 0.20367 -0.10640 -0.18808 27 1PY 0.16883 0.19495 -0.17275 -0.22400 0.20047 28 1PZ -0.02269 0.16270 0.08875 -0.06308 -0.13163 29 8 C 1S 0.09566 -0.01911 0.06936 -0.00877 0.00176 30 1PX -0.23078 0.08469 -0.23981 -0.12728 -0.29178 31 1PY 0.10388 -0.22369 -0.18309 0.09356 0.16501 32 1PZ -0.09120 0.01456 -0.24147 0.03855 -0.15361 33 9 H 1S -0.18072 -0.06298 0.09109 0.21142 0.03012 34 10 H 1S -0.27238 0.02760 -0.16090 -0.11049 0.20468 35 11 H 1S -0.23265 -0.10882 0.13416 0.10562 0.20911 36 12 H 1S -0.17502 0.09151 -0.21804 -0.02278 0.03075 37 13 H 1S 0.06582 0.20254 0.00075 -0.17373 -0.01192 38 14 H 1S 0.09358 0.05892 0.27759 -0.02037 0.07082 39 15 S 1S -0.07772 -0.15587 0.05687 0.05183 -0.03955 40 1PX -0.06009 -0.07049 0.00192 0.11065 -0.19047 41 1PY -0.05837 -0.17084 0.02381 -0.22283 0.03232 42 1PZ 0.05444 -0.21292 -0.16962 -0.17001 -0.08319 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36 12 H 1S 0.82610 37 13 H 1S 0.00000 0.83769 38 14 H 1S 0.00000 0.00000 0.84180 39 15 S 1S 0.00000 0.00000 0.00000 1.90463 40 1PX 0.00000 0.00000 0.00000 0.00000 0.84778 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.85604 42 1PZ 0.00000 0.81144 43 1D 0 0.00000 0.00000 0.04775 44 1D+1 0.00000 0.00000 0.00000 0.10714 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03164 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06700 47 1D-2 0.00000 0.16627 48 16 O 1S 0.00000 0.00000 1.89266 49 1PX 0.00000 0.00000 0.00000 1.35646 50 1PY 0.00000 0.00000 0.00000 0.00000 1.67856 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.64511 52 17 O 1S 0.00000 1.88618 53 1PX 0.00000 0.00000 1.37815 54 1PY 0.00000 0.00000 0.00000 1.63329 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.67038 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 0.83614 57 19 H 1S 0.00000 0.83996 Gross orbital populations: 1 1 1 C 1S 1.08869 2 1PX 0.93690 3 1PY 0.94772 4 1PZ 0.94868 5 2 C 1S 1.11117 6 1PX 0.97839 7 1PY 0.97950 8 1PZ 0.97596 9 3 C 1S 1.09821 10 1PX 0.82109 11 1PY 0.97830 12 1PZ 0.94802 13 4 C 1S 1.12656 14 1PX 1.05079 15 1PY 1.06930 16 1PZ 1.01597 17 5 C 1S 1.10858 18 1PX 0.97691 19 1PY 0.94541 20 1PZ 1.03923 21 6 C 1S 1.13561 22 1PX 1.10510 23 1PY 1.06888 24 1PZ 1.13200 25 7 C 1S 1.12051 26 1PX 1.11627 27 1PY 1.04462 28 1PZ 1.10340 29 8 C 1S 1.12100 30 1PX 1.03058 31 1PY 1.13741 32 1PZ 1.03274 33 9 H 1S 0.85519 34 10 H 1S 0.83610 35 11 H 1S 0.85304 36 12 H 1S 0.82610 37 13 H 1S 0.83769 38 14 H 1S 0.84180 39 15 S 1S 1.90463 40 1PX 0.84778 41 1PY 0.85604 42 1PZ 0.81144 43 1D 0 0.04775 44 1D+1 0.10714 45 1D-1 0.03164 46 1D+2 0.06700 47 1D-2 0.16627 48 16 O 1S 1.89266 49 1PX 1.35646 50 1PY 1.67856 51 1PZ 1.64511 52 17 O 1S 1.88618 53 1PX 1.37815 54 1PY 1.63329 55 1PZ 1.67038 56 18 H 1S 0.83614 57 19 H 1S 0.83996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.921984 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.845623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.262626 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.441595 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.384797 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.321727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855190 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836101 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853042 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826103 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837685 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841796 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.839696 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572785 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567999 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836139 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839957 Mulliken charges: 1 1 C 0.078016 2 C -0.045024 3 C 0.154377 4 C -0.262626 5 C -0.070131 6 C -0.441595 7 C -0.384797 8 C -0.321727 9 H 0.144810 10 H 0.163899 11 H 0.146958 12 H 0.173897 13 H 0.162315 14 H 0.158204 15 S 1.160304 16 O -0.572785 17 O -0.567999 18 H 0.163861 19 H 0.160043 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078016 2 C -0.045024 3 C 0.299187 4 C -0.098727 5 C 0.076827 6 C -0.267698 7 C -0.058621 8 C -0.003480 15 S 1.160304 16 O -0.572785 17 O -0.567999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5637 Y= -0.5570 Z= 2.6115 Tot= 3.7017 N-N= 3.489714197079D+02 E-N=-6.261160394280D+02 KE=-3.445605936788D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.144659 -1.056708 2 O -1.118953 -0.909485 3 O -1.035993 -0.963142 4 O -1.010118 -0.991384 5 O -0.989752 -0.953893 6 O -0.904625 -0.880887 7 O -0.864207 -0.845828 8 O -0.798750 -0.721911 9 O -0.783627 -0.758363 10 O -0.710423 -0.712226 11 O -0.643542 -0.620891 12 O -0.636781 -0.552492 13 O -0.612240 -0.592404 14 O -0.597352 -0.539282 15 O -0.558329 -0.512377 16 O -0.548760 -0.451438 17 O -0.526266 -0.500376 18 O -0.520752 -0.507402 19 O -0.508078 -0.459010 20 O -0.488597 -0.404061 21 O -0.478994 -0.381085 22 O -0.470289 -0.433035 23 O -0.454986 -0.424838 24 O -0.435975 -0.421777 25 O -0.411526 -0.348451 26 O -0.395168 -0.290467 27 O -0.383546 -0.374678 28 O -0.362492 -0.363769 29 O -0.296514 -0.256369 30 V -0.039229 -0.164787 31 V -0.007956 -0.274017 32 V 0.017430 -0.225304 33 V 0.029841 -0.198813 34 V 0.053140 -0.240366 35 V 0.074269 -0.117396 36 V 0.115597 -0.213150 37 V 0.121281 -0.161413 38 V 0.130647 -0.211803 39 V 0.136142 -0.211969 40 V 0.138316 -0.212267 41 V 0.150927 -0.227561 42 V 0.186820 -0.244009 43 V 0.192060 -0.238487 44 V 0.199373 -0.178955 45 V 0.201959 -0.206090 46 V 0.205527 -0.247465 47 V 0.209457 -0.218564 48 V 0.209844 -0.231927 49 V 0.214916 -0.244427 50 V 0.218333 -0.238141 51 V 0.220211 -0.250208 52 V 0.230117 -0.112208 53 V 0.231341 -0.234093 54 V 0.248554 -0.112814 55 V 0.254014 -0.120983 56 V 0.263503 -0.119533 57 V 0.284607 -0.057762 Total kinetic energy from orbitals=-3.445605936788D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597107 0.000104227 -0.002316416 2 6 -0.000254073 0.000139470 -0.000787493 3 6 -0.004428118 -0.001157359 0.005860799 4 6 0.001944187 0.000483881 0.000188686 5 6 0.003272180 -0.002651183 0.005898236 6 6 -0.010800599 -0.010484610 0.001060050 7 6 -0.001016521 -0.000161524 0.000002051 8 6 -0.000110431 0.000310038 -0.000015773 9 1 -0.000436056 0.000058261 -0.000769697 10 1 -0.000964880 -0.000167129 -0.000094009 11 1 -0.000969033 -0.000325195 0.000321364 12 1 -0.000866899 0.000452648 0.000141637 13 1 0.000051669 0.000040910 0.000054120 14 1 -0.000015608 -0.000071294 -0.000009390 15 16 0.051765841 0.012554265 0.007496181 16 8 -0.033510928 0.006773699 -0.018134242 17 8 -0.004615096 -0.005678250 0.000617171 18 1 0.000272202 -0.000112890 0.000339873 19 1 0.000085056 -0.000107966 0.000146853 ------------------------------------------------------------------- Cartesian Forces: Max 0.051765841 RMS 0.009173242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030024265 RMS 0.004931747 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00853 0.01101 0.01203 0.01319 0.01578 Eigenvalues --- 0.01787 0.02052 0.02681 0.02937 0.02937 Eigenvalues --- 0.02976 0.02976 0.04945 0.05132 0.06078 Eigenvalues --- 0.07918 0.08154 0.10460 0.11895 0.12366 Eigenvalues --- 0.15975 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17863 0.18367 0.21391 0.21734 Eigenvalues --- 0.24997 0.24999 0.28028 0.28932 0.29899 Eigenvalues --- 0.31056 0.32000 0.32815 0.33173 0.34180 Eigenvalues --- 0.35537 0.35804 0.35824 0.35901 0.36004 Eigenvalues --- 0.36020 0.37086 0.51620 0.58141 0.58822 Eigenvalues --- 0.93193 RFO step: Lambda=-2.38721648D-02 EMin= 8.53098436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03780401 RMS(Int)= 0.02399919 Iteration 2 RMS(Cart)= 0.02744700 RMS(Int)= 0.00717136 Iteration 3 RMS(Cart)= 0.00135036 RMS(Int)= 0.00700982 Iteration 4 RMS(Cart)= 0.00001314 RMS(Int)= 0.00700981 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00700981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80683 -0.00066 0.00000 -0.00946 -0.00961 2.79723 R2 2.84738 -0.00085 0.00000 0.00060 0.00028 2.84766 R3 2.52443 0.00062 0.00000 0.00102 0.00102 2.52545 R4 2.89133 -0.00015 0.00000 -0.01106 -0.01121 2.88012 R5 2.51885 0.00011 0.00000 0.00017 0.00017 2.51902 R6 2.84939 0.00086 0.00000 0.00676 0.00330 2.85269 R7 2.09377 -0.00006 0.00000 -0.00018 -0.00018 2.09359 R8 2.73366 0.00007 0.00000 -0.00326 -0.00670 2.72696 R9 2.53825 0.00280 0.00000 0.00449 0.00013 2.53837 R10 2.04076 -0.00018 0.00000 -0.00047 -0.00047 2.04029 R11 2.82295 -0.00421 0.00000 -0.01627 -0.01657 2.80639 R12 2.04812 -0.00062 0.00000 -0.00163 -0.00163 2.04649 R13 2.08749 -0.00071 0.00000 -0.00198 -0.00198 2.08550 R14 3.55420 0.00304 0.00000 0.02733 0.03322 3.58743 R15 2.04050 -0.00003 0.00000 -0.00009 -0.00009 2.04041 R16 2.04237 -0.00013 0.00000 -0.00033 -0.00033 2.04203 R17 2.04358 -0.00006 0.00000 -0.00017 -0.00017 2.04341 R18 2.04390 0.00002 0.00000 0.00005 0.00005 2.04395 R19 2.75195 -0.03002 0.00000 -0.03141 -0.03141 2.72054 R20 3.20689 -0.00278 0.00000 -0.00111 0.00255 3.20944 A1 1.96574 0.00048 0.00000 0.00799 0.00629 1.97203 A2 2.17920 -0.00083 0.00000 -0.00607 -0.00519 2.17401 A3 2.13818 0.00034 0.00000 -0.00190 -0.00109 2.13709 A4 1.95372 0.00068 0.00000 -0.00682 -0.00818 1.94554 A5 2.19299 -0.00032 0.00000 0.00354 0.00419 2.19718 A6 2.13645 -0.00036 0.00000 0.00335 0.00401 2.14046 A7 1.89170 -0.00084 0.00000 0.00292 0.00574 1.89743 A8 1.99794 -0.00097 0.00000 -0.00802 -0.00809 1.98985 A9 1.85253 0.00212 0.00000 -0.00081 -0.00270 1.84983 A10 2.00650 0.00161 0.00000 0.00498 0.00323 2.00973 A11 1.90234 -0.00213 0.00000 -0.00979 -0.01135 1.89098 A12 1.80291 0.00023 0.00000 0.01001 0.01222 1.81513 A13 2.00906 -0.00043 0.00000 0.00167 -0.00035 2.00871 A14 2.07892 -0.00001 0.00000 -0.00175 -0.00082 2.07811 A15 2.19480 0.00048 0.00000 0.00062 0.00152 2.19632 A16 2.02699 0.00078 0.00000 -0.00495 -0.00397 2.02302 A17 2.18577 0.00001 0.00000 0.00482 0.00427 2.19004 A18 2.06972 -0.00073 0.00000 0.00068 0.00013 2.06985 A19 1.94061 0.00059 0.00000 0.00528 0.00579 1.94640 A20 1.98302 -0.00185 0.00000 -0.02323 -0.02204 1.96098 A21 1.79834 0.00397 0.00000 0.04339 0.04269 1.84103 A22 1.97842 0.00204 0.00000 0.01696 0.01417 1.99259 A23 1.82095 -0.00643 0.00000 -0.04135 -0.03684 1.78410 A24 1.92671 0.00147 0.00000 -0.00046 -0.00245 1.92427 A25 2.15881 -0.00010 0.00000 -0.00055 -0.00056 2.15825 A26 2.15423 0.00012 0.00000 0.00066 0.00065 2.15488 A27 1.97012 -0.00001 0.00000 -0.00006 -0.00006 1.97006 A28 2.15400 0.00011 0.00000 0.00059 0.00059 2.15459 A29 2.15693 -0.00015 0.00000 -0.00079 -0.00079 2.15614 A30 1.97225 0.00004 0.00000 0.00020 0.00020 1.97244 A31 2.21488 -0.02115 0.00000 -0.16625 -0.19459 2.02029 A32 1.68751 0.00152 0.00000 -0.02150 -0.03240 1.65511 A33 2.21788 0.00611 0.00000 -0.05759 -0.11261 2.10528 A34 2.04349 -0.00076 0.00000 0.01707 0.02366 2.06715 D1 -0.10841 -0.00114 0.00000 -0.01777 -0.01555 -0.12396 D2 3.02544 -0.00040 0.00000 -0.00666 -0.00495 3.02049 D3 3.02079 -0.00166 0.00000 -0.01705 -0.01474 3.00605 D4 -0.12854 -0.00092 0.00000 -0.00595 -0.00414 -0.13268 D5 -0.78931 0.00094 0.00000 0.01148 0.01047 -0.77884 D6 -3.04624 -0.00083 0.00000 0.00322 0.00469 -3.04155 D7 1.15220 -0.00417 0.00000 -0.01178 -0.00763 1.14457 D8 2.36434 0.00146 0.00000 0.01082 0.00971 2.37405 D9 0.10741 -0.00031 0.00000 0.00256 0.00394 0.11135 D10 -1.97734 -0.00365 0.00000 -0.01244 -0.00838 -1.98572 D11 3.13552 0.00034 0.00000 0.00060 0.00056 3.13608 D12 0.00187 -0.00008 0.00000 -0.00725 -0.00729 -0.00543 D13 -0.01964 -0.00023 0.00000 0.00144 0.00149 -0.01815 D14 3.12990 -0.00065 0.00000 -0.00641 -0.00636 3.12353 D15 0.94687 -0.00037 0.00000 0.00571 0.00579 0.95266 D16 -3.07109 0.00032 0.00000 0.00854 0.00860 -3.06249 D17 -1.09438 0.00141 0.00000 0.01608 0.01758 -1.07679 D18 -2.18727 -0.00109 0.00000 -0.00498 -0.00441 -2.19169 D19 0.07795 -0.00040 0.00000 -0.00215 -0.00161 0.07635 D20 2.05466 0.00070 0.00000 0.00539 0.00738 2.06205 D21 3.13980 -0.00041 0.00000 -0.00606 -0.00582 3.13398 D22 -0.00090 -0.00026 0.00000 -0.00323 -0.00299 -0.00389 D23 -0.01029 0.00041 0.00000 0.00609 0.00585 -0.00444 D24 3.13219 0.00056 0.00000 0.00892 0.00868 3.14087 D25 -0.91322 0.00092 0.00000 0.00484 0.00401 -0.90921 D26 2.25690 -0.00050 0.00000 -0.01471 -0.01451 2.24239 D27 3.10949 0.00168 0.00000 0.00921 0.00743 3.11692 D28 -0.00357 0.00025 0.00000 -0.01033 -0.01109 -0.01466 D29 1.09573 0.00186 0.00000 0.00028 -0.00213 1.09360 D30 -2.01733 0.00044 0.00000 -0.01927 -0.02064 -2.03798 D31 1.10885 0.00359 0.00000 0.07681 0.07425 1.18310 D32 -0.92526 0.00450 0.00000 0.07867 0.07455 -0.85071 D33 -3.06652 0.00355 0.00000 0.07214 0.06969 -2.99683 D34 -0.00152 0.00014 0.00000 -0.01015 -0.01035 -0.01187 D35 -3.10222 -0.00146 0.00000 -0.02600 -0.02542 -3.12764 D36 3.10936 0.00166 0.00000 0.01085 0.00957 3.11893 D37 0.00866 0.00007 0.00000 -0.00500 -0.00551 0.00315 D38 0.88456 -0.00089 0.00000 -0.00342 -0.00205 0.88252 D39 -3.13926 -0.00119 0.00000 -0.01644 -0.01538 3.12854 D40 -1.04248 -0.00244 0.00000 -0.03451 -0.03455 -1.07703 D41 -2.29507 0.00060 0.00000 0.01144 0.01205 -2.28302 D42 -0.03571 0.00031 0.00000 -0.00158 -0.00129 -0.03700 D43 2.06108 -0.00095 0.00000 -0.01965 -0.02046 2.04062 D44 1.56013 -0.00879 0.00000 -0.29751 -0.28345 1.27667 D45 -1.02120 0.00721 0.00000 0.08144 0.07308 -0.94812 D46 -2.69434 -0.00902 0.00000 -0.29026 -0.27519 -2.96954 D47 1.00752 0.00698 0.00000 0.08869 0.08134 1.08886 D48 -0.56318 -0.00965 0.00000 -0.29504 -0.28119 -0.84437 D49 3.13868 0.00636 0.00000 0.08391 0.07534 -3.06916 D50 -0.06785 -0.00706 0.00000 -0.10114 -0.09469 -0.16253 D51 -2.64775 0.02190 0.00000 0.33018 0.32394 -2.32381 Item Value Threshold Converged? Maximum Force 0.030024 0.000450 NO RMS Force 0.004932 0.000300 NO Maximum Displacement 0.528251 0.001800 NO RMS Displacement 0.060038 0.001200 NO Predicted change in Energy=-1.435059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952102 2.899641 -0.399906 2 6 0 -2.420869 4.259504 -0.050468 3 6 0 -1.301885 5.286013 -0.180932 4 6 0 -0.722570 5.196853 -1.572073 5 6 0 -0.352033 3.964401 -1.956885 6 6 0 -0.551989 2.884796 -0.956923 7 6 0 -2.670184 1.784609 -0.235442 8 6 0 -3.654081 4.585543 0.336568 9 1 0 -1.585151 6.305741 0.146659 10 1 0 -0.630493 6.097305 -2.160633 11 1 0 0.092371 3.710964 -2.911383 12 1 0 -0.250272 1.882774 -1.307427 13 1 0 -2.315355 0.799800 -0.500170 14 1 0 -3.952427 5.593648 0.589514 15 16 0 0.567100 3.446381 0.470005 16 8 0 0.766098 2.486185 1.524049 17 8 0 -0.284400 4.886716 0.761230 18 1 0 -3.668832 1.774425 0.177217 19 1 0 -4.458923 3.869494 0.433439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480228 0.000000 3 C 2.483043 1.524096 0.000000 4 C 2.857081 2.465386 1.509579 0.000000 5 C 2.473483 2.828709 2.408918 1.343248 0.000000 6 C 1.506919 2.490821 2.632555 2.398565 1.485076 7 C 1.336408 2.494289 3.759660 4.150083 3.617828 8 C 2.506270 1.333008 2.508245 3.551108 4.068079 9 H 3.469135 2.219092 1.107881 2.219846 3.380436 10 H 3.882249 3.322010 2.242359 1.079673 2.160632 11 H 3.338508 3.847350 3.446751 2.160034 1.082955 12 H 2.180330 3.455471 3.735895 3.358009 2.182962 13 H 2.133387 3.490403 4.610330 4.797918 3.998919 14 H 3.498274 2.129598 2.777337 3.906646 4.701216 15 S 2.720671 3.140067 2.702049 2.982865 2.646308 16 O 3.355765 3.972471 3.875893 4.376051 3.943633 17 O 2.842170 2.369968 1.443046 2.394260 2.871130 18 H 2.132216 2.790138 4.249937 4.842881 4.511269 19 H 2.814112 2.130713 3.514381 4.443456 4.752810 6 7 8 9 10 6 C 0.000000 7 C 2.493531 0.000000 8 C 3.766780 3.023323 0.000000 9 H 3.740077 4.665183 2.697335 0.000000 10 H 3.431514 5.144515 4.202799 2.505676 0.000000 11 H 2.217581 4.301536 5.034876 4.347248 2.603993 12 H 1.103601 2.648540 4.646891 4.843439 4.316804 13 H 2.768626 1.079738 4.101727 5.591687 5.801676 14 H 4.614360 4.102862 1.081326 2.511413 4.341914 15 S 1.898385 3.706636 4.374228 3.593421 3.921975 16 O 2.837511 3.923781 5.035414 4.691970 5.344860 17 O 2.651666 4.038364 3.409661 2.020713 3.181601 18 H 3.497701 1.080597 2.815670 4.987533 5.777918 19 H 4.262261 2.827319 1.081611 3.778374 5.133150 11 12 13 14 15 11 H 0.000000 12 H 2.456086 0.000000 13 H 4.481737 2.467603 0.000000 14 H 5.671081 5.574488 5.181543 0.000000 15 S 3.424786 2.504442 4.031647 5.005113 0.000000 16 O 4.650489 3.068285 4.054221 5.726618 1.439647 17 O 3.874588 3.647488 4.734848 3.739473 1.698361 18 H 5.237966 3.728601 1.800180 3.851867 4.563364 19 H 5.650420 4.968945 3.858695 1.803775 5.043934 16 17 18 19 16 O 0.000000 17 O 2.729100 0.000000 18 H 4.689261 4.634847 0.000000 19 H 5.513966 4.309156 2.253709 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 -0.795303 0.958286 0.449104 2 6 0 -1.486111 -0.039958 -0.397872 3 6 0 -0.684263 -1.331683 -0.504422 4 6 0 -0.390623 -1.835745 0.887887 5 6 0 0.170117 -0.936160 1.712892 6 6 0 0.429611 0.405111 1.130563 7 6 0 -1.188186 2.226755 0.599489 8 6 0 -2.658122 0.131242 -1.009421 9 1 0 -1.124178 -2.079853 -1.192984 10 1 0 -0.629029 -2.859017 1.136424 11 1 0 0.460723 -1.120439 2.739722 12 1 0 0.878411 1.124999 1.836449 13 1 0 -0.675627 2.941789 1.225464 14 1 0 -3.124650 -0.624617 -1.626102 15 16 0 1.650887 0.006929 -0.267222 16 8 0 2.273429 1.142389 -0.896314 17 8 0 0.565426 -0.973220 -1.130652 18 1 0 -2.053993 2.644855 0.106274 19 1 0 -3.239405 1.040977 -0.943290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4400462 1.0391568 0.8993404 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 350.5863790665 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 -0.017962 -0.015101 -0.012766 Ang= -3.06 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) = -0.254317382520E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9993 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 0.000538655 -0.003051837 -0.000681767 2 6 -0.002310009 0.000238716 -0.000195478 3 6 -0.001443994 -0.002909778 0.003479943 4 6 0.000117930 0.000930847 -0.002292211 5 6 0.001597325 0.002217329 -0.000585825 6 6 -0.001257102 -0.008892093 0.007444105 7 6 -0.000136809 -0.000142326 -0.000618636 8 6 -0.000415061 0.000553313 -0.000049666 9 1 0.001523915 0.000307537 0.000356513 10 1 -0.000422176 0.000017311 -0.000140338 11 1 -0.000186858 0.000407466 -0.000500034 12 1 0.000785405 -0.000237263 -0.000208003 13 1 0.000206355 -0.000159750 0.000309728 14 1 -0.000019500 -0.000124759 -0.000025641 15 16 0.012447691 0.010460193 -0.014060262 16 8 -0.013555304 -0.003233289 0.001167262 17 8 0.002326547 0.003698251 0.006239042 18 1 0.000131261 0.000017076 0.000243644 19 1 0.000071731 -0.000096943 0.000117626 ------------------------------------------------------------------- Cartesian Forces: Max 0.014060262 RMS 0.003993197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014104693 RMS 0.002576557 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-02 DEPred=-1.44D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 5.0454D-01 2.0063D+00 Trust test= 1.36D+00 RLast= 6.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00847 0.01127 0.01205 0.01321 0.01716 Eigenvalues --- 0.01795 0.02056 0.02670 0.02938 0.02946 Eigenvalues --- 0.02976 0.02977 0.04951 0.05105 0.05912 Eigenvalues --- 0.07907 0.08089 0.10247 0.11105 0.12224 Eigenvalues --- 0.14293 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.18090 0.20561 0.22814 Eigenvalues --- 0.25000 0.25016 0.28065 0.28893 0.29923 Eigenvalues --- 0.31334 0.32005 0.32815 0.33182 0.34646 Eigenvalues --- 0.35546 0.35804 0.35824 0.35901 0.36004 Eigenvalues --- 0.36021 0.37156 0.51580 0.58141 0.58823 Eigenvalues --- 0.97495 RFO step: Lambda=-3.29732286D-03 EMin= 8.47376683D-03 Quartic linear search produced a step of 0.40070. Iteration 1 RMS(Cart)= 0.05554349 RMS(Int)= 0.00903378 Iteration 2 RMS(Cart)= 0.00999387 RMS(Int)= 0.00450329 Iteration 3 RMS(Cart)= 0.00023904 RMS(Int)= 0.00449802 Iteration 4 RMS(Cart)= 0.00000296 RMS(Int)= 0.00449802 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00449802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79723 0.00268 -0.00385 0.01039 0.00689 2.80411 R2 2.84766 -0.00042 0.00011 -0.00172 -0.00145 2.84621 R3 2.52545 0.00012 0.00041 0.00008 0.00048 2.52593 R4 2.88012 0.00317 -0.00449 0.01447 0.00996 2.89009 R5 2.51902 0.00043 0.00007 0.00097 0.00104 2.52006 R6 2.85269 0.00300 0.00132 0.01157 0.01111 2.86380 R7 2.09359 0.00000 -0.00007 0.00004 -0.00003 2.09356 R8 2.72696 0.00166 -0.00269 -0.00079 -0.00512 2.72184 R9 2.53837 0.00177 0.00005 0.00353 0.00096 2.53934 R10 2.04029 0.00005 -0.00019 0.00032 0.00013 2.04042 R11 2.80639 0.00342 -0.00664 0.01897 0.01186 2.81824 R12 2.04649 0.00027 -0.00065 0.00143 0.00078 2.04727 R13 2.08550 0.00050 -0.00080 0.00254 0.00175 2.08725 R14 3.58743 -0.00551 0.01331 -0.02986 -0.01366 3.57376 R15 2.04041 0.00014 -0.00004 0.00055 0.00051 2.04092 R16 2.04203 -0.00003 -0.00013 -0.00003 -0.00016 2.04187 R17 2.04341 -0.00012 -0.00007 -0.00041 -0.00048 2.04293 R18 2.04395 0.00002 0.00002 0.00007 0.00009 2.04404 R19 2.72054 0.00114 -0.01259 0.00778 -0.00481 2.71573 R20 3.20944 -0.00011 0.00102 -0.00015 0.00270 3.21214 A1 1.97203 -0.00017 0.00252 -0.00040 0.00124 1.97326 A2 2.17401 0.00046 -0.00208 0.00282 0.00116 2.17517 A3 2.13709 -0.00029 -0.00044 -0.00260 -0.00271 2.13438 A4 1.94554 0.00055 -0.00328 0.00426 0.00012 1.94566 A5 2.19718 -0.00013 0.00168 -0.00137 0.00073 2.19791 A6 2.14046 -0.00042 0.00161 -0.00286 -0.00085 2.13961 A7 1.89743 -0.00144 0.00230 -0.00455 -0.00098 1.89646 A8 1.98985 0.00085 -0.00324 0.00862 0.00571 1.99556 A9 1.84983 0.00114 -0.00108 0.01827 0.01682 1.86665 A10 2.00973 0.00014 0.00130 -0.00373 -0.00362 2.00611 A11 1.89098 0.00124 -0.00455 0.00539 -0.00033 1.89066 A12 1.81513 -0.00174 0.00490 -0.02247 -0.01666 1.79847 A13 2.00871 0.00045 -0.00014 0.00204 0.00112 2.00983 A14 2.07811 -0.00031 -0.00033 -0.00128 -0.00127 2.07683 A15 2.19632 -0.00015 0.00061 -0.00093 0.00000 2.19631 A16 2.02302 -0.00030 -0.00159 -0.00015 -0.00125 2.02177 A17 2.19004 -0.00042 0.00171 -0.00520 -0.00381 2.18623 A18 2.06985 0.00073 0.00005 0.00553 0.00527 2.07512 A19 1.94640 0.00064 0.00232 -0.00157 0.00087 1.94727 A20 1.96098 -0.00074 -0.00883 -0.00068 -0.00858 1.95240 A21 1.84103 0.00031 0.01711 -0.01059 0.00510 1.84613 A22 1.99259 0.00116 0.00568 0.01707 0.02102 2.01360 A23 1.78410 -0.00316 -0.01476 -0.00552 -0.01694 1.76717 A24 1.92427 0.00158 -0.00098 -0.00150 -0.00345 1.92082 A25 2.15825 0.00001 -0.00022 0.00024 -0.00003 2.15822 A26 2.15488 -0.00005 0.00026 -0.00064 -0.00043 2.15444 A27 1.97006 0.00004 -0.00003 0.00041 0.00033 1.97039 A28 2.15459 0.00013 0.00024 0.00090 0.00113 2.15572 A29 2.15614 -0.00015 -0.00032 -0.00100 -0.00132 2.15483 A30 1.97244 0.00002 0.00008 0.00009 0.00017 1.97262 A31 2.02029 -0.01410 -0.07797 -0.07801 -0.17499 1.84530 A32 1.65511 0.00630 -0.01298 0.04354 0.02576 1.68087 A33 2.10528 -0.00432 -0.04512 -0.03663 -0.11502 1.99025 A34 2.06715 -0.00598 0.00948 -0.03935 -0.02633 2.04082 D1 -0.12396 -0.00117 -0.00623 0.02460 0.01974 -0.10423 D2 3.02049 -0.00069 -0.00198 0.01250 0.01139 3.03188 D3 3.00605 -0.00144 -0.00591 0.00723 0.00276 3.00880 D4 -0.13268 -0.00096 -0.00166 -0.00487 -0.00559 -0.13827 D5 -0.77884 0.00063 0.00420 -0.01679 -0.01322 -0.79207 D6 -3.04155 -0.00089 0.00188 -0.03836 -0.03562 -3.07716 D7 1.14457 -0.00260 -0.00306 -0.02942 -0.02986 1.11471 D8 2.37405 0.00089 0.00389 0.00012 0.00328 2.37733 D9 0.11135 -0.00063 0.00158 -0.02146 -0.01911 0.09223 D10 -1.98572 -0.00234 -0.00336 -0.01252 -0.01336 -1.99908 D11 3.13608 0.00047 0.00022 0.02223 0.02240 -3.12471 D12 -0.00543 -0.00008 -0.00292 0.00624 0.00327 -0.00216 D13 -0.01815 0.00017 0.00060 0.00330 0.00395 -0.01420 D14 3.12353 -0.00038 -0.00255 -0.01269 -0.01519 3.10834 D15 0.95266 0.00069 0.00232 -0.01432 -0.01224 0.94042 D16 -3.06249 0.00032 0.00345 -0.01632 -0.01337 -3.07587 D17 -1.07679 -0.00065 0.00705 -0.02786 -0.02021 -1.09700 D18 -2.19169 0.00023 -0.00177 -0.00268 -0.00421 -2.19590 D19 0.07635 -0.00014 -0.00064 -0.00468 -0.00535 0.07100 D20 2.06205 -0.00111 0.00296 -0.01622 -0.01218 2.04986 D21 3.13398 -0.00026 -0.00233 0.00700 0.00492 3.13891 D22 -0.00389 -0.00014 -0.00120 0.00919 0.00825 0.00436 D23 -0.00444 0.00027 0.00234 -0.00638 -0.00430 -0.00874 D24 3.14087 0.00039 0.00348 -0.00419 -0.00097 3.13990 D25 -0.90921 -0.00018 0.00161 -0.00998 -0.00908 -0.91829 D26 2.24239 -0.00012 -0.00581 0.00711 0.00133 2.24373 D27 3.11692 -0.00018 0.00298 -0.01476 -0.01310 3.10382 D28 -0.01466 -0.00013 -0.00444 0.00232 -0.00268 -0.01735 D29 1.09360 0.00107 -0.00085 0.01200 0.01008 1.10368 D30 -2.03798 0.00113 -0.00827 0.02908 0.02049 -2.01748 D31 1.18310 0.00063 0.02975 -0.04142 -0.01464 1.16846 D32 -0.85071 0.00112 0.02987 -0.04814 -0.02209 -0.87279 D33 -2.99683 0.00129 0.02792 -0.03402 -0.00859 -3.00542 D34 -0.01187 0.00103 -0.00415 0.02276 0.01883 0.00696 D35 -3.12764 0.00062 -0.01019 0.01464 0.00507 -3.12257 D36 3.11893 0.00097 0.00383 0.00435 0.00758 3.12651 D37 0.00315 0.00056 -0.00221 -0.00378 -0.00618 -0.00302 D38 0.88252 -0.00028 -0.00082 -0.00786 -0.00821 0.87430 D39 3.12854 0.00026 -0.00616 0.00455 -0.00103 3.12752 D40 -1.07703 0.00073 -0.01384 0.00773 -0.00571 -1.08274 D41 -2.28302 0.00008 0.00483 -0.00048 0.00448 -2.27854 D42 -0.03700 0.00062 -0.00052 0.01193 0.01167 -0.02533 D43 2.04062 0.00110 -0.00820 0.01511 0.00698 2.04760 D44 1.27667 -0.00518 -0.11358 -0.07424 -0.17864 1.09803 D45 -0.94812 0.00252 0.02928 -0.02212 0.00096 -0.94716 D46 -2.96954 -0.00567 -0.11027 -0.08234 -0.18284 3.13081 D47 1.08886 0.00203 0.03259 -0.03022 -0.00325 1.08561 D48 -0.84437 -0.00534 -0.11267 -0.06623 -0.16951 -1.01388 D49 -3.06916 0.00235 0.03019 -0.01410 0.01008 -3.05908 D50 -0.16253 -0.00253 -0.03794 0.04766 0.01565 -0.14689 D51 -2.32381 0.01261 0.12981 0.13106 0.25080 -2.07300 Item Value Threshold Converged? Maximum Force 0.014105 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.593964 0.001800 NO RMS Displacement 0.063224 0.001200 NO Predicted change in Energy=-7.388517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935306 2.894642 -0.404655 2 6 0 -2.403825 4.253811 -0.037197 3 6 0 -1.287785 5.289271 -0.182952 4 6 0 -0.721583 5.197673 -1.585675 5 6 0 -0.338690 3.967637 -1.967895 6 6 0 -0.536464 2.883684 -0.962878 7 6 0 -2.645953 1.775053 -0.236816 8 6 0 -3.633452 4.575071 0.366774 9 1 0 -1.567417 6.310763 0.142198 10 1 0 -0.639922 6.097468 -2.176899 11 1 0 0.101672 3.719182 -2.926036 12 1 0 -0.232065 1.873613 -1.290105 13 1 0 -2.283326 0.791377 -0.496239 14 1 0 -3.932356 5.580710 0.627669 15 16 0 0.582549 3.474807 0.442415 16 8 0 0.451786 2.493068 1.483737 17 8 0 -0.251652 4.923858 0.748425 18 1 0 -3.638769 1.758218 0.189256 19 1 0 -4.433437 3.854891 0.473309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483872 0.000000 3 C 2.490518 1.529368 0.000000 4 C 2.858650 2.473580 1.515456 0.000000 5 C 2.478753 2.841526 2.415268 1.343758 0.000000 6 C 1.506152 2.494228 2.638109 2.403474 1.491350 7 C 1.336664 2.498542 3.767924 4.151740 3.623192 8 C 2.510506 1.333560 2.512853 3.560712 4.083516 9 H 3.479120 2.227738 1.107864 2.222600 3.384154 10 H 3.882906 3.329978 2.246939 1.079743 2.161158 11 H 3.344623 3.861183 3.452576 2.158762 1.083367 12 H 2.174293 3.457118 3.742600 3.372886 2.203566 13 H 2.133830 3.494809 4.617391 4.800141 4.004499 14 H 3.502694 2.130520 2.781330 3.918504 4.717350 15 S 2.719138 3.123349 2.679835 2.963474 2.627005 16 O 3.070097 3.683473 3.690896 4.255934 3.835749 17 O 2.877846 2.387052 1.440334 2.396629 2.881029 18 H 2.132130 2.793626 4.258403 4.846669 4.519442 19 H 2.816658 2.130511 3.518984 4.452004 4.768557 6 7 8 9 10 6 C 0.000000 7 C 2.491220 0.000000 8 C 3.770955 3.029781 0.000000 9 H 3.745521 4.677559 2.707686 0.000000 10 H 3.436998 5.145032 4.212978 2.506782 0.000000 11 H 2.226940 4.308246 5.052355 4.349278 2.601425 12 H 1.104527 2.635525 4.648930 4.850047 4.335170 13 H 2.765327 1.080009 4.109011 5.602121 5.803447 14 H 4.619077 4.109159 1.081074 2.522220 4.355773 15 S 1.891155 3.711300 4.357863 3.571433 3.903023 16 O 2.667423 3.615500 4.719270 4.522356 5.252027 17 O 2.678057 4.076561 3.421093 2.005556 3.175789 18 H 3.495481 1.080511 2.822445 5.001837 5.781078 19 H 4.265241 2.832861 1.081659 3.788801 5.142325 11 12 13 14 15 11 H 0.000000 12 H 2.488729 0.000000 13 H 4.490453 2.451353 0.000000 14 H 5.689243 5.577865 5.188466 0.000000 15 S 3.411367 2.495805 4.036720 4.985330 0.000000 16 O 4.590429 2.923282 3.781124 5.430202 1.437102 17 O 3.883008 3.668785 4.770146 3.740805 1.699789 18 H 5.247983 3.715839 1.800531 3.858735 4.564022 19 H 5.669319 4.968563 3.866280 1.803707 5.030461 16 17 18 19 16 O 0.000000 17 O 2.635194 0.000000 18 H 4.352968 4.669744 0.000000 19 H 5.171164 4.325010 2.260137 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 -0.802405 0.914458 0.483104 2 6 0 -1.458613 -0.111217 -0.364986 3 6 0 -0.595112 -1.366847 -0.494320 4 6 0 -0.243148 -1.858485 0.895291 5 6 0 0.303244 -0.936574 1.705984 6 6 0 0.470932 0.425266 1.121693 7 6 0 -1.253397 2.161186 0.653239 8 6 0 -2.650341 0.004599 -0.952142 9 1 0 -1.010497 -2.138823 -1.171720 10 1 0 -0.425196 -2.892761 1.146243 11 1 0 0.630940 -1.113741 2.723290 12 1 0 0.907851 1.180377 1.799106 13 1 0 -0.754646 2.900155 1.262823 14 1 0 -3.091235 -0.768770 -1.565520 15 16 0 1.658901 0.070373 -0.306329 16 8 0 1.877726 1.334302 -0.954296 17 8 0 0.621583 -0.973336 -1.157167 18 1 0 -2.147894 2.540516 0.180496 19 1 0 -3.273176 0.885018 -0.868927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4112927 1.0901020 0.9314355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2141345584 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999322 -0.002979 -0.017895 -0.032028 Ang= -4.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.306416114157E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682222 -0.000756463 0.001618695 2 6 0.000564049 0.000620110 -0.001677783 3 6 -0.003171135 -0.002091471 0.000730669 4 6 0.000258038 -0.000613475 0.000590330 5 6 -0.001920686 0.000428837 -0.001201359 6 6 0.003040969 0.001439512 -0.000639670 7 6 0.000143913 0.000610492 -0.000202778 8 6 0.001111106 0.000187834 -0.000377588 9 1 -0.000169143 0.000442396 -0.000381838 10 1 -0.000498790 -0.000112427 0.000060896 11 1 -0.000268688 0.000054714 0.000010825 12 1 0.001170060 0.000984711 -0.001321798 13 1 0.000085698 0.000041321 -0.000013929 14 1 0.000102509 -0.000137462 0.000071015 15 16 -0.002043272 0.004246168 -0.012490904 16 8 -0.001537842 -0.008975089 0.014021589 17 8 0.003739054 0.003621737 0.001240644 18 1 -0.000030447 0.000093023 -0.000066908 19 1 0.000106829 -0.000084469 0.000029890 ------------------------------------------------------------------- Cartesian Forces: Max 0.014021589 RMS 0.003058159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016431178 RMS 0.001839565 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.21D-03 DEPred=-7.39D-03 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 8.4853D-01 1.3823D+00 Trust test= 7.05D-01 RLast= 4.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00838 0.01183 0.01256 0.01321 0.01772 Eigenvalues --- 0.01900 0.02051 0.02937 0.02939 0.02976 Eigenvalues --- 0.02976 0.04809 0.04951 0.05132 0.06245 Eigenvalues --- 0.07923 0.08169 0.10597 0.11047 0.12005 Eigenvalues --- 0.13986 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.17535 0.20602 0.20889 Eigenvalues --- 0.24992 0.25002 0.28247 0.28913 0.29962 Eigenvalues --- 0.31253 0.32102 0.32817 0.33180 0.34200 Eigenvalues --- 0.35541 0.35804 0.35824 0.35901 0.36004 Eigenvalues --- 0.36020 0.37024 0.51596 0.58148 0.58851 Eigenvalues --- 0.98946 RFO step: Lambda=-1.62021981D-03 EMin= 8.37932160D-03 Quartic linear search produced a step of -0.01791. Iteration 1 RMS(Cart)= 0.03487920 RMS(Int)= 0.00097491 Iteration 2 RMS(Cart)= 0.00106962 RMS(Int)= 0.00032484 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00032484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80411 -0.00047 -0.00012 0.00151 0.00110 2.80521 R2 2.84621 0.00071 0.00003 -0.00097 -0.00108 2.84513 R3 2.52593 -0.00077 -0.00001 -0.00119 -0.00120 2.52473 R4 2.89009 -0.00209 -0.00018 -0.00079 -0.00105 2.88903 R5 2.52006 -0.00131 -0.00002 -0.00208 -0.00210 2.51796 R6 2.86380 -0.00002 -0.00020 -0.00471 -0.00486 2.85893 R7 2.09356 0.00034 0.00000 0.00098 0.00098 2.09454 R8 2.72184 0.00230 0.00009 0.00489 0.00509 2.72693 R9 2.53934 -0.00040 -0.00002 -0.00205 -0.00204 2.53729 R10 2.04042 -0.00016 0.00000 -0.00046 -0.00046 2.03996 R11 2.81824 -0.00010 -0.00021 0.00202 0.00178 2.82003 R12 2.04727 -0.00013 -0.00001 -0.00041 -0.00042 2.04685 R13 2.08725 -0.00019 -0.00003 -0.00057 -0.00060 2.08665 R14 3.57376 -0.00082 0.00024 -0.00297 -0.00269 3.57108 R15 2.04092 -0.00001 -0.00001 0.00000 -0.00001 2.04091 R16 2.04187 0.00000 0.00000 -0.00002 -0.00002 2.04185 R17 2.04293 -0.00014 0.00001 -0.00040 -0.00039 2.04254 R18 2.04404 -0.00002 0.00000 -0.00005 -0.00005 2.04399 R19 2.71573 0.01643 0.00009 0.01517 0.01526 2.73099 R20 3.21214 0.00156 -0.00005 0.00433 0.00454 3.21668 A1 1.97326 0.00007 -0.00002 -0.00442 -0.00471 1.96856 A2 2.17517 -0.00021 -0.00002 0.00152 0.00162 2.17679 A3 2.13438 0.00014 0.00005 0.00285 0.00303 2.13742 A4 1.94566 0.00056 0.00000 0.00775 0.00745 1.95310 A5 2.19791 0.00002 -0.00001 -0.00268 -0.00255 2.19536 A6 2.13961 -0.00059 0.00002 -0.00509 -0.00494 2.13467 A7 1.89646 -0.00111 0.00002 -0.00555 -0.00518 1.89128 A8 1.99556 0.00060 -0.00010 0.00233 0.00196 1.99752 A9 1.86665 0.00060 -0.00030 0.01703 0.01652 1.88317 A10 2.00611 -0.00033 0.00006 -0.00745 -0.00739 1.99872 A11 1.89066 0.00068 0.00001 -0.00559 -0.00608 1.88457 A12 1.79847 -0.00025 0.00030 0.00132 0.00201 1.80048 A13 2.00983 0.00105 -0.00002 0.00002 -0.00029 2.00954 A14 2.07683 -0.00071 0.00002 -0.00124 -0.00107 2.07576 A15 2.19631 -0.00034 0.00000 0.00126 0.00140 2.19772 A16 2.02177 -0.00060 0.00002 0.00365 0.00328 2.02506 A17 2.18623 0.00023 0.00007 -0.00221 -0.00202 2.18421 A18 2.07512 0.00037 -0.00009 -0.00125 -0.00122 2.07390 A19 1.94727 -0.00098 -0.00002 -0.00663 -0.00624 1.94103 A20 1.95240 0.00085 0.00015 0.01117 0.01114 1.96354 A21 1.84613 -0.00133 -0.00009 -0.02183 -0.02214 1.82399 A22 2.01360 -0.00043 -0.00038 -0.01138 -0.01177 2.00183 A23 1.76717 0.00197 0.00030 0.02644 0.02626 1.79343 A24 1.92082 -0.00008 0.00006 0.00228 0.00291 1.92372 A25 2.15822 -0.00007 0.00000 -0.00046 -0.00046 2.15776 A26 2.15444 -0.00005 0.00001 -0.00028 -0.00027 2.15418 A27 1.97039 0.00012 -0.00001 0.00074 0.00073 1.97112 A28 2.15572 0.00003 -0.00002 0.00027 0.00024 2.15597 A29 2.15483 -0.00014 0.00002 -0.00093 -0.00091 2.15392 A30 1.97262 0.00010 0.00000 0.00063 0.00063 1.97324 A31 1.84530 0.00384 0.00313 0.01178 0.01544 1.86074 A32 1.68087 0.00114 -0.00046 0.01231 0.01046 1.69133 A33 1.99025 -0.00137 0.00206 -0.02149 -0.01888 1.97137 A34 2.04082 -0.00163 0.00047 -0.00586 -0.00719 2.03362 D1 -0.10423 -0.00027 -0.00035 0.02442 0.02412 -0.08010 D2 3.03188 -0.00030 -0.00020 0.01905 0.01907 3.05096 D3 3.00880 0.00003 -0.00005 0.02233 0.02214 3.03095 D4 -0.13827 0.00000 0.00010 0.01696 0.01709 -0.12118 D5 -0.79207 -0.00042 0.00024 -0.01735 -0.01723 -0.80929 D6 -3.07716 0.00030 0.00064 -0.00552 -0.00513 -3.08229 D7 1.11471 0.00074 0.00053 -0.00085 -0.00089 1.11382 D8 2.37733 -0.00071 -0.00006 -0.01529 -0.01527 2.36206 D9 0.09223 0.00001 0.00034 -0.00346 -0.00318 0.08906 D10 -1.99908 0.00046 0.00024 0.00120 0.00106 -1.99802 D11 -3.12471 -0.00015 -0.00040 0.00219 0.00190 -3.12280 D12 -0.00216 -0.00009 -0.00006 0.00247 0.00253 0.00037 D13 -0.01420 0.00018 -0.00007 -0.00020 -0.00038 -0.01459 D14 3.10834 0.00023 0.00027 0.00008 0.00024 3.10859 D15 0.94042 0.00022 0.00022 -0.01200 -0.01168 0.92874 D16 -3.07587 -0.00071 0.00024 -0.02513 -0.02463 -3.10050 D17 -1.09700 -0.00032 0.00036 -0.01166 -0.01063 -1.10764 D18 -2.19590 0.00025 0.00008 -0.00685 -0.00684 -2.20274 D19 0.07100 -0.00069 0.00010 -0.01998 -0.01980 0.05120 D20 2.04986 -0.00030 0.00022 -0.00651 -0.00580 2.04407 D21 3.13891 -0.00009 -0.00009 -0.00012 -0.00032 3.13859 D22 0.00436 0.00007 -0.00015 0.00521 0.00496 0.00932 D23 -0.00874 -0.00011 0.00008 -0.00601 -0.00582 -0.01457 D24 3.13990 0.00005 0.00002 -0.00068 -0.00055 3.13935 D25 -0.91829 -0.00049 0.00016 -0.01020 -0.01016 -0.92846 D26 2.24373 -0.00052 -0.00002 -0.01245 -0.01238 2.23135 D27 3.10382 -0.00006 0.00023 -0.00239 -0.00236 3.10146 D28 -0.01735 -0.00010 0.00005 -0.00464 -0.00457 -0.02192 D29 1.10368 -0.00001 -0.00018 0.00398 0.00334 1.10702 D30 -2.01748 -0.00004 -0.00037 0.00173 0.00113 -2.01635 D31 1.16846 -0.00179 0.00026 -0.07846 -0.07790 1.09057 D32 -0.87279 -0.00115 0.00040 -0.07808 -0.07738 -0.95017 D33 -3.00542 -0.00095 0.00015 -0.06746 -0.06700 -3.07242 D34 0.00696 -0.00004 -0.00034 0.01897 0.01871 0.02567 D35 -3.12257 0.00012 -0.00009 -0.00027 -0.00008 -3.12265 D36 3.12651 -0.00001 -0.00014 0.02136 0.02107 -3.13560 D37 -0.00302 0.00015 0.00011 0.00212 0.00228 -0.00074 D38 0.87430 0.00012 0.00015 -0.00423 -0.00401 0.87029 D39 3.12752 0.00003 0.00002 -0.00470 -0.00441 3.12311 D40 -1.08274 0.00100 0.00010 0.00970 0.01035 -1.07239 D41 -2.27854 -0.00003 -0.00008 0.01370 0.01352 -2.26502 D42 -0.02533 -0.00012 -0.00021 0.01324 0.01312 -0.01220 D43 2.04760 0.00085 -0.00013 0.02764 0.02788 2.07548 D44 1.09803 -0.00120 0.00320 -0.07924 -0.07612 1.02191 D45 -0.94716 -0.00119 -0.00002 -0.06394 -0.06406 -1.01122 D46 3.13081 -0.00195 0.00327 -0.08350 -0.08051 3.05029 D47 1.08561 -0.00193 0.00006 -0.06820 -0.06845 1.01716 D48 -1.01388 -0.00139 0.00304 -0.08087 -0.07788 -1.09177 D49 -3.05908 -0.00137 -0.00018 -0.06557 -0.06582 -3.12490 D50 -0.14689 0.00250 -0.00028 0.09502 0.09457 -0.05232 D51 -2.07300 -0.00205 -0.00449 0.08143 0.07730 -1.99570 Item Value Threshold Converged? Maximum Force 0.016431 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.218273 0.001800 NO RMS Displacement 0.034893 0.001200 NO Predicted change in Energy=-8.644488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925814 2.890201 -0.412901 2 6 0 -2.385771 4.248951 -0.031002 3 6 0 -1.279047 5.291534 -0.190517 4 6 0 -0.732416 5.194808 -1.597873 5 6 0 -0.337029 3.967758 -1.973110 6 6 0 -0.525640 2.882567 -0.966270 7 6 0 -2.642160 1.773025 -0.258821 8 6 0 -3.608491 4.567351 0.392076 9 1 0 -1.564968 6.315635 0.122494 10 1 0 -0.675012 6.089948 -2.198498 11 1 0 0.093074 3.718338 -2.935401 12 1 0 -0.210250 1.879775 -1.304228 13 1 0 -2.283293 0.790511 -0.527690 14 1 0 -3.903728 5.571004 0.663717 15 16 0 0.555484 3.456633 0.473421 16 8 0 0.336281 2.521492 1.553236 17 8 0 -0.215778 4.953150 0.724518 18 1 0 -3.636433 1.757067 0.163845 19 1 0 -4.405003 3.845047 0.509442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484455 0.000000 3 C 2.496831 1.528811 0.000000 4 C 2.852993 2.466437 1.512882 0.000000 5 C 2.473786 2.836934 2.411933 1.342678 0.000000 6 C 1.505578 2.490345 2.640557 2.405855 1.492293 7 C 1.336029 2.499569 3.773943 4.141108 3.615144 8 C 2.508430 1.332448 2.508020 3.553225 4.081186 9 H 3.485750 2.229004 1.108381 2.215640 3.378153 10 H 3.871852 3.318735 2.243726 1.079500 2.160723 11 H 3.335375 3.855094 3.448485 2.156473 1.083145 12 H 2.181418 3.459333 3.744700 3.368727 2.196166 13 H 2.132995 3.495426 4.624003 4.790443 3.996508 14 H 3.501136 2.129472 2.774305 3.913251 4.716417 15 S 2.695042 3.087587 2.678280 2.995029 2.653930 16 O 3.019721 3.592143 3.650081 4.268281 3.870420 17 O 2.910962 2.403243 1.443029 2.391404 2.874525 18 H 2.131395 2.794924 4.263250 4.832704 4.509966 19 H 2.812263 2.128971 3.514808 4.444157 4.767236 6 7 8 9 10 6 C 0.000000 7 C 2.492233 0.000000 8 C 3.766639 3.027494 0.000000 9 H 3.748542 4.684127 2.702805 0.000000 10 H 3.439185 5.125216 4.199365 2.495988 0.000000 11 H 2.226835 4.292997 5.049208 4.341172 2.599522 12 H 1.104209 2.649237 4.652800 4.852591 4.329119 13 H 2.767381 1.080005 4.106901 5.609431 5.784652 14 H 4.614762 4.106979 1.080867 2.513403 4.345823 15 S 1.889733 3.687226 4.310336 3.576781 3.948116 16 O 2.687228 3.565790 4.592935 4.478536 5.275614 17 O 2.691114 4.119160 3.430723 2.009754 3.169736 18 H 3.495846 1.080500 2.819674 5.007316 5.755391 19 H 4.260699 2.826857 1.081633 3.784089 5.126924 11 12 13 14 15 11 H 0.000000 12 H 2.476498 0.000000 13 H 4.473965 2.467188 0.000000 14 H 5.688624 5.580300 5.186364 0.000000 15 S 3.449983 2.496570 4.021080 4.938760 0.000000 16 O 4.651823 2.979194 3.766791 5.297965 1.445178 17 O 3.874939 3.682590 4.813544 3.739841 1.702192 18 H 5.230786 3.729480 1.800955 3.855831 4.533931 19 H 5.667071 4.974701 3.861022 1.803886 4.975801 16 17 18 19 16 O 0.000000 17 O 2.627642 0.000000 18 H 4.277523 4.714889 0.000000 19 H 5.032005 4.338636 2.251621 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 -0.800711 0.893735 0.509422 2 6 0 -1.427446 -0.113911 -0.382462 3 6 0 -0.566359 -1.369883 -0.517844 4 6 0 -0.249178 -1.882133 0.869891 5 6 0 0.292448 -0.977938 1.701672 6 6 0 0.468431 0.397145 1.149298 7 6 0 -1.270619 2.127911 0.711832 8 6 0 -2.601350 0.014639 -0.999587 9 1 0 -0.975675 -2.134525 -1.207982 10 1 0 -0.451945 -2.916287 1.103838 11 1 0 0.596765 -1.173515 2.722624 12 1 0 0.898439 1.127217 1.857369 13 1 0 -0.790746 2.853085 1.352343 14 1 0 -3.022819 -0.743256 -1.644747 15 16 0 1.650334 0.117159 -0.298391 16 8 0 1.781746 1.386852 -0.975996 17 8 0 0.675525 -0.990430 -1.147186 18 1 0 -2.163155 2.510146 0.237747 19 1 0 -3.225674 0.893820 -0.914791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3872790 1.1054143 0.9449169 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4196500448 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.009052 0.003031 -0.006513 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318189784296E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139960 -0.000135520 0.001440489 2 6 0.001698534 0.000277763 -0.001191834 3 6 -0.002206441 -0.000670738 0.001661556 4 6 0.000890785 0.000031699 -0.000219055 5 6 -0.001594249 -0.000850886 -0.000969014 6 6 0.003153231 0.001793988 0.000486178 7 6 -0.000108474 0.000170460 -0.000308377 8 6 -0.000324120 0.000294653 0.000453503 9 1 -0.000276964 0.000033213 0.000282581 10 1 0.000015643 0.000069570 -0.000092348 11 1 0.000139903 -0.000109135 0.000058228 12 1 0.000772045 0.000563881 -0.000533382 13 1 0.000027387 0.000012756 -0.000043025 14 1 -0.000054420 0.000035760 0.000087606 15 16 0.000296619 0.002202750 -0.007486513 16 8 -0.001913053 -0.004475464 0.007462269 17 8 0.000826787 0.000804125 -0.001063209 18 1 -0.000059281 0.000017280 0.000028955 19 1 -0.000143969 -0.000066152 -0.000054608 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486513 RMS 0.001772640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008761833 RMS 0.000971165 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-8.64D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.4270D+00 8.0558D-01 Trust test= 1.36D+00 RLast= 2.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00671 0.01046 0.01218 0.01337 0.01719 Eigenvalues --- 0.01772 0.02031 0.02937 0.02939 0.02976 Eigenvalues --- 0.02979 0.04879 0.05055 0.05184 0.06232 Eigenvalues --- 0.07954 0.08205 0.10436 0.11179 0.12079 Eigenvalues --- 0.14007 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16028 0.17821 0.20261 0.20604 Eigenvalues --- 0.24989 0.24992 0.27804 0.28939 0.30250 Eigenvalues --- 0.31380 0.31962 0.32813 0.33177 0.34265 Eigenvalues --- 0.35542 0.35806 0.35828 0.35901 0.36010 Eigenvalues --- 0.36020 0.37462 0.51630 0.58149 0.59235 Eigenvalues --- 0.87936 RFO step: Lambda=-3.20354257D-04 EMin= 6.70736217D-03 Quartic linear search produced a step of 0.86392. Iteration 1 RMS(Cart)= 0.04314024 RMS(Int)= 0.00154750 Iteration 2 RMS(Cart)= 0.00156648 RMS(Int)= 0.00061193 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00061193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80521 -0.00034 0.00095 -0.00086 -0.00036 2.80485 R2 2.84513 0.00149 -0.00094 0.00632 0.00516 2.85029 R3 2.52473 -0.00013 -0.00104 0.00044 -0.00060 2.52413 R4 2.88903 -0.00146 -0.00091 -0.00362 -0.00465 2.88438 R5 2.51796 0.00070 -0.00181 0.00360 0.00179 2.51975 R6 2.85893 0.00111 -0.00420 0.00659 0.00241 2.86134 R7 2.09454 0.00018 0.00084 0.00038 0.00123 2.09576 R8 2.72693 -0.00010 0.00440 -0.00434 0.00019 2.72712 R9 2.53729 0.00036 -0.00176 0.00160 -0.00020 2.53709 R10 2.03996 0.00011 -0.00040 0.00084 0.00044 2.04040 R11 2.82003 -0.00045 0.00154 -0.00247 -0.00098 2.81904 R12 2.04685 0.00003 -0.00036 0.00034 -0.00002 2.04682 R13 2.08665 -0.00013 -0.00052 -0.00041 -0.00093 2.08572 R14 3.57108 -0.00144 -0.00232 -0.01049 -0.01265 3.55843 R15 2.04091 0.00001 -0.00001 0.00005 0.00005 2.04096 R16 2.04185 0.00007 -0.00002 0.00033 0.00031 2.04216 R17 2.04254 0.00007 -0.00034 0.00060 0.00026 2.04280 R18 2.04399 0.00014 -0.00004 0.00079 0.00074 2.04473 R19 2.73099 0.00876 0.01318 0.00551 0.01869 2.74968 R20 3.21668 0.00052 0.00392 -0.00012 0.00429 3.22097 A1 1.96856 0.00006 -0.00407 -0.00129 -0.00602 1.96254 A2 2.17679 -0.00012 0.00140 0.00047 0.00218 2.17897 A3 2.13742 0.00006 0.00262 0.00105 0.00400 2.14142 A4 1.95310 0.00015 0.00643 0.00095 0.00674 1.95984 A5 2.19536 0.00008 -0.00220 -0.00008 -0.00195 2.19341 A6 2.13467 -0.00023 -0.00426 -0.00082 -0.00477 2.12990 A7 1.89128 -0.00003 -0.00448 0.00530 0.00153 1.89280 A8 1.99752 -0.00011 0.00170 -0.00283 -0.00150 1.99602 A9 1.88317 0.00008 0.01428 -0.00086 0.01292 1.89609 A10 1.99872 0.00018 -0.00638 0.00824 0.00181 2.00053 A11 1.88457 -0.00032 -0.00525 -0.01068 -0.01685 1.86772 A12 1.80048 0.00017 0.00173 -0.00088 0.00169 1.80217 A13 2.00954 0.00017 -0.00025 -0.00140 -0.00224 2.00730 A14 2.07576 -0.00004 -0.00092 0.00181 0.00118 2.07695 A15 2.19772 -0.00013 0.00121 -0.00050 0.00100 2.19872 A16 2.02506 -0.00034 0.00284 -0.00061 0.00157 2.02663 A17 2.18421 0.00031 -0.00174 0.00224 0.00076 2.18497 A18 2.07390 0.00004 -0.00106 -0.00152 -0.00232 2.07158 A19 1.94103 -0.00036 -0.00539 -0.00293 -0.00757 1.93346 A20 1.96354 0.00049 0.00962 0.00294 0.01225 1.97580 A21 1.82399 -0.00061 -0.01913 -0.00033 -0.01990 1.80409 A22 2.00183 -0.00041 -0.01017 -0.00483 -0.01510 1.98673 A23 1.79343 0.00114 0.02269 0.01082 0.03270 1.82613 A24 1.92372 -0.00022 0.00251 -0.00473 -0.00115 1.92258 A25 2.15776 -0.00004 -0.00039 -0.00025 -0.00064 2.15712 A26 2.15418 0.00000 -0.00023 0.00025 0.00002 2.15419 A27 1.97112 0.00004 0.00063 0.00001 0.00064 1.97175 A28 2.15597 0.00006 0.00021 0.00063 0.00083 2.15680 A29 2.15392 -0.00001 -0.00078 0.00044 -0.00035 2.15357 A30 1.97324 -0.00005 0.00054 -0.00102 -0.00049 1.97276 A31 1.86074 0.00150 0.01334 -0.00833 0.00558 1.86632 A32 1.69133 0.00000 0.00904 -0.00571 0.00046 1.69179 A33 1.97137 -0.00092 -0.01631 -0.01662 -0.03225 1.93911 A34 2.03362 0.00013 -0.00622 0.00888 -0.00086 2.03276 D1 -0.08010 0.00003 0.02084 0.01228 0.03323 -0.04687 D2 3.05096 0.00012 0.01648 0.01776 0.03466 3.08562 D3 3.03095 0.00011 0.01913 0.02100 0.03989 3.07083 D4 -0.12118 0.00020 0.01477 0.02649 0.04132 -0.07986 D5 -0.80929 -0.00050 -0.01488 -0.01271 -0.02779 -0.83709 D6 -3.08229 -0.00004 -0.00443 -0.00600 -0.01083 -3.09312 D7 1.11382 0.00035 -0.00077 -0.00165 -0.00344 1.11038 D8 2.36206 -0.00057 -0.01320 -0.02120 -0.03426 2.32780 D9 0.08906 -0.00011 -0.00274 -0.01449 -0.01729 0.07176 D10 -1.99802 0.00028 0.00092 -0.01014 -0.00991 -2.00792 D11 -3.12280 -0.00007 0.00164 -0.00659 -0.00476 -3.12756 D12 0.00037 -0.00004 0.00218 -0.00636 -0.00398 -0.00361 D13 -0.01459 0.00002 -0.00033 0.00290 0.00238 -0.01220 D14 3.10859 0.00004 0.00021 0.00314 0.00316 3.11175 D15 0.92874 -0.00010 -0.01009 -0.01024 -0.02015 0.90859 D16 -3.10050 0.00004 -0.02128 0.00323 -0.01759 -3.11809 D17 -1.10764 0.00025 -0.00919 0.00001 -0.00797 -1.11561 D18 -2.20274 -0.00019 -0.00591 -0.01551 -0.02154 -2.22428 D19 0.05120 -0.00005 -0.01710 -0.00204 -0.01898 0.03222 D20 2.04407 0.00015 -0.00501 -0.00525 -0.00936 2.03470 D21 3.13859 -0.00010 -0.00028 -0.00411 -0.00457 3.13402 D22 0.00932 -0.00012 0.00428 -0.00860 -0.00450 0.00482 D23 -0.01457 0.00000 -0.00503 0.00191 -0.00294 -0.01750 D24 3.13935 -0.00002 -0.00047 -0.00257 -0.00286 3.13648 D25 -0.92846 -0.00008 -0.00878 0.00814 -0.00089 -0.92935 D26 2.23135 -0.00013 -0.01069 0.01277 0.00227 2.23362 D27 3.10146 -0.00006 -0.00203 0.00086 -0.00161 3.09985 D28 -0.02192 -0.00011 -0.00395 0.00549 0.00156 -0.02036 D29 1.10702 -0.00016 0.00289 0.00422 0.00613 1.11315 D30 -2.01635 -0.00022 0.00098 0.00885 0.00929 -2.00707 D31 1.09057 -0.00056 -0.06730 -0.01504 -0.08200 1.00857 D32 -0.95017 -0.00040 -0.06685 -0.01519 -0.08159 -1.03176 D33 -3.07242 -0.00055 -0.05788 -0.01917 -0.07665 3.13411 D34 0.02567 -0.00045 0.01617 -0.01014 0.00614 0.03181 D35 -3.12265 -0.00008 -0.00007 0.00925 0.00973 -3.11292 D36 -3.13560 -0.00039 0.01820 -0.01511 0.00272 -3.13288 D37 -0.00074 -0.00002 0.00197 0.00428 0.00631 0.00557 D38 0.87029 0.00015 -0.00346 0.00989 0.00658 0.87687 D39 3.12311 0.00015 -0.00381 0.00714 0.00394 3.12705 D40 -1.07239 0.00041 0.00894 0.00597 0.01597 -1.05641 D41 -2.26502 -0.00020 0.01168 -0.00822 0.00322 -2.26180 D42 -0.01220 -0.00020 0.01134 -0.01097 0.00058 -0.01162 D43 2.07548 0.00006 0.02409 -0.01215 0.01262 2.08810 D44 1.02191 -0.00090 -0.06576 -0.03454 -0.10034 0.92157 D45 -1.01122 -0.00033 -0.05534 -0.01195 -0.06721 -1.07843 D46 3.05029 -0.00107 -0.06956 -0.03357 -0.10356 2.94673 D47 1.01716 -0.00050 -0.05913 -0.01098 -0.07043 0.94673 D48 -1.09177 -0.00100 -0.06729 -0.03535 -0.10270 -1.19447 D49 -3.12490 -0.00043 -0.05686 -0.01277 -0.06957 3.08872 D50 -0.05232 0.00110 0.08170 0.01909 0.10058 0.04826 D51 -1.99570 -0.00032 0.06678 0.03624 0.10340 -1.89230 Item Value Threshold Converged? Maximum Force 0.008762 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.279425 0.001800 NO RMS Displacement 0.043231 0.001200 NO Predicted change in Energy=-4.805396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915377 2.886288 -0.418683 2 6 0 -2.367481 4.243301 -0.022257 3 6 0 -1.275064 5.293657 -0.204238 4 6 0 -0.740725 5.189464 -1.617141 5 6 0 -0.335658 3.962482 -1.981746 6 6 0 -0.509637 2.884464 -0.965382 7 6 0 -2.640731 1.772146 -0.289531 8 6 0 -3.580525 4.556255 0.434386 9 1 0 -1.568929 6.317571 0.104289 10 1 0 -0.696311 6.079397 -2.226954 11 1 0 0.096045 3.707292 -2.941792 12 1 0 -0.178101 1.889511 -1.309394 13 1 0 -2.286497 0.792179 -0.573515 14 1 0 -3.871826 5.557265 0.720202 15 16 0 0.529103 3.442775 0.502658 16 8 0 0.188416 2.572805 1.618147 17 8 0 -0.182025 4.981071 0.684679 18 1 0 -3.638500 1.756131 0.125242 19 1 0 -4.372169 3.830741 0.567469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484263 0.000000 3 C 2.500283 1.526348 0.000000 4 C 2.849689 2.466823 1.514156 0.000000 5 C 2.469185 2.836682 2.411233 1.342573 0.000000 6 C 1.508306 2.487470 2.639967 2.406495 1.491774 7 C 1.335713 2.500541 3.778010 4.129241 3.602017 8 C 2.507835 1.333394 2.503348 3.560081 4.088939 9 H 3.488156 2.226274 1.109030 2.218529 3.379194 10 H 3.866771 3.320354 2.245823 1.079734 2.161372 11 H 3.329556 3.857454 3.448288 2.156784 1.083133 12 H 2.192044 3.462720 3.743381 3.361687 2.184968 13 H 2.132368 3.495810 4.628462 4.776471 3.979913 14 H 3.501267 2.130915 2.768980 3.924569 4.727403 15 S 2.670961 3.050669 2.679643 3.026043 2.681450 16 O 2.944978 3.466134 3.586906 4.263483 3.894237 17 O 2.934287 2.412526 1.443128 2.377803 2.858488 18 H 2.131258 2.797009 4.267139 4.818794 4.496237 19 H 2.810749 2.129966 3.511084 4.450397 4.775905 6 7 8 9 10 6 C 0.000000 7 C 2.497116 0.000000 8 C 3.766243 3.026307 0.000000 9 H 3.748669 4.686656 2.694015 0.000000 10 H 3.440060 5.107523 4.209677 2.500577 0.000000 11 H 2.224881 4.274251 5.063248 4.343306 2.601097 12 H 1.103717 2.668041 4.661414 4.851867 4.320371 13 H 2.772804 1.080030 4.105928 5.612867 5.763439 14 H 4.614041 4.106371 1.081003 2.502148 4.363742 15 S 1.883038 3.669661 4.258350 3.581186 3.988007 16 O 2.694258 3.504906 4.420439 4.404917 5.278611 17 O 2.688084 4.158308 3.434082 2.011613 3.154111 18 H 3.500339 1.080664 2.817734 5.009021 5.734103 19 H 4.261950 2.823143 1.082027 3.775845 5.135873 11 12 13 14 15 11 H 0.000000 12 H 2.458497 0.000000 13 H 4.447822 2.488170 0.000000 14 H 5.707591 5.587064 5.185848 0.000000 15 S 3.481630 2.489236 4.013902 4.887389 0.000000 16 O 4.699855 3.028485 3.754891 5.118483 1.455071 17 O 3.853716 3.678870 4.853728 3.734688 1.704462 18 H 5.211579 3.748377 1.801493 3.854483 4.511776 19 H 5.682877 4.988105 3.858073 1.804039 4.917030 16 17 18 19 16 O 0.000000 17 O 2.609278 0.000000 18 H 4.188198 4.760297 0.000000 19 H 4.846159 4.346758 2.244514 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 -0.816611 0.847122 0.543833 2 6 0 -1.391089 -0.149623 -0.393989 3 6 0 -0.503827 -1.382584 -0.543359 4 6 0 -0.189792 -1.917161 0.838045 5 6 0 0.325036 -1.017499 1.691309 6 6 0 0.470669 0.372889 1.170730 7 6 0 -1.344437 2.047173 0.799585 8 6 0 -2.549127 -0.028681 -1.043805 9 1 0 -0.889633 -2.140326 -1.255347 10 1 0 -0.370762 -2.960465 1.049220 11 1 0 0.632009 -1.226655 2.708756 12 1 0 0.883507 1.083837 1.907146 13 1 0 -0.902109 2.762446 1.477223 14 1 0 -2.932714 -0.774576 -1.725764 15 16 0 1.636725 0.210769 -0.298918 16 8 0 1.605187 1.481488 -1.007091 17 8 0 0.749267 -0.980077 -1.135275 18 1 0 -2.251414 2.409434 0.336988 19 1 0 -3.197042 0.832899 -0.950709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3632367 1.1245614 0.9632162 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8691078511 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.011860 -0.000577 -0.020851 Ang= -2.75 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) = -0.323089289342E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001060025 -0.000308971 0.000051056 2 6 -0.000232852 0.000182200 -0.000023442 3 6 -0.000178740 0.000724636 0.000065252 4 6 0.000057228 0.000246885 -0.000406612 5 6 -0.000163269 0.000274967 -0.000115145 6 6 0.001200678 0.000225631 0.000966442 7 6 0.000197863 0.000111756 -0.000519038 8 6 0.000104558 -0.000166563 0.000106010 9 1 -0.000021339 -0.000202912 0.000067083 10 1 0.000077225 -0.000088548 0.000068667 11 1 -0.000056021 -0.000027454 -0.000022672 12 1 -0.000075970 -0.000405566 0.000128161 13 1 0.000001295 0.000034243 0.000040879 14 1 0.000029896 -0.000024495 0.000001578 15 16 -0.000449090 0.000633398 -0.000737059 16 8 0.000130683 -0.000460436 0.000655041 17 8 0.000364528 -0.000771062 -0.000411055 18 1 0.000033973 0.000011641 0.000062456 19 1 0.000039376 0.000010649 0.000022398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200678 RMS 0.000374205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746859 RMS 0.000186156 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.90D-04 DEPred=-4.81D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 1.4270D+00 9.5139D-01 Trust test= 1.02D+00 RLast= 3.17D-01 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00609 0.01101 0.01253 0.01339 0.01755 Eigenvalues --- 0.01772 0.02032 0.02937 0.02940 0.02976 Eigenvalues --- 0.02979 0.04888 0.05100 0.05194 0.06192 Eigenvalues --- 0.07979 0.08229 0.10466 0.11229 0.11909 Eigenvalues --- 0.13913 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16027 0.17984 0.20207 0.20597 Eigenvalues --- 0.24993 0.25040 0.27850 0.28998 0.30200 Eigenvalues --- 0.31469 0.31939 0.32823 0.33200 0.34236 Eigenvalues --- 0.35542 0.35806 0.35828 0.35901 0.36012 Eigenvalues --- 0.36021 0.37490 0.51645 0.58137 0.59240 Eigenvalues --- 0.86670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.56090666D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01911 -0.01911 Iteration 1 RMS(Cart)= 0.00920534 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80485 0.00013 -0.00001 0.00052 0.00051 2.80536 R2 2.85029 0.00050 0.00010 0.00160 0.00169 2.85198 R3 2.52413 -0.00030 -0.00001 -0.00053 -0.00054 2.52359 R4 2.88438 0.00030 -0.00009 0.00111 0.00103 2.88541 R5 2.51975 -0.00016 0.00003 -0.00027 -0.00024 2.51951 R6 2.86134 0.00016 0.00005 0.00094 0.00099 2.86233 R7 2.09576 -0.00016 0.00002 -0.00049 -0.00047 2.09529 R8 2.72712 0.00014 0.00000 0.00046 0.00046 2.72758 R9 2.53709 -0.00002 0.00000 0.00034 0.00034 2.53743 R10 2.04040 -0.00011 0.00001 -0.00030 -0.00030 2.04011 R11 2.81904 0.00042 -0.00002 0.00130 0.00128 2.82032 R12 2.04682 0.00000 0.00000 0.00001 0.00001 2.04683 R13 2.08572 0.00030 -0.00002 0.00091 0.00089 2.08662 R14 3.55843 -0.00037 -0.00024 -0.00260 -0.00284 3.55559 R15 2.04096 -0.00004 0.00000 -0.00012 -0.00012 2.04084 R16 2.04216 -0.00001 0.00001 -0.00002 -0.00001 2.04215 R17 2.04280 -0.00003 0.00000 -0.00008 -0.00008 2.04272 R18 2.04473 -0.00003 0.00001 -0.00009 -0.00008 2.04466 R19 2.74968 0.00075 0.00036 0.00107 0.00143 2.75111 R20 3.22097 -0.00038 0.00008 -0.00168 -0.00159 3.21937 A1 1.96254 -0.00010 -0.00012 -0.00034 -0.00050 1.96204 A2 2.17897 0.00035 0.00004 0.00138 0.00144 2.18041 A3 2.14142 -0.00025 0.00008 -0.00100 -0.00091 2.14051 A4 1.95984 -0.00001 0.00013 0.00042 0.00052 1.96036 A5 2.19341 -0.00013 -0.00004 -0.00074 -0.00076 2.19265 A6 2.12990 0.00014 -0.00009 0.00033 0.00025 2.13016 A7 1.89280 0.00011 0.00003 0.00057 0.00060 1.89340 A8 1.99602 -0.00008 -0.00003 -0.00023 -0.00025 1.99577 A9 1.89609 -0.00002 0.00025 -0.00071 -0.00048 1.89561 A10 2.00053 0.00004 0.00003 0.00156 0.00159 2.00213 A11 1.86772 -0.00024 -0.00032 -0.00157 -0.00189 1.86583 A12 1.80217 0.00017 0.00003 0.00008 0.00012 1.80229 A13 2.00730 -0.00021 -0.00004 -0.00067 -0.00073 2.00657 A14 2.07695 0.00013 0.00002 0.00048 0.00051 2.07745 A15 2.19872 0.00007 0.00002 0.00014 0.00016 2.19888 A16 2.02663 0.00017 0.00003 0.00051 0.00053 2.02716 A17 2.18497 -0.00007 0.00001 -0.00013 -0.00011 2.18485 A18 2.07158 -0.00010 -0.00004 -0.00038 -0.00042 2.07116 A19 1.93346 -0.00023 -0.00014 -0.00367 -0.00382 1.92965 A20 1.97580 -0.00014 0.00023 -0.00181 -0.00157 1.97422 A21 1.80409 0.00034 -0.00038 0.00392 0.00354 1.80763 A22 1.98673 0.00015 -0.00029 0.00125 0.00095 1.98768 A23 1.82613 -0.00003 0.00062 0.00094 0.00156 1.82769 A24 1.92258 -0.00006 -0.00002 -0.00009 -0.00010 1.92248 A25 2.15712 0.00001 -0.00001 0.00005 0.00004 2.15716 A26 2.15419 -0.00003 0.00000 -0.00018 -0.00019 2.15401 A27 1.97175 0.00002 0.00001 0.00010 0.00011 1.97186 A28 2.15680 -0.00002 0.00002 -0.00013 -0.00011 2.15669 A29 2.15357 0.00000 -0.00001 0.00000 0.00000 2.15357 A30 1.97276 0.00002 -0.00001 0.00011 0.00010 1.97286 A31 1.86632 0.00035 0.00011 0.00452 0.00463 1.87095 A32 1.69179 -0.00013 0.00001 -0.00055 -0.00059 1.69120 A33 1.93911 0.00007 -0.00062 0.00266 0.00205 1.94116 A34 2.03276 0.00039 -0.00002 0.00183 0.00176 2.03453 D1 -0.04687 0.00028 0.00064 0.01209 0.01273 -0.03415 D2 3.08562 0.00035 0.00066 0.01473 0.01539 3.10101 D3 3.07083 0.00018 0.00076 0.01402 0.01478 3.08562 D4 -0.07986 0.00024 0.00079 0.01666 0.01745 -0.06241 D5 -0.83709 -0.00023 -0.00053 -0.00997 -0.01049 -0.84758 D6 -3.09312 -0.00012 -0.00021 -0.00700 -0.00721 -3.10033 D7 1.11038 -0.00019 -0.00007 -0.00841 -0.00849 1.10189 D8 2.32780 -0.00014 -0.00065 -0.01189 -0.01253 2.31527 D9 0.07176 -0.00003 -0.00033 -0.00892 -0.00925 0.06251 D10 -2.00792 -0.00010 -0.00019 -0.01033 -0.01053 -2.01845 D11 -3.12756 0.00008 -0.00009 -0.00013 -0.00022 -3.12779 D12 -0.00361 0.00000 -0.00008 -0.00313 -0.00321 -0.00682 D13 -0.01220 -0.00003 0.00005 0.00200 0.00205 -0.01016 D14 3.11175 -0.00011 0.00006 -0.00100 -0.00094 3.11081 D15 0.90859 0.00002 -0.00039 -0.00676 -0.00714 0.90145 D16 -3.11809 0.00011 -0.00034 -0.00433 -0.00466 -3.12275 D17 -1.11561 0.00026 -0.00015 -0.00483 -0.00497 -1.12058 D18 -2.22428 -0.00004 -0.00041 -0.00927 -0.00969 -2.23397 D19 0.03222 0.00005 -0.00036 -0.00685 -0.00721 0.02501 D20 2.03470 0.00020 -0.00018 -0.00735 -0.00752 2.02718 D21 3.13402 -0.00005 -0.00009 -0.00190 -0.00199 3.13203 D22 0.00482 -0.00001 -0.00009 -0.00052 -0.00061 0.00421 D23 -0.01750 0.00002 -0.00006 0.00097 0.00091 -0.01659 D24 3.13648 0.00006 -0.00005 0.00235 0.00230 3.13878 D25 -0.92935 -0.00007 -0.00002 -0.00126 -0.00128 -0.93062 D26 2.23362 -0.00001 0.00004 0.00151 0.00156 2.23518 D27 3.09985 -0.00009 -0.00003 -0.00270 -0.00273 3.09712 D28 -0.02036 -0.00003 0.00003 0.00008 0.00011 -0.02026 D29 1.11315 -0.00017 0.00012 -0.00264 -0.00253 1.11062 D30 -2.00707 -0.00011 0.00018 0.00014 0.00031 -2.00676 D31 1.00857 -0.00014 -0.00157 -0.00413 -0.00571 1.00286 D32 -1.03176 -0.00013 -0.00156 -0.00360 -0.00515 -1.03692 D33 3.13411 -0.00015 -0.00146 -0.00470 -0.00617 3.12795 D34 0.03181 -0.00010 0.00012 0.00237 0.00248 0.03430 D35 -3.11292 -0.00004 0.00019 0.00013 0.00032 -3.11260 D36 -3.13288 -0.00017 0.00005 -0.00063 -0.00058 -3.13346 D37 0.00557 -0.00010 0.00012 -0.00286 -0.00274 0.00283 D38 0.87687 0.00022 0.00013 0.00216 0.00228 0.87915 D39 3.12705 -0.00004 0.00008 -0.00249 -0.00241 3.12464 D40 -1.05641 -0.00005 0.00031 -0.00128 -0.00096 -1.05737 D41 -2.26180 0.00017 0.00006 0.00424 0.00429 -2.25751 D42 -0.01162 -0.00010 0.00001 -0.00041 -0.00040 -0.01202 D43 2.08810 -0.00011 0.00024 0.00081 0.00106 2.08916 D44 0.92157 0.00018 -0.00192 0.00294 0.00103 0.92261 D45 -1.07843 0.00006 -0.00128 -0.00095 -0.00222 -1.08065 D46 2.94673 0.00005 -0.00198 0.00085 -0.00113 2.94560 D47 0.94673 -0.00007 -0.00135 -0.00304 -0.00438 0.94235 D48 -1.19447 0.00017 -0.00196 0.00287 0.00090 -1.19356 D49 3.08872 0.00005 -0.00133 -0.00103 -0.00235 3.08637 D50 0.04826 0.00004 0.00192 0.00473 0.00666 0.05492 D51 -1.89230 -0.00031 0.00198 -0.00076 0.00122 -1.89108 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.036728 0.001800 NO RMS Displacement 0.009208 0.001200 NO Predicted change in Energy=-1.872550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916666 2.886748 -0.420825 2 6 0 -2.367252 4.243560 -0.020988 3 6 0 -1.276571 5.295524 -0.208555 4 6 0 -0.742414 5.186741 -1.621743 5 6 0 -0.333724 3.958968 -1.980253 6 6 0 -0.506897 2.883985 -0.959554 7 6 0 -2.645195 1.773700 -0.303645 8 6 0 -3.577044 4.554144 0.445431 9 1 0 -1.571467 6.319462 0.098013 10 1 0 -0.698524 6.074168 -2.234960 11 1 0 0.098661 3.700337 -2.939075 12 1 0 -0.174581 1.887257 -1.299165 13 1 0 -2.290903 0.794639 -0.590433 14 1 0 -3.867282 5.554282 0.735198 15 16 0 0.527538 3.446919 0.507833 16 8 0 0.188923 2.583227 1.629798 17 8 0 -0.181141 4.986644 0.679111 18 1 0 -3.645145 1.757280 0.105807 19 1 0 -4.366308 3.827209 0.584444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484532 0.000000 3 C 2.501396 1.526892 0.000000 4 C 2.847988 2.468219 1.514680 0.000000 5 C 2.467221 2.838125 2.411277 1.342752 0.000000 6 C 1.509201 2.488026 2.640440 2.407623 1.492450 7 C 1.335426 2.501471 3.779606 4.123931 3.595735 8 C 2.507482 1.333269 2.503902 3.564901 4.093569 9 H 3.488822 2.226389 1.108781 2.219897 3.379812 10 H 3.864531 3.322266 2.246495 1.079578 2.161487 11 H 3.326418 3.858893 3.448424 2.156889 1.083137 12 H 2.192105 3.463193 3.744342 3.363493 2.186594 13 H 2.132074 3.496448 4.629543 4.769903 3.971791 14 H 3.501004 2.130704 2.769370 3.931292 4.733364 15 S 2.674010 3.048623 2.680553 3.029002 2.682264 16 O 2.954773 3.466385 3.589397 4.268277 3.898499 17 O 2.937936 2.412757 1.443373 2.376761 2.855103 18 H 2.130887 2.798334 4.269443 4.813676 4.490499 19 H 2.809942 2.129816 3.511591 4.455131 4.780875 6 7 8 9 10 6 C 0.000000 7 C 2.497052 0.000000 8 C 3.766859 3.026603 0.000000 9 H 3.748902 4.688089 2.694326 0.000000 10 H 3.441025 5.100346 4.216735 2.502990 0.000000 11 H 2.225227 4.264524 5.068992 4.344312 2.601222 12 H 1.104190 2.666062 4.661830 4.852611 4.322089 13 H 2.772056 1.079967 4.106220 5.613841 5.754439 14 H 4.614636 4.106762 1.080962 2.502454 4.374145 15 S 1.881535 3.677552 4.251757 3.581240 3.991062 16 O 2.698029 3.525019 4.412453 4.405087 5.283046 17 O 2.685613 4.166579 3.431300 2.011737 3.153126 18 H 3.500437 1.080658 2.818231 5.011358 5.726891 19 H 4.262471 2.822735 1.081986 3.776119 5.143005 11 12 13 14 15 11 H 0.000000 12 H 2.459924 0.000000 13 H 4.434999 2.484941 0.000000 14 H 5.715427 5.587642 5.186180 0.000000 15 S 3.482719 2.488123 4.022982 4.879254 0.000000 16 O 4.704326 3.032381 3.778626 5.106885 1.455826 17 O 3.850214 3.676930 4.861660 3.730013 1.703618 18 H 5.202198 3.746419 1.801499 3.855217 4.519711 19 H 5.689221 4.988183 3.857994 1.804033 4.909197 16 17 18 19 16 O 0.000000 17 O 2.610970 0.000000 18 H 4.207709 4.770408 0.000000 19 H 4.836360 4.343831 2.243607 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 -0.825987 0.841612 0.543910 2 6 0 -1.387707 -0.157398 -0.399640 3 6 0 -0.494427 -1.387594 -0.541307 4 6 0 -0.182413 -1.916506 0.843306 5 6 0 0.327346 -1.011453 1.694194 6 6 0 0.467037 0.378784 1.169663 7 6 0 -1.368048 2.033156 0.808019 8 6 0 -2.538644 -0.038717 -1.062107 9 1 0 -0.873426 -2.148170 -1.253543 10 1 0 -0.358060 -2.959967 1.057375 11 1 0 0.632634 -1.215500 2.713188 12 1 0 0.873653 1.095289 1.904863 13 1 0 -0.933936 2.749213 1.490029 14 1 0 -2.912522 -0.784817 -1.749152 15 16 0 1.635541 0.221358 -0.296620 16 8 0 1.600811 1.488438 -1.012672 17 8 0 0.760139 -0.980811 -1.127750 18 1 0 -2.278334 2.388343 0.346453 19 1 0 -3.189211 0.821554 -0.976140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3612847 1.1225098 0.9640496 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8016553996 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000394 0.001589 -0.003144 Ang= 0.41 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) = -0.323355468942E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360499 0.000091487 0.000068040 2 6 0.000167731 0.000082767 -0.000139924 3 6 -0.000154326 0.000171133 -0.000187529 4 6 0.000121949 -0.000044144 0.000008695 5 6 -0.000206623 0.000190717 0.000055703 6 6 0.000466245 0.000178389 0.000685559 7 6 0.000086002 -0.000027844 -0.000178588 8 6 0.000060514 -0.000093864 0.000186188 9 1 -0.000009557 -0.000144653 -0.000028186 10 1 0.000005783 -0.000064197 0.000046309 11 1 -0.000025242 -0.000019327 0.000015057 12 1 -0.000047819 -0.000132666 0.000105402 13 1 -0.000028884 0.000005925 -0.000018372 14 1 -0.000008542 0.000022911 -0.000025055 15 16 -0.000072361 0.000328156 -0.000227817 16 8 -0.000050814 0.000002359 -0.000195298 17 8 0.000095639 -0.000542172 -0.000130159 18 1 -0.000036156 -0.000000309 -0.000043130 19 1 -0.000003038 -0.000004669 0.000003104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685559 RMS 0.000176855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421855 RMS 0.000099353 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.66D-05 DEPred=-1.87D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 1.6000D+00 1.3975D-01 Trust test= 1.42D+00 RLast= 4.66D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00375 0.01006 0.01174 0.01338 0.01743 Eigenvalues --- 0.01771 0.02035 0.02937 0.02970 0.02977 Eigenvalues --- 0.03013 0.04947 0.05085 0.05314 0.06411 Eigenvalues --- 0.07715 0.08167 0.10256 0.11282 0.11844 Eigenvalues --- 0.14721 0.15996 0.15996 0.15999 0.16001 Eigenvalues --- 0.16006 0.16050 0.17322 0.20186 0.20665 Eigenvalues --- 0.24794 0.24996 0.27925 0.28828 0.30365 Eigenvalues --- 0.31736 0.32008 0.32791 0.33149 0.35188 Eigenvalues --- 0.35560 0.35809 0.35860 0.35919 0.35998 Eigenvalues --- 0.36028 0.37466 0.51891 0.58291 0.59290 Eigenvalues --- 0.89882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98639907D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72477 -0.71532 -0.00946 Iteration 1 RMS(Cart)= 0.01560210 RMS(Int)= 0.00006012 Iteration 2 RMS(Cart)= 0.00010435 RMS(Int)= 0.00001724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80536 -0.00013 0.00036 -0.00075 -0.00039 2.80497 R2 2.85198 0.00009 0.00127 0.00019 0.00145 2.85343 R3 2.52359 -0.00001 -0.00040 0.00001 -0.00039 2.52320 R4 2.88541 -0.00009 0.00070 -0.00094 -0.00023 2.88517 R5 2.51951 0.00000 -0.00015 -0.00008 -0.00023 2.51928 R6 2.86233 -0.00018 0.00074 -0.00071 0.00004 2.86237 R7 2.09529 -0.00014 -0.00033 -0.00059 -0.00092 2.09438 R8 2.72758 0.00002 0.00034 0.00005 0.00039 2.72797 R9 2.53743 -0.00022 0.00024 -0.00064 -0.00040 2.53704 R10 2.04011 -0.00008 -0.00021 -0.00034 -0.00055 2.03956 R11 2.82032 0.00004 0.00092 -0.00026 0.00066 2.82098 R12 2.04683 -0.00002 0.00001 -0.00011 -0.00010 2.04673 R13 2.08662 0.00007 0.00064 0.00018 0.00082 2.08744 R14 3.55559 -0.00042 -0.00218 -0.00296 -0.00514 3.55044 R15 2.04084 -0.00001 -0.00009 -0.00002 -0.00011 2.04073 R16 2.04215 0.00002 -0.00001 0.00008 0.00007 2.04222 R17 2.04272 0.00002 -0.00005 0.00007 0.00002 2.04274 R18 2.04466 0.00001 -0.00005 0.00004 -0.00001 2.04465 R19 2.75111 -0.00014 0.00121 0.00007 0.00128 2.75239 R20 3.21937 -0.00036 -0.00112 -0.00146 -0.00258 3.21680 A1 1.96204 -0.00008 -0.00042 -0.00041 -0.00092 1.96112 A2 2.18041 0.00018 0.00107 0.00096 0.00206 2.18247 A3 2.14051 -0.00010 -0.00062 -0.00044 -0.00102 2.13949 A4 1.96036 0.00002 0.00044 0.00024 0.00061 1.96097 A5 2.19265 -0.00006 -0.00057 -0.00032 -0.00086 2.19179 A6 2.13016 0.00004 0.00014 0.00009 0.00026 2.13042 A7 1.89340 0.00008 0.00045 0.00126 0.00168 1.89508 A8 1.99577 -0.00007 -0.00020 -0.00041 -0.00060 1.99517 A9 1.89561 -0.00003 -0.00022 -0.00109 -0.00133 1.89428 A10 2.00213 0.00002 0.00117 0.00017 0.00134 2.00347 A11 1.86583 -0.00010 -0.00153 -0.00059 -0.00211 1.86372 A12 1.80229 0.00009 0.00011 0.00047 0.00058 1.80287 A13 2.00657 -0.00009 -0.00055 -0.00012 -0.00069 2.00588 A14 2.07745 0.00005 0.00038 0.00000 0.00038 2.07783 A15 2.19888 0.00004 0.00012 0.00014 0.00027 2.19914 A16 2.02716 0.00009 0.00040 -0.00023 0.00015 2.02731 A17 2.18485 -0.00002 -0.00008 0.00026 0.00020 2.18505 A18 2.07116 -0.00006 -0.00033 -0.00004 -0.00036 2.07081 A19 1.92965 -0.00012 -0.00284 -0.00285 -0.00572 1.92393 A20 1.97422 -0.00007 -0.00102 -0.00134 -0.00235 1.97187 A21 1.80763 0.00023 0.00237 0.00378 0.00615 1.81378 A22 1.98768 0.00008 0.00055 0.00079 0.00132 1.98901 A23 1.82769 -0.00005 0.00144 0.00048 0.00194 1.82963 A24 1.92248 -0.00005 -0.00008 -0.00040 -0.00048 1.92200 A25 2.15716 0.00002 0.00002 0.00019 0.00021 2.15737 A26 2.15401 0.00000 -0.00013 0.00003 -0.00010 2.15390 A27 1.97186 -0.00002 0.00008 -0.00015 -0.00007 1.97179 A28 2.15669 -0.00001 -0.00007 -0.00005 -0.00012 2.15657 A29 2.15357 0.00000 -0.00001 0.00000 -0.00001 2.15356 A30 1.97286 0.00000 0.00007 0.00006 0.00013 1.97299 A31 1.87095 -0.00023 0.00341 -0.00354 -0.00012 1.87083 A32 1.69120 -0.00005 -0.00042 -0.00010 -0.00056 1.69064 A33 1.94116 0.00002 0.00118 -0.00146 -0.00029 1.94087 A34 2.03453 0.00014 0.00127 0.00026 0.00149 2.03602 D1 -0.03415 0.00015 0.00954 0.00993 0.01946 -0.01468 D2 3.10101 0.00018 0.01148 0.01307 0.02455 3.12556 D3 3.08562 0.00014 0.01109 0.01549 0.02659 3.11221 D4 -0.06241 0.00017 0.01304 0.01863 0.03167 -0.03074 D5 -0.84758 -0.00010 -0.00787 -0.00850 -0.01635 -0.86393 D6 -3.10033 -0.00005 -0.00533 -0.00604 -0.01138 -3.11171 D7 1.10189 -0.00010 -0.00618 -0.00722 -0.01342 1.08847 D8 2.31527 -0.00010 -0.00941 -0.01393 -0.02331 2.29195 D9 0.06251 -0.00004 -0.00687 -0.01147 -0.01834 0.04417 D10 -2.01845 -0.00009 -0.00772 -0.01266 -0.02039 -2.03884 D11 -3.12779 -0.00002 -0.00021 -0.00456 -0.00476 -3.13255 D12 -0.00682 0.00005 -0.00236 0.00010 -0.00227 -0.00909 D13 -0.01016 -0.00003 0.00151 0.00155 0.00306 -0.00709 D14 3.11081 0.00004 -0.00065 0.00620 0.00556 3.11636 D15 0.90145 0.00000 -0.00537 -0.00620 -0.01157 0.88988 D16 -3.12275 0.00004 -0.00355 -0.00523 -0.00878 -3.13153 D17 -1.12058 0.00009 -0.00368 -0.00559 -0.00927 -1.12985 D18 -2.23397 -0.00003 -0.00723 -0.00921 -0.01645 -2.25042 D19 0.02501 0.00001 -0.00541 -0.00824 -0.01365 0.01136 D20 2.02718 0.00006 -0.00554 -0.00860 -0.01414 2.01305 D21 3.13203 0.00001 -0.00149 -0.00028 -0.00176 3.13027 D22 0.00421 -0.00001 -0.00048 -0.00163 -0.00211 0.00210 D23 -0.01659 0.00004 0.00063 0.00315 0.00378 -0.01281 D24 3.13878 0.00002 0.00164 0.00180 0.00344 -3.14097 D25 -0.93062 -0.00001 -0.00093 0.00068 -0.00024 -0.93086 D26 2.23518 -0.00002 0.00115 0.00003 0.00119 2.23638 D27 3.09712 0.00000 -0.00199 0.00002 -0.00197 3.09515 D28 -0.02026 -0.00001 0.00009 -0.00063 -0.00054 -0.02080 D29 1.11062 -0.00005 -0.00178 -0.00027 -0.00206 1.10856 D30 -2.00676 -0.00006 0.00031 -0.00092 -0.00062 -2.00739 D31 1.00286 0.00005 -0.00491 -0.00005 -0.00499 0.99787 D32 -1.03692 0.00002 -0.00451 -0.00066 -0.00517 -1.04208 D33 3.12795 0.00000 -0.00519 -0.00081 -0.00602 3.12193 D34 0.03430 -0.00008 0.00186 -0.00020 0.00165 0.03594 D35 -3.11260 -0.00005 0.00032 -0.00081 -0.00050 -3.11309 D36 -3.13346 -0.00007 -0.00040 0.00050 0.00010 -3.13336 D37 0.00283 -0.00003 -0.00193 -0.00011 -0.00205 0.00079 D38 0.87915 0.00013 0.00171 0.00309 0.00478 0.88393 D39 3.12464 -0.00001 -0.00171 -0.00056 -0.00227 3.12236 D40 -1.05737 -0.00006 -0.00054 -0.00028 -0.00082 -1.05819 D41 -2.25751 0.00009 0.00314 0.00366 0.00678 -2.25073 D42 -0.01202 -0.00004 -0.00028 0.00001 -0.00028 -0.01230 D43 2.08916 -0.00010 0.00089 0.00028 0.00118 2.09034 D44 0.92261 0.00004 -0.00020 -0.00137 -0.00156 0.92105 D45 -1.08065 0.00010 -0.00225 0.00122 -0.00099 -1.08164 D46 2.94560 -0.00001 -0.00180 -0.00279 -0.00459 2.94101 D47 0.94235 0.00005 -0.00384 -0.00020 -0.00402 0.93833 D48 -1.19356 0.00002 -0.00032 -0.00177 -0.00209 -1.19565 D49 3.08637 0.00008 -0.00236 0.00083 -0.00152 3.08485 D50 0.05492 -0.00011 0.00577 0.00067 0.00645 0.06136 D51 -1.89108 0.00016 0.00186 0.00505 0.00693 -1.88416 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.066991 0.001800 NO RMS Displacement 0.015606 0.001200 NO Predicted change in Energy=-1.589436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917037 2.887494 -0.421959 2 6 0 -2.365654 4.243506 -0.017987 3 6 0 -1.278918 5.297548 -0.215528 4 6 0 -0.744662 5.181073 -1.628086 5 6 0 -0.331240 3.952405 -1.977196 6 6 0 -0.502030 2.883740 -0.948976 7 6 0 -2.651428 1.776545 -0.325643 8 6 0 -3.569824 4.550379 0.464803 9 1 0 -1.576424 6.321759 0.085808 10 1 0 -0.703229 6.064145 -2.247219 11 1 0 0.101657 3.687872 -2.934114 12 1 0 -0.168063 1.884458 -1.280780 13 1 0 -2.298306 0.799228 -0.619518 14 1 0 -3.858934 5.549635 0.758752 15 16 0 0.527116 3.456082 0.514998 16 8 0 0.183625 2.601230 1.643116 17 8 0 -0.180724 4.996241 0.671659 18 1 0 -3.656827 1.760314 0.070357 19 1 0 -4.355091 3.821139 0.613951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484325 0.000000 3 C 2.501634 1.526769 0.000000 4 C 2.844241 2.469629 1.514700 0.000000 5 C 2.463240 2.839381 2.410597 1.342543 0.000000 6 C 1.509969 2.487730 2.639691 2.407861 1.492799 7 C 1.335221 2.502442 3.780658 4.113748 3.584029 8 C 2.506639 1.333147 2.503869 3.572044 4.099922 9 H 3.488269 2.225487 1.108296 2.220456 3.379395 10 H 3.859536 3.323832 2.246522 1.079287 2.161189 11 H 3.320640 3.860071 3.447862 2.156759 1.083083 12 H 2.191475 3.462537 3.744055 3.364633 2.188156 13 H 2.131959 3.497059 4.630037 4.757266 3.956660 14 H 3.500291 2.130535 2.769341 3.941005 4.741432 15 S 2.678631 3.045034 2.680752 3.030813 2.682191 16 O 2.959604 3.457623 3.586603 4.268262 3.898386 17 O 2.942379 2.411668 1.443578 2.375082 2.851085 18 H 2.130676 2.800210 4.271792 4.802812 4.478534 19 H 2.808721 2.129695 3.511504 4.462213 4.787761 6 7 8 9 10 6 C 0.000000 7 C 2.496866 0.000000 8 C 3.766672 3.026948 0.000000 9 H 3.747676 4.688699 2.693523 0.000000 10 H 3.441060 5.086399 4.226573 2.504366 0.000000 11 H 2.225272 4.246972 5.077039 4.344334 2.601219 12 H 1.104623 2.662899 4.661134 4.851874 4.323216 13 H 2.771343 1.079910 4.106537 5.613995 5.736988 14 H 4.614340 4.107333 1.080972 2.501775 4.388514 15 S 1.878813 3.691973 4.240864 3.580670 3.993193 16 O 2.696085 3.548753 4.390442 4.400604 5.283275 17 O 2.681857 4.179167 3.424556 2.012014 3.151711 18 H 3.500553 1.080697 2.819153 5.013492 5.711205 19 H 4.262340 2.822352 1.081980 3.775318 5.153006 11 12 13 14 15 11 H 0.000000 12 H 2.461415 0.000000 13 H 4.411512 2.480509 0.000000 14 H 5.726229 5.587104 5.186670 0.000000 15 S 3.482975 2.485577 4.040916 4.866191 0.000000 16 O 4.705161 3.030943 3.811391 5.081090 1.456504 17 O 3.846188 3.673605 4.875060 3.720626 1.702255 18 H 5.183486 3.743321 1.801442 3.856642 4.536377 19 H 5.698169 4.987178 3.857948 1.804116 4.896837 16 17 18 19 16 O 0.000000 17 O 2.610087 0.000000 18 H 4.234358 4.787075 0.000000 19 H 4.811165 4.336996 2.242782 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 -0.841986 0.830937 0.541571 2 6 0 -1.380561 -0.175732 -0.406994 3 6 0 -0.473742 -1.397437 -0.534028 4 6 0 -0.160476 -1.912543 0.855521 5 6 0 0.337003 -0.995269 1.700236 6 6 0 0.461433 0.392880 1.165438 7 6 0 -1.412751 2.005794 0.818619 8 6 0 -2.520847 -0.066758 -1.089015 9 1 0 -0.840623 -2.166336 -1.242910 10 1 0 -0.324392 -2.956081 1.076930 11 1 0 0.641096 -1.187352 2.721852 12 1 0 0.856207 1.121367 1.895953 13 1 0 -0.995823 2.725171 1.507729 14 1 0 -2.877672 -0.817136 -1.780470 15 16 0 1.633575 0.242253 -0.295155 16 8 0 1.578911 1.502820 -1.022746 17 8 0 0.779556 -0.980090 -1.116251 18 1 0 -2.333171 2.342329 0.363122 19 1 0 -3.178988 0.788917 -1.015854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3594462 1.1206718 0.9668375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8208464265 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.001609 0.001945 -0.007141 Ang= 0.87 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) = -0.323538942365E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142069 0.000090029 0.000001949 2 6 0.000201378 -0.000082246 0.000020811 3 6 -0.000044429 -0.000088688 -0.000233415 4 6 0.000019039 0.000087317 0.000186289 5 6 0.000041309 -0.000133308 -0.000186517 6 6 -0.000127002 -0.000160247 0.000060282 7 6 -0.000138797 -0.000052004 -0.000108729 8 6 -0.000139212 0.000036507 0.000149568 9 1 0.000006486 0.000072198 -0.000049838 10 1 -0.000019925 0.000053031 -0.000036789 11 1 0.000034650 -0.000007055 -0.000002399 12 1 0.000034669 0.000059208 0.000025185 13 1 0.000005859 -0.000014849 0.000059444 14 1 -0.000029306 0.000040574 -0.000013132 15 16 -0.000066059 -0.000143801 0.000446644 16 8 0.000081456 0.000260330 -0.000562591 17 8 0.000028605 0.000018922 0.000225360 18 1 -0.000010771 -0.000017075 -0.000009359 19 1 -0.000020019 -0.000018842 0.000027237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562591 RMS 0.000136009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607750 RMS 0.000081133 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.83D-05 DEPred=-1.59D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 1.6000D+00 2.3395D-01 Trust test= 1.15D+00 RLast= 7.80D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00923 0.01177 0.01339 0.01745 Eigenvalues --- 0.01771 0.02039 0.02948 0.02975 0.02975 Eigenvalues --- 0.03027 0.05008 0.05128 0.05401 0.06401 Eigenvalues --- 0.07961 0.08222 0.10595 0.11336 0.11766 Eigenvalues --- 0.15369 0.15994 0.15996 0.15999 0.16001 Eigenvalues --- 0.16010 0.16104 0.17409 0.20205 0.20497 Eigenvalues --- 0.24997 0.25005 0.27983 0.28772 0.30406 Eigenvalues --- 0.31782 0.31996 0.32834 0.33226 0.35194 Eigenvalues --- 0.35564 0.35810 0.35868 0.35923 0.36029 Eigenvalues --- 0.36047 0.37500 0.52148 0.58354 0.59679 Eigenvalues --- 0.91474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.21289064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22265 -0.24436 -0.00118 0.02289 Iteration 1 RMS(Cart)= 0.00588260 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80497 0.00003 -0.00009 0.00021 0.00012 2.80509 R2 2.85343 0.00001 0.00017 0.00030 0.00047 2.85389 R3 2.52320 0.00014 -0.00006 0.00021 0.00015 2.52336 R4 2.88517 0.00003 0.00003 0.00018 0.00022 2.88539 R5 2.51928 0.00024 -0.00009 0.00047 0.00038 2.51967 R6 2.86237 -0.00004 -0.00007 0.00029 0.00022 2.86259 R7 2.09438 0.00005 -0.00022 0.00022 -0.00001 2.09437 R8 2.72797 0.00012 0.00007 0.00026 0.00034 2.72830 R9 2.53704 0.00016 -0.00009 0.00038 0.00029 2.53733 R10 2.03956 0.00006 -0.00013 0.00021 0.00009 2.03964 R11 2.82098 0.00007 0.00014 0.00019 0.00033 2.82132 R12 2.04673 0.00002 -0.00002 0.00007 0.00005 2.04678 R13 2.08744 -0.00005 0.00018 -0.00011 0.00008 2.08751 R14 3.55044 -0.00001 -0.00079 0.00016 -0.00064 3.54980 R15 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04070 R16 2.04222 0.00001 0.00001 0.00002 0.00002 2.04225 R17 2.04274 0.00004 0.00000 0.00012 0.00012 2.04286 R18 2.04465 0.00003 -0.00002 0.00010 0.00008 2.04472 R19 2.75239 -0.00061 -0.00017 -0.00028 -0.00045 2.75194 R20 3.21680 -0.00001 -0.00064 0.00006 -0.00058 3.21621 A1 1.96112 0.00000 -0.00006 -0.00007 -0.00013 1.96099 A2 2.18247 -0.00005 0.00038 -0.00015 0.00022 2.18270 A3 2.13949 0.00005 -0.00030 0.00023 -0.00007 2.13942 A4 1.96097 0.00001 -0.00003 0.00008 0.00005 1.96103 A5 2.19179 0.00001 -0.00013 0.00004 -0.00009 2.19170 A6 2.13042 -0.00002 0.00016 -0.00012 0.00004 2.13046 A7 1.89508 0.00005 0.00033 0.00108 0.00139 1.89647 A8 1.99517 0.00001 -0.00009 0.00020 0.00011 1.99528 A9 1.89428 -0.00007 -0.00058 -0.00097 -0.00155 1.89274 A10 2.00347 -0.00004 0.00022 -0.00058 -0.00036 2.00311 A11 1.86372 0.00005 -0.00004 0.00016 0.00013 1.86386 A12 1.80287 -0.00002 0.00009 -0.00001 0.00006 1.80293 A13 2.00588 0.00001 -0.00009 0.00042 0.00034 2.00622 A14 2.07783 -0.00002 0.00005 -0.00026 -0.00022 2.07762 A15 2.19914 0.00000 0.00003 -0.00015 -0.00012 2.19902 A16 2.02731 -0.00006 -0.00001 -0.00053 -0.00054 2.02677 A17 2.18505 0.00004 0.00003 0.00033 0.00036 2.18541 A18 2.07081 0.00002 -0.00002 0.00020 0.00018 2.07098 A19 1.92393 0.00005 -0.00102 -0.00041 -0.00144 1.92249 A20 1.97187 0.00003 -0.00077 0.00061 -0.00015 1.97172 A21 1.81378 -0.00004 0.00175 0.00012 0.00187 1.81565 A22 1.98901 -0.00004 0.00062 -0.00030 0.00032 1.98932 A23 1.82963 -0.00001 -0.00035 0.00023 -0.00010 1.82953 A24 1.92200 0.00001 -0.00008 -0.00024 -0.00033 1.92166 A25 2.15737 0.00001 0.00006 0.00004 0.00010 2.15747 A26 2.15390 0.00001 -0.00002 0.00007 0.00005 2.15395 A27 1.97179 -0.00002 -0.00003 -0.00014 -0.00018 1.97161 A28 2.15657 0.00001 -0.00004 0.00006 0.00002 2.15659 A29 2.15356 0.00000 0.00001 0.00002 0.00002 2.15358 A30 1.97299 -0.00001 0.00004 -0.00008 -0.00004 1.97295 A31 1.87083 -0.00023 -0.00026 -0.00090 -0.00117 1.86966 A32 1.69064 0.00008 -0.00012 0.00084 0.00076 1.69140 A33 1.94087 0.00004 0.00063 0.00022 0.00084 1.94171 A34 2.03602 -0.00009 0.00031 -0.00105 -0.00068 2.03534 D1 -0.01468 0.00003 0.00330 0.00456 0.00786 -0.00683 D2 3.12556 0.00002 0.00434 0.00573 0.01006 3.13562 D3 3.11221 0.00004 0.00469 0.00484 0.00953 3.12173 D4 -0.03074 0.00003 0.00573 0.00601 0.01173 -0.01900 D5 -0.86393 -0.00001 -0.00278 -0.00343 -0.00620 -0.87013 D6 -3.11171 -0.00002 -0.00213 -0.00318 -0.00530 -3.11701 D7 1.08847 -0.00002 -0.00272 -0.00328 -0.00599 1.08248 D8 2.29195 -0.00002 -0.00413 -0.00370 -0.00783 2.28412 D9 0.04417 -0.00003 -0.00349 -0.00344 -0.00693 0.03724 D10 -2.03884 -0.00003 -0.00408 -0.00354 -0.00762 -2.04645 D11 -3.13255 0.00004 -0.00095 0.00216 0.00121 -3.13134 D12 -0.00909 0.00000 -0.00034 -0.00034 -0.00069 -0.00978 D13 -0.00709 0.00006 0.00058 0.00246 0.00305 -0.00405 D14 3.11636 0.00001 0.00119 -0.00004 0.00114 3.11751 D15 0.88988 -0.00003 -0.00196 -0.00377 -0.00573 0.88415 D16 -3.13153 -0.00004 -0.00145 -0.00347 -0.00493 -3.13646 D17 -1.12985 -0.00009 -0.00177 -0.00401 -0.00580 -1.13565 D18 -2.25042 -0.00002 -0.00296 -0.00489 -0.00785 -2.25827 D19 0.01136 -0.00003 -0.00245 -0.00460 -0.00705 0.00431 D20 2.01305 -0.00008 -0.00277 -0.00514 -0.00792 2.00513 D21 3.13027 0.00003 -0.00024 0.00006 -0.00018 3.13008 D22 0.00210 0.00002 -0.00035 0.00017 -0.00018 0.00192 D23 -0.01281 0.00002 0.00089 0.00134 0.00223 -0.01058 D24 -3.14097 0.00001 0.00078 0.00145 0.00223 -3.13874 D25 -0.93086 0.00004 -0.00001 0.00110 0.00110 -0.92976 D26 2.23638 0.00002 0.00018 0.00086 0.00103 2.23741 D27 3.09515 0.00001 -0.00034 0.00037 0.00003 3.09518 D28 -0.02080 -0.00001 -0.00016 0.00012 -0.00004 -0.02083 D29 1.10856 0.00002 -0.00054 0.00059 0.00007 1.10862 D30 -2.00739 0.00000 -0.00036 0.00035 0.00000 -2.00739 D31 0.99787 0.00008 0.00089 0.00017 0.00105 0.99892 D32 -1.04208 0.00003 0.00083 -0.00068 0.00015 -1.04194 D33 3.12193 0.00006 0.00055 -0.00008 0.00047 3.12240 D34 0.03594 0.00000 0.00017 -0.00002 0.00015 0.03610 D35 -3.11309 0.00001 -0.00034 0.00080 0.00044 -3.11265 D36 -3.13336 0.00002 -0.00003 0.00025 0.00023 -3.13313 D37 0.00079 0.00003 -0.00054 0.00106 0.00052 0.00131 D38 0.88393 -0.00002 0.00086 0.00070 0.00156 0.88549 D39 3.12236 0.00003 -0.00054 0.00094 0.00038 3.12275 D40 -1.05819 0.00002 -0.00053 0.00063 0.00008 -1.05811 D41 -2.25073 -0.00003 0.00134 -0.00005 0.00129 -2.24944 D42 -0.01230 0.00002 -0.00007 0.00018 0.00011 -0.01219 D43 2.09034 0.00000 -0.00005 -0.00013 -0.00019 2.09015 D44 0.92105 0.00003 0.00193 0.00009 0.00202 0.92307 D45 -1.08164 0.00001 0.00137 -0.00024 0.00113 -1.08051 D46 2.94101 0.00006 0.00137 -0.00022 0.00116 2.94217 D47 0.93833 0.00004 0.00081 -0.00055 0.00027 0.93859 D48 -1.19565 0.00001 0.00187 -0.00057 0.00129 -1.19436 D49 3.08485 -0.00001 0.00131 -0.00090 0.00040 3.08525 D50 0.06136 -0.00006 -0.00101 0.00091 -0.00010 0.06126 D51 -1.88416 0.00014 -0.00085 0.00146 0.00060 -1.88356 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.024256 0.001800 NO RMS Displacement 0.005883 0.001200 NO Predicted change in Energy=-2.650788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917566 2.887728 -0.423284 2 6 0 -2.365509 4.243376 -0.017110 3 6 0 -1.280247 5.298346 -0.218643 4 6 0 -0.744460 5.178925 -1.630500 5 6 0 -0.329453 3.949799 -1.976693 6 6 0 -0.500642 2.883493 -0.945838 7 6 0 -2.654351 1.777674 -0.334079 8 6 0 -3.567371 4.548822 0.472841 9 1 0 -1.578874 6.323145 0.079557 10 1 0 -0.703346 6.060691 -2.251595 11 1 0 0.104982 3.683395 -2.932422 12 1 0 -0.165260 1.883528 -1.274281 13 1 0 -2.301229 0.800515 -0.628410 14 1 0 -3.856062 5.547806 0.768352 15 16 0 0.526119 3.460457 0.517562 16 8 0 0.182170 2.606546 1.645941 17 8 0 -0.182615 5.000229 0.670606 18 1 0 -3.661443 1.761736 0.057645 19 1 0 -4.350839 3.818582 0.626787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484389 0.000000 3 C 2.501826 1.526883 0.000000 4 C 2.843085 2.471049 1.514817 0.000000 5 C 2.462351 2.841070 2.411085 1.342696 0.000000 6 C 1.510216 2.487880 2.639718 2.407742 1.492976 7 C 1.335302 2.502716 3.781087 4.110584 3.580706 8 C 2.506817 1.333350 2.504171 3.576297 4.104042 9 H 3.488502 2.225664 1.108293 2.220311 3.379644 10 H 3.858074 3.325408 2.246526 1.079333 2.161304 11 H 3.319572 3.862118 3.448409 2.157119 1.083108 12 H 2.191618 3.462724 3.744135 3.364819 2.188565 13 H 2.132073 3.497301 4.630421 4.753756 3.952690 14 H 3.500540 2.130782 2.769695 3.946217 4.746142 15 S 2.680448 3.043082 2.680073 3.030128 2.681933 16 O 2.961359 3.454797 3.586241 4.267417 3.897379 17 O 2.944369 2.410562 1.443756 2.375435 2.851870 18 H 2.130788 2.800637 4.272475 4.799563 4.475299 19 H 2.808906 2.129926 3.511835 4.466749 4.792376 6 7 8 9 10 6 C 0.000000 7 C 2.497107 0.000000 8 C 3.767068 3.027208 0.000000 9 H 3.747696 4.689249 2.693885 0.000000 10 H 3.441029 5.082078 4.232131 2.503937 0.000000 11 H 2.225566 4.242296 5.082417 4.344614 2.601626 12 H 1.104665 2.662848 4.661608 4.851946 4.323583 13 H 2.771582 1.079892 4.106785 5.614487 5.732138 14 H 4.614743 4.107720 1.081035 2.502233 4.395764 15 S 1.878474 3.697627 4.235942 3.580199 3.992622 16 O 2.694485 3.557157 4.382655 4.400902 5.282617 17 O 2.682277 4.183747 3.420446 2.012208 3.151983 18 H 3.500853 1.080710 2.819413 5.014382 5.706482 19 H 4.262810 2.822524 1.082022 3.775723 5.159102 11 12 13 14 15 11 H 0.000000 12 H 2.462110 0.000000 13 H 4.405601 2.480409 0.000000 14 H 5.732506 5.587602 5.187025 0.000000 15 S 3.482736 2.485037 4.047523 4.860394 0.000000 16 O 4.703932 3.028392 3.821216 5.072326 1.456264 17 O 3.846892 3.673787 4.879915 3.715320 1.701947 18 H 5.178729 3.743281 1.801333 3.857112 4.542340 19 H 5.704435 4.987741 3.858128 1.804179 4.891308 16 17 18 19 16 O 0.000000 17 O 2.610377 0.000000 18 H 4.243790 4.792265 0.000000 19 H 4.801653 4.332701 2.242723 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 -0.848431 0.826230 0.541610 2 6 0 -1.378096 -0.183740 -0.408562 3 6 0 -0.465372 -1.401747 -0.530078 4 6 0 -0.148747 -1.910836 0.861054 5 6 0 0.343664 -0.988326 1.703277 6 6 0 0.459577 0.399011 1.163986 7 6 0 -1.430763 1.994528 0.822682 8 6 0 -2.514566 -0.079196 -1.098003 9 1 0 -0.827933 -2.175187 -1.236232 10 1 0 -0.306667 -2.954701 1.085479 11 1 0 0.649491 -1.175595 2.725296 12 1 0 0.850599 1.132363 1.891709 13 1 0 -1.019557 2.716916 1.512053 14 1 0 -2.864866 -0.831747 -1.790530 15 16 0 1.631738 0.250618 -0.296385 16 8 0 1.569386 1.509450 -1.025877 17 8 0 0.785405 -0.978852 -1.114157 18 1 0 -2.355083 2.323074 0.369224 19 1 0 -3.175711 0.774666 -1.030352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583698 1.1199280 0.9679874 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8113632819 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000700 0.000353 -0.003076 Ang= 0.36 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) = -0.323574272065E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196707 0.000023198 0.000039863 2 6 0.000014634 -0.000020254 0.000001888 3 6 -0.000063912 -0.000155549 -0.000221326 4 6 0.000011394 -0.000083973 0.000202887 5 6 -0.000000290 0.000009508 -0.000034402 6 6 -0.000278727 -0.000065629 -0.000134047 7 6 -0.000019426 0.000045986 0.000055789 8 6 0.000073372 -0.000000110 0.000024625 9 1 -0.000011236 0.000056979 -0.000056103 10 1 -0.000015246 0.000031067 -0.000019648 11 1 0.000001700 0.000013537 0.000025984 12 1 0.000024785 0.000083671 0.000018072 13 1 -0.000003477 0.000003944 -0.000008194 14 1 -0.000000424 0.000007764 -0.000016283 15 16 0.000038347 -0.000193669 0.000335135 16 8 0.000041257 0.000155776 -0.000299780 17 8 -0.000005865 0.000093937 0.000122037 18 1 -0.000010290 0.000002137 -0.000047136 19 1 0.000006696 -0.000008319 0.000010640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335135 RMS 0.000101796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333370 RMS 0.000051858 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.53D-06 DEPred=-2.65D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 1.6000D+00 9.4011D-02 Trust test= 1.33D+00 RLast= 3.13D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00863 0.01183 0.01338 0.01770 Eigenvalues --- 0.01774 0.02037 0.02919 0.02966 0.02983 Eigenvalues --- 0.03136 0.05066 0.05136 0.05394 0.06407 Eigenvalues --- 0.08010 0.08322 0.10622 0.11295 0.11938 Eigenvalues --- 0.14500 0.15992 0.15996 0.15999 0.16001 Eigenvalues --- 0.16006 0.16055 0.17466 0.20254 0.20828 Eigenvalues --- 0.24992 0.25023 0.28057 0.28732 0.30315 Eigenvalues --- 0.31960 0.32820 0.32949 0.33627 0.35412 Eigenvalues --- 0.35809 0.35842 0.35914 0.35948 0.36022 Eigenvalues --- 0.36134 0.37261 0.52685 0.58340 0.61385 Eigenvalues --- 0.86584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.36113936D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38918 -0.29799 -0.26300 0.17075 0.00105 Iteration 1 RMS(Cart)= 0.00370942 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80509 -0.00007 -0.00007 -0.00013 -0.00020 2.80489 R2 2.85389 -0.00014 0.00002 -0.00031 -0.00029 2.85360 R3 2.52336 -0.00002 0.00012 -0.00019 -0.00007 2.52328 R4 2.88539 -0.00011 -0.00011 -0.00018 -0.00029 2.88510 R5 2.51967 -0.00006 0.00017 -0.00024 -0.00007 2.51960 R6 2.86259 -0.00015 -0.00008 -0.00039 -0.00048 2.86211 R7 2.09437 0.00004 -0.00001 0.00014 0.00013 2.09450 R8 2.72830 0.00008 0.00009 0.00026 0.00035 2.72865 R9 2.53733 -0.00005 0.00002 -0.00012 -0.00010 2.53723 R10 2.03964 0.00004 0.00003 0.00010 0.00014 2.03978 R11 2.82132 -0.00003 -0.00003 0.00001 -0.00001 2.82130 R12 2.04678 -0.00003 0.00001 -0.00008 -0.00008 2.04670 R13 2.08751 -0.00007 -0.00005 -0.00013 -0.00018 2.08734 R14 3.54980 0.00007 -0.00022 0.00058 0.00037 3.55017 R15 2.04070 0.00000 0.00000 -0.00003 -0.00003 2.04067 R16 2.04225 -0.00001 0.00002 -0.00004 -0.00003 2.04222 R17 2.04286 0.00000 0.00006 -0.00003 0.00003 2.04289 R18 2.04472 0.00000 0.00004 -0.00002 0.00002 2.04474 R19 2.75194 -0.00033 -0.00032 -0.00017 -0.00049 2.75145 R20 3.21621 0.00006 -0.00019 0.00031 0.00012 3.21634 A1 1.96099 0.00001 -0.00004 0.00002 -0.00002 1.96097 A2 2.18270 -0.00007 0.00002 -0.00017 -0.00016 2.18254 A3 2.13942 0.00005 0.00003 0.00017 0.00019 2.13961 A4 1.96103 0.00001 -0.00002 0.00007 0.00005 1.96108 A5 2.19170 0.00002 0.00002 0.00004 0.00006 2.19176 A6 2.13046 -0.00003 0.00000 -0.00011 -0.00011 2.13034 A7 1.89647 0.00002 0.00059 0.00054 0.00113 1.89760 A8 1.99528 0.00002 0.00003 0.00008 0.00012 1.99540 A9 1.89274 -0.00004 -0.00066 -0.00052 -0.00117 1.89156 A10 2.00311 -0.00003 -0.00029 -0.00045 -0.00075 2.00236 A11 1.86386 0.00005 0.00020 0.00000 0.00020 1.86406 A12 1.80293 -0.00001 0.00005 0.00029 0.00035 1.80328 A13 2.00622 0.00004 0.00020 0.00017 0.00037 2.00659 A14 2.07762 -0.00003 -0.00014 -0.00011 -0.00025 2.07737 A15 2.19902 -0.00001 -0.00005 -0.00006 -0.00011 2.19891 A16 2.02677 -0.00003 -0.00029 -0.00011 -0.00039 2.02638 A17 2.18541 0.00001 0.00018 0.00001 0.00018 2.18559 A18 2.07098 0.00002 0.00011 0.00010 0.00021 2.07119 A19 1.92249 0.00002 -0.00042 0.00010 -0.00032 1.92217 A20 1.97172 0.00003 -0.00002 0.00033 0.00031 1.97203 A21 1.81565 -0.00004 0.00070 -0.00031 0.00040 1.81604 A22 1.98932 -0.00002 0.00010 -0.00009 0.00001 1.98933 A23 1.82953 0.00002 -0.00017 0.00015 -0.00002 1.82951 A24 1.92166 -0.00002 -0.00016 -0.00022 -0.00038 1.92128 A25 2.15747 0.00000 0.00005 -0.00006 0.00000 2.15746 A26 2.15395 0.00001 0.00004 0.00003 0.00007 2.15403 A27 1.97161 0.00000 -0.00009 0.00004 -0.00005 1.97156 A28 2.15659 0.00000 0.00001 -0.00006 -0.00004 2.15654 A29 2.15358 0.00000 0.00001 -0.00004 -0.00003 2.15355 A30 1.97295 0.00001 -0.00002 0.00009 0.00007 1.97303 A31 1.86966 -0.00010 -0.00127 0.00040 -0.00087 1.86879 A32 1.69140 -0.00001 0.00035 -0.00005 0.00030 1.69171 A33 1.94171 0.00004 -0.00002 0.00058 0.00056 1.94227 A34 2.03534 -0.00006 -0.00043 -0.00022 -0.00065 2.03470 D1 -0.00683 0.00000 0.00261 0.00142 0.00404 -0.00279 D2 3.13562 -0.00002 0.00347 0.00255 0.00603 -3.14154 D3 3.12173 0.00003 0.00355 0.00224 0.00579 3.12753 D4 -0.01900 0.00002 0.00441 0.00337 0.00779 -0.01122 D5 -0.87013 0.00004 -0.00207 -0.00069 -0.00277 -0.87290 D6 -3.11701 0.00002 -0.00185 -0.00092 -0.00277 -3.11978 D7 1.08248 0.00005 -0.00209 -0.00063 -0.00273 1.07976 D8 2.28412 0.00000 -0.00298 -0.00148 -0.00447 2.27965 D9 0.03724 -0.00002 -0.00276 -0.00171 -0.00447 0.03277 D10 -2.04645 0.00001 -0.00300 -0.00143 -0.00443 -2.05088 D11 -3.13134 -0.00003 0.00008 -0.00064 -0.00056 -3.13190 D12 -0.00978 0.00002 0.00008 0.00056 0.00064 -0.00914 D13 -0.00405 0.00001 0.00111 0.00025 0.00136 -0.00269 D14 3.11751 0.00006 0.00111 0.00145 0.00256 3.12007 D15 0.88415 -0.00003 -0.00204 -0.00136 -0.00340 0.88075 D16 -3.13646 -0.00004 -0.00190 -0.00144 -0.00334 -3.13980 D17 -1.13565 -0.00007 -0.00224 -0.00137 -0.00361 -1.13925 D18 -2.25827 -0.00001 -0.00287 -0.00244 -0.00531 -2.26358 D19 0.00431 -0.00003 -0.00273 -0.00253 -0.00525 -0.00094 D20 2.00513 -0.00006 -0.00307 -0.00245 -0.00552 1.99961 D21 3.13008 0.00002 0.00012 -0.00038 -0.00026 3.12982 D22 0.00192 0.00002 -0.00015 -0.00003 -0.00018 0.00174 D23 -0.01058 0.00001 0.00106 0.00086 0.00191 -0.00866 D24 -3.13874 0.00000 0.00079 0.00121 0.00200 -3.13674 D25 -0.92976 0.00004 0.00063 0.00046 0.00109 -0.92867 D26 2.23741 0.00001 0.00024 0.00055 0.00079 2.23820 D27 3.09518 0.00003 0.00030 0.00024 0.00055 3.09573 D28 -0.02083 0.00000 -0.00008 0.00033 0.00025 -0.02058 D29 1.10862 0.00003 0.00027 0.00013 0.00040 1.10902 D30 -2.00739 0.00000 -0.00012 0.00022 0.00010 -2.00730 D31 0.99892 0.00004 0.00102 -0.00025 0.00077 0.99969 D32 -1.04194 0.00001 0.00056 -0.00062 -0.00006 -1.04200 D33 3.12240 0.00004 0.00077 -0.00025 0.00053 3.12292 D34 0.03610 0.00000 -0.00022 0.00023 0.00001 0.03611 D35 -3.11265 -0.00001 0.00006 0.00026 0.00032 -3.11233 D36 -3.13313 0.00003 0.00020 0.00014 0.00034 -3.13280 D37 0.00131 0.00002 0.00048 0.00016 0.00064 0.00195 D38 0.88549 -0.00004 0.00065 -0.00025 0.00040 0.88589 D39 3.12275 0.00001 0.00035 0.00021 0.00056 3.12331 D40 -1.05811 -0.00001 0.00011 -0.00001 0.00009 -1.05801 D41 -2.24944 -0.00003 0.00038 -0.00027 0.00011 -2.24933 D42 -0.01219 0.00002 0.00008 0.00019 0.00028 -0.01191 D43 2.09015 0.00000 -0.00016 -0.00003 -0.00020 2.08995 D44 0.92307 0.00000 0.00057 0.00016 0.00073 0.92380 D45 -1.08051 -0.00001 0.00080 -0.00056 0.00024 -1.08026 D46 2.94217 0.00001 0.00033 0.00020 0.00053 2.94270 D47 0.93859 0.00000 0.00056 -0.00052 0.00005 0.93864 D48 -1.19436 -0.00001 0.00027 0.00006 0.00032 -1.19404 D49 3.08525 -0.00002 0.00049 -0.00066 -0.00016 3.08509 D50 0.06126 -0.00002 -0.00070 0.00073 0.00003 0.06129 D51 -1.88356 0.00008 0.00055 0.00014 0.00069 -1.88287 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.016318 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-1.013926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917548 2.887780 -0.423765 2 6 0 -2.365302 4.243129 -0.016777 3 6 0 -1.281258 5.298634 -0.220875 4 6 0 -0.744245 5.177533 -1.631853 5 6 0 -0.328321 3.948322 -1.976434 6 6 0 -0.500038 2.883374 -0.944273 7 6 0 -2.655863 1.778479 -0.338497 8 6 0 -3.565429 4.547667 0.477868 9 1 0 -1.580880 6.323964 0.074748 10 1 0 -0.703294 6.058619 -2.254048 11 1 0 0.107297 3.681053 -2.931337 12 1 0 -0.163484 1.883279 -1.270797 13 1 0 -2.303174 0.801464 -0.633765 14 1 0 -3.853843 5.546558 0.774023 15 16 0 0.525154 3.462916 0.519457 16 8 0 0.180290 2.609478 1.647580 17 8 0 -0.184198 5.002711 0.670112 18 1 0 -3.664333 1.763122 0.049649 19 1 0 -4.347526 3.816713 0.635422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484283 0.000000 3 C 2.501650 1.526728 0.000000 4 C 2.842374 2.471721 1.514565 0.000000 5 C 2.461945 2.841911 2.411103 1.342643 0.000000 6 C 1.510060 2.487648 2.639524 2.407399 1.492968 7 C 1.335263 2.502485 3.780856 4.108604 3.578897 8 C 2.506727 1.333313 2.503924 3.578650 4.106298 9 H 3.488441 2.225661 1.108362 2.219628 3.379338 10 H 3.857275 3.326207 2.246199 1.079405 2.161256 11 H 3.319217 3.863202 3.448370 2.157136 1.083067 12 H 2.191626 3.462580 3.743849 3.364484 2.188491 13 H 2.132022 3.497084 4.630263 4.751465 3.950381 14 H 3.500434 2.130739 2.769383 3.948926 4.748545 15 S 2.680903 3.041548 2.679753 3.029756 2.682071 16 O 2.961224 3.452382 3.585918 4.266656 3.896751 17 O 2.945166 2.409563 1.443942 2.375554 2.852492 18 H 2.130782 2.800416 4.272245 4.797142 4.473152 19 H 2.808841 2.129885 3.511601 4.469452 4.795114 6 7 8 9 10 6 C 0.000000 7 C 2.497066 0.000000 8 C 3.766826 3.026907 0.000000 9 H 3.747569 4.689114 2.693728 0.000000 10 H 3.440785 5.079514 4.235346 2.502769 0.000000 11 H 2.225661 4.240008 5.085530 4.344129 2.601653 12 H 1.104571 2.663103 4.661547 4.851719 4.323383 13 H 2.771653 1.079876 4.106465 5.614419 5.729102 14 H 4.614444 4.107466 1.081052 2.501940 4.399702 15 S 1.878668 3.700308 4.232172 3.580326 3.992379 16 O 2.693617 3.560734 4.376668 4.401469 5.282045 17 O 2.682831 4.185940 3.417126 2.012682 3.152002 18 H 3.500801 1.080697 2.819015 5.014248 5.703163 19 H 4.262595 2.822169 1.082032 3.775579 5.162907 11 12 13 14 15 11 H 0.000000 12 H 2.462256 0.000000 13 H 4.402413 2.480807 0.000000 14 H 5.735890 5.587455 5.186749 0.000000 15 S 3.482838 2.484851 4.051257 4.856128 0.000000 16 O 4.703199 3.026957 3.826362 5.065943 1.456005 17 O 3.847360 3.674018 4.882686 3.711181 1.702012 18 H 5.175899 3.743522 1.801276 3.856815 4.545527 19 H 5.708382 4.987789 3.857711 1.804245 4.886883 16 17 18 19 16 O 0.000000 17 O 2.610720 0.000000 18 H 4.248627 4.794919 0.000000 19 H 4.794059 4.329099 2.242123 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 -0.851652 0.823209 0.542007 2 6 0 -1.376445 -0.188225 -0.409145 3 6 0 -0.460682 -1.404020 -0.527967 4 6 0 -0.141623 -1.910225 0.863386 5 6 0 0.347836 -0.985314 1.704610 6 6 0 0.458424 0.401783 1.163603 7 6 0 -1.440812 1.987379 0.825779 8 6 0 -2.510260 -0.085685 -1.103172 9 1 0 -0.821234 -2.180126 -1.232331 10 1 0 -0.296009 -2.954445 1.088967 11 1 0 0.655010 -1.170504 2.726562 12 1 0 0.847599 1.137269 1.890019 13 1 0 -1.033439 2.710913 1.516197 14 1 0 -2.856817 -0.839285 -1.796468 15 16 0 1.630435 0.255841 -0.297385 16 8 0 1.562859 1.514040 -1.026985 17 8 0 0.788382 -0.977653 -1.113646 18 1 0 -2.368017 2.310766 0.374540 19 1 0 -3.172694 0.767451 -1.038892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576693 1.1198506 0.9689046 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8232735556 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000155 0.000134 -0.001813 Ang= 0.21 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) = -0.323586807040E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129512 -0.000001452 -0.000016719 2 6 -0.000009016 0.000008102 0.000024938 3 6 -0.000031664 -0.000038690 -0.000075490 4 6 -0.000003110 -0.000007811 0.000062884 5 6 0.000021811 -0.000028048 0.000002075 6 6 -0.000131520 -0.000029010 -0.000137243 7 6 -0.000054202 -0.000011828 0.000008112 8 6 -0.000006148 0.000014656 0.000025691 9 1 -0.000003532 0.000022338 -0.000009882 10 1 0.000001217 0.000016467 -0.000013846 11 1 -0.000003907 0.000005197 0.000011731 12 1 0.000017681 0.000032396 0.000006788 13 1 0.000006489 -0.000006631 0.000002857 14 1 -0.000002723 0.000001723 -0.000009884 15 16 0.000047217 -0.000091074 0.000144962 16 8 0.000011519 0.000045557 -0.000066760 17 8 0.000009178 0.000073285 0.000037287 18 1 0.000003117 -0.000003160 0.000001484 19 1 -0.000001919 -0.000002018 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144962 RMS 0.000045938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084322 RMS 0.000019192 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.25D-06 DEPred=-1.01D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.6000D+00 5.8567D-02 Trust test= 1.24D+00 RLast= 1.95D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00929 0.01188 0.01336 0.01772 Eigenvalues --- 0.01774 0.02025 0.02879 0.02965 0.02989 Eigenvalues --- 0.03186 0.04856 0.05118 0.05296 0.06422 Eigenvalues --- 0.07440 0.08182 0.10068 0.11322 0.11857 Eigenvalues --- 0.13860 0.15994 0.15996 0.15998 0.16002 Eigenvalues --- 0.16008 0.16057 0.17478 0.20247 0.21186 Eigenvalues --- 0.24666 0.25000 0.28123 0.28745 0.30270 Eigenvalues --- 0.31981 0.32001 0.32880 0.33099 0.35499 Eigenvalues --- 0.35699 0.35810 0.35862 0.35923 0.36028 Eigenvalues --- 0.36165 0.37130 0.52893 0.58385 0.62164 Eigenvalues --- 0.85060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.50266399D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28043 -0.26797 -0.09264 0.10027 -0.02009 Iteration 1 RMS(Cart)= 0.00066291 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80489 0.00004 -0.00001 0.00013 0.00012 2.80501 R2 2.85360 -0.00004 -0.00016 -0.00006 -0.00022 2.85338 R3 2.52328 0.00004 0.00000 0.00009 0.00009 2.52337 R4 2.88510 -0.00001 -0.00004 0.00001 -0.00003 2.88507 R5 2.51960 0.00002 0.00000 0.00005 0.00004 2.51964 R6 2.86211 -0.00003 -0.00011 -0.00008 -0.00019 2.86192 R7 2.09450 0.00002 0.00010 0.00000 0.00010 2.09460 R8 2.72865 0.00004 0.00008 0.00008 0.00016 2.72881 R9 2.53723 0.00002 0.00001 -0.00003 -0.00001 2.53722 R10 2.03978 0.00002 0.00008 0.00002 0.00010 2.03988 R11 2.82130 -0.00003 -0.00003 -0.00011 -0.00014 2.82117 R12 2.04670 -0.00001 -0.00001 -0.00004 -0.00005 2.04665 R13 2.08734 -0.00003 -0.00010 -0.00003 -0.00013 2.08721 R14 3.55017 0.00008 0.00045 0.00024 0.00069 3.55086 R15 2.04067 0.00001 0.00000 0.00003 0.00002 2.04069 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04289 0.00000 0.00001 0.00000 0.00000 2.04290 R18 2.04474 0.00000 0.00001 0.00001 0.00001 2.04476 R19 2.75145 -0.00008 -0.00022 0.00005 -0.00017 2.75128 R20 3.21634 0.00006 0.00020 0.00011 0.00031 3.21665 A1 1.96097 0.00001 0.00006 -0.00003 0.00004 1.96101 A2 2.18254 -0.00004 -0.00018 -0.00002 -0.00020 2.18234 A3 2.13961 0.00002 0.00012 0.00005 0.00016 2.13977 A4 1.96108 -0.00001 -0.00002 0.00000 -0.00002 1.96105 A5 2.19176 0.00002 0.00007 0.00004 0.00011 2.19187 A6 2.13034 -0.00001 -0.00005 -0.00004 -0.00009 2.13026 A7 1.89760 0.00001 0.00021 0.00019 0.00041 1.89801 A8 1.99540 0.00000 0.00008 -0.00002 0.00006 1.99545 A9 1.89156 -0.00001 -0.00025 -0.00003 -0.00028 1.89128 A10 2.00236 -0.00001 -0.00029 0.00000 -0.00029 2.00208 A11 1.86406 0.00001 0.00019 -0.00020 -0.00001 1.86404 A12 1.80328 -0.00001 0.00005 0.00002 0.00007 1.80335 A13 2.00659 0.00001 0.00015 -0.00001 0.00014 2.00673 A14 2.07737 -0.00001 -0.00009 0.00003 -0.00006 2.07731 A15 2.19891 -0.00001 -0.00005 -0.00003 -0.00008 2.19883 A16 2.02638 0.00000 -0.00012 0.00006 -0.00006 2.02632 A17 2.18559 0.00000 0.00004 -0.00002 0.00001 2.18561 A18 2.07119 0.00000 0.00008 -0.00003 0.00005 2.07124 A19 1.92217 0.00002 0.00028 0.00000 0.00028 1.92245 A20 1.97203 0.00001 0.00024 0.00010 0.00034 1.97237 A21 1.81604 -0.00002 -0.00029 -0.00014 -0.00043 1.81562 A22 1.98933 0.00000 -0.00008 0.00000 -0.00008 1.98926 A23 1.82951 0.00001 -0.00013 0.00014 0.00001 1.82952 A24 1.92128 -0.00001 -0.00007 -0.00012 -0.00020 1.92109 A25 2.15746 -0.00001 -0.00002 -0.00003 -0.00004 2.15742 A26 2.15403 0.00001 0.00003 0.00002 0.00005 2.15408 A27 1.97156 0.00000 -0.00001 0.00000 -0.00001 1.97155 A28 2.15654 0.00000 0.00000 0.00000 -0.00001 2.15653 A29 2.15355 0.00000 -0.00001 0.00001 0.00000 2.15355 A30 1.97303 0.00000 0.00001 0.00000 0.00001 1.97304 A31 1.86879 0.00000 -0.00015 -0.00003 -0.00018 1.86861 A32 1.69171 -0.00001 0.00013 -0.00008 0.00004 1.69175 A33 1.94227 0.00001 0.00023 -0.00019 0.00004 1.94231 A34 2.03470 -0.00001 -0.00027 0.00000 -0.00027 2.03442 D1 -0.00279 0.00000 -0.00008 0.00072 0.00065 -0.00214 D2 -3.14154 -0.00001 0.00016 0.00076 0.00092 -3.14062 D3 3.12753 0.00000 -0.00009 0.00063 0.00054 3.12807 D4 -0.01122 0.00000 0.00014 0.00067 0.00081 -0.01041 D5 -0.87290 0.00002 0.00025 -0.00039 -0.00015 -0.87305 D6 -3.11978 0.00000 -0.00008 -0.00048 -0.00055 -3.12033 D7 1.07976 0.00002 0.00007 -0.00030 -0.00023 1.07953 D8 2.27965 0.00001 0.00027 -0.00030 -0.00004 2.27961 D9 0.03277 -0.00001 -0.00006 -0.00039 -0.00045 0.03232 D10 -2.05088 0.00001 0.00009 -0.00021 -0.00012 -2.05100 D11 -3.13190 0.00000 0.00023 0.00013 0.00036 -3.13154 D12 -0.00914 -0.00001 0.00029 -0.00020 0.00009 -0.00906 D13 -0.00269 0.00001 0.00022 0.00003 0.00025 -0.00244 D14 3.12007 0.00000 0.00027 -0.00030 -0.00003 3.12004 D15 0.88075 -0.00002 -0.00024 -0.00060 -0.00083 0.87991 D16 -3.13980 -0.00002 -0.00039 -0.00044 -0.00083 -3.14063 D17 -1.13925 -0.00003 -0.00044 -0.00044 -0.00088 -1.14014 D18 -2.26358 -0.00001 -0.00046 -0.00063 -0.00110 -2.26467 D19 -0.00094 -0.00001 -0.00061 -0.00048 -0.00109 -0.00203 D20 1.99961 -0.00002 -0.00066 -0.00048 -0.00115 1.99846 D21 3.12982 0.00001 0.00003 0.00028 0.00031 3.13013 D22 0.00174 0.00000 0.00010 -0.00013 -0.00002 0.00172 D23 -0.00866 0.00000 0.00028 0.00032 0.00060 -0.00806 D24 -3.13674 0.00000 0.00036 -0.00009 0.00027 -3.13647 D25 -0.92867 0.00001 0.00031 0.00005 0.00036 -0.92831 D26 2.23820 0.00001 0.00017 0.00024 0.00041 2.23861 D27 3.09573 0.00000 0.00026 -0.00009 0.00016 3.09589 D28 -0.02058 0.00000 0.00011 0.00009 0.00021 -0.02038 D29 1.10902 0.00001 0.00023 0.00001 0.00024 1.10925 D30 -2.00730 0.00001 0.00008 0.00020 0.00028 -2.00701 D31 0.99969 0.00001 0.00052 -0.00065 -0.00013 0.99956 D32 -1.04200 0.00000 0.00030 -0.00075 -0.00046 -1.04245 D33 3.12292 0.00001 0.00051 -0.00067 -0.00016 3.12277 D34 0.03611 0.00000 -0.00008 0.00024 0.00017 0.03628 D35 -3.11233 0.00000 0.00014 0.00005 0.00019 -3.11214 D36 -3.13280 0.00001 0.00008 0.00004 0.00012 -3.13268 D37 0.00195 0.00000 0.00030 -0.00016 0.00014 0.00209 D38 0.88589 -0.00002 -0.00021 -0.00012 -0.00033 0.88556 D39 3.12331 0.00001 0.00030 0.00002 0.00032 3.12363 D40 -1.05801 0.00000 0.00007 -0.00004 0.00003 -1.05798 D41 -2.24933 -0.00002 -0.00041 0.00006 -0.00035 -2.24968 D42 -0.01191 0.00001 0.00009 0.00020 0.00030 -0.01162 D43 2.08995 0.00000 -0.00013 0.00014 0.00001 2.08996 D44 0.92380 -0.00001 0.00037 -0.00085 -0.00048 0.92332 D45 -1.08026 -0.00002 0.00012 -0.00060 -0.00048 -1.08075 D46 2.94270 0.00000 0.00051 -0.00084 -0.00033 2.94236 D47 0.93864 -0.00001 0.00025 -0.00059 -0.00034 0.93830 D48 -1.19404 -0.00001 0.00029 -0.00082 -0.00053 -1.19457 D49 3.08509 -0.00001 0.00003 -0.00057 -0.00054 3.08455 D50 0.06129 0.00001 -0.00038 0.00091 0.00053 0.06182 D51 -1.88287 0.00001 -0.00033 0.00103 0.00070 -1.88216 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003132 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-1.512499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917504 2.887706 -0.424116 2 6 0 -2.365252 4.243017 -0.016764 3 6 0 -1.281470 5.298662 -0.221401 4 6 0 -0.744055 5.177418 -1.632104 5 6 0 -0.327939 3.948248 -1.976577 6 6 0 -0.500090 2.883345 -0.944548 7 6 0 -2.656039 1.778487 -0.338955 8 6 0 -3.565030 4.547435 0.478864 9 1 0 -1.581298 6.324145 0.073677 10 1 0 -0.702925 6.058519 -2.254358 11 1 0 0.108109 3.681049 -2.931272 12 1 0 -0.163083 1.883410 -1.270872 13 1 0 -2.303399 0.801413 -0.634131 14 1 0 -3.853407 5.546359 0.774951 15 16 0 0.524589 3.463024 0.519956 16 8 0 0.178734 2.609779 1.647806 17 8 0 -0.184516 5.003176 0.669998 18 1 0 -3.664499 1.763210 0.049204 19 1 0 -4.346921 3.816393 0.637079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484346 0.000000 3 C 2.501668 1.526711 0.000000 4 C 2.842358 2.471985 1.514463 0.000000 5 C 2.462032 2.842252 2.411116 1.342636 0.000000 6 C 1.509943 2.487633 2.639555 2.407286 1.492896 7 C 1.335310 2.502454 3.780859 4.108607 3.579067 8 C 2.506874 1.333337 2.503869 3.579241 4.106943 9 H 3.488545 2.225726 1.108415 2.219380 3.379251 10 H 3.857337 3.326591 2.246111 1.079459 2.161254 11 H 3.319387 3.863635 3.448332 2.157113 1.083040 12 H 2.191711 3.462669 3.743811 3.364298 2.188322 13 H 2.132050 3.497085 4.630327 4.751518 3.950592 14 H 3.500560 2.130756 2.769284 3.949444 4.749083 15 S 2.680687 3.040993 2.679743 3.029846 2.682335 16 O 2.960459 3.451105 3.585557 4.266394 3.896713 17 O 2.945428 2.409376 1.444026 2.375524 2.852683 18 H 2.130848 2.800328 4.272174 4.797145 4.473344 19 H 2.809033 2.129914 3.511567 4.470149 4.795915 6 7 8 9 10 6 C 0.000000 7 C 2.497112 0.000000 8 C 3.766850 3.026908 0.000000 9 H 3.747652 4.689173 2.693709 0.000000 10 H 3.440709 5.079577 4.236216 2.502368 0.000000 11 H 2.225603 4.240326 5.086414 4.343935 2.601605 12 H 1.104504 2.663515 4.661743 4.851729 4.323217 13 H 2.771772 1.079888 4.106477 5.614534 5.729207 14 H 4.614440 4.107474 1.081054 2.501843 4.400519 15 S 1.879033 3.700242 4.231149 3.580495 3.992518 16 O 2.693685 3.560085 4.374552 4.401376 5.281857 17 O 2.683287 4.186291 3.416447 2.012848 3.151881 18 H 3.500818 1.080690 2.818938 5.014224 5.703244 19 H 4.262655 2.822195 1.082039 3.775568 5.163938 11 12 13 14 15 11 H 0.000000 12 H 2.462109 0.000000 13 H 4.402787 2.481352 0.000000 14 H 5.736644 5.587583 5.186767 0.000000 15 S 3.483097 2.484982 4.051371 4.855117 0.000000 16 O 4.703250 3.027066 3.826017 5.063945 1.455915 17 O 3.847439 3.674285 4.883157 3.710368 1.702178 18 H 5.176283 3.743923 1.801276 3.856761 4.545265 19 H 5.709531 4.988106 3.857728 1.804258 4.885714 16 17 18 19 16 O 0.000000 17 O 2.610825 0.000000 18 H 4.247663 4.795106 0.000000 19 H 4.791559 4.328413 2.242065 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 -0.852070 0.822230 0.542828 2 6 0 -1.376065 -0.189115 -0.408955 3 6 0 -0.459671 -1.404400 -0.527912 4 6 0 -0.139592 -1.910685 0.863067 5 6 0 0.349396 -0.985708 1.704483 6 6 0 0.458333 0.401658 1.164032 7 6 0 -1.442400 1.985731 0.827135 8 6 0 -2.509529 -0.086833 -1.103639 9 1 0 -0.819964 -2.180856 -1.232107 10 1 0 -0.292928 -2.955179 1.088347 11 1 0 0.657278 -1.171075 2.726159 12 1 0 0.847438 1.137052 1.890477 13 1 0 -1.035575 2.709443 1.517708 14 1 0 -2.855519 -0.840523 -1.797122 15 16 0 1.629909 0.257466 -0.297948 16 8 0 1.560181 1.515759 -1.027007 17 8 0 0.788890 -0.977017 -1.114128 18 1 0 -2.369916 2.308450 0.376071 19 1 0 -3.172344 0.766030 -1.039522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572698 1.1200665 0.9691643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8257994896 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 -0.000115 -0.000441 Ang= -0.06 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) = -0.323588694358E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018433 -0.000014543 0.000008309 2 6 -0.000023801 0.000004366 0.000000710 3 6 -0.000020360 -0.000002347 -0.000009086 4 6 -0.000000405 0.000016069 0.000004240 5 6 0.000003125 -0.000015574 0.000013466 6 6 -0.000032526 -0.000003798 -0.000046839 7 6 -0.000000415 0.000015501 0.000012043 8 6 0.000009630 -0.000002244 -0.000014433 9 1 -0.000001674 -0.000004825 0.000004548 10 1 0.000004028 0.000000420 -0.000002662 11 1 0.000000213 0.000001441 -0.000002243 12 1 0.000004292 0.000000588 0.000006773 13 1 0.000000968 0.000002021 -0.000007133 14 1 0.000003277 -0.000002708 0.000002191 15 16 0.000002496 -0.000004024 0.000034773 16 8 0.000005189 0.000004972 -0.000004063 17 8 0.000019350 0.000002780 -0.000002469 18 1 0.000004185 0.000002250 -0.000001810 19 1 0.000003995 -0.000000345 0.000003687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046839 RMS 0.000012097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026001 RMS 0.000005414 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.89D-07 DEPred=-1.51D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.81D-03 DXMaxT set to 9.51D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00902 0.01155 0.01331 0.01761 Eigenvalues --- 0.01781 0.02042 0.02892 0.02953 0.03027 Eigenvalues --- 0.03268 0.04480 0.05086 0.05426 0.06324 Eigenvalues --- 0.06977 0.08137 0.09972 0.11347 0.11843 Eigenvalues --- 0.14101 0.15991 0.15996 0.15999 0.16003 Eigenvalues --- 0.16016 0.16086 0.17505 0.20063 0.20413 Eigenvalues --- 0.24529 0.25032 0.28103 0.28806 0.30413 Eigenvalues --- 0.31633 0.32017 0.32874 0.33101 0.35551 Eigenvalues --- 0.35736 0.35811 0.35862 0.35931 0.36029 Eigenvalues --- 0.36309 0.37053 0.53015 0.58537 0.63659 Eigenvalues --- 0.85316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.79657569D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09634 -0.05729 -0.08616 0.04581 0.00130 Iteration 1 RMS(Cart)= 0.00011042 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80501 0.00000 0.00000 0.00000 0.00000 2.80501 R2 2.85338 -0.00001 -0.00006 -0.00001 -0.00007 2.85331 R3 2.52337 -0.00002 0.00000 -0.00002 -0.00002 2.52335 R4 2.88507 0.00000 -0.00002 0.00002 -0.00001 2.88506 R5 2.51964 -0.00002 -0.00002 -0.00001 -0.00002 2.51962 R6 2.86192 0.00000 -0.00005 0.00003 -0.00002 2.86190 R7 2.09460 0.00000 0.00002 -0.00001 0.00000 2.09460 R8 2.72881 0.00001 0.00001 0.00004 0.00005 2.72886 R9 2.53722 0.00001 -0.00002 0.00005 0.00003 2.53724 R10 2.03988 0.00000 0.00001 0.00001 0.00002 2.03990 R11 2.82117 -0.00001 -0.00003 -0.00001 -0.00004 2.82113 R12 2.04665 0.00000 -0.00001 0.00001 0.00000 2.04665 R13 2.08721 0.00000 -0.00002 0.00001 -0.00002 2.08719 R14 3.55086 0.00003 0.00012 0.00009 0.00020 3.55106 R15 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04219 R17 2.04290 0.00000 0.00000 0.00000 -0.00001 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75128 -0.00001 -0.00002 -0.00001 -0.00003 2.75125 R20 3.21665 0.00000 0.00007 -0.00003 0.00004 3.21669 A1 1.96101 0.00001 0.00001 0.00002 0.00003 1.96104 A2 2.18234 -0.00001 -0.00004 -0.00003 -0.00007 2.18227 A3 2.13977 0.00001 0.00003 0.00002 0.00005 2.13982 A4 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A5 2.19187 0.00000 0.00002 -0.00001 0.00000 2.19187 A6 2.13026 0.00000 -0.00001 0.00001 -0.00001 2.13025 A7 1.89801 0.00000 0.00002 0.00005 0.00006 1.89807 A8 1.99545 0.00000 0.00001 -0.00003 -0.00002 1.99543 A9 1.89128 0.00000 0.00000 0.00002 0.00002 1.89130 A10 2.00208 0.00000 -0.00004 0.00006 0.00002 2.00210 A11 1.86404 0.00000 0.00000 -0.00007 -0.00007 1.86397 A12 1.80335 0.00000 0.00002 -0.00004 -0.00002 1.80333 A13 2.00673 0.00000 0.00001 -0.00003 -0.00001 2.00672 A14 2.07731 0.00001 -0.00001 0.00004 0.00003 2.07734 A15 2.19883 0.00000 -0.00001 -0.00001 -0.00002 2.19881 A16 2.02632 0.00000 0.00000 0.00002 0.00003 2.02635 A17 2.18561 0.00000 -0.00001 -0.00002 -0.00003 2.18558 A18 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 A19 1.92245 0.00000 0.00009 0.00002 0.00011 1.92257 A20 1.97237 0.00000 0.00006 0.00002 0.00008 1.97245 A21 1.81562 -0.00001 -0.00012 -0.00005 -0.00017 1.81545 A22 1.98926 0.00000 -0.00002 0.00006 0.00004 1.98929 A23 1.82952 0.00000 0.00000 -0.00001 -0.00001 1.82951 A24 1.92109 0.00000 -0.00002 -0.00006 -0.00007 1.92101 A25 2.15742 0.00000 -0.00001 -0.00002 -0.00002 2.15739 A26 2.15408 0.00000 0.00001 0.00000 0.00000 2.15408 A27 1.97155 0.00000 0.00001 0.00002 0.00002 1.97158 A28 2.15653 0.00000 0.00000 0.00000 -0.00001 2.15653 A29 2.15355 0.00000 0.00000 0.00000 -0.00001 2.15355 A30 1.97304 0.00000 0.00001 0.00000 0.00001 1.97305 A31 1.86861 0.00001 0.00000 0.00003 0.00003 1.86864 A32 1.69175 0.00000 -0.00002 0.00001 -0.00001 1.69174 A33 1.94231 0.00000 -0.00001 0.00003 0.00002 1.94233 A34 2.03442 0.00000 -0.00002 0.00000 -0.00002 2.03440 D1 -0.00214 0.00000 -0.00018 0.00003 -0.00014 -0.00229 D2 -3.14062 0.00000 -0.00018 0.00015 -0.00003 -3.14065 D3 3.12807 0.00000 -0.00021 0.00010 -0.00010 3.12797 D4 -0.01041 0.00000 -0.00021 0.00022 0.00001 -0.01039 D5 -0.87305 0.00001 0.00019 0.00001 0.00020 -0.87284 D6 -3.12033 0.00000 0.00010 -0.00011 0.00000 -3.12034 D7 1.07953 0.00000 0.00017 -0.00002 0.00015 1.07968 D8 2.27961 0.00000 0.00022 -0.00006 0.00016 2.27977 D9 0.03232 0.00000 0.00013 -0.00018 -0.00004 0.03228 D10 -2.05100 0.00000 0.00020 -0.00009 0.00011 -2.05089 D11 -3.13154 -0.00001 -0.00004 -0.00015 -0.00018 -3.13172 D12 -0.00906 0.00000 0.00007 -0.00009 -0.00002 -0.00908 D13 -0.00244 0.00000 -0.00007 -0.00007 -0.00014 -0.00258 D14 3.12004 0.00000 0.00004 -0.00001 0.00002 3.12006 D15 0.87991 0.00000 0.00007 -0.00006 0.00001 0.87993 D16 -3.14063 0.00000 0.00003 0.00005 0.00008 -3.14055 D17 -1.14014 0.00000 0.00006 -0.00001 0.00005 -1.14009 D18 -2.26467 0.00000 0.00008 -0.00017 -0.00009 -2.26477 D19 -0.00203 0.00000 0.00004 -0.00007 -0.00003 -0.00206 D20 1.99846 0.00000 0.00007 -0.00012 -0.00006 1.99840 D21 3.13013 0.00000 0.00003 -0.00017 -0.00014 3.12999 D22 0.00172 0.00000 0.00000 0.00009 0.00009 0.00180 D23 -0.00806 0.00000 0.00002 -0.00004 -0.00001 -0.00807 D24 -3.13647 0.00001 -0.00001 0.00022 0.00021 -3.13626 D25 -0.92831 0.00000 0.00003 0.00007 0.00009 -0.92822 D26 2.23861 0.00000 0.00002 0.00012 0.00014 2.23875 D27 3.09589 0.00000 0.00004 0.00001 0.00005 3.09594 D28 -0.02038 0.00000 0.00003 0.00006 0.00010 -0.02028 D29 1.10925 0.00000 0.00004 0.00007 0.00011 1.10937 D30 -2.00701 0.00000 0.00003 0.00013 0.00016 -2.00686 D31 0.99956 0.00000 -0.00003 -0.00012 -0.00014 0.99942 D32 -1.04245 -0.00001 -0.00005 -0.00015 -0.00019 -1.04265 D33 3.12277 -0.00001 -0.00001 -0.00017 -0.00017 3.12259 D34 0.03628 0.00000 0.00001 -0.00002 -0.00002 0.03626 D35 -3.11214 0.00000 0.00001 0.00003 0.00004 -3.11210 D36 -3.13268 0.00000 0.00001 -0.00008 -0.00007 -3.13275 D37 0.00209 0.00000 0.00002 -0.00003 -0.00001 0.00208 D38 0.88556 -0.00001 -0.00010 -0.00002 -0.00012 0.88545 D39 3.12363 0.00000 0.00004 0.00008 0.00011 3.12374 D40 -1.05798 0.00000 0.00000 0.00003 0.00004 -1.05794 D41 -2.24968 0.00000 -0.00010 -0.00007 -0.00017 -2.24984 D42 -0.01162 0.00000 0.00003 0.00003 0.00006 -0.01155 D43 2.08996 0.00000 0.00000 -0.00001 -0.00001 2.08995 D44 0.92332 0.00000 -0.00011 -0.00003 -0.00014 0.92318 D45 -1.08075 0.00000 -0.00009 -0.00008 -0.00017 -1.08091 D46 2.94236 0.00000 -0.00006 -0.00003 -0.00009 2.94227 D47 0.93830 0.00000 -0.00004 -0.00008 -0.00012 0.93818 D48 -1.19457 0.00000 -0.00010 0.00000 -0.00010 -1.19467 D49 3.08455 0.00000 -0.00008 -0.00005 -0.00012 3.08442 D50 0.06182 0.00000 0.00005 0.00014 0.00019 0.06201 D51 -1.88216 0.00000 0.00006 0.00009 0.00015 -1.88201 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.398406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3333 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1084 -DE/DX = 0.0 ! ! R8 R(3,17) 1.444 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,11) 1.083 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,15) 1.879 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0799 -DE/DX = 0.0 ! ! R16 R(7,18) 1.0807 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(8,19) 1.082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4559 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3577 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.039 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.6 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.36 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.5849 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.0548 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7478 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.3311 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.3626 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.7105 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.8017 -DE/DX = 0.0 ! ! A12 A(9,3,17) 103.3246 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.9771 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.0211 -DE/DX = 0.0 ! ! A15 A(5,4,10) 125.9838 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.0995 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.226 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.6734 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1485 -DE/DX = 0.0 ! ! A20 A(1,6,12) 113.0086 -DE/DX = 0.0 ! ! A21 A(1,6,15) 104.0271 -DE/DX = 0.0 ! ! A22 A(5,6,12) 113.976 -DE/DX = 0.0 ! ! A23 A(5,6,15) 104.8239 -DE/DX = 0.0 ! ! A24 A(12,6,15) 110.0702 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.611 -DE/DX = 0.0 ! ! A26 A(1,7,18) 123.4194 -DE/DX = 0.0 ! ! A27 A(13,7,18) 112.9616 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.5602 -DE/DX = 0.0 ! ! A29 A(2,8,19) 123.3895 -DE/DX = 0.0 ! ! A30 A(14,8,19) 113.0466 -DE/DX = 0.0 ! ! A31 A(6,15,16) 107.0634 -DE/DX = 0.0 ! ! A32 A(6,15,17) 96.9302 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.286 -DE/DX = 0.0 ! ! A34 A(3,17,15) 116.5639 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1229 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.225 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5962 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.0218 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -178.782 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 61.8523 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 130.612 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 1.8518 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -117.5139 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) -179.4239 -DE/DX = 0.0 ! ! D12 D(2,1,7,18) -0.519 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -0.1398 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 178.7651 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 50.4154 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9447 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -65.3251 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -129.7562 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -0.1163 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) 114.5034 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) 179.3431 -DE/DX = 0.0 ! ! D22 D(1,2,8,19) 0.0983 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) -0.4618 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -179.7066 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -53.1882 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 128.2628 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 177.3816 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -1.1674 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 63.5556 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) -114.9934 -DE/DX = 0.0 ! ! D31 D(2,3,17,15) 57.2708 -DE/DX = 0.0 ! ! D32 D(4,3,17,15) -59.7282 -DE/DX = 0.0 ! ! D33 D(9,3,17,15) 178.9214 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 2.0786 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -178.3123 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -179.4894 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.1197 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.739 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 178.9705 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -60.6178 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -128.897 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -0.6655 -DE/DX = 0.0 ! ! D43 D(11,5,6,15) 119.7462 -DE/DX = 0.0 ! ! D44 D(1,6,15,16) 52.9024 -DE/DX = 0.0 ! ! D45 D(1,6,15,17) -61.9222 -DE/DX = 0.0 ! ! D46 D(5,6,15,16) 168.585 -DE/DX = 0.0 ! ! D47 D(5,6,15,17) 53.7604 -DE/DX = 0.0 ! ! D48 D(12,6,15,16) -68.4439 -DE/DX = 0.0 ! ! D49 D(12,6,15,17) 176.7315 -DE/DX = 0.0 ! ! D50 D(6,15,17,3) 3.5421 -DE/DX = 0.0 ! ! D51 D(16,15,17,3) -107.8401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917504 2.887706 -0.424116 2 6 0 -2.365252 4.243017 -0.016764 3 6 0 -1.281470 5.298662 -0.221401 4 6 0 -0.744055 5.177418 -1.632104 5 6 0 -0.327939 3.948248 -1.976577 6 6 0 -0.500090 2.883345 -0.944548 7 6 0 -2.656039 1.778487 -0.338955 8 6 0 -3.565030 4.547435 0.478864 9 1 0 -1.581298 6.324145 0.073677 10 1 0 -0.702925 6.058519 -2.254358 11 1 0 0.108109 3.681049 -2.931272 12 1 0 -0.163083 1.883410 -1.270872 13 1 0 -2.303399 0.801413 -0.634131 14 1 0 -3.853407 5.546359 0.774951 15 16 0 0.524589 3.463024 0.519956 16 8 0 0.178734 2.609779 1.647806 17 8 0 -0.184516 5.003176 0.669998 18 1 0 -3.664499 1.763210 0.049204 19 1 0 -4.346921 3.816393 0.637079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484346 0.000000 3 C 2.501668 1.526711 0.000000 4 C 2.842358 2.471985 1.514463 0.000000 5 C 2.462032 2.842252 2.411116 1.342636 0.000000 6 C 1.509943 2.487633 2.639555 2.407286 1.492896 7 C 1.335310 2.502454 3.780859 4.108607 3.579067 8 C 2.506874 1.333337 2.503869 3.579241 4.106943 9 H 3.488545 2.225726 1.108415 2.219380 3.379251 10 H 3.857337 3.326591 2.246111 1.079459 2.161254 11 H 3.319387 3.863635 3.448332 2.157113 1.083040 12 H 2.191711 3.462669 3.743811 3.364298 2.188322 13 H 2.132050 3.497085 4.630327 4.751518 3.950592 14 H 3.500560 2.130756 2.769284 3.949444 4.749083 15 S 2.680687 3.040993 2.679743 3.029846 2.682335 16 O 2.960459 3.451105 3.585557 4.266394 3.896713 17 O 2.945428 2.409376 1.444026 2.375524 2.852683 18 H 2.130848 2.800328 4.272174 4.797145 4.473344 19 H 2.809033 2.129914 3.511567 4.470149 4.795915 6 7 8 9 10 6 C 0.000000 7 C 2.497112 0.000000 8 C 3.766850 3.026908 0.000000 9 H 3.747652 4.689173 2.693709 0.000000 10 H 3.440709 5.079577 4.236216 2.502368 0.000000 11 H 2.225603 4.240326 5.086414 4.343935 2.601605 12 H 1.104504 2.663515 4.661743 4.851729 4.323217 13 H 2.771772 1.079888 4.106477 5.614534 5.729207 14 H 4.614440 4.107474 1.081054 2.501843 4.400519 15 S 1.879033 3.700242 4.231149 3.580495 3.992518 16 O 2.693685 3.560085 4.374552 4.401376 5.281857 17 O 2.683287 4.186291 3.416447 2.012848 3.151881 18 H 3.500818 1.080690 2.818938 5.014224 5.703244 19 H 4.262655 2.822195 1.082039 3.775568 5.163938 11 12 13 14 15 11 H 0.000000 12 H 2.462109 0.000000 13 H 4.402787 2.481352 0.000000 14 H 5.736644 5.587583 5.186767 0.000000 15 S 3.483097 2.484982 4.051371 4.855117 0.000000 16 O 4.703250 3.027066 3.826017 5.063945 1.455915 17 O 3.847439 3.674285 4.883157 3.710368 1.702178 18 H 5.176283 3.743923 1.801276 3.856761 4.545265 19 H 5.709531 4.988106 3.857728 1.804258 4.885714 16 17 18 19 16 O 0.000000 17 O 2.610825 0.000000 18 H 4.247663 4.795106 0.000000 19 H 4.791559 4.328413 2.242065 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 -0.852070 0.822230 0.542828 2 6 0 -1.376065 -0.189115 -0.408955 3 6 0 -0.459671 -1.404400 -0.527912 4 6 0 -0.139592 -1.910685 0.863067 5 6 0 0.349396 -0.985708 1.704483 6 6 0 0.458333 0.401658 1.164032 7 6 0 -1.442400 1.985731 0.827135 8 6 0 -2.509529 -0.086833 -1.103639 9 1 0 -0.819964 -2.180856 -1.232107 10 1 0 -0.292928 -2.955179 1.088347 11 1 0 0.657278 -1.171075 2.726159 12 1 0 0.847438 1.137052 1.890477 13 1 0 -1.035575 2.709443 1.517708 14 1 0 -2.855519 -0.840523 -1.797122 15 16 0 1.629909 0.257466 -0.297948 16 8 0 1.560181 1.515759 -1.027007 17 8 0 0.788890 -0.977017 -1.114128 18 1 0 -2.369916 2.308450 0.376071 19 1 0 -3.172344 0.766030 -1.039522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572698 1.1200665 0.9691643 ********************************************************************** 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 -- -1.17309 -1.11267 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51912 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38789 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23515 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11267 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.20698 -0.17603 -0.39828 -0.10769 0.30630 2 1PX 0.06397 0.00083 0.04193 0.13481 0.01800 3 1PY -0.05384 0.06569 -0.04447 -0.02528 0.15540 4 1PZ -0.01203 0.01199 -0.01099 0.10156 0.08498 5 2 C 1S 0.17637 -0.24556 -0.24596 -0.37359 -0.20962 6 1PX 0.07432 -0.05254 0.06636 0.10895 0.06547 7 1PY -0.00753 0.03896 -0.10346 -0.02042 0.14310 8 1PZ 0.03173 -0.02204 -0.04881 0.09202 0.09309 9 3 C 1S 0.22343 -0.33408 0.13900 -0.14185 -0.26725 10 1PX 0.06397 -0.04647 0.18651 0.03327 0.13118 11 1PY 0.07646 -0.04938 -0.00386 -0.08530 0.04349 12 1PZ 0.03634 -0.04558 -0.08137 0.13517 -0.07862 13 4 C 1S 0.17484 -0.27804 0.00464 0.27676 -0.30046 14 1PX 0.01780 -0.01211 0.01510 0.06695 0.02350 15 1PY 0.08759 -0.09797 -0.02370 0.08490 -0.02181 16 1PZ -0.02626 0.03716 -0.06069 0.12405 0.02409 17 5 C 1S 0.19200 -0.24196 -0.09668 0.42528 -0.11813 18 1PX -0.01441 0.03865 0.01888 -0.01313 0.04370 19 1PY 0.03309 0.01110 -0.05246 -0.00775 0.12821 20 1PZ -0.08725 0.08993 0.00070 -0.06073 0.04411 21 6 C 1S 0.28089 -0.14217 -0.20781 0.26608 0.19894 22 1PX -0.00426 0.07519 0.09087 0.02399 -0.04849 23 1PY -0.04014 0.08369 -0.03688 -0.11085 0.09282 24 1PZ -0.09240 -0.01366 -0.00235 0.05636 -0.02589 25 7 C 1S 0.06488 -0.06304 -0.30862 -0.12968 0.35014 26 1PX 0.02933 -0.01293 -0.04950 0.01610 0.06918 27 1PY -0.04176 0.04181 0.11165 0.04111 -0.07963 28 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00374 29 8 C 1S 0.04774 -0.10517 -0.19745 -0.38444 -0.23521 30 1PX 0.03651 -0.05630 -0.05598 -0.10653 -0.06223 31 1PY -0.00325 0.01251 -0.02149 0.00546 0.05227 32 1PZ 0.01943 -0.03231 -0.05836 -0.06057 -0.01992 33 9 H 1S 0.05776 -0.11221 0.05486 -0.08312 -0.13200 34 10 H 1S 0.04186 -0.08236 0.00575 0.09553 -0.12748 35 11 H 1S 0.04960 -0.06933 -0.03837 0.16653 -0.03878 36 12 H 1S 0.08802 -0.03196 -0.09533 0.10506 0.10479 37 13 H 1S 0.02277 -0.01770 -0.11010 -0.03097 0.14827 38 14 H 1S 0.01492 -0.03800 -0.05852 -0.14598 -0.11136 39 15 S 1S 0.52365 0.27529 0.06826 0.03645 0.07431 40 1PX -0.16421 0.03684 -0.04445 -0.00563 -0.08425 41 1PY 0.11627 0.25317 -0.13539 0.00437 -0.14246 42 1PZ -0.07550 -0.14138 -0.08504 0.10357 0.03364 43 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00349 44 1D+1 -0.00534 0.00454 0.01422 -0.01369 0.00088 45 1D-1 -0.03229 -0.04495 0.01442 -0.00068 0.03590 46 1D+2 -0.03506 -0.04620 -0.00451 0.00586 0.01433 47 1D-2 0.01167 -0.00740 0.01862 -0.00313 0.01021 48 16 O 1S 0.39625 0.50355 -0.06003 -0.05328 -0.24211 49 1PX -0.01758 0.01560 -0.00395 -0.00009 -0.02209 50 1PY -0.20279 -0.19116 -0.00581 0.01457 0.03563 51 1PZ 0.11909 0.11187 -0.02588 0.01016 -0.02477 52 17 O 1S 0.30081 -0.21557 0.60753 -0.25981 0.34528 53 1PX -0.03880 0.12742 -0.06893 0.07621 0.07509 54 1PY 0.09014 0.06126 0.01323 -0.00361 0.07356 55 1PZ 0.11818 -0.08204 0.09938 -0.00177 0.02978 56 18 H 1S 0.01768 -0.02295 -0.11706 -0.07416 0.11963 57 19 H 1S 0.01417 -0.03211 -0.08919 -0.14880 -0.06591 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71129 1 1 C 1S 0.13919 -0.08710 0.10099 -0.23440 0.21438 2 1PX -0.10242 -0.17585 -0.08186 0.05813 0.15819 3 1PY 0.16712 0.16058 -0.08138 0.21385 -0.01246 4 1PZ 0.03946 0.00586 -0.14272 0.11807 0.08645 5 2 C 1S -0.13214 -0.09593 0.13882 -0.23078 -0.18990 6 1PX 0.15599 -0.21681 0.08144 -0.10670 -0.08204 7 1PY -0.04153 0.10678 0.06983 -0.15820 0.15109 8 1PZ 0.09468 -0.06611 0.12676 -0.15696 0.06390 9 3 C 1S 0.29072 -0.27967 -0.07802 0.18775 -0.12150 10 1PX 0.05507 0.08621 -0.09386 -0.02391 0.15169 11 1PY -0.10889 -0.05115 0.04006 -0.19325 -0.17698 12 1PZ 0.03283 0.04360 0.22749 0.01294 0.11050 13 4 C 1S 0.24497 0.25727 0.20445 0.09800 0.25371 14 1PX -0.04531 0.09329 -0.03761 -0.03839 -0.04308 15 1PY -0.05204 -0.00876 -0.04220 -0.10099 -0.18151 16 1PZ -0.10931 0.22487 -0.01649 -0.16443 -0.06084 17 5 C 1S -0.12154 0.29841 -0.19106 -0.15811 -0.23641 18 1PX -0.06776 -0.02326 -0.07390 0.05042 -0.09734 19 1PY -0.14746 -0.21898 -0.18206 0.02658 -0.05524 20 1PZ -0.03702 0.03173 -0.12965 -0.05556 -0.15012 21 6 C 1S -0.25427 -0.25345 -0.25982 0.11400 0.14317 22 1PX -0.09733 0.02549 -0.00982 0.20744 -0.15376 23 1PY 0.07351 -0.09294 -0.00735 0.09502 0.20625 24 1PZ -0.00909 0.07610 -0.23583 -0.02914 -0.08231 25 7 C 1S 0.35752 0.25573 -0.04402 0.23133 -0.22785 26 1PX 0.01892 -0.05853 -0.02289 -0.01659 0.15207 27 1PY -0.02913 0.02647 -0.05056 0.15035 -0.18565 28 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01137 29 8 C 1S -0.34282 0.26854 -0.15557 0.18065 0.19699 30 1PX -0.02575 -0.05545 0.06127 -0.11015 -0.19201 31 1PY 0.00344 0.04798 0.02967 -0.05132 0.06718 32 1PZ -0.01155 -0.00380 0.06919 -0.10093 -0.07657 33 9 H 1S 0.14410 -0.12938 -0.11485 0.16651 -0.05005 34 10 H 1S 0.13055 0.14163 0.11746 0.08661 0.22415 35 11 H 1S -0.06996 0.17004 -0.15524 -0.09671 -0.21096 36 12 H 1S -0.10483 -0.11197 -0.21338 0.12157 0.08075 37 13 H 1S 0.15742 0.11015 -0.06684 0.18573 -0.15582 38 14 H 1S -0.14971 0.11612 -0.12183 0.16331 0.13556 39 15 S 1S -0.21767 -0.00714 0.33605 0.32346 -0.13908 40 1PX 0.08115 0.04394 -0.06030 -0.02781 -0.02143 41 1PY 0.12330 -0.07303 -0.15269 -0.02173 0.03153 42 1PZ -0.08713 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1.13004 25 7 C 1S 1.12039 26 1PX 1.10702 27 1PY 1.04192 28 1PZ 1.09081 29 8 C 1S 1.12114 30 1PX 1.03336 31 1PY 1.12304 32 1PZ 1.03422 33 9 H 1S 0.85107 34 10 H 1S 0.83580 35 11 H 1S 0.85033 36 12 H 1S 0.82107 37 13 H 1S 0.83918 38 14 H 1S 0.84308 39 15 S 1S 1.85369 40 1PX 1.03370 41 1PY 0.76814 42 1PZ 0.80300 43 1D 0 0.06488 44 1D+1 0.05178 45 1D-1 0.06992 46 1D+2 0.08304 47 1D-2 0.09436 48 16 O 1S 1.88302 49 1PX 1.73936 50 1PY 1.41167 51 1PZ 1.61870 52 17 O 1S 1.88038 53 1PX 1.42527 54 1PY 1.61759 55 1PZ 1.64915 56 18 H 1S 0.83723 57 19 H 1S 0.83930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912256 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250193 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095670 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414690 7 C 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822518 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652748 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837230 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839299 Mulliken charges: 1 1 C 0.087744 2 C -0.047134 3 C 0.156567 4 C -0.250193 5 C -0.095670 6 C -0.414690 7 C -0.360132 8 C -0.311768 9 H 0.148925 10 H 0.164197 11 H 0.149674 12 H 0.178934 13 H 0.160817 14 H 0.156917 15 S 1.177482 16 O -0.652748 17 O -0.572392 18 H 0.162770 19 H 0.160701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087744 2 C -0.047134 3 C 0.305492 4 C -0.085997 5 C 0.054004 6 C -0.235756 7 C -0.036544 8 C 0.005849 15 S 1.177482 16 O -0.652748 17 O -0.572392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7569 Y= -1.5138 Z= 3.5035 Tot= 3.8909 N-N= 3.528257994896D+02 E-N=-6.337235997765D+02 KE=-3.453664048901D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.998838 2 O -1.112665 -0.981472 3 O -1.038919 -0.956309 4 O -1.012034 -1.001005 5 O -0.983476 -0.946050 6 O -0.903100 -0.878571 7 O -0.865721 -0.847357 8 O -0.798885 -0.728236 9 O -0.781793 -0.749540 10 O -0.711291 -0.715786 11 O -0.645868 -0.621749 12 O -0.637446 -0.550988 13 O -0.613030 -0.595403 14 O -0.597689 -0.544833 15 O -0.556915 -0.514858 16 O -0.547790 -0.455867 17 O -0.527852 -0.491463 18 O -0.519115 -0.510235 19 O -0.504803 -0.471583 20 O -0.494268 -0.421063 21 O -0.472666 -0.400661 22 O -0.467095 -0.398259 23 O -0.452904 -0.421656 24 O -0.433330 -0.421716 25 O -0.409212 -0.345610 26 O -0.397231 -0.289685 27 O -0.387888 -0.366436 28 O -0.360096 -0.364156 29 O -0.321861 -0.278935 30 V -0.008852 -0.212865 31 V -0.001717 -0.250419 32 V 0.017882 -0.189983 33 V 0.034463 -0.194817 34 V 0.041622 -0.142624 35 V 0.063330 -0.236814 36 V 0.113741 -0.216533 37 V 0.116546 -0.147295 38 V 0.126968 -0.230023 39 V 0.135458 -0.201807 40 V 0.136038 -0.215729 41 V 0.148331 -0.241118 42 V 0.183325 -0.237995 43 V 0.188807 -0.256906 44 V 0.201555 -0.213113 45 V 0.202658 -0.185799 46 V 0.203838 -0.172973 47 V 0.204271 -0.195002 48 V 0.206948 -0.169148 49 V 0.209799 -0.164276 50 V 0.211836 -0.215025 51 V 0.213483 -0.223923 52 V 0.221161 -0.246238 53 V 0.223842 -0.241947 54 V 0.228171 -0.129181 55 V 0.232251 -0.122763 56 V 0.235155 -0.246404 57 V 0.267653 -0.036077 Total kinetic energy from orbitals=-3.453664048901D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C8H8O2S1|EM2815|13-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-1.9175037268,2.8877057186,-0.42 41157742|C,-2.3652517361,4.2430169915,-0.0167642373|C,-1.2814695659,5. 2986615325,-0.2214011054|C,-0.7440546672,5.177418104,-1.6321039561|C,- 0.3279391845,3.9482482303,-1.9765772138|C,-0.5000904186,2.8833447974,- 0.9445478652|C,-2.6560392743,1.7784866865,-0.3389549648|C,-3.565030200 1,4.547435257,0.4788643838|H,-1.5812982183,6.3241450128,0.0736771122|H ,-0.702924543,6.0585188033,-2.2543584275|H,0.1081086465,3.6810494488,- 2.9312718247|H,-0.1630827885,1.8834104107,-1.2708717176|H,-2.303398588 5,0.8014128857,-0.6341305201|H,-3.8534073751,5.5463589075,0.7749513713 |S,0.5245894279,3.4630237452,0.5199555407|O,0.1787339756,2.6097789568, 1.6478059339|O,-0.1845159635,5.0031756057,0.669997605|H,-3.6644986975, 1.7632104671,0.0492042726|H,-4.3469213023,3.8163926084,0.6370793471||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=7.372e-009|RMSF=1 .210e-005|Dipole=-0.0559556,0.0327689,-1.5294395|PG=C01 [X(C8H8O2S1)]| |@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:28:47 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9175037268,2.8877057186,-0.4241157742 C,0,-2.3652517361,4.2430169915,-0.0167642373 C,0,-1.2814695659,5.2986615325,-0.2214011054 C,0,-0.7440546672,5.177418104,-1.6321039561 C,0,-0.3279391845,3.9482482303,-1.9765772138 C,0,-0.5000904186,2.8833447974,-0.9445478652 C,0,-2.6560392743,1.7784866865,-0.3389549648 C,0,-3.5650302001,4.547435257,0.4788643838 H,0,-1.5812982183,6.3241450128,0.0736771122 H,0,-0.702924543,6.0585188033,-2.2543584275 H,0,0.1081086465,3.6810494488,-2.9312718247 H,0,-0.1630827885,1.8834104107,-1.2708717176 H,0,-2.3033985885,0.8014128857,-0.6341305201 H,0,-3.8534073751,5.5463589075,0.7749513713 S,0,0.5245894279,3.4630237452,0.5199555407 O,0,0.1787339756,2.6097789568,1.6478059339 O,0,-0.1845159635,5.0031756057,0.669997605 H,0,-3.6644986975,1.7632104671,0.0492042726 H,0,-4.3469213023,3.8163926084,0.6370793471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5099 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3333 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1084 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.444 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0795 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.083 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.879 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.082 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3577 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.039 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.6 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.36 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.5849 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.0548 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.7478 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 114.3311 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.3626 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.7105 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 106.8017 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 103.3246 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.9771 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.0211 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 125.9838 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.0995 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 125.226 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 118.6734 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 110.1485 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 113.0086 calculate D2E/DX2 analytically ! ! A21 A(1,6,15) 104.0271 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 113.976 calculate D2E/DX2 analytically ! ! A23 A(5,6,15) 104.8239 calculate D2E/DX2 analytically ! ! A24 A(12,6,15) 110.0702 calculate D2E/DX2 analytically ! ! A25 A(1,7,13) 123.611 calculate D2E/DX2 analytically ! ! A26 A(1,7,18) 123.4194 calculate D2E/DX2 analytically ! ! A27 A(13,7,18) 112.9616 calculate D2E/DX2 analytically ! ! A28 A(2,8,14) 123.5602 calculate D2E/DX2 analytically ! ! A29 A(2,8,19) 123.3895 calculate D2E/DX2 analytically ! ! A30 A(14,8,19) 113.0466 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 107.0634 calculate D2E/DX2 analytically ! ! A32 A(6,15,17) 96.9302 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.286 calculate D2E/DX2 analytically ! ! A34 A(3,17,15) 116.5639 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1229 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9441 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.225 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5962 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -50.0218 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -178.782 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 61.8523 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 130.612 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 1.8518 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) -117.5139 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) -179.4239 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,18) -0.519 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) -0.1398 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 178.7651 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 50.4154 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9447 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) -65.3251 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -129.7562 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -0.1163 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,17) 114.5034 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,14) 179.3431 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,19) 0.0983 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,14) -0.4618 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -179.7066 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -53.1882 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 128.2628 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 177.3816 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -1.1674 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) 63.5556 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,10) -114.9934 calculate D2E/DX2 analytically ! ! D31 D(2,3,17,15) 57.2708 calculate D2E/DX2 analytically ! ! D32 D(4,3,17,15) -59.7282 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,15) 178.9214 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 2.0786 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -178.3123 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -179.4894 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 0.1197 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.739 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 178.9705 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,15) -60.6178 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -128.897 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -0.6655 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,15) 119.7462 calculate D2E/DX2 analytically ! ! D44 D(1,6,15,16) 52.9024 calculate D2E/DX2 analytically ! ! D45 D(1,6,15,17) -61.9222 calculate D2E/DX2 analytically ! ! D46 D(5,6,15,16) 168.585 calculate D2E/DX2 analytically ! ! D47 D(5,6,15,17) 53.7604 calculate D2E/DX2 analytically ! ! D48 D(12,6,15,16) -68.4439 calculate D2E/DX2 analytically ! ! D49 D(12,6,15,17) 176.7315 calculate D2E/DX2 analytically ! ! D50 D(6,15,17,3) 3.5421 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,3) -107.8401 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917504 2.887706 -0.424116 2 6 0 -2.365252 4.243017 -0.016764 3 6 0 -1.281470 5.298662 -0.221401 4 6 0 -0.744055 5.177418 -1.632104 5 6 0 -0.327939 3.948248 -1.976577 6 6 0 -0.500090 2.883345 -0.944548 7 6 0 -2.656039 1.778487 -0.338955 8 6 0 -3.565030 4.547435 0.478864 9 1 0 -1.581298 6.324145 0.073677 10 1 0 -0.702925 6.058519 -2.254358 11 1 0 0.108109 3.681049 -2.931272 12 1 0 -0.163083 1.883410 -1.270872 13 1 0 -2.303399 0.801413 -0.634131 14 1 0 -3.853407 5.546359 0.774951 15 16 0 0.524589 3.463024 0.519956 16 8 0 0.178734 2.609779 1.647806 17 8 0 -0.184516 5.003176 0.669998 18 1 0 -3.664499 1.763210 0.049204 19 1 0 -4.346921 3.816393 0.637079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484346 0.000000 3 C 2.501668 1.526711 0.000000 4 C 2.842358 2.471985 1.514463 0.000000 5 C 2.462032 2.842252 2.411116 1.342636 0.000000 6 C 1.509943 2.487633 2.639555 2.407286 1.492896 7 C 1.335310 2.502454 3.780859 4.108607 3.579067 8 C 2.506874 1.333337 2.503869 3.579241 4.106943 9 H 3.488545 2.225726 1.108415 2.219380 3.379251 10 H 3.857337 3.326591 2.246111 1.079459 2.161254 11 H 3.319387 3.863635 3.448332 2.157113 1.083040 12 H 2.191711 3.462669 3.743811 3.364298 2.188322 13 H 2.132050 3.497085 4.630327 4.751518 3.950592 14 H 3.500560 2.130756 2.769284 3.949444 4.749083 15 S 2.680687 3.040993 2.679743 3.029846 2.682335 16 O 2.960459 3.451105 3.585557 4.266394 3.896713 17 O 2.945428 2.409376 1.444026 2.375524 2.852683 18 H 2.130848 2.800328 4.272174 4.797145 4.473344 19 H 2.809033 2.129914 3.511567 4.470149 4.795915 6 7 8 9 10 6 C 0.000000 7 C 2.497112 0.000000 8 C 3.766850 3.026908 0.000000 9 H 3.747652 4.689173 2.693709 0.000000 10 H 3.440709 5.079577 4.236216 2.502368 0.000000 11 H 2.225603 4.240326 5.086414 4.343935 2.601605 12 H 1.104504 2.663515 4.661743 4.851729 4.323217 13 H 2.771772 1.079888 4.106477 5.614534 5.729207 14 H 4.614440 4.107474 1.081054 2.501843 4.400519 15 S 1.879033 3.700242 4.231149 3.580495 3.992518 16 O 2.693685 3.560085 4.374552 4.401376 5.281857 17 O 2.683287 4.186291 3.416447 2.012848 3.151881 18 H 3.500818 1.080690 2.818938 5.014224 5.703244 19 H 4.262655 2.822195 1.082039 3.775568 5.163938 11 12 13 14 15 11 H 0.000000 12 H 2.462109 0.000000 13 H 4.402787 2.481352 0.000000 14 H 5.736644 5.587583 5.186767 0.000000 15 S 3.483097 2.484982 4.051371 4.855117 0.000000 16 O 4.703250 3.027066 3.826017 5.063945 1.455915 17 O 3.847439 3.674285 4.883157 3.710368 1.702178 18 H 5.176283 3.743923 1.801276 3.856761 4.545265 19 H 5.709531 4.988106 3.857728 1.804258 4.885714 16 17 18 19 16 O 0.000000 17 O 2.610825 0.000000 18 H 4.247663 4.795106 0.000000 19 H 4.791559 4.328413 2.242065 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 -0.852070 0.822230 0.542828 2 6 0 -1.376065 -0.189115 -0.408955 3 6 0 -0.459671 -1.404400 -0.527912 4 6 0 -0.139592 -1.910685 0.863067 5 6 0 0.349396 -0.985708 1.704483 6 6 0 0.458333 0.401658 1.164032 7 6 0 -1.442400 1.985731 0.827135 8 6 0 -2.509529 -0.086833 -1.103639 9 1 0 -0.819964 -2.180856 -1.232107 10 1 0 -0.292928 -2.955179 1.088347 11 1 0 0.657278 -1.171075 2.726159 12 1 0 0.847438 1.137052 1.890477 13 1 0 -1.035575 2.709443 1.517708 14 1 0 -2.855519 -0.840523 -1.797122 15 16 0 1.629909 0.257466 -0.297948 16 8 0 1.560181 1.515759 -1.027007 17 8 0 0.788890 -0.977017 -1.114128 18 1 0 -2.369916 2.308450 0.376071 19 1 0 -3.172344 0.766030 -1.039522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572698 1.1200665 0.9691643 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.610178316936 1.553789335641 1.025796631270 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 -2.600386643862 -0.357376233865 -0.772813185591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.868651946735 -2.653930568268 -0.997609440720 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 -0.263790360376 -3.610671319342 1.630959413858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.660263020072 -1.862718790557 3.221005864872 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.866123244432 0.759023762828 2.199701578083 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 C7 Shell 7 SP 6 bf 25 - 28 -2.725740759193 3.752487024545 1.563058499113 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 C8 Shell 8 SP 6 bf 29 - 32 -4.742322217210 -0.164089727102 -2.085574961987 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 H9 Shell 9 S 6 bf 33 - 33 -1.549506944791 -4.121219901925 -2.328343931733 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 H10 Shell 10 S 6 bf 34 - 34 -0.553554398835 -5.584478650445 2.056677661958 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 H11 Shell 11 S 6 bf 35 - 35 1.242076329219 -2.213011579445 5.151694074930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.601426519235 2.148717709866 3.572483283503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.956953501388 5.120105705320 2.868052198509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.396147984715 -1.588358551960 -3.396068314059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.080081687571 0.486540262418 -0.563039383817 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.948314282216 2.864368505729 -1.940761310803 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 O17 Shell 17 SP 6 bf 52 - 55 1.490786917186 -1.846293972791 -2.105397499746 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.478491314644 4.362337460311 0.710671412089 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.994861421590 1.447586442811 -1.964412153112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8257994896 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum 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) = -0.323588694373E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11267 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51912 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38789 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23515 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11267 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.20698 -0.17603 -0.39828 -0.10769 0.30630 2 1PX 0.06397 0.00083 0.04193 0.13481 0.01800 3 1PY -0.05384 0.06569 -0.04447 -0.02528 0.15540 4 1PZ -0.01203 0.01199 -0.01099 0.10156 0.08498 5 2 C 1S 0.17637 -0.24556 -0.24596 -0.37359 -0.20962 6 1PX 0.07432 -0.05254 0.06636 0.10895 0.06547 7 1PY -0.00753 0.03896 -0.10346 -0.02042 0.14310 8 1PZ 0.03173 -0.02204 -0.04881 0.09202 0.09309 9 3 C 1S 0.22343 -0.33408 0.13900 -0.14185 -0.26725 10 1PX 0.06397 -0.04647 0.18651 0.03327 0.13118 11 1PY 0.07646 -0.04938 -0.00386 -0.08530 0.04349 12 1PZ 0.03634 -0.04558 -0.08137 0.13517 -0.07862 13 4 C 1S 0.17484 -0.27804 0.00464 0.27676 -0.30046 14 1PX 0.01780 -0.01211 0.01510 0.06695 0.02350 15 1PY 0.08759 -0.09797 -0.02370 0.08490 -0.02181 16 1PZ -0.02626 0.03716 -0.06069 0.12405 0.02409 17 5 C 1S 0.19200 -0.24196 -0.09668 0.42528 -0.11813 18 1PX -0.01441 0.03865 0.01888 -0.01313 0.04370 19 1PY 0.03309 0.01110 -0.05246 -0.00775 0.12821 20 1PZ -0.08725 0.08993 0.00070 -0.06073 0.04411 21 6 C 1S 0.28089 -0.14217 -0.20781 0.26608 0.19894 22 1PX -0.00426 0.07519 0.09087 0.02399 -0.04849 23 1PY -0.04014 0.08369 -0.03688 -0.11085 0.09282 24 1PZ -0.09240 -0.01366 -0.00235 0.05636 -0.02589 25 7 C 1S 0.06488 -0.06304 -0.30862 -0.12968 0.35014 26 1PX 0.02933 -0.01293 -0.04950 0.01610 0.06918 27 1PY -0.04176 0.04181 0.11165 0.04111 -0.07963 28 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00374 29 8 C 1S 0.04774 -0.10517 -0.19745 -0.38444 -0.23521 30 1PX 0.03651 -0.05630 -0.05598 -0.10653 -0.06223 31 1PY -0.00325 0.01251 -0.02149 0.00546 0.05227 32 1PZ 0.01943 -0.03231 -0.05836 -0.06057 -0.01992 33 9 H 1S 0.05776 -0.11221 0.05486 -0.08312 -0.13200 34 10 H 1S 0.04186 -0.08236 0.00575 0.09553 -0.12748 35 11 H 1S 0.04960 -0.06933 -0.03837 0.16653 -0.03878 36 12 H 1S 0.08802 -0.03196 -0.09533 0.10506 0.10479 37 13 H 1S 0.02277 -0.01770 -0.11010 -0.03097 0.14827 38 14 H 1S 0.01492 -0.03800 -0.05852 -0.14598 -0.11136 39 15 S 1S 0.52365 0.27529 0.06826 0.03645 0.07431 40 1PX -0.16421 0.03684 -0.04445 -0.00563 -0.08425 41 1PY 0.11627 0.25317 -0.13539 0.00437 -0.14246 42 1PZ -0.07550 -0.14138 -0.08504 0.10357 0.03364 43 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00349 44 1D+1 -0.00534 0.00454 0.01422 -0.01369 0.00088 45 1D-1 -0.03229 -0.04495 0.01442 -0.00068 0.03590 46 1D+2 -0.03506 -0.04620 -0.00451 0.00586 0.01433 47 1D-2 0.01167 -0.00740 0.01862 -0.00313 0.01021 48 16 O 1S 0.39625 0.50355 -0.06003 -0.05328 -0.24211 49 1PX -0.01758 0.01560 -0.00395 -0.00009 -0.02209 50 1PY -0.20279 -0.19116 -0.00581 0.01457 0.03563 51 1PZ 0.11909 0.11187 -0.02588 0.01016 -0.02477 52 17 O 1S 0.30081 -0.21557 0.60753 -0.25981 0.34528 53 1PX -0.03880 0.12742 -0.06893 0.07621 0.07509 54 1PY 0.09014 0.06126 0.01323 -0.00361 0.07356 55 1PZ 0.11818 -0.08204 0.09938 -0.00177 0.02978 56 18 H 1S 0.01768 -0.02295 -0.11706 -0.07416 0.11963 57 19 H 1S 0.01417 -0.03211 -0.08919 -0.14880 -0.06591 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71129 1 1 C 1S 0.13919 -0.08710 0.10099 -0.23440 0.21438 2 1PX -0.10242 -0.17585 -0.08186 0.05813 0.15819 3 1PY 0.16712 0.16058 -0.08138 0.21385 -0.01246 4 1PZ 0.03946 0.00586 -0.14272 0.11807 0.08645 5 2 C 1S -0.13214 -0.09593 0.13882 -0.23078 -0.18990 6 1PX 0.15599 -0.21681 0.08144 -0.10670 -0.08204 7 1PY -0.04153 0.10678 0.06983 -0.15820 0.15109 8 1PZ 0.09468 -0.06611 0.12676 -0.15696 0.06390 9 3 C 1S 0.29072 -0.27967 -0.07802 0.18775 -0.12150 10 1PX 0.05507 0.08621 -0.09386 -0.02391 0.15169 11 1PY -0.10889 -0.05115 0.04006 -0.19325 -0.17698 12 1PZ 0.03283 0.04360 0.22749 0.01294 0.11050 13 4 C 1S 0.24497 0.25727 0.20445 0.09800 0.25371 14 1PX -0.04531 0.09329 -0.03761 -0.03839 -0.04308 15 1PY -0.05204 -0.00876 -0.04220 -0.10099 -0.18151 16 1PZ -0.10931 0.22487 -0.01649 -0.16443 -0.06084 17 5 C 1S -0.12154 0.29841 -0.19106 -0.15811 -0.23641 18 1PX -0.06776 -0.02326 -0.07390 0.05042 -0.09734 19 1PY -0.14746 -0.21898 -0.18206 0.02658 -0.05524 20 1PZ -0.03702 0.03173 -0.12965 -0.05556 -0.15012 21 6 C 1S -0.25427 -0.25345 -0.25982 0.11400 0.14317 22 1PX -0.09733 0.02549 -0.00982 0.20744 -0.15376 23 1PY 0.07351 -0.09294 -0.00735 0.09502 0.20625 24 1PZ -0.00909 0.07610 -0.23583 -0.02914 -0.08231 25 7 C 1S 0.35752 0.25573 -0.04402 0.23133 -0.22785 26 1PX 0.01892 -0.05853 -0.02289 -0.01659 0.15207 27 1PY -0.02913 0.02647 -0.05056 0.15035 -0.18565 28 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01137 29 8 C 1S -0.34282 0.26854 -0.15557 0.18065 0.19699 30 1PX -0.02575 -0.05545 0.06127 -0.11015 -0.19201 31 1PY 0.00344 0.04798 0.02967 -0.05132 0.06718 32 1PZ -0.01155 -0.00380 0.06919 -0.10093 -0.07657 33 9 H 1S 0.14410 -0.12938 -0.11485 0.16651 -0.05005 34 10 H 1S 0.13055 0.14163 0.11746 0.08661 0.22415 35 11 H 1S -0.06996 0.17004 -0.15524 -0.09671 -0.21096 36 12 H 1S -0.10483 -0.11197 -0.21338 0.12157 0.08075 37 13 H 1S 0.15742 0.11015 -0.06684 0.18573 -0.15582 38 14 H 1S -0.14971 0.11612 -0.12183 0.16331 0.13556 39 15 S 1S -0.21767 -0.00714 0.33605 0.32346 -0.13908 40 1PX 0.08115 0.04394 -0.06030 -0.02781 -0.02143 41 1PY 0.12330 -0.07303 -0.15269 -0.02173 0.03153 42 1PZ -0.08713 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1.13004 25 7 C 1S 1.12039 26 1PX 1.10702 27 1PY 1.04192 28 1PZ 1.09081 29 8 C 1S 1.12114 30 1PX 1.03336 31 1PY 1.12304 32 1PZ 1.03422 33 9 H 1S 0.85107 34 10 H 1S 0.83580 35 11 H 1S 0.85033 36 12 H 1S 0.82107 37 13 H 1S 0.83918 38 14 H 1S 0.84308 39 15 S 1S 1.85369 40 1PX 1.03370 41 1PY 0.76814 42 1PZ 0.80300 43 1D 0 0.06488 44 1D+1 0.05178 45 1D-1 0.06992 46 1D+2 0.08304 47 1D-2 0.09436 48 16 O 1S 1.88302 49 1PX 1.73936 50 1PY 1.41167 51 1PZ 1.61870 52 17 O 1S 1.88038 53 1PX 1.42527 54 1PY 1.61759 55 1PZ 1.64915 56 18 H 1S 0.83723 57 19 H 1S 0.83930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912257 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250193 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095670 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414690 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.360132 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.311768 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851075 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835803 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850326 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821066 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822518 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652748 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837230 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839299 Mulliken charges: 1 1 C 0.087743 2 C -0.047134 3 C 0.156567 4 C -0.250193 5 C -0.095670 6 C -0.414690 7 C -0.360132 8 C -0.311768 9 H 0.148925 10 H 0.164197 11 H 0.149674 12 H 0.178934 13 H 0.160817 14 H 0.156917 15 S 1.177482 16 O -0.652748 17 O -0.572392 18 H 0.162770 19 H 0.160701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087743 2 C -0.047134 3 C 0.305492 4 C -0.085997 5 C 0.054004 6 C -0.235756 7 C -0.036544 8 C 0.005849 15 S 1.177482 16 O -0.652748 17 O -0.572392 APT charges: 1 1 C 0.177830 2 C -0.046855 3 C 0.368621 4 C -0.365485 5 C -0.051655 6 C -0.547244 7 C -0.468830 8 C -0.393342 9 H 0.104678 10 H 0.202667 11 H 0.173210 12 H 0.170828 13 H 0.205952 14 H 0.202105 15 S 1.409683 16 O -0.714718 17 O -0.773017 18 H 0.175471 19 H 0.170106 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177830 2 C -0.046855 3 C 0.473300 4 C -0.162817 5 C 0.121555 6 C -0.376416 7 C -0.087407 8 C -0.021131 15 S 1.409683 16 O -0.714718 17 O -0.773017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7569 Y= -1.5138 Z= 3.5035 Tot= 3.8909 N-N= 3.528257994896D+02 E-N=-6.337235997989D+02 KE=-3.453664049116D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.998838 2 O -1.112665 -0.981472 3 O -1.038919 -0.956309 4 O -1.012034 -1.001005 5 O -0.983476 -0.946050 6 O -0.903100 -0.878571 7 O -0.865721 -0.847357 8 O -0.798885 -0.728236 9 O -0.781793 -0.749540 10 O -0.711291 -0.715786 11 O -0.645868 -0.621749 12 O -0.637446 -0.550988 13 O -0.613030 -0.595403 14 O -0.597689 -0.544833 15 O -0.556915 -0.514858 16 O -0.547790 -0.455867 17 O -0.527852 -0.491463 18 O -0.519115 -0.510235 19 O -0.504803 -0.471583 20 O -0.494268 -0.421063 21 O -0.472666 -0.400661 22 O -0.467095 -0.398259 23 O -0.452904 -0.421656 24 O -0.433330 -0.421716 25 O -0.409212 -0.345610 26 O -0.397231 -0.289685 27 O -0.387888 -0.366436 28 O -0.360096 -0.364156 29 O -0.321861 -0.278935 30 V -0.008852 -0.212865 31 V -0.001717 -0.250419 32 V 0.017882 -0.189983 33 V 0.034463 -0.194817 34 V 0.041622 -0.142624 35 V 0.063330 -0.236814 36 V 0.113741 -0.216533 37 V 0.116546 -0.147295 38 V 0.126968 -0.230023 39 V 0.135458 -0.201807 40 V 0.136038 -0.215730 41 V 0.148331 -0.241118 42 V 0.183325 -0.237995 43 V 0.188807 -0.256906 44 V 0.201555 -0.213113 45 V 0.202658 -0.185799 46 V 0.203838 -0.172973 47 V 0.204271 -0.195002 48 V 0.206948 -0.169148 49 V 0.209799 -0.164276 50 V 0.211836 -0.215025 51 V 0.213483 -0.223924 52 V 0.221161 -0.246238 53 V 0.223842 -0.241947 54 V 0.228171 -0.129181 55 V 0.232251 -0.122763 56 V 0.235155 -0.246404 57 V 0.267653 -0.036077 Total kinetic energy from orbitals=-3.453664049116D+01 Exact polarizability: 89.169 7.483 110.075 9.827 12.794 79.808 Approx polarizability: 63.260 7.822 92.942 9.998 9.844 63.869 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5984 -0.4332 -0.0394 0.2599 0.6625 1.7281 Low frequencies --- 55.7339 111.1211 177.5705 Diagonal vibrational polarizability: 31.2395260 11.5897493 24.3973832 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.7339 111.1211 177.5705 Red. masses -- 4.0863 6.3256 5.3440 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3189 4.3190 4.9736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 -0.10 0.01 0.00 -0.03 -0.05 0.03 2 6 0.06 0.04 -0.03 -0.07 0.00 0.00 -0.06 -0.07 0.08 3 6 -0.01 -0.02 0.06 -0.02 0.03 0.00 -0.08 -0.08 0.13 4 6 -0.02 0.03 0.08 0.04 0.09 0.01 0.16 -0.04 0.08 5 6 0.03 0.04 0.04 0.02 0.13 -0.02 0.16 0.00 0.04 6 6 0.04 0.02 0.00 -0.02 0.11 -0.09 -0.01 -0.01 0.02 7 6 -0.11 -0.10 0.23 -0.27 -0.12 0.18 0.05 0.03 -0.13 8 6 0.19 0.16 -0.23 -0.09 -0.06 0.02 0.11 0.06 -0.18 9 1 -0.04 -0.03 0.10 -0.03 -0.01 0.04 -0.11 -0.14 0.21 10 1 -0.04 0.04 0.11 0.07 0.09 0.04 0.31 -0.06 0.10 11 1 0.06 0.06 0.03 0.04 0.17 -0.02 0.30 0.02 0.00 12 1 0.07 0.04 -0.04 -0.03 0.16 -0.14 0.00 0.04 -0.04 13 1 -0.16 -0.15 0.30 -0.33 -0.13 0.22 0.11 0.10 -0.24 14 1 0.24 0.21 -0.30 -0.07 -0.08 0.04 0.16 0.08 -0.23 15 16 -0.02 0.00 -0.05 0.05 -0.07 0.00 -0.09 -0.04 -0.06 16 8 -0.12 -0.05 -0.12 0.41 -0.07 -0.02 0.09 0.12 0.21 17 8 0.02 -0.09 0.05 -0.08 0.07 -0.09 -0.22 0.07 -0.09 18 1 -0.16 -0.14 0.30 -0.37 -0.24 0.31 0.07 0.03 -0.17 19 1 0.26 0.23 -0.33 -0.12 -0.09 0.02 0.21 0.15 -0.36 4 5 6 A A A Frequencies -- 226.4257 293.3333 302.7498 Red. masses -- 7.0811 6.4189 3.2788 Frc consts -- 0.2139 0.3254 0.1771 IR Inten -- 14.5830 5.2983 5.5000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 0.05 0.00 2 6 -0.04 0.00 0.08 0.10 0.08 -0.04 0.03 0.03 0.01 3 6 0.02 0.04 -0.02 0.06 0.05 -0.07 0.05 0.03 -0.01 4 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 0.02 0.05 0.00 5 6 0.10 -0.08 -0.02 0.02 0.12 0.01 -0.13 0.06 0.07 6 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 0.01 0.01 7 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 0.13 0.08 0.15 8 6 0.04 0.09 -0.04 0.00 0.12 0.12 0.06 -0.22 -0.09 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 0.01 0.01 0.03 10 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 0.01 0.05 -0.01 11 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 -0.32 0.10 0.14 12 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 0.05 0.02 -0.03 13 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 0.28 -0.04 0.20 14 1 0.10 0.15 -0.14 -0.14 0.16 0.15 0.27 -0.37 -0.03 15 16 -0.04 0.02 0.19 0.02 -0.19 0.03 -0.01 -0.05 0.01 16 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 -0.07 -0.05 0.01 17 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 -0.06 0.09 -0.15 18 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 0.14 0.24 0.26 19 1 0.05 0.10 -0.03 0.04 0.15 0.26 -0.10 -0.35 -0.25 7 8 9 A A A Frequencies -- 345.4463 363.7123 392.4480 Red. masses -- 3.5126 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8994 35.0494 2.5047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 2 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 5 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 6 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 -0.06 0.02 -0.06 7 6 0.05 0.08 0.09 0.02 -0.19 -0.07 0.14 -0.05 0.08 8 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 0.30 -0.02 0.03 11 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 12 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 -0.13 0.10 -0.09 13 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 14 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 15 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 16 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 17 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 19 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 0.27 0.14 10 11 12 A A A Frequencies -- 445.4527 470.6421 512.2576 Red. masses -- 3.3252 2.9837 3.6151 Frc consts -- 0.3887 0.3894 0.5589 IR Inten -- 12.2095 7.9509 10.0148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.14 0.08 0.13 -0.12 -0.02 -0.09 0.05 2 6 -0.15 -0.08 0.17 -0.01 0.05 0.01 -0.08 0.11 -0.12 3 6 0.01 0.04 0.00 -0.07 -0.02 0.10 -0.01 0.16 0.05 4 6 0.03 -0.03 -0.04 0.11 -0.17 -0.02 0.09 0.08 0.03 5 6 -0.09 0.03 -0.02 -0.12 -0.05 -0.02 0.00 -0.05 0.21 6 6 -0.02 0.00 -0.08 -0.01 -0.05 -0.05 -0.04 -0.10 0.14 7 6 -0.01 0.07 -0.01 -0.06 0.03 0.02 0.01 -0.05 -0.03 8 6 -0.01 0.03 -0.05 0.00 -0.01 0.00 -0.14 0.00 -0.07 9 1 0.05 0.09 -0.08 -0.07 0.05 0.03 0.02 0.10 0.08 10 1 0.11 -0.04 -0.07 0.44 -0.24 -0.13 0.24 0.01 -0.19 11 1 -0.24 0.09 0.03 -0.20 0.02 0.02 -0.02 -0.13 0.20 12 1 0.04 0.02 -0.13 -0.01 -0.11 0.02 -0.01 -0.04 0.04 13 1 0.28 0.29 -0.42 -0.18 -0.01 0.13 -0.24 -0.22 0.28 14 1 0.23 0.23 -0.39 -0.19 -0.26 0.36 -0.02 0.01 -0.14 15 16 0.13 -0.03 -0.05 0.09 0.01 -0.02 0.04 -0.03 -0.10 16 8 -0.05 0.01 0.02 -0.03 0.01 -0.01 0.01 0.01 -0.03 17 8 0.07 0.00 0.05 -0.08 0.06 0.11 0.05 0.03 0.04 18 1 -0.18 -0.05 0.24 -0.09 -0.04 0.03 0.27 0.13 -0.45 19 1 -0.12 -0.06 0.09 0.18 0.16 -0.40 -0.31 -0.14 0.04 13 14 15 A A A Frequencies -- 562.0306 614.5774 618.2816 Red. masses -- 2.7385 1.8398 1.2965 Frc consts -- 0.5097 0.4094 0.2920 IR Inten -- 9.0162 6.2653 5.1195 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 2 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 3 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 4 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 5 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 6 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 7 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 8 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 10 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.10 0.07 -0.03 11 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 12 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 13 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 14 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 15 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 16 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 18 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 19 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 16 17 18 A A A Frequencies -- 630.4476 698.1038 751.3185 Red. masses -- 6.4544 3.5328 4.7984 Frc consts -- 1.5115 1.0144 1.5958 IR Inten -- 59.8289 47.4028 3.1271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 2 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 3 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 4 6 0.04 0.00 0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 5 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 6 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 7 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 -0.02 8 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 10 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 11 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 12 1 0.04 -0.06 0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 13 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 14 1 0.05 -0.09 0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 15 16 0.12 0.15 0.12 0.12 0.01 -0.05 0.01 0.01 0.02 16 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 17 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 18 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 19 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 19 20 21 A A A Frequencies -- 821.3023 837.5938 864.4658 Red. masses -- 2.3184 3.9217 1.8652 Frc consts -- 0.9214 1.6210 0.8212 IR Inten -- 14.0386 3.1107 15.1124 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 2 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 6 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 7 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 8 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 1 -0.51 0.06 0.33 -0.35 0.25 -0.13 0.51 -0.08 -0.08 11 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 12 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 13 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 14 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 15 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 18 1 -0.05 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 22 23 24 A A A Frequencies -- 932.0412 948.8153 966.8563 Red. masses -- 1.7885 1.5848 1.5876 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2853 9.8364 3.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 2 6 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 3 6 -0.02 -0.15 -0.09 0.00 -0.05 -0.01 -0.02 -0.02 0.00 4 6 0.05 0.02 0.00 -0.06 -0.01 0.03 -0.12 0.04 0.05 5 6 -0.01 0.02 0.04 0.03 -0.03 0.01 0.14 -0.02 -0.05 6 6 -0.08 -0.05 -0.03 0.12 0.02 0.05 -0.06 -0.02 -0.01 7 6 0.03 0.00 0.02 -0.11 0.00 -0.08 0.04 0.01 0.03 8 6 -0.03 0.12 0.05 -0.02 0.06 0.02 0.01 0.01 0.01 9 1 0.11 -0.15 -0.11 0.09 -0.07 -0.03 0.05 -0.03 -0.01 10 1 -0.13 0.10 0.26 0.30 -0.08 -0.03 0.53 -0.09 -0.12 11 1 0.18 0.05 -0.01 -0.12 -0.10 0.05 -0.63 0.19 0.23 12 1 -0.12 0.01 -0.05 0.26 -0.02 -0.01 -0.26 0.00 0.09 13 1 -0.11 0.10 -0.02 0.37 -0.33 0.06 -0.14 0.13 -0.02 14 1 0.47 -0.26 0.15 0.21 -0.13 0.07 0.06 -0.02 0.01 15 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.02 0.03 0.01 0.03 0.01 -0.02 0.03 0.02 -0.02 18 1 0.01 -0.18 -0.08 -0.05 0.52 0.26 0.01 -0.19 -0.09 19 1 -0.41 -0.20 -0.38 -0.21 -0.09 -0.19 -0.02 -0.01 -0.03 25 26 27 A A A Frequencies -- 1029.6215 1035.9418 1042.0096 Red. masses -- 1.3838 3.1427 1.4153 Frc consts -- 0.8643 1.9871 0.9054 IR Inten -- 15.1149 66.6239 132.6518 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 2 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 3 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 4 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 6 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 7 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 8 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 9 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 10 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 11 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 12 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 13 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 14 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 15 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 18 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 19 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 28 29 30 A A A Frequencies -- 1060.8760 1073.9744 1091.9059 Red. masses -- 2.0691 2.3484 1.9628 Frc consts -- 1.3720 1.5959 1.3788 IR Inten -- 9.5732 139.2776 118.1283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 2 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 3 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 4 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 5 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 6 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 7 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 8 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 1 0.00 0.13 -0.01 0.14 0.02 0.31 -0.11 -0.06 -0.20 11 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 12 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.44 -0.64 13 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.01 0.08 -0.08 14 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 15 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 16 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 17 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 18 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 19 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1118.5201 1145.9302 1195.4540 Red. masses -- 1.7403 1.1684 1.4613 Frc consts -- 1.2828 0.9039 1.2304 IR Inten -- 52.4703 3.5723 6.1415 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 2 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 6 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 7 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 8 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 11 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 12 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 13 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 14 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.09 -0.05 15 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 34 35 36 A A A Frequencies -- 1198.6568 1225.3006 1257.9890 Red. masses -- 1.4999 2.2681 1.8270 Frc consts -- 1.2697 2.0063 1.7035 IR Inten -- 20.4706 13.8991 41.9551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 2 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 6 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 7 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 8 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 11 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 12 1 0.13 -0.21 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 13 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 14 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 17 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 37 38 39 A A A Frequencies -- 1311.3226 1312.6645 1330.4575 Red. masses -- 2.2568 2.4260 1.1563 Frc consts -- 2.2865 2.4629 1.2060 IR Inten -- 16.4474 0.2301 18.1582 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.18 0.03 0.14 -0.04 0.03 -0.01 2 6 0.00 0.00 0.00 0.06 -0.20 -0.08 0.04 -0.02 0.01 3 6 -0.03 0.01 -0.09 -0.02 0.08 0.03 -0.02 0.02 -0.01 4 6 0.05 -0.04 0.18 0.00 0.01 -0.02 0.00 -0.01 0.01 5 6 0.02 0.20 -0.07 0.00 -0.03 0.01 0.00 0.01 -0.01 6 6 -0.01 -0.13 0.02 -0.09 0.04 -0.08 0.03 -0.03 0.02 7 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.04 0.01 8 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 0.00 0.03 9 1 -0.04 -0.01 -0.02 -0.14 0.15 -0.02 0.06 -0.04 0.02 10 1 -0.22 -0.13 -0.59 0.05 0.05 0.19 0.00 0.00 0.00 11 1 -0.18 -0.60 -0.12 -0.05 -0.11 0.00 0.01 0.03 0.00 12 1 -0.09 0.03 -0.06 -0.16 0.07 -0.04 -0.05 0.07 -0.04 13 1 -0.08 0.06 -0.03 -0.14 0.11 -0.03 0.39 -0.27 0.10 14 1 -0.04 0.02 -0.01 -0.24 0.17 -0.06 -0.38 0.29 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.10 0.03 0.42 0.26 -0.05 -0.43 -0.28 19 1 -0.01 -0.01 -0.03 -0.37 -0.26 -0.41 -0.28 -0.23 -0.33 40 41 42 A A A Frequencies -- 1350.8173 1737.0040 1790.8500 Red. masses -- 1.4490 8.5745 9.7414 Frc consts -- 1.5578 15.2426 18.4074 IR Inten -- 40.2041 6.4275 6.4817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 2 6 0.01 0.09 0.07 0.00 0.01 0.00 0.25 -0.07 0.12 3 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 5 6 0.00 -0.01 0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 6 6 0.01 0.02 0.01 0.02 0.03 0.03 0.04 -0.03 0.01 7 6 0.05 -0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 8 6 0.06 -0.02 0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 9 1 0.13 -0.10 0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 10 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 11 1 0.02 0.04 0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 12 1 0.14 -0.11 0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 13 1 -0.44 0.30 -0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 14 1 -0.42 0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.05 0.32 0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 19 1 -0.21 -0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 0.01 43 44 45 A A A Frequencies -- 1803.4126 2705.4677 2720.2060 Red. masses -- 9.9226 1.0676 1.0705 Frc consts -- 19.0137 4.6040 4.6669 IR Inten -- 0.5021 55.5941 39.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 7 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 8 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 12 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 13 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 14 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7019 2729.3659 2757.8922 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8790 75.8937 100.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 7 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 8 6 0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 12 1 0.03 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 13 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 0.00 14 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 19 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0102 2781.0374 2789.7265 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5031 169.5038 124.2033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 8 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 9 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 10 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 11 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 0.02 -0.01 0.05 12 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 13 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 14 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 19 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 -0.19 0.24 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.684891611.280371862.16224 X 0.99514 -0.07496 0.06379 Y 0.07164 0.99603 0.05284 Z -0.06749 -0.04802 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05375 0.04651 Rotational constants (GHZ): 1.35727 1.12007 0.96916 Zero-point vibrational energy 353112.8 (Joules/Mol) 84.39597 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.19 159.88 255.48 325.78 422.04 (Kelvin) 435.59 497.02 523.30 564.64 640.91 677.15 737.02 808.64 884.24 889.57 907.07 1004.41 1080.98 1181.67 1205.11 1243.77 1341.00 1365.13 1391.09 1481.39 1490.49 1499.22 1526.36 1545.21 1571.01 1609.30 1648.74 1719.99 1724.60 1762.93 1809.96 1886.70 1888.63 1914.23 1943.52 2499.16 2576.63 2594.71 3892.56 3913.76 3918.79 3926.94 3967.99 3989.74 4001.29 4013.79 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.447 Vibration 1 0.596 1.975 4.603 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143700D-45 -45.842543 -105.556355 Total V=0 0.104728D+17 16.020063 36.887558 Vib (Bot) 0.234762D-59 -59.629372 -137.301703 Vib (Bot) 1 0.370693D+01 0.569014 1.310204 Vib (Bot) 2 0.184270D+01 0.265454 0.611231 Vib (Bot) 3 0.113205D+01 0.053864 0.124027 Vib (Bot) 4 0.871210D+00 -0.059877 -0.137872 Vib (Bot) 5 0.650742D+00 -0.186591 -0.429643 Vib (Bot) 6 0.627189D+00 -0.202601 -0.466507 Vib (Bot) 7 0.535662D+00 -0.271109 -0.624252 Vib (Bot) 8 0.502694D+00 -0.298696 -0.687773 Vib (Bot) 9 0.456662D+00 -0.340405 -0.783812 Vib (Bot) 10 0.386390D+00 -0.412974 -0.950908 Vib (Bot) 11 0.358198D+00 -0.445877 -1.026670 Vib (Bot) 12 0.317334D+00 -0.498483 -1.147800 Vib (Bot) 13 0.275990D+00 -0.559106 -1.287390 Vib (Bot) 14 0.239314D+00 -0.621032 -1.429979 Vib (Bot) 15 0.236957D+00 -0.625331 -1.439879 Vib (V=0) 0.171094D+03 2.233234 5.142210 Vib (V=0) 1 0.424050D+01 0.627417 1.444681 Vib (V=0) 2 0.240933D+01 0.381896 0.879349 Vib (V=0) 3 0.173755D+01 0.239937 0.552476 Vib (V=0) 4 0.150449D+01 0.177390 0.408456 Vib (V=0) 5 0.132065D+01 0.120787 0.278123 Vib (V=0) 6 0.130210D+01 0.114645 0.263979 Vib (V=0) 7 0.123276D+01 0.090878 0.209254 Vib (V=0) 8 0.120901D+01 0.082431 0.189806 Vib (V=0) 9 0.117716D+01 0.070834 0.163101 Vib (V=0) 10 0.113190D+01 0.053808 0.123897 Vib (V=0) 11 0.111507D+01 0.047300 0.108913 Vib (V=0) 12 0.109220D+01 0.038302 0.088194 Vib (V=0) 13 0.107111D+01 0.029835 0.068699 Vib (V=0) 14 0.105432D+01 0.022973 0.052896 Vib (V=0) 15 0.105331D+01 0.022555 0.051935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715015D+06 5.854315 13.480059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018432 -0.000014541 0.000008305 2 6 -0.000023801 0.000004365 0.000000713 3 6 -0.000020358 -0.000002347 -0.000009085 4 6 -0.000000405 0.000016069 0.000004240 5 6 0.000003125 -0.000015574 0.000013466 6 6 -0.000032524 -0.000003799 -0.000046840 7 6 -0.000000415 0.000015501 0.000012045 8 6 0.000009629 -0.000002243 -0.000014436 9 1 -0.000001675 -0.000004825 0.000004547 10 1 0.000004027 0.000000420 -0.000002663 11 1 0.000000212 0.000001441 -0.000002244 12 1 0.000004292 0.000000588 0.000006773 13 1 0.000000969 0.000002020 -0.000007133 14 1 0.000003278 -0.000002709 0.000002193 15 16 0.000002493 -0.000004030 0.000034780 16 8 0.000005191 0.000004976 -0.000004068 17 8 0.000019350 0.000002782 -0.000002469 18 1 0.000004185 0.000002251 -0.000001810 19 1 0.000003995 -0.000000345 0.000003686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046840 RMS 0.000012097 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026002 RMS 0.000005414 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03560 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05753 0.08010 0.08482 0.08547 Eigenvalues --- 0.08718 0.09495 0.09669 0.09931 0.10451 Eigenvalues --- 0.10643 0.10689 0.13702 0.14378 0.15114 Eigenvalues --- 0.15567 0.16564 0.20020 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26915 0.27070 0.27924 Eigenvalues --- 0.28085 0.28592 0.30251 0.32564 0.34546 Eigenvalues --- 0.36373 0.43387 0.48693 0.64550 0.77294 Eigenvalues --- 0.78140 Angle between quadratic step and forces= 57.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013469 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80501 0.00000 0.00000 0.00001 0.00001 2.80502 R2 2.85338 -0.00001 0.00000 -0.00008 -0.00008 2.85330 R3 2.52337 -0.00002 0.00000 -0.00001 -0.00001 2.52336 R4 2.88507 0.00000 0.00000 -0.00002 -0.00002 2.88504 R5 2.51964 -0.00002 0.00000 -0.00002 -0.00002 2.51962 R6 2.86192 0.00000 0.00000 -0.00003 -0.00003 2.86189 R7 2.09460 0.00000 0.00000 -0.00002 -0.00002 2.09459 R8 2.72881 0.00001 0.00000 0.00010 0.00010 2.72892 R9 2.53722 0.00001 0.00000 0.00003 0.00003 2.53725 R10 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R11 2.82117 -0.00001 0.00000 -0.00008 -0.00008 2.82109 R12 2.04665 0.00000 0.00000 0.00002 0.00002 2.04666 R13 2.08721 0.00000 0.00000 -0.00002 -0.00002 2.08719 R14 3.55086 0.00003 0.00000 0.00030 0.00030 3.55116 R15 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R16 2.04221 0.00000 0.00000 -0.00002 -0.00002 2.04219 R17 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75128 -0.00001 0.00000 -0.00003 -0.00003 2.75125 R20 3.21665 0.00000 0.00000 -0.00009 -0.00009 3.21656 A1 1.96101 0.00001 0.00000 0.00003 0.00003 1.96104 A2 2.18234 -0.00001 0.00000 -0.00008 -0.00008 2.18226 A3 2.13977 0.00001 0.00000 0.00005 0.00005 2.13983 A4 1.96105 0.00000 0.00000 0.00001 0.00001 1.96106 A5 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A6 2.13026 0.00000 0.00000 0.00000 0.00000 2.13025 A7 1.89801 0.00000 0.00000 0.00008 0.00008 1.89809 A8 1.99545 0.00000 0.00000 -0.00004 -0.00004 1.99541 A9 1.89128 0.00000 0.00000 0.00004 0.00004 1.89132 A10 2.00208 0.00000 0.00000 0.00008 0.00008 2.00216 A11 1.86404 0.00000 0.00000 -0.00015 -0.00015 1.86389 A12 1.80335 0.00000 0.00000 -0.00004 -0.00004 1.80332 A13 2.00673 0.00000 0.00000 -0.00003 -0.00003 2.00670 A14 2.07731 0.00001 0.00000 0.00006 0.00006 2.07737 A15 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A16 2.02632 0.00000 0.00000 0.00006 0.00006 2.02638 A17 2.18561 0.00000 0.00000 -0.00007 -0.00007 2.18553 A18 2.07124 0.00000 0.00000 0.00001 0.00001 2.07125 A19 1.92245 0.00000 0.00000 0.00012 0.00012 1.92258 A20 1.97237 0.00000 0.00000 0.00008 0.00008 1.97246 A21 1.81562 -0.00001 0.00000 -0.00021 -0.00021 1.81540 A22 1.98926 0.00000 0.00000 0.00009 0.00009 1.98935 A23 1.82952 0.00000 0.00000 -0.00002 -0.00002 1.82951 A24 1.92109 0.00000 0.00000 -0.00011 -0.00011 1.92098 A25 2.15742 0.00000 0.00000 -0.00004 -0.00004 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97155 0.00000 0.00000 0.00004 0.00004 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.86861 0.00001 0.00000 0.00001 0.00001 1.86861 A32 1.69175 0.00000 0.00000 -0.00003 -0.00003 1.69172 A33 1.94231 0.00000 0.00000 0.00012 0.00012 1.94242 A34 2.03442 0.00000 0.00000 0.00003 0.00003 2.03446 D1 -0.00214 0.00000 0.00000 -0.00012 -0.00012 -0.00227 D2 -3.14062 0.00000 0.00000 -0.00008 -0.00008 -3.14070 D3 3.12807 0.00000 0.00000 -0.00009 -0.00009 3.12797 D4 -0.01041 0.00000 0.00000 -0.00005 -0.00005 -0.01046 D5 -0.87305 0.00001 0.00000 0.00023 0.00023 -0.87282 D6 -3.12033 0.00000 0.00000 -0.00007 -0.00007 -3.12040 D7 1.07953 0.00000 0.00000 0.00015 0.00015 1.07968 D8 2.27961 0.00000 0.00000 0.00020 0.00020 2.27981 D9 0.03232 0.00000 0.00000 -0.00009 -0.00009 0.03223 D10 -2.05100 0.00000 0.00000 0.00013 0.00013 -2.05088 D11 -3.13154 -0.00001 0.00000 -0.00024 -0.00024 -3.13177 D12 -0.00906 0.00000 0.00000 -0.00011 -0.00011 -0.00917 D13 -0.00244 0.00000 0.00000 -0.00021 -0.00021 -0.00265 D14 3.12004 0.00000 0.00000 -0.00008 -0.00008 3.11996 D15 0.87991 0.00000 0.00000 -0.00001 -0.00001 0.87990 D16 -3.14063 0.00000 0.00000 0.00014 0.00014 -3.14049 D17 -1.14014 0.00000 0.00000 0.00010 0.00010 -1.14004 D18 -2.26467 0.00000 0.00000 -0.00005 -0.00005 -2.26472 D19 -0.00203 0.00000 0.00000 0.00010 0.00010 -0.00193 D20 1.99846 0.00000 0.00000 0.00006 0.00006 1.99852 D21 3.13013 0.00000 0.00000 -0.00006 -0.00006 3.13007 D22 0.00172 0.00000 0.00000 0.00008 0.00008 0.00180 D23 -0.00806 0.00000 0.00000 -0.00002 -0.00002 -0.00808 D24 -3.13647 0.00001 0.00000 0.00012 0.00012 -3.13635 D25 -0.92831 0.00000 0.00000 0.00009 0.00009 -0.92822 D26 2.23861 0.00000 0.00000 0.00021 0.00021 2.23882 D27 3.09589 0.00000 0.00000 0.00000 0.00000 3.09590 D28 -0.02038 0.00000 0.00000 0.00012 0.00012 -0.02025 D29 1.10925 0.00000 0.00000 0.00010 0.00010 1.10935 D30 -2.00701 0.00000 0.00000 0.00022 0.00022 -2.00680 D31 0.99956 0.00000 0.00000 -0.00030 -0.00030 0.99926 D32 -1.04245 -0.00001 0.00000 -0.00034 -0.00034 -1.04280 D33 3.12277 -0.00001 0.00000 -0.00035 -0.00035 3.12242 D34 0.03628 0.00000 0.00000 0.00002 0.00002 0.03630 D35 -3.11214 0.00000 0.00000 0.00005 0.00005 -3.11209 D36 -3.13268 0.00000 0.00000 -0.00010 -0.00010 -3.13279 D37 0.00209 0.00000 0.00000 -0.00008 -0.00008 0.00201 D38 0.88556 -0.00001 0.00000 -0.00017 -0.00017 0.88539 D39 3.12363 0.00000 0.00000 0.00012 0.00012 3.12375 D40 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D41 -2.24968 0.00000 0.00000 -0.00019 -0.00019 -2.24987 D42 -0.01162 0.00000 0.00000 0.00010 0.00010 -0.01152 D43 2.08996 0.00000 0.00000 0.00000 0.00000 2.08997 D44 0.92332 0.00000 0.00000 -0.00016 -0.00016 0.92316 D45 -1.08075 0.00000 0.00000 -0.00027 -0.00027 -1.08102 D46 2.94236 0.00000 0.00000 -0.00011 -0.00011 2.94225 D47 0.93830 0.00000 0.00000 -0.00023 -0.00023 0.93807 D48 -1.19457 0.00000 0.00000 -0.00008 -0.00008 -1.19465 D49 3.08455 0.00000 0.00000 -0.00019 -0.00019 3.08435 D50 0.06182 0.00000 0.00000 0.00036 0.00036 0.06218 D51 -1.88216 0.00000 0.00000 0.00033 0.00033 -1.88183 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.930312D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3333 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1084 -DE/DX = 0.0 ! ! R8 R(3,17) 1.444 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,11) 1.083 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,15) 1.879 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0799 -DE/DX = 0.0 ! ! R16 R(7,18) 1.0807 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(8,19) 1.082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4559 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3577 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.039 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.6 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.36 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.5849 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.0548 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7478 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.3311 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.3626 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.7105 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.8017 -DE/DX = 0.0 ! ! A12 A(9,3,17) 103.3246 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.9771 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.0211 -DE/DX = 0.0 ! ! A15 A(5,4,10) 125.9838 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.0995 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.226 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.6734 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1485 -DE/DX = 0.0 ! ! A20 A(1,6,12) 113.0086 -DE/DX = 0.0 ! ! A21 A(1,6,15) 104.0271 -DE/DX = 0.0 ! ! A22 A(5,6,12) 113.976 -DE/DX = 0.0 ! ! A23 A(5,6,15) 104.8239 -DE/DX = 0.0 ! ! A24 A(12,6,15) 110.0702 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.611 -DE/DX = 0.0 ! ! A26 A(1,7,18) 123.4194 -DE/DX = 0.0 ! ! A27 A(13,7,18) 112.9616 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.5602 -DE/DX = 0.0 ! ! A29 A(2,8,19) 123.3895 -DE/DX = 0.0 ! ! A30 A(14,8,19) 113.0466 -DE/DX = 0.0 ! ! A31 A(6,15,16) 107.0634 -DE/DX = 0.0 ! ! A32 A(6,15,17) 96.9302 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.286 -DE/DX = 0.0 ! ! A34 A(3,17,15) 116.5639 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1229 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.225 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5962 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.0218 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -178.782 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 61.8523 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 130.612 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 1.8518 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -117.5139 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) -179.4239 -DE/DX = 0.0 ! ! D12 D(2,1,7,18) -0.519 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -0.1398 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 178.7651 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 50.4154 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9447 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -65.3251 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -129.7562 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -0.1163 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) 114.5034 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) 179.3431 -DE/DX = 0.0 ! ! D22 D(1,2,8,19) 0.0983 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) -0.4618 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -179.7066 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -53.1882 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 128.2628 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 177.3816 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -1.1674 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 63.5556 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) -114.9934 -DE/DX = 0.0 ! ! D31 D(2,3,17,15) 57.2708 -DE/DX = 0.0 ! ! D32 D(4,3,17,15) -59.7282 -DE/DX = 0.0 ! ! D33 D(9,3,17,15) 178.9214 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 2.0786 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -178.3123 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -179.4894 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.1197 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.739 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 178.9705 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -60.6178 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -128.897 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -0.6655 -DE/DX = 0.0 ! ! D43 D(11,5,6,15) 119.7462 -DE/DX = 0.0 ! ! D44 D(1,6,15,16) 52.9024 -DE/DX = 0.0 ! ! D45 D(1,6,15,17) -61.9222 -DE/DX = 0.0 ! ! D46 D(5,6,15,16) 168.585 -DE/DX = 0.0 ! ! D47 D(5,6,15,17) 53.7604 -DE/DX = 0.0 ! ! D48 D(12,6,15,16) -68.4439 -DE/DX = 0.0 ! ! D49 D(12,6,15,17) 176.7315 -DE/DX = 0.0 ! ! D50 D(6,15,17,3) 3.5421 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:28:51 2018.