Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4080. 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=H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo _extra_new_transitionstate_attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.59079 -0.32142 -0.18825 C 0.86775 -1.5877 0.06758 C -0.28734 0.70355 1.12777 C 1.0037 0.90088 0.4234 C -0.01965 -1.71065 1.10069 H -0.3931 -2.68189 1.41734 C -0.60026 -0.53017 1.66084 H -1.38272 -0.63516 2.41458 H -0.75936 1.60754 1.53098 H 1.16604 -2.4513 -0.52879 S -1.39675 0.38859 -0.74573 O -2.7714 0.47804 -0.35789 O -0.67007 -0.75408 -1.26665 C 1.58709 2.10723 0.37766 H 1.16403 2.99224 0.82848 H 2.53565 2.29424 -0.1038 C 2.71274 -0.31367 -0.92385 H 3.28732 0.57803 -1.13024 H 3.13302 -1.2012 -1.37549 Add virtual bond connecting atoms S11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms O13 and C2 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4804 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4876 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3416 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3674 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4839 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3799 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.3408 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4298 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4311 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.4509 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0801 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.0409 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.5388 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 123.4182 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.6283 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 116.6817 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 84.9796 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 121.2787 calculate D2E/DX2 analytically ! ! A8 A(5,2,13) 92.2143 calculate D2E/DX2 analytically ! ! A9 A(10,2,13) 99.1797 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9717 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 116.0658 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 93.0696 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 119.8259 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 94.9695 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 102.3611 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.4224 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 123.6111 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 120.9578 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 121.5373 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 119.0295 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 118.9305 calculate D2E/DX2 analytically ! ! A22 A(3,7,5) 119.6513 calculate D2E/DX2 analytically ! ! A23 A(3,7,8) 121.0193 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 118.8298 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 104.1608 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 99.5512 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 128.8742 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 115.5169 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.5619 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.5812 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8531 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 123.6496 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 123.334 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.016 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -19.0561 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 168.2174 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 70.4539 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 160.4287 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -12.2978 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) -110.0613 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -4.3224 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) 174.6105 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) 176.2093 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,14) -4.8579 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -179.1184 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 1.1556 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) 0.327 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) -179.399 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -167.132 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 21.0904 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,6) 5.2619 calculate D2E/DX2 analytically ! ! D18 D(10,2,5,7) -166.5157 calculate D2E/DX2 analytically ! ! D19 D(13,2,5,6) 107.4013 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,7) -64.3763 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,11) -68.5143 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,11) 53.0478 calculate D2E/DX2 analytically ! ! D23 D(10,2,13,11) 175.2276 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,1) 26.4058 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,14) -152.5578 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,1) -176.4854 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,14) 4.5509 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -71.1254 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,14) 109.911 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,5) -26.0043 calculate D2E/DX2 analytically ! ! D31 D(4,3,7,8) 162.199 calculate D2E/DX2 analytically ! ! D32 D(9,3,7,5) 177.7472 calculate D2E/DX2 analytically ! ! D33 D(9,3,7,8) 5.9505 calculate D2E/DX2 analytically ! ! D34 D(11,3,7,5) 70.4375 calculate D2E/DX2 analytically ! ! D35 D(11,3,7,8) -101.3592 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,12) -166.8821 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,13) 58.7843 calculate D2E/DX2 analytically ! ! D38 D(7,3,11,12) 72.6643 calculate D2E/DX2 analytically ! ! D39 D(7,3,11,13) -61.6693 calculate D2E/DX2 analytically ! ! D40 D(9,3,11,12) -49.351 calculate D2E/DX2 analytically ! ! D41 D(9,3,11,13) 176.3153 calculate D2E/DX2 analytically ! ! D42 D(1,4,14,15) -179.5045 calculate D2E/DX2 analytically ! ! D43 D(1,4,14,16) -0.2651 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -0.6284 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,16) 178.611 calculate D2E/DX2 analytically ! ! D46 D(2,5,7,3) 1.8593 calculate D2E/DX2 analytically ! ! D47 D(2,5,7,8) 173.8357 calculate D2E/DX2 analytically ! ! D48 D(6,5,7,3) -170.1349 calculate D2E/DX2 analytically ! ! D49 D(6,5,7,8) 1.8415 calculate D2E/DX2 analytically ! ! D50 D(3,11,13,2) 5.2662 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,2) -111.7539 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590794 -0.321424 -0.188249 2 6 0 0.867753 -1.587697 0.067579 3 6 0 -0.287342 0.703548 1.127770 4 6 0 1.003703 0.900881 0.423398 5 6 0 -0.019649 -1.710649 1.100688 6 1 0 -0.393103 -2.681887 1.417343 7 6 0 -0.600263 -0.530167 1.660836 8 1 0 -1.382723 -0.635160 2.414579 9 1 0 -0.759359 1.607538 1.530975 10 1 0 1.166044 -2.451295 -0.528793 11 16 0 -1.396754 0.388592 -0.745732 12 8 0 -2.771398 0.478037 -0.357887 13 8 0 -0.670070 -0.754076 -1.266653 14 6 0 1.587086 2.107234 0.377662 15 1 0 1.164034 2.992242 0.828482 16 1 0 2.535649 2.294244 -0.103804 17 6 0 2.712742 -0.313671 -0.923854 18 1 0 3.287324 0.578030 -1.130245 19 1 0 3.133020 -1.201198 -1.375493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480434 0.000000 3 C 2.511945 2.776338 0.000000 4 C 1.487554 2.517560 1.483872 0.000000 5 C 2.486932 1.367448 2.429144 2.885491 0.000000 6 H 3.476429 2.146828 3.399442 3.971803 1.087677 7 C 2.874616 2.410790 1.379903 2.480294 1.429831 8 H 3.964208 3.388271 2.155893 3.466879 2.177374 9 H 3.492828 3.872796 1.096619 2.198745 3.426760 10 H 2.198348 1.091072 3.848320 3.488568 2.147006 11 S 3.120954 3.113709 2.200000 2.718731 3.116488 12 O 4.438089 4.206150 2.903199 3.878220 3.806561 13 O 2.541977 2.200000 2.829207 2.897701 2.634840 14 C 2.493722 3.777050 2.458958 1.340789 4.204830 15 H 3.492313 4.652160 2.726570 2.136256 4.857199 16 H 2.782373 4.228559 3.466463 2.136881 4.900971 17 C 1.341619 2.451544 3.774175 2.492196 3.676449 18 H 2.138829 3.461138 4.229967 2.780821 4.599042 19 H 2.135887 2.713535 4.646855 3.491237 4.041081 6 7 8 9 10 6 H 0.000000 7 C 2.175340 0.000000 8 H 2.482523 1.091511 0.000000 9 H 4.306533 2.147547 2.489786 0.000000 10 H 2.504308 3.406618 4.296277 4.942059 0.000000 11 S 3.887679 2.696310 3.322022 2.659981 3.831443 12 O 4.335072 3.131381 3.294570 2.981924 4.910565 13 O 3.316173 2.936869 3.751464 3.662228 2.606972 14 C 5.285619 3.658813 4.526535 2.661885 4.666811 15 H 5.913305 4.026527 4.707411 2.471911 5.610196 16 H 5.971043 4.574407 5.502481 3.741810 4.957477 17 C 4.553671 4.207552 5.293517 4.666124 2.667918 18 H 5.537401 4.912389 5.987232 4.951527 3.746783 19 H 4.735601 4.858701 5.922582 5.611343 2.479645 11 12 13 14 15 11 S 0.000000 12 O 1.431108 0.000000 13 O 1.450903 2.599911 0.000000 14 C 3.622022 4.710807 3.998202 0.000000 15 H 3.976780 4.818332 4.667807 1.079560 0.000000 16 H 4.416715 5.614972 4.573960 1.080071 1.799357 17 C 4.172872 5.569822 3.428540 2.970156 4.049474 18 H 4.703650 6.108572 4.177808 2.739171 3.764756 19 H 4.841785 6.222339 3.830830 4.050825 5.130239 16 17 18 19 16 H 0.000000 17 C 2.739537 0.000000 18 H 2.136349 1.080681 0.000000 19 H 3.767248 1.080886 1.802667 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 1.590794 -0.321424 -0.188249 2 6 0 0.867753 -1.587697 0.067579 3 6 0 -0.287342 0.703548 1.127770 4 6 0 1.003703 0.900881 0.423398 5 6 0 -0.019649 -1.710649 1.100688 6 1 0 -0.393103 -2.681887 1.417343 7 6 0 -0.600263 -0.530167 1.660836 8 1 0 -1.382723 -0.635160 2.414579 9 1 0 -0.759359 1.607538 1.530975 10 1 0 1.166044 -2.451295 -0.528793 11 16 0 -1.396754 0.388592 -0.745732 12 8 0 -2.771398 0.478037 -0.357887 13 8 0 -0.670070 -0.754076 -1.266653 14 6 0 1.587086 2.107234 0.377662 15 1 0 1.164033 2.992242 0.828482 16 1 0 2.535649 2.294244 -0.103804 17 6 0 2.712742 -0.313671 -0.923854 18 1 0 3.287324 0.578030 -1.130245 19 1 0 3.133020 -1.201198 -1.375493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5466793 0.9403507 0.8554759 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.006164575683 -0.607403149808 -0.355738882996 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 1.639815316661 -3.000312451370 0.127705974128 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 -0.542998277710 1.329512906921 2.131176612678 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 1.896723164199 1.702418451911 0.800106437005 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 -0.037131412352 -3.232658208709 2.079999049547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -0.742857031577 -5.068032101623 2.678390278156 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 C7 Shell 7 SP 6 bf 22 - 25 -1.134333060611 -1.001870621952 3.138525363431 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 H8 Shell 8 S 6 bf 26 - 26 -2.612968152819 -1.200278769950 4.562893208010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.434981290426 3.037806354083 2.893123638088 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 28 - 28 2.203503760395 -4.632276109907 -0.999273779194 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 S11 Shell 11 SPD 6 bf 29 - 37 -2.639483073063 0.734332135674 -1.409229076736 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 O12 Shell 12 SP 6 bf 38 - 41 -5.237183778381 0.903358457504 -0.676308244727 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 O13 Shell 13 SP 6 bf 42 - 45 -1.266249134959 -1.424997322428 -2.393627103605 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 C14 Shell 14 SP 6 bf 46 - 49 2.999157061073 3.982095340008 0.713677922591 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 H15 Shell 15 S 6 bf 50 - 50 2.199704491658 5.654518013983 1.565604257819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 4.791681319282 4.335493184296 -0.196160959705 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 C17 Shell 17 SP 6 bf 52 - 55 5.126339029712 -0.592751913645 -1.745830874978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.212141500023 1.092318865801 -2.135853341270 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 5.920549499259 -2.269934808217 -2.599304895908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0959070730 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) = 0.694144018712E-02 A.U. after 21 cycles NFock= 20 Conv=0.76D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=8.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.94D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.41D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.64D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.17D-07 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.56D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=3.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17209 -1.10735 -1.07193 -1.02166 -0.99892 Alpha occ. eigenvalues -- -0.90816 -0.85182 -0.77690 -0.74082 -0.72131 Alpha occ. eigenvalues -- -0.63856 -0.61380 -0.60426 -0.57927 -0.54270 Alpha occ. eigenvalues -- -0.53983 -0.53198 -0.52155 -0.51673 -0.49608 Alpha occ. eigenvalues -- -0.47120 -0.45874 -0.44029 -0.43373 -0.42521 Alpha occ. eigenvalues -- -0.40727 -0.38728 -0.34599 -0.31663 Alpha virt. eigenvalues -- -0.04113 -0.00783 0.01949 0.02593 0.04623 Alpha virt. eigenvalues -- 0.08059 0.10172 0.12883 0.13151 0.14544 Alpha virt. eigenvalues -- 0.15730 0.16835 0.18339 0.19051 0.19942 Alpha virt. eigenvalues -- 0.20429 0.20822 0.20969 0.21281 0.21766 Alpha virt. eigenvalues -- 0.21882 0.22132 0.23091 0.28368 0.29255 Alpha virt. eigenvalues -- 0.29899 0.30283 0.33515 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17209 -1.10735 -1.07193 -1.02166 -0.99892 1 1 C 1S 0.08128 -0.33934 -0.15014 -0.32227 0.30374 2 1PX -0.03670 0.05519 -0.00095 -0.12387 0.07669 3 1PY 0.00417 -0.00536 -0.00673 -0.10621 -0.17621 4 1PZ 0.01655 -0.03800 -0.02027 0.06676 -0.07753 5 2 C 1S 0.08678 -0.30624 -0.11979 0.10618 0.38616 6 1PX -0.02571 0.02431 -0.00799 -0.12880 0.03830 7 1PY 0.03447 -0.08763 -0.02529 -0.05653 0.02064 8 1PZ 0.01935 -0.05091 -0.03423 0.11161 -0.00027 9 3 C 1S 0.16947 -0.28772 -0.15637 0.13794 -0.35053 10 1PX -0.01421 -0.07544 -0.01876 -0.09055 -0.04774 11 1PY -0.04971 0.08298 0.02723 -0.14381 -0.03824 12 1PZ -0.04176 0.01872 -0.00901 0.07650 0.00387 13 4 C 1S 0.10834 -0.33768 -0.16072 -0.30460 -0.31097 14 1PX -0.03966 0.01899 -0.00324 -0.14116 0.07449 15 1PY -0.02860 0.06344 0.01143 -0.07773 -0.17208 16 1PZ 0.00231 -0.00050 -0.01283 0.07605 -0.08085 17 5 C 1S 0.10352 -0.28277 -0.12393 0.34767 0.18850 18 1PX -0.00315 -0.03579 -0.01525 -0.02845 0.08998 19 1PY 0.05020 -0.09759 -0.04055 0.07829 -0.03801 20 1PZ -0.01886 0.04787 0.00545 0.00813 -0.09625 21 6 H 1S 0.02690 -0.07959 -0.03734 0.13008 0.07425 22 7 C 1S 0.14469 -0.28156 -0.14895 0.37714 -0.12994 23 1PX 0.01313 -0.07489 -0.02773 0.02905 0.00997 24 1PY 0.02497 -0.01331 -0.01732 -0.03646 -0.13983 25 1PZ -0.05926 0.08013 0.02757 -0.05193 0.00132 26 8 H 1S 0.04350 -0.07879 -0.05009 0.14451 -0.05523 27 9 H 1S 0.05669 -0.08236 -0.06227 0.03469 -0.16481 28 10 H 1S 0.02115 -0.09465 -0.03788 0.02066 0.17470 29 11 S 1S 0.61385 0.13884 0.06674 -0.03995 -0.01230 30 1PX -0.09986 -0.24703 0.30707 0.01311 -0.05516 31 1PY -0.17824 0.03781 -0.23335 0.00520 -0.02693 32 1PZ 0.02676 0.00763 -0.18218 0.04405 -0.04144 33 1D 0 -0.04011 -0.01823 -0.00283 0.00785 -0.00902 34 1D+1 -0.04413 -0.02565 -0.00192 0.00814 -0.00886 35 1D-1 0.02998 0.00098 0.03235 -0.00651 -0.00188 36 1D+2 0.03509 0.03790 -0.06093 -0.00417 0.00597 37 1D-2 -0.05020 -0.00125 -0.04110 0.00524 -0.00493 38 12 O 1S 0.41895 0.38660 -0.45200 -0.04555 0.07750 39 1PX 0.23947 0.14147 -0.12788 -0.01424 0.01108 40 1PY -0.04370 -0.00909 -0.01887 0.00072 -0.00757 41 1PZ -0.06393 -0.05202 0.01966 0.01635 -0.01763 42 13 O 1S 0.40353 -0.11091 0.61570 -0.05616 0.03924 43 1PX -0.13109 -0.04500 -0.09765 0.01504 0.01551 44 1PY 0.17052 -0.01167 0.16627 -0.02862 -0.01678 45 1PZ 0.10663 -0.03915 0.05730 0.01513 0.01069 46 14 C 1S 0.03236 -0.15458 -0.09416 -0.32435 -0.31983 47 1PX -0.01574 0.03710 0.01810 0.01839 0.08248 48 1PY -0.02178 0.08457 0.04289 0.10640 0.07221 49 1PZ 0.00121 -0.00150 -0.00409 0.01840 -0.02899 50 15 H 1S 0.01182 -0.05014 -0.03322 -0.10870 -0.14253 51 16 H 1S 0.00848 -0.05441 -0.03437 -0.14401 -0.09703 52 17 C 1S 0.02016 -0.15572 -0.08705 -0.34470 0.30472 53 1PX -0.01610 0.07671 0.03350 0.08769 -0.08485 54 1PY 0.00091 -0.00234 -0.00243 -0.03265 -0.05330 55 1PZ 0.00922 -0.05109 -0.02705 -0.06349 0.04729 56 18 H 1S 0.00646 -0.05470 -0.03288 -0.15051 0.08957 57 19 H 1S 0.00570 -0.05120 -0.02929 -0.11787 0.13809 6 7 8 9 10 O O O O O Eigenvalues -- -0.90816 -0.85182 -0.77690 -0.74082 -0.72131 1 1 C 1S 0.13177 -0.14698 0.23697 -0.09511 -0.17777 2 1PX 0.16517 0.21191 -0.10029 0.04970 0.05977 3 1PY 0.02190 0.07891 0.26528 0.11697 0.14445 4 1PZ -0.11432 -0.10994 0.12484 -0.01207 -0.01013 5 2 C 1S -0.30645 -0.21466 -0.26389 -0.09395 -0.10730 6 1PX 0.11176 -0.08957 -0.02884 -0.10070 -0.16092 7 1PY 0.09161 -0.08711 0.19150 -0.07562 -0.12367 8 1PZ -0.10525 0.07693 0.07115 0.12961 0.11305 9 3 C 1S 0.28113 -0.22252 -0.26175 -0.00323 0.15077 10 1PX -0.11220 -0.09170 0.13318 0.03768 0.18342 11 1PY -0.10409 -0.08602 -0.14870 0.08412 0.15345 12 1PZ 0.08947 0.09742 -0.07739 -0.17873 -0.06242 13 4 C 1S -0.14313 -0.14035 0.23372 0.07203 0.18385 14 1PX -0.09104 0.17697 0.14701 -0.08099 -0.15303 15 1PY -0.16182 0.19059 -0.24299 -0.00723 0.01031 16 1PZ 0.01451 -0.04155 -0.12718 -0.01582 0.10249 17 5 C 1S -0.28946 0.28437 0.06890 0.18701 0.19339 18 1PX -0.11331 -0.16118 -0.12153 -0.00879 0.00945 19 1PY 0.10428 0.01448 0.10953 -0.10022 -0.13245 20 1PZ 0.12926 0.16242 0.15384 -0.00234 -0.01596 21 6 H 1S -0.13879 0.17825 0.02471 0.13872 0.15515 22 7 C 1S 0.26507 0.30644 0.09578 -0.16867 -0.17095 23 1PX -0.05469 -0.05109 0.03862 0.04421 0.11448 24 1PY 0.19359 -0.21242 -0.20639 -0.11207 -0.04595 25 1PZ 0.01975 0.06410 0.00719 -0.09395 -0.05719 26 8 H 1S 0.13567 0.19521 0.04178 -0.12906 -0.14862 27 9 H 1S 0.12063 -0.09450 -0.24151 -0.00843 0.08246 28 10 H 1S -0.12795 -0.09193 -0.23887 -0.06853 -0.05126 29 11 S 1S 0.02508 -0.04585 -0.05476 0.43300 -0.27299 30 1PX 0.03785 -0.04265 -0.02248 0.06919 -0.01211 31 1PY 0.01151 -0.04630 -0.02537 0.05970 -0.01002 32 1PZ 0.04653 -0.05090 -0.05049 0.02528 -0.00468 33 1D 0 0.01047 -0.00238 -0.00744 0.00746 -0.00452 34 1D+1 0.00615 -0.00790 -0.00493 0.00966 -0.00006 35 1D-1 0.00043 0.00359 -0.00077 -0.00116 0.00547 36 1D+2 -0.00500 -0.00667 0.00552 -0.00710 0.00301 37 1D-2 0.00272 -0.00407 -0.00342 0.00549 -0.00036 38 12 O 1S -0.07195 0.02003 0.07226 -0.41305 0.28496 39 1PX 0.00230 -0.01338 -0.02865 0.20797 -0.15729 40 1PY 0.00303 -0.01240 -0.00871 0.00155 0.01401 41 1PZ 0.01904 -0.01143 -0.01744 -0.04571 0.03740 42 13 O 1S 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1PZ 1.04695 21 6 H 1S 0.83192 22 7 C 1S 1.11498 23 1PX 0.99582 24 1PY 0.96087 25 1PZ 0.96043 26 8 H 1S 0.84815 27 9 H 1S 0.82618 28 10 H 1S 0.85111 29 11 S 1S 1.86525 30 1PX 0.78982 31 1PY 0.87443 32 1PZ 0.78809 33 1D 0 0.05612 34 1D+1 0.10512 35 1D-1 0.04504 36 1D+2 0.11228 37 1D-2 0.15392 38 12 O 1S 1.87644 39 1PX 1.44882 40 1PY 1.67789 41 1PZ 1.64583 42 13 O 1S 1.88608 43 1PX 1.57525 44 1PY 1.58673 45 1PZ 1.59557 46 14 C 1S 1.12168 47 1PX 1.11914 48 1PY 1.05686 49 1PZ 1.09178 50 15 H 1S 0.83892 51 16 H 1S 0.83652 52 17 C 1S 1.12420 53 1PX 1.03311 54 1PY 1.15129 55 1PZ 1.02171 56 18 H 1S 0.84112 57 19 H 1S 0.84076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.984563 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960384 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.310127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.913149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.282532 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831922 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.032101 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848152 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826178 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851107 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.790072 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.648982 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643634 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.389469 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836523 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.330305 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841120 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840755 Mulliken charges: 1 1 C 0.015437 2 C 0.039616 3 C -0.310127 4 C 0.086851 5 C -0.282532 6 H 0.168078 7 C -0.032101 8 H 0.151848 9 H 0.173822 10 H 0.148893 11 S 1.209928 12 O -0.648982 13 O -0.643634 14 C -0.389469 15 H 0.161077 16 H 0.163477 17 C -0.330305 18 H 0.158880 19 H 0.159245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015437 2 C 0.188509 3 C -0.136305 4 C 0.086851 5 C -0.114454 7 C 0.119747 11 S 1.209928 12 O -0.648982 13 O -0.643634 14 C -0.064915 17 C -0.012180 APT charges: 1 1 C 0.015437 2 C 0.039616 3 C -0.310127 4 C 0.086851 5 C -0.282532 6 H 0.168078 7 C -0.032101 8 H 0.151848 9 H 0.173822 10 H 0.148893 11 S 1.209928 12 O -0.648982 13 O -0.643634 14 C -0.389469 15 H 0.161077 16 H 0.163477 17 C -0.330305 18 H 0.158880 19 H 0.159245 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015437 2 C 0.188509 3 C -0.136305 4 C 0.086851 5 C -0.114454 7 C 0.119747 11 S 1.209928 12 O -0.648982 13 O -0.643634 14 C -0.064915 17 C -0.012180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6938 Y= 0.6768 Z= 0.8460 Tot= 2.9035 N-N= 3.470959070730D+02 E-N=-6.224098459624D+02 KE=-3.448393503413D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172090 -0.938072 2 O -1.107355 -1.049961 3 O -1.071927 -0.896832 4 O -1.021665 -1.023334 5 O -0.998917 -1.005121 6 O -0.908164 -0.911572 7 O -0.851815 -0.860261 8 O -0.776901 -0.777438 9 O -0.740822 -0.659280 10 O -0.721309 -0.691602 11 O -0.638557 -0.629616 12 O -0.613799 -0.580053 13 O -0.604260 -0.611531 14 O -0.579274 -0.488739 15 O -0.542702 -0.477299 16 O -0.539832 -0.412108 17 O -0.531978 -0.500823 18 O -0.521554 -0.418061 19 O -0.516733 -0.529208 20 O -0.496082 -0.483346 21 O -0.471205 -0.398911 22 O -0.458736 -0.448517 23 O -0.440290 -0.422200 24 O -0.433729 -0.343489 25 O -0.425210 -0.325517 26 O -0.407267 -0.375231 27 O -0.387279 -0.358023 28 O -0.345989 -0.302451 29 O -0.316634 -0.323371 30 V -0.041128 -0.291460 31 V -0.007827 -0.188845 32 V 0.019490 -0.174381 33 V 0.025931 -0.262604 34 V 0.046225 -0.173112 35 V 0.080591 -0.232003 36 V 0.101717 -0.050240 37 V 0.128831 -0.219054 38 V 0.131512 -0.222772 39 V 0.145439 -0.240256 40 V 0.157298 -0.189895 41 V 0.168349 -0.212559 42 V 0.183389 -0.235387 43 V 0.190507 -0.224941 44 V 0.199415 -0.188971 45 V 0.204293 -0.237186 46 V 0.208219 -0.238426 47 V 0.209690 -0.231085 48 V 0.212808 -0.224448 49 V 0.217663 -0.233239 50 V 0.218819 -0.246756 51 V 0.221319 -0.243788 52 V 0.230910 -0.247821 53 V 0.283677 -0.073021 54 V 0.292547 -0.126460 55 V 0.298989 -0.100299 56 V 0.302827 -0.109804 57 V 0.335154 -0.043258 Total kinetic energy from orbitals=-3.448393503413D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.118 -13.575 93.692 -28.707 3.163 65.274 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004419 0.000015555 -0.000011877 2 6 0.002499848 -0.001389241 0.002178865 3 6 0.008701918 0.002508421 0.014734859 4 6 0.000004833 -0.000007964 -0.000003840 5 6 -0.000002714 0.000018529 0.000031486 6 1 0.000008293 -0.000013656 0.000003073 7 6 0.000020837 -0.000037166 -0.000011782 8 1 -0.000009410 0.000008482 0.000003713 9 1 0.000006046 -0.000010388 -0.000000848 10 1 -0.000012776 0.000017104 0.000007464 11 16 -0.008779184 -0.002506868 -0.014727392 12 8 0.000051696 0.000012847 0.000002433 13 8 -0.002486136 0.001382347 -0.002211944 14 6 0.000001690 0.000004998 0.000004024 15 1 0.000001854 -0.000002921 -0.000002224 16 1 0.000000499 0.000000024 -0.000001398 17 6 -0.000002965 -0.000001443 0.000005123 18 1 0.000000945 -0.000002010 0.000001837 19 1 -0.000000856 0.000003349 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.014734859 RMS 0.003312139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015706713 RMS 0.001659166 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00905 0.00174 0.00459 0.00972 0.01110 Eigenvalues --- 0.01590 0.01635 0.01765 0.01817 0.01933 Eigenvalues --- 0.02056 0.02395 0.02480 0.02928 0.04285 Eigenvalues --- 0.04391 0.04446 0.04790 0.05706 0.06106 Eigenvalues --- 0.06914 0.07597 0.08524 0.08587 0.09841 Eigenvalues --- 0.10389 0.10671 0.10701 0.10815 0.12887 Eigenvalues --- 0.14761 0.15131 0.17152 0.25862 0.26047 Eigenvalues --- 0.26732 0.26842 0.26936 0.27594 0.27933 Eigenvalues --- 0.28047 0.33455 0.35153 0.36747 0.39131 Eigenvalues --- 0.44755 0.50473 0.54580 0.61348 0.75548 Eigenvalues --- 0.76441 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D30 1 0.74493 0.32186 -0.18981 0.18619 0.17433 D24 D4 D15 D25 D31 1 -0.16419 0.16259 -0.14879 -0.13803 0.13786 RFO step: Lambda0=4.878152218D-03 Lambda=-4.96210882D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03667247 RMS(Int)= 0.00673972 Iteration 2 RMS(Cart)= 0.00688540 RMS(Int)= 0.00034085 Iteration 3 RMS(Cart)= 0.00002113 RMS(Int)= 0.00034021 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79761 0.00016 0.00000 0.00628 0.00624 2.80386 R2 2.81107 0.00027 0.00000 0.00039 0.00042 2.81149 R3 2.53529 -0.00001 0.00000 -0.00130 -0.00130 2.53399 R4 2.58410 0.00027 0.00000 0.01659 0.01680 2.60091 R5 2.06183 -0.00002 0.00000 -0.00076 -0.00076 2.06107 R6 4.15740 0.00482 0.00000 -0.27234 -0.27263 3.88477 R7 2.80411 0.00005 0.00000 -0.00349 -0.00342 2.80069 R8 2.60764 0.00000 0.00000 0.00924 0.00939 2.61703 R9 2.07231 -0.00001 0.00000 -0.00378 -0.00378 2.06852 R10 4.15740 0.01571 0.00000 0.05897 0.05901 4.21641 R11 2.53372 0.00000 0.00000 -0.00012 -0.00012 2.53360 R12 2.05541 0.00001 0.00000 -0.00151 -0.00151 2.05390 R13 2.70199 0.00026 0.00000 -0.01635 -0.01597 2.68602 R14 2.06266 0.00001 0.00000 0.00036 0.00036 2.06301 R15 2.70440 -0.00005 0.00000 0.00074 0.00074 2.70514 R16 2.74181 -0.00041 0.00000 0.01693 0.01650 2.75831 R17 2.04007 0.00000 0.00000 -0.00016 -0.00016 2.03992 R18 2.04104 0.00000 0.00000 -0.00056 -0.00056 2.04047 R19 2.04219 0.00000 0.00000 0.00039 0.00039 2.04259 R20 2.04258 0.00000 0.00000 0.00000 0.00000 2.04258 A1 2.02530 0.00015 0.00000 -0.00631 -0.00676 2.01854 A2 2.10380 -0.00007 0.00000 0.00111 0.00133 2.10513 A3 2.15405 -0.00008 0.00000 0.00523 0.00544 2.15950 A4 2.12281 -0.00041 0.00000 -0.01312 -0.01500 2.10781 A5 2.03648 0.00019 0.00000 0.00546 0.00567 2.04215 A6 1.48317 0.00075 0.00000 0.04559 0.04623 1.52941 A7 2.11671 0.00016 0.00000 0.00156 0.00191 2.11862 A8 1.60944 0.00071 0.00000 0.05142 0.05208 1.66153 A9 1.73101 -0.00112 0.00000 -0.05258 -0.05296 1.67805 A10 2.09390 -0.00004 0.00000 -0.00600 -0.00656 2.08734 A11 2.02573 0.00006 0.00000 0.00200 0.00205 2.02778 A12 1.62437 -0.00042 0.00000 -0.00165 -0.00131 1.62306 A13 2.09136 0.00009 0.00000 -0.00141 -0.00108 2.09027 A14 1.65753 -0.00030 0.00000 -0.00496 -0.00486 1.65268 A15 1.78654 0.00044 0.00000 0.01992 0.01954 1.80607 A16 2.01450 0.00010 0.00000 -0.00404 -0.00435 2.01015 A17 2.15742 -0.00005 0.00000 -0.00030 -0.00015 2.15727 A18 2.11111 -0.00005 0.00000 0.00437 0.00453 2.11564 A19 2.12123 -0.00019 0.00000 -0.00362 -0.00350 2.11773 A20 2.07746 0.00026 0.00000 -0.00883 -0.00923 2.06823 A21 2.07573 -0.00005 0.00000 0.01013 0.01027 2.08599 A22 2.08831 -0.00001 0.00000 -0.00140 -0.00182 2.08649 A23 2.11219 0.00004 0.00000 -0.00492 -0.00473 2.10745 A24 2.07397 -0.00002 0.00000 0.00530 0.00552 2.07949 A25 1.81795 0.00081 0.00000 -0.00505 -0.00527 1.81268 A26 1.73750 -0.00226 0.00000 -0.02726 -0.02756 1.70994 A27 2.24928 0.00054 0.00000 -0.00707 -0.00768 2.24160 A28 2.01615 0.00133 0.00000 0.03909 0.03867 2.05482 A29 2.15656 0.00000 0.00000 -0.00118 -0.00118 2.15539 A30 2.15690 0.00000 0.00000 0.00069 0.00069 2.15759 A31 1.96966 0.00000 0.00000 0.00048 0.00048 1.97014 A32 2.15809 0.00000 0.00000 -0.00107 -0.00107 2.15702 A33 2.15258 0.00000 0.00000 0.00076 0.00076 2.15334 A34 1.97250 0.00000 0.00000 0.00032 0.00032 1.97282 D1 -0.33259 -0.00011 0.00000 -0.08880 -0.08843 -0.42102 D2 2.93595 0.00034 0.00000 -0.03528 -0.03510 2.90085 D3 1.22965 0.00122 0.00000 0.00111 0.00109 1.23074 D4 2.80001 -0.00028 0.00000 -0.08584 -0.08557 2.71444 D5 -0.21464 0.00017 0.00000 -0.03232 -0.03224 -0.24688 D6 -1.92093 0.00105 0.00000 0.00406 0.00395 -1.91698 D7 -0.07544 0.00023 0.00000 0.03232 0.03237 -0.04307 D8 3.04753 0.00015 0.00000 0.03423 0.03414 3.08167 D9 3.07543 0.00041 0.00000 0.02930 0.02944 3.10487 D10 -0.08479 0.00032 0.00000 0.03121 0.03121 -0.05358 D11 -3.12621 0.00009 0.00000 0.00216 0.00221 -3.12400 D12 0.02017 0.00009 0.00000 -0.00162 -0.00157 0.01860 D13 0.00571 -0.00009 0.00000 0.00528 0.00524 0.01095 D14 -3.13110 -0.00009 0.00000 0.00150 0.00146 -3.12964 D15 -2.91700 0.00035 0.00000 0.06398 0.06375 -2.85325 D16 0.36810 0.00012 0.00000 0.08199 0.08156 0.44966 D17 0.09184 -0.00012 0.00000 0.00822 0.00826 0.10009 D18 -2.90625 -0.00035 0.00000 0.02623 0.02606 -2.88018 D19 1.87451 -0.00097 0.00000 -0.02130 -0.02118 1.85332 D20 -1.12358 -0.00120 0.00000 -0.00329 -0.00337 -1.12695 D21 -1.19580 0.00025 0.00000 -0.00002 -0.00145 -1.19725 D22 0.92586 -0.00022 0.00000 -0.01767 -0.01671 0.90915 D23 3.05830 -0.00007 0.00000 -0.01275 -0.01290 3.04540 D24 0.46087 -0.00026 0.00000 0.02814 0.02805 0.48892 D25 -2.66264 -0.00018 0.00000 0.02634 0.02638 -2.63626 D26 -3.08025 0.00005 0.00000 0.01364 0.01347 -3.06678 D27 0.07943 0.00013 0.00000 0.01184 0.01180 0.09123 D28 -1.24137 0.00034 0.00000 0.03566 0.03527 -1.20610 D29 1.91831 0.00043 0.00000 0.03385 0.03360 1.95191 D30 -0.45386 0.00027 0.00000 -0.03916 -0.03909 -0.49295 D31 2.83091 0.00018 0.00000 -0.03126 -0.03139 2.79951 D32 3.10227 -0.00005 0.00000 -0.02484 -0.02463 3.07764 D33 0.10386 -0.00014 0.00000 -0.01694 -0.01694 0.08692 D34 1.22937 -0.00041 0.00000 -0.04492 -0.04442 1.18494 D35 -1.76905 -0.00050 0.00000 -0.03702 -0.03673 -1.80578 D36 -2.91264 -0.00010 0.00000 -0.02869 -0.02873 -2.94138 D37 1.02598 0.00006 0.00000 -0.00411 -0.00417 1.02181 D38 1.26823 0.00003 0.00000 -0.02185 -0.02141 1.24682 D39 -1.07633 0.00020 0.00000 0.00273 0.00315 -1.07318 D40 -0.86134 -0.00008 0.00000 -0.02359 -0.02345 -0.88479 D41 3.07728 0.00009 0.00000 0.00099 0.00111 3.07839 D42 -3.13294 0.00005 0.00000 0.00199 0.00206 -3.13089 D43 -0.00463 0.00005 0.00000 0.00171 0.00179 -0.00284 D44 -0.01097 -0.00005 0.00000 0.00391 0.00383 -0.00713 D45 3.11735 -0.00004 0.00000 0.00364 0.00356 3.12091 D46 0.03245 -0.00022 0.00000 -0.01718 -0.01723 0.01522 D47 3.03400 -0.00013 0.00000 -0.02573 -0.02564 3.00837 D48 -2.96941 -0.00044 0.00000 0.00145 0.00135 -2.96807 D49 0.03214 -0.00035 0.00000 -0.00710 -0.00705 0.02509 D50 0.09191 -0.00023 0.00000 0.01041 0.01058 0.10249 D51 -1.95047 0.00054 0.00000 0.04881 0.04882 -1.90165 Item Value Threshold Converged? Maximum Force 0.015707 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.173332 0.001800 NO RMS Displacement 0.040161 0.001200 NO Predicted change in Energy= 8.610471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578501 -0.307773 -0.198694 2 6 0 0.813141 -1.560166 0.018596 3 6 0 -0.286122 0.717115 1.127406 4 6 0 1.003469 0.914808 0.424288 5 6 0 -0.026197 -1.693565 1.101199 6 1 0 -0.382442 -2.668512 1.423488 7 6 0 -0.583474 -0.519157 1.676118 8 1 0 -1.345848 -0.616930 2.451381 9 1 0 -0.760287 1.618193 1.529164 10 1 0 1.074321 -2.414973 -0.606424 11 16 0 -1.398321 0.346444 -0.771014 12 8 0 -2.773751 0.389757 -0.376672 13 8 0 -0.624185 -0.799172 -1.238789 14 6 0 1.596610 2.116560 0.385379 15 1 0 1.182441 3.000508 0.846220 16 1 0 2.543894 2.300330 -0.099174 17 6 0 2.715165 -0.316784 -0.910035 18 1 0 3.318324 0.563016 -1.084599 19 1 0 3.122248 -1.206577 -1.369236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483738 0.000000 3 C 2.507140 2.761131 0.000000 4 C 1.487774 2.515214 1.482060 0.000000 5 C 2.487005 1.376340 2.424794 2.884793 0.000000 6 H 3.471291 2.152109 3.399913 3.969802 1.086877 7 C 2.869449 2.404498 1.384872 2.478250 1.421382 8 H 3.958572 3.386646 2.157685 3.460436 2.173388 9 H 3.487802 3.854796 1.094616 2.196892 3.419033 10 H 2.204708 1.090670 3.829745 3.486378 2.155817 11 S 3.101131 3.024766 2.231229 2.742331 3.090234 12 O 4.411385 4.101735 2.925357 3.896743 3.751452 13 O 2.484974 2.055733 2.830599 2.890123 2.575475 14 C 2.493764 3.777124 2.460433 1.340724 4.202732 15 H 3.491909 4.649848 2.729400 2.135463 4.853879 16 H 2.782821 4.232352 3.466996 2.136959 4.898720 17 C 1.340931 2.454801 3.771981 2.495424 3.668195 18 H 2.137777 3.464229 4.231873 2.785508 4.588649 19 H 2.135690 2.717182 4.642284 3.493741 4.031490 6 7 8 9 10 6 H 0.000000 7 C 2.173468 0.000000 8 H 2.488715 1.091699 0.000000 9 H 4.304622 2.149680 2.487799 0.000000 10 H 2.511371 3.398883 4.294223 4.918633 0.000000 11 S 3.864946 2.720605 3.363729 2.704672 3.710320 12 O 4.279246 3.136460 3.324186 3.032376 4.767280 13 O 3.261992 2.928608 3.764487 3.677464 2.428090 14 C 5.281215 3.655924 4.516458 2.666754 4.668111 15 H 5.909304 4.024329 4.696237 2.480201 5.607968 16 H 5.964171 4.569639 5.490522 3.746252 4.964981 17 C 4.535540 4.196447 5.280250 4.666112 2.680848 18 H 5.516244 4.900682 5.970757 4.957845 3.759339 19 H 4.713747 4.845524 5.908357 5.608398 2.497221 11 12 13 14 15 11 S 0.000000 12 O 1.431499 0.000000 13 O 1.459635 2.603350 0.000000 14 C 3.666084 4.760528 4.008909 0.000000 15 H 4.039781 4.895195 4.695607 1.079478 0.000000 16 H 4.450853 5.657264 4.576282 1.079773 1.799326 17 C 4.168929 5.559845 3.389991 2.974967 4.054393 18 H 4.732017 6.135516 4.174052 2.745657 3.772456 19 H 4.817187 6.188398 3.770777 4.055796 5.135237 16 17 18 19 16 H 0.000000 17 C 2.745199 0.000000 18 H 2.142210 1.080890 0.000000 19 H 3.774380 1.080885 1.803032 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 1.564142 -0.367962 -0.180521 2 6 0 0.752200 -1.574424 0.113888 3 6 0 -0.252440 0.806143 1.087256 4 6 0 1.040046 0.911141 0.369652 5 6 0 -0.085869 -1.610052 1.205073 6 1 0 -0.477742 -2.549376 1.586398 7 6 0 -0.594339 -0.382566 1.710109 8 1 0 -1.355769 -0.404054 2.492138 9 1 0 -0.689332 1.747398 1.435606 10 1 0 0.976862 -2.474626 -0.459458 11 16 0 -1.388232 0.365919 -0.782119 12 8 0 -2.758842 0.486154 -0.386946 13 8 0 -0.661385 -0.834853 -1.182587 14 6 0 1.678899 2.084463 0.256860 15 1 0 1.301611 3.009839 0.665035 16 1 0 2.629968 2.201957 -0.240707 17 6 0 2.695799 -0.463694 -0.893460 18 1 0 3.331516 0.379984 -1.122358 19 1 0 3.065789 -1.394527 -1.299625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5532841 0.9425254 0.8614174 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6864768136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999320 0.033645 -0.000652 0.015067 Ang= 4.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694668262804E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735452 0.000438939 -0.000124092 2 6 0.001559469 -0.000406034 -0.000564611 3 6 0.005400629 0.002449255 0.008393583 4 6 -0.000277631 -0.000039286 -0.000298392 5 6 -0.001716403 0.000502670 0.001926583 6 1 0.000082325 0.000062183 0.000129506 7 6 -0.000160187 -0.001804003 -0.000596747 8 1 0.000088266 -0.000042797 0.000026012 9 1 -0.000162242 -0.000018188 -0.000235094 10 1 0.000434298 -0.000352404 0.000202892 11 16 -0.005637597 -0.000111026 -0.006906074 12 8 0.000033575 0.000141925 0.000074455 13 8 -0.000349374 -0.000824332 -0.002075670 14 6 -0.000007783 0.000008775 -0.000141468 15 1 0.000000472 -0.000016738 -0.000002521 16 1 -0.000016286 0.000001857 -0.000000382 17 6 -0.000002013 -0.000000604 0.000192286 18 1 -0.000011894 0.000006361 -0.000015016 19 1 0.000006924 0.000003448 0.000014751 ------------------------------------------------------------------- Cartesian Forces: Max 0.008393583 RMS 0.001897155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008156492 RMS 0.000924681 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01351 0.00185 0.00459 0.00976 0.01144 Eigenvalues --- 0.01616 0.01629 0.01773 0.01843 0.01933 Eigenvalues --- 0.02076 0.02396 0.02477 0.02954 0.04292 Eigenvalues --- 0.04392 0.04447 0.04798 0.05702 0.06108 Eigenvalues --- 0.06969 0.07586 0.08524 0.08587 0.09833 Eigenvalues --- 0.10384 0.10669 0.10701 0.10814 0.12862 Eigenvalues --- 0.14755 0.15122 0.17151 0.25861 0.26046 Eigenvalues --- 0.26731 0.26842 0.26936 0.27592 0.27933 Eigenvalues --- 0.28047 0.33443 0.35130 0.36690 0.39118 Eigenvalues --- 0.44749 0.50472 0.54561 0.61284 0.75548 Eigenvalues --- 0.76440 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D30 1 -0.75017 -0.32486 0.18862 -0.18825 -0.16525 D4 D15 D24 D31 D25 1 -0.16470 0.15570 0.15198 -0.13692 0.12625 RFO step: Lambda0=1.186822645D-03 Lambda=-1.55707700D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04674056 RMS(Int)= 0.00617077 Iteration 2 RMS(Cart)= 0.00648731 RMS(Int)= 0.00041580 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00041540 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80386 0.00070 0.00000 0.00833 0.00815 2.81201 R2 2.81149 0.00024 0.00000 0.00008 -0.00001 2.81147 R3 2.53399 -0.00011 0.00000 -0.00170 -0.00170 2.53229 R4 2.60091 0.00208 0.00000 0.02344 0.02365 2.62456 R5 2.06107 0.00026 0.00000 0.00044 0.00044 2.06151 R6 3.88477 0.00259 0.00000 -0.26568 -0.26598 3.61879 R7 2.80069 0.00018 0.00000 -0.00525 -0.00516 2.79553 R8 2.61703 0.00102 0.00000 0.01162 0.01195 2.62898 R9 2.06852 -0.00003 0.00000 -0.00482 -0.00482 2.06370 R10 4.21641 0.00816 0.00000 0.07928 0.07929 4.29570 R11 2.53360 -0.00001 0.00000 0.00060 0.00060 2.53420 R12 2.05390 -0.00004 0.00000 -0.00221 -0.00221 2.05169 R13 2.68602 -0.00092 0.00000 -0.02166 -0.02109 2.66493 R14 2.06301 -0.00004 0.00000 0.00054 0.00054 2.06355 R15 2.70514 -0.00001 0.00000 -0.00006 -0.00006 2.70509 R16 2.75831 0.00170 0.00000 0.02416 0.02366 2.78197 R17 2.03992 -0.00001 0.00000 -0.00023 -0.00023 2.03969 R18 2.04047 -0.00001 0.00000 -0.00072 -0.00072 2.03975 R19 2.04259 0.00000 0.00000 0.00062 0.00062 2.04320 R20 2.04258 -0.00001 0.00000 -0.00003 -0.00003 2.04255 A1 2.01854 -0.00004 0.00000 -0.00707 -0.00796 2.01058 A2 2.10513 0.00007 0.00000 0.00043 0.00087 2.10601 A3 2.15950 -0.00004 0.00000 0.00662 0.00706 2.16656 A4 2.10781 -0.00039 0.00000 -0.01888 -0.02151 2.08630 A5 2.04215 0.00018 0.00000 0.00598 0.00567 2.04783 A6 1.52941 0.00057 0.00000 0.05702 0.05778 1.58719 A7 2.11862 0.00012 0.00000 -0.00044 -0.00063 2.11799 A8 1.66153 0.00033 0.00000 0.04767 0.04842 1.70994 A9 1.67805 -0.00048 0.00000 -0.03273 -0.03315 1.64490 A10 2.08734 0.00002 0.00000 0.00136 0.00062 2.08797 A11 2.02778 0.00004 0.00000 0.00415 0.00432 2.03210 A12 1.62306 -0.00016 0.00000 -0.01378 -0.01347 1.60959 A13 2.09027 0.00009 0.00000 0.00051 0.00089 2.09116 A14 1.65268 -0.00021 0.00000 -0.01612 -0.01590 1.63678 A15 1.80607 0.00001 0.00000 0.01551 0.01510 1.82118 A16 2.01015 0.00027 0.00000 -0.00193 -0.00258 2.00757 A17 2.15727 -0.00020 0.00000 -0.00224 -0.00192 2.15535 A18 2.11564 -0.00007 0.00000 0.00426 0.00457 2.12021 A19 2.11773 -0.00001 0.00000 -0.00407 -0.00396 2.11377 A20 2.06823 0.00008 0.00000 -0.00997 -0.01026 2.05796 A21 2.08599 -0.00004 0.00000 0.01278 0.01295 2.09894 A22 2.08649 0.00019 0.00000 0.00101 0.00084 2.08733 A23 2.10745 0.00000 0.00000 -0.00655 -0.00646 2.10099 A24 2.07949 -0.00015 0.00000 0.00611 0.00621 2.08570 A25 1.81268 0.00028 0.00000 -0.00857 -0.00870 1.80399 A26 1.70994 -0.00116 0.00000 -0.02739 -0.02778 1.68216 A27 2.24160 0.00042 0.00000 -0.00492 -0.00556 2.23604 A28 2.05482 0.00030 0.00000 0.03431 0.03385 2.08867 A29 2.15539 -0.00001 0.00000 -0.00149 -0.00149 2.15389 A30 2.15759 0.00001 0.00000 0.00103 0.00103 2.15862 A31 1.97014 0.00000 0.00000 0.00047 0.00047 1.97061 A32 2.15702 -0.00001 0.00000 -0.00127 -0.00127 2.15575 A33 2.15334 0.00000 0.00000 0.00114 0.00114 2.15448 A34 1.97282 0.00000 0.00000 0.00013 0.00013 1.97295 D1 -0.42102 -0.00005 0.00000 -0.11301 -0.11249 -0.53352 D2 2.90085 0.00043 0.00000 -0.03150 -0.03128 2.86957 D3 1.23074 0.00067 0.00000 -0.02379 -0.02393 1.20682 D4 2.71444 -0.00019 0.00000 -0.11593 -0.11551 2.59893 D5 -0.24688 0.00029 0.00000 -0.03441 -0.03430 -0.28117 D6 -1.91698 0.00053 0.00000 -0.02671 -0.02694 -1.94392 D7 -0.04307 0.00032 0.00000 0.07917 0.07920 0.03614 D8 3.08167 0.00017 0.00000 0.08510 0.08498 -3.11654 D9 3.10487 0.00047 0.00000 0.08221 0.08236 -3.09595 D10 -0.05358 0.00031 0.00000 0.08814 0.08813 0.03456 D11 -3.12400 0.00006 0.00000 0.00687 0.00694 -3.11706 D12 0.01860 0.00006 0.00000 0.00240 0.00248 0.02107 D13 0.01095 -0.00009 0.00000 0.00366 0.00359 0.01453 D14 -3.12964 -0.00009 0.00000 -0.00080 -0.00088 -3.13052 D15 -2.85325 0.00029 0.00000 0.07450 0.07406 -2.77919 D16 0.44966 0.00001 0.00000 0.08232 0.08168 0.53134 D17 0.10009 -0.00020 0.00000 -0.01007 -0.00997 0.09013 D18 -2.88018 -0.00048 0.00000 -0.00225 -0.00235 -2.88253 D19 1.85332 -0.00053 0.00000 -0.01871 -0.01866 1.83466 D20 -1.12695 -0.00081 0.00000 -0.01089 -0.01104 -1.13800 D21 -1.19725 0.00019 0.00000 -0.00170 -0.00306 -1.20031 D22 0.90915 -0.00015 0.00000 -0.01575 -0.01489 0.89426 D23 3.04540 -0.00004 0.00000 -0.01313 -0.01322 3.03218 D24 0.48892 -0.00040 0.00000 -0.02108 -0.02116 0.46775 D25 -2.63626 -0.00024 0.00000 -0.02679 -0.02674 -2.66300 D26 -3.06678 0.00001 0.00000 -0.00574 -0.00590 -3.07269 D27 0.09123 0.00017 0.00000 -0.01145 -0.01148 0.07975 D28 -1.20610 -0.00006 0.00000 0.00538 0.00491 -1.20119 D29 1.95191 0.00010 0.00000 -0.00034 -0.00066 1.95125 D30 -0.49295 0.00037 0.00000 -0.01285 -0.01278 -0.50573 D31 2.79951 0.00013 0.00000 -0.01775 -0.01791 2.78160 D32 3.07764 -0.00004 0.00000 -0.02962 -0.02937 3.04827 D33 0.08692 -0.00028 0.00000 -0.03452 -0.03450 0.05242 D34 1.18494 0.00006 0.00000 -0.03798 -0.03748 1.14746 D35 -1.80578 -0.00018 0.00000 -0.04288 -0.04261 -1.84839 D36 -2.94138 0.00003 0.00000 -0.02498 -0.02490 -2.96628 D37 1.02181 -0.00001 0.00000 -0.00311 -0.00311 1.01870 D38 1.24682 0.00005 0.00000 -0.02289 -0.02251 1.22431 D39 -1.07318 0.00001 0.00000 -0.00102 -0.00071 -1.07389 D40 -0.88479 0.00002 0.00000 -0.02188 -0.02173 -0.90652 D41 3.07839 -0.00002 0.00000 0.00000 0.00007 3.07846 D42 -3.13089 0.00008 0.00000 0.00291 0.00299 -3.12790 D43 -0.00284 0.00009 0.00000 0.00361 0.00369 0.00085 D44 -0.00713 -0.00008 0.00000 0.00913 0.00905 0.00191 D45 3.12091 -0.00007 0.00000 0.00983 0.00975 3.13067 D46 0.01522 -0.00021 0.00000 -0.01988 -0.02004 -0.00483 D47 3.00837 0.00004 0.00000 -0.01615 -0.01605 2.99232 D48 -2.96807 -0.00048 0.00000 -0.01065 -0.01091 -2.97898 D49 0.02509 -0.00023 0.00000 -0.00693 -0.00692 0.01816 D50 0.10249 -0.00014 0.00000 0.01375 0.01392 0.11641 D51 -1.90165 0.00034 0.00000 0.05386 0.05393 -1.84772 Item Value Threshold Converged? Maximum Force 0.008156 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.187646 0.001800 NO RMS Displacement 0.048576 0.001200 NO Predicted change in Energy=-2.095693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570114 -0.295465 -0.205844 2 6 0 0.750196 -1.527242 -0.048496 3 6 0 -0.271312 0.725807 1.146952 4 6 0 1.001321 0.928334 0.420451 5 6 0 -0.040659 -1.683472 1.082461 6 1 0 -0.379292 -2.665279 1.398924 7 6 0 -0.563373 -0.522122 1.688064 8 1 0 -1.298765 -0.618092 2.489572 9 1 0 -0.743597 1.620209 1.558769 10 1 0 0.985322 -2.371780 -0.697760 11 16 0 -1.409492 0.324020 -0.779313 12 8 0 -2.778421 0.324064 -0.360818 13 8 0 -0.592888 -0.820322 -1.216203 14 6 0 1.586844 2.133075 0.356047 15 1 0 1.179213 3.017606 0.821294 16 1 0 2.519081 2.318954 -0.155288 17 6 0 2.737570 -0.330839 -0.862714 18 1 0 3.379943 0.530182 -0.985302 19 1 0 3.135684 -1.224518 -1.322193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488052 0.000000 3 C 2.502780 2.747509 0.000000 4 C 1.487768 2.512534 1.479330 0.000000 5 C 2.486139 1.388857 2.421154 2.888860 0.000000 6 H 3.462872 2.160068 3.402148 3.972097 1.085709 7 C 2.861823 2.398201 1.391197 2.481720 1.410219 8 H 3.949661 3.386234 2.159711 3.458770 2.167447 9 H 3.483809 3.836817 1.092063 2.195267 3.411056 10 H 2.212475 1.090904 3.818002 3.484451 2.166931 11 S 3.096882 2.936923 2.273187 2.759827 3.061035 12 O 4.395178 3.997001 2.953026 3.906658 3.688984 13 O 2.444356 1.914981 2.842257 2.877140 2.516713 14 C 2.492751 3.776448 2.461438 1.341039 4.212182 15 H 3.490596 4.647175 2.731743 2.134802 4.863789 16 H 2.781777 4.234807 3.467022 2.137498 4.909553 17 C 1.340031 2.458453 3.769434 2.499318 3.651285 18 H 2.136522 3.467877 4.232781 2.791506 4.569073 19 H 2.135505 2.721121 4.637679 3.496724 4.010257 6 7 8 9 10 6 H 0.000000 7 C 2.170393 0.000000 8 H 2.495179 1.091983 0.000000 9 H 4.303914 2.153783 2.486885 0.000000 10 H 2.518808 3.392911 4.295527 4.900720 0.000000 11 S 3.839523 2.742229 3.403740 2.755022 3.606816 12 O 4.217663 3.133750 3.346904 3.083070 4.641860 13 O 3.207550 2.919685 3.777821 3.698564 2.273005 14 C 5.289374 3.667121 4.521901 2.672176 4.665410 15 H 5.920961 4.039502 4.705511 2.488732 5.602732 16 H 5.971492 4.579431 5.495223 3.751174 4.964845 17 C 4.503271 4.176037 5.254744 4.667836 2.695000 18 H 5.479722 4.878931 5.939999 4.966290 3.773364 19 H 4.672829 4.820584 5.878915 5.607248 2.515986 11 12 13 14 15 11 S 0.000000 12 O 1.431470 0.000000 13 O 1.472153 2.611103 0.000000 14 C 3.679639 4.779326 3.993213 0.000000 15 H 4.064325 4.931068 4.692700 1.079358 0.000000 16 H 4.450040 5.664394 4.545871 1.079389 1.799187 17 C 4.199277 5.577362 3.384745 2.980004 4.059119 18 H 4.798294 6.193377 4.202447 2.753849 3.780777 19 H 4.832319 6.188618 3.751913 4.060643 5.139838 16 17 18 19 16 H 0.000000 17 C 2.751289 0.000000 18 H 2.151676 1.081216 0.000000 19 H 3.781278 1.080869 1.803366 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 1.549388 -0.395459 -0.171426 2 6 0 0.653416 -1.551030 0.104596 3 6 0 -0.215167 0.868247 1.074887 4 6 0 1.063555 0.917288 0.332673 5 6 0 -0.139210 -1.545726 1.245051 6 1 0 -0.537999 -2.468440 1.655332 7 6 0 -0.583168 -0.299967 1.734647 8 1 0 -1.318513 -0.270342 2.541379 9 1 0 -0.626972 1.826828 1.397592 10 1 0 0.830354 -2.467926 -0.459380 11 16 0 -1.387864 0.355211 -0.803665 12 8 0 -2.751540 0.483645 -0.387734 13 8 0 -0.648553 -0.876125 -1.126878 14 6 0 1.724427 2.070057 0.151685 15 1 0 1.376824 3.019875 0.528554 16 1 0 2.663642 2.145273 -0.374907 17 6 0 2.708363 -0.569201 -0.821252 18 1 0 3.403682 0.232889 -1.026705 19 1 0 3.045919 -1.526935 -1.191496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5661694 0.9450412 0.8626635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2192569240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.020303 0.000193 0.009822 Ang= 2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.640947150634E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002007855 0.000789129 -0.000095667 2 6 -0.001557967 0.001525318 -0.006427161 3 6 0.000074939 0.001716161 -0.001688654 4 6 -0.000037943 0.000189853 0.000455661 5 6 -0.003756275 0.001005370 0.004880949 6 1 0.000303114 0.000076966 0.000282271 7 6 0.000083723 -0.003802824 -0.000201240 8 1 0.000238788 -0.000004389 0.000091581 9 1 0.000062690 -0.000036370 0.000141311 10 1 0.001373960 -0.001140269 0.000620343 11 16 -0.002299756 0.004091427 0.002477218 12 8 -0.000101253 0.000105031 0.000053258 13 8 0.003837340 -0.004551533 -0.000638875 14 6 -0.000008965 -0.000052796 -0.000281970 15 1 0.000016083 -0.000038295 0.000011196 16 1 -0.000052150 -0.000007957 -0.000002021 17 6 -0.000145770 0.000119311 0.000326192 18 1 -0.000051380 0.000014918 -0.000051162 19 1 0.000012966 0.000000948 0.000046772 ------------------------------------------------------------------- Cartesian Forces: Max 0.006427161 RMS 0.001768848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936210 RMS 0.000823404 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02300 0.00295 0.00459 0.00980 0.01164 Eigenvalues --- 0.01579 0.01637 0.01780 0.01896 0.01938 Eigenvalues --- 0.02143 0.02397 0.02471 0.02986 0.04304 Eigenvalues --- 0.04393 0.04450 0.04818 0.05692 0.06110 Eigenvalues --- 0.07060 0.07532 0.08524 0.08586 0.09805 Eigenvalues --- 0.10375 0.10667 0.10701 0.10814 0.12792 Eigenvalues --- 0.14713 0.15090 0.17149 0.25855 0.26043 Eigenvalues --- 0.26728 0.26842 0.26936 0.27587 0.27933 Eigenvalues --- 0.28047 0.33409 0.35052 0.36557 0.39073 Eigenvalues --- 0.44732 0.50470 0.54504 0.61106 0.75542 Eigenvalues --- 0.76435 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D16 D4 1 -0.76339 -0.30669 -0.19797 0.18361 -0.18009 D15 D30 D31 D24 R16 1 0.16553 -0.13970 -0.12563 0.11251 0.11011 RFO step: Lambda0=4.449699393D-04 Lambda=-3.07204977D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02188629 RMS(Int)= 0.00021863 Iteration 2 RMS(Cart)= 0.00029359 RMS(Int)= 0.00007335 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81201 0.00153 0.00000 -0.00015 -0.00013 2.81188 R2 2.81147 0.00034 0.00000 0.00019 0.00018 2.81166 R3 2.53229 -0.00032 0.00000 0.00014 0.00014 2.53243 R4 2.62456 0.00483 0.00000 -0.00265 -0.00259 2.62197 R5 2.06151 0.00081 0.00000 0.00156 0.00156 2.06308 R6 3.61879 -0.00167 0.00000 0.10227 0.10227 3.72106 R7 2.79553 0.00036 0.00000 -0.00222 -0.00224 2.79329 R8 2.62898 0.00242 0.00000 -0.00620 -0.00620 2.62278 R9 2.06370 0.00000 0.00000 -0.00050 -0.00050 2.06320 R10 4.29570 -0.00100 0.00000 0.04192 0.04189 4.33759 R11 2.53420 -0.00010 0.00000 0.00070 0.00070 2.53489 R12 2.05169 -0.00008 0.00000 -0.00007 -0.00007 2.05162 R13 2.66493 -0.00219 0.00000 0.00432 0.00438 2.66931 R14 2.06355 -0.00009 0.00000 -0.00009 -0.00009 2.06346 R15 2.70509 0.00011 0.00000 -0.00287 -0.00287 2.70222 R16 2.78197 0.00494 0.00000 -0.00235 -0.00241 2.77956 R17 2.03969 -0.00003 0.00000 -0.00005 -0.00005 2.03964 R18 2.03975 -0.00005 0.00000 -0.00001 -0.00001 2.03974 R19 2.04320 -0.00001 0.00000 -0.00010 -0.00010 2.04310 R20 2.04255 -0.00002 0.00000 -0.00006 -0.00006 2.04249 A1 2.01058 -0.00028 0.00000 0.00374 0.00359 2.01416 A2 2.10601 0.00036 0.00000 -0.00121 -0.00113 2.10488 A3 2.16656 -0.00009 0.00000 -0.00257 -0.00249 2.16407 A4 2.08630 -0.00056 0.00000 0.00570 0.00546 2.09176 A5 2.04783 0.00024 0.00000 -0.00348 -0.00342 2.04440 A6 1.58719 0.00039 0.00000 -0.01101 -0.01093 1.57626 A7 2.11799 0.00009 0.00000 -0.00408 -0.00392 2.11406 A8 1.70994 0.00005 0.00000 -0.02113 -0.02104 1.68890 A9 1.64490 0.00044 0.00000 0.03938 0.03934 1.68424 A10 2.08797 0.00007 0.00000 0.00959 0.00924 2.09721 A11 2.03210 -0.00005 0.00000 0.00120 0.00106 2.03316 A12 1.60959 0.00025 0.00000 -0.01455 -0.01444 1.59515 A13 2.09116 -0.00011 0.00000 0.00172 0.00164 2.09280 A14 1.63678 0.00017 0.00000 -0.01013 -0.01006 1.62672 A15 1.82118 -0.00020 0.00000 -0.00588 -0.00593 1.81525 A16 2.00757 0.00047 0.00000 0.00443 0.00423 2.01180 A17 2.15535 -0.00042 0.00000 -0.00237 -0.00227 2.15308 A18 2.12021 -0.00005 0.00000 -0.00202 -0.00193 2.11828 A19 2.11377 0.00014 0.00000 0.00038 0.00041 2.11418 A20 2.05796 -0.00013 0.00000 0.00495 0.00479 2.06275 A21 2.09894 0.00004 0.00000 -0.00298 -0.00296 2.09598 A22 2.08733 0.00029 0.00000 0.00394 0.00372 2.09105 A23 2.10099 -0.00009 0.00000 0.00073 0.00080 2.10179 A24 2.08570 -0.00017 0.00000 -0.00304 -0.00297 2.08273 A25 1.80399 -0.00004 0.00000 -0.00045 -0.00048 1.80351 A26 1.68216 -0.00011 0.00000 0.00562 0.00554 1.68770 A27 2.23604 0.00018 0.00000 0.00877 0.00873 2.24477 A28 2.08867 -0.00054 0.00000 -0.01217 -0.01216 2.07650 A29 2.15389 -0.00001 0.00000 0.00009 0.00009 2.15398 A30 2.15862 0.00000 0.00000 -0.00004 -0.00004 2.15858 A31 1.97061 0.00001 0.00000 -0.00005 -0.00005 1.97056 A32 2.15575 -0.00002 0.00000 0.00033 0.00033 2.15608 A33 2.15448 0.00001 0.00000 -0.00012 -0.00012 2.15435 A34 1.97295 0.00001 0.00000 -0.00020 -0.00020 1.97275 D1 -0.53352 -0.00016 0.00000 0.02520 0.02524 -0.50828 D2 2.86957 0.00077 0.00000 0.03354 0.03356 2.90313 D3 1.20682 0.00006 0.00000 -0.00491 -0.00486 1.20196 D4 2.59893 -0.00024 0.00000 0.02143 0.02144 2.62037 D5 -0.28117 0.00070 0.00000 0.02977 0.02977 -0.25141 D6 -1.94392 -0.00002 0.00000 -0.00868 -0.00865 -1.95258 D7 0.03614 0.00029 0.00000 0.01302 0.01301 0.04915 D8 -3.11654 0.00018 0.00000 0.01665 0.01663 -3.09991 D9 -3.09595 0.00037 0.00000 0.01692 0.01694 -3.07901 D10 0.03456 0.00026 0.00000 0.02056 0.02057 0.05512 D11 -3.11706 -0.00002 0.00000 0.00123 0.00124 -3.11582 D12 0.02107 0.00000 0.00000 0.00243 0.00244 0.02351 D13 0.01453 -0.00010 0.00000 -0.00285 -0.00286 0.01167 D14 -3.13052 -0.00008 0.00000 -0.00166 -0.00167 -3.13219 D15 -2.77919 0.00049 0.00000 -0.01768 -0.01767 -2.79685 D16 0.53134 0.00015 0.00000 -0.03315 -0.03319 0.49815 D17 0.09013 -0.00047 0.00000 -0.02618 -0.02618 0.06395 D18 -2.88253 -0.00081 0.00000 -0.04165 -0.04170 -2.92423 D19 1.83466 0.00011 0.00000 0.00636 0.00637 1.84103 D20 -1.13800 -0.00023 0.00000 -0.00911 -0.00916 -1.14716 D21 -1.20031 0.00031 0.00000 0.00724 0.00714 -1.19318 D22 0.89426 -0.00018 0.00000 0.00903 0.00912 0.90337 D23 3.03218 0.00001 0.00000 0.00950 0.00940 3.04158 D24 0.46775 0.00002 0.00000 -0.04377 -0.04386 0.42389 D25 -2.66300 0.00014 0.00000 -0.04733 -0.04740 -2.71040 D26 -3.07269 -0.00023 0.00000 -0.01045 -0.01045 -3.08314 D27 0.07975 -0.00011 0.00000 -0.01400 -0.01399 0.06575 D28 -1.20119 -0.00032 0.00000 -0.02462 -0.02462 -1.22580 D29 1.95125 -0.00021 0.00000 -0.02818 -0.02816 1.92309 D30 -0.50573 -0.00006 0.00000 0.03830 0.03840 -0.46733 D31 2.78160 -0.00034 0.00000 0.02570 0.02576 2.80736 D32 3.04827 0.00019 0.00000 0.00388 0.00390 3.05217 D33 0.05242 -0.00010 0.00000 -0.00873 -0.00874 0.04368 D34 1.14746 0.00034 0.00000 0.01673 0.01678 1.16424 D35 -1.84839 0.00006 0.00000 0.00413 0.00414 -1.84425 D36 -2.96628 0.00007 0.00000 0.01833 0.01829 -2.94799 D37 1.01870 -0.00006 0.00000 0.00659 0.00659 1.02530 D38 1.22431 -0.00004 0.00000 0.01095 0.01101 1.23533 D39 -1.07389 -0.00017 0.00000 -0.00078 -0.00068 -1.07457 D40 -0.90652 0.00007 0.00000 0.01401 0.01402 -0.89250 D41 3.07846 -0.00006 0.00000 0.00228 0.00233 3.08079 D42 -3.12790 0.00008 0.00000 -0.00151 -0.00149 -3.12939 D43 0.00085 0.00008 0.00000 -0.00172 -0.00171 -0.00086 D44 0.00191 -0.00004 0.00000 0.00240 0.00238 0.00430 D45 3.13067 -0.00004 0.00000 0.00218 0.00217 3.13283 D46 -0.00483 -0.00009 0.00000 0.00066 0.00069 -0.00414 D47 2.99232 0.00020 0.00000 0.01346 0.01350 3.00581 D48 -2.97898 -0.00043 0.00000 -0.01501 -0.01500 -2.99398 D49 0.01816 -0.00014 0.00000 -0.00220 -0.00219 0.01597 D50 0.11641 -0.00007 0.00000 -0.00775 -0.00772 0.10869 D51 -1.84772 0.00000 0.00000 -0.01608 -0.01609 -1.86381 Item Value Threshold Converged? Maximum Force 0.004936 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.089107 0.001800 NO RMS Displacement 0.021905 0.001200 NO Predicted change in Energy= 7.083351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575218 -0.300583 -0.200323 2 6 0 0.765209 -1.538430 -0.039972 3 6 0 -0.257591 0.719116 1.169787 4 6 0 1.002285 0.922439 0.423942 5 6 0 -0.046911 -1.692774 1.074371 6 1 0 -0.393054 -2.673731 1.385159 7 6 0 -0.568369 -0.531191 1.685985 8 1 0 -1.309174 -0.632308 2.481789 9 1 0 -0.725437 1.612462 1.588215 10 1 0 1.029472 -2.391295 -0.668196 11 16 0 -1.415248 0.345638 -0.776747 12 8 0 -2.782148 0.371217 -0.357591 13 8 0 -0.616588 -0.801822 -1.233875 14 6 0 1.574887 2.132387 0.337185 15 1 0 1.165746 3.018064 0.798850 16 1 0 2.497370 2.321566 -0.190366 17 6 0 2.743648 -0.330064 -0.855897 18 1 0 3.380674 0.534588 -0.980334 19 1 0 3.147497 -1.222157 -1.313380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487982 0.000000 3 C 2.505230 2.757925 0.000000 4 C 1.487865 2.515412 1.478145 0.000000 5 C 2.488843 1.387488 2.422953 2.891921 0.000000 6 H 3.466941 2.159047 3.402373 3.975342 1.085671 7 C 2.864665 2.402476 1.387916 2.484501 1.412538 8 H 3.952655 3.388717 2.157202 3.463353 2.167653 9 H 3.485918 3.847225 1.091800 2.194695 3.413065 10 H 2.210842 1.091732 3.835280 3.489174 2.164041 11 S 3.113318 2.974381 2.295355 2.760220 3.074753 12 O 4.411653 4.041210 2.971078 3.903405 3.713771 13 O 2.474567 1.969100 2.867006 2.888283 2.538961 14 C 2.491638 3.777926 2.459378 1.341408 4.219660 15 H 3.489905 4.650343 2.729221 2.135163 4.872211 16 H 2.779592 4.233505 3.465209 2.137805 4.918114 17 C 1.340103 2.457662 3.769829 2.497818 3.656519 18 H 2.136726 3.467324 4.230135 2.789113 4.575073 19 H 2.135475 2.719722 4.639965 3.495641 4.015853 6 7 8 9 10 6 H 0.000000 7 C 2.170647 0.000000 8 H 2.491843 1.091934 0.000000 9 H 4.303854 2.151622 2.485601 0.000000 10 H 2.513885 3.399302 4.299501 4.919468 0.000000 11 S 3.851663 2.747923 3.403775 2.770149 3.671409 12 O 4.244603 3.145053 3.352430 3.091425 4.717668 13 O 3.226972 2.932771 3.783459 3.715482 2.357102 14 C 5.298095 3.675249 4.534388 2.669623 4.666045 15 H 5.930442 4.048626 4.720458 2.485033 5.606422 16 H 5.982460 4.588864 5.509588 3.748688 4.959245 17 C 4.511542 4.179841 5.258980 4.667080 2.687435 18 H 5.489070 4.882631 5.944965 4.961794 3.766480 19 H 4.682380 4.825068 5.883293 5.608380 2.503832 11 12 13 14 15 11 S 0.000000 12 O 1.429952 0.000000 13 O 1.470880 2.614105 0.000000 14 C 3.657079 4.750599 3.985019 0.000000 15 H 4.035579 4.891730 4.679767 1.079331 0.000000 16 H 4.422297 5.630731 4.532240 1.079385 1.799133 17 C 4.214173 5.592363 3.414178 2.975418 4.054371 18 H 4.803958 6.196359 4.222366 2.747669 3.773467 19 H 4.854337 6.213941 3.788316 4.055913 5.135010 16 17 18 19 16 H 0.000000 17 C 2.744945 0.000000 18 H 2.144193 1.081161 0.000000 19 H 3.773830 1.080840 1.803176 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 1.562512 -0.374256 -0.179187 2 6 0 0.696963 -1.559407 0.066437 3 6 0 -0.213020 0.819569 1.124056 4 6 0 1.050536 0.913337 0.362777 5 6 0 -0.114900 -1.600475 1.190855 6 1 0 -0.504306 -2.541118 1.567997 7 6 0 -0.578379 -0.377366 1.724198 8 1 0 -1.318403 -0.390118 2.527020 9 1 0 -0.636507 1.759857 1.482588 10 1 0 0.917736 -2.463957 -0.503587 11 16 0 -1.398116 0.370509 -0.789722 12 8 0 -2.759885 0.487911 -0.369527 13 8 0 -0.656180 -0.841069 -1.170637 14 6 0 1.678077 2.086700 0.193106 15 1 0 1.313129 3.019513 0.595133 16 1 0 2.605231 2.196774 -0.348504 17 6 0 2.724464 -0.502180 -0.834458 18 1 0 3.400135 0.321506 -1.018626 19 1 0 3.083852 -1.440861 -1.231867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564112 0.9411530 0.8584086 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6395482020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.016954 -0.000902 -0.006446 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646105615476E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594704 -0.000251127 -0.000251757 2 6 0.000304059 -0.000212031 0.002039391 3 6 0.000480232 -0.000565095 0.001447417 4 6 0.000046799 0.000055027 -0.000126880 5 6 0.001252753 -0.000635401 -0.001426146 6 1 -0.000138075 -0.000006917 -0.000107410 7 6 -0.000033403 0.001467925 0.000282586 8 1 -0.000106198 -0.000005847 -0.000058433 9 1 0.000001848 0.000108913 0.000121644 10 1 -0.000653476 0.000473036 -0.000353008 11 16 0.000263572 -0.001622590 -0.001587560 12 8 0.000015426 -0.000009619 -0.000082302 13 8 -0.000896342 0.001224021 0.000079112 14 6 -0.000014268 -0.000013407 -0.000048519 15 1 0.000005703 0.000001222 -0.000002226 16 1 -0.000003643 -0.000011599 0.000013294 17 6 0.000069677 0.000014567 0.000042512 18 1 0.000005181 -0.000013073 0.000036385 19 1 -0.000005142 0.000001996 -0.000018098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039391 RMS 0.000622427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550396 RMS 0.000295099 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03078 0.00261 0.00457 0.00979 0.01230 Eigenvalues --- 0.01521 0.01635 0.01782 0.01888 0.01943 Eigenvalues --- 0.02297 0.02393 0.02503 0.03070 0.04308 Eigenvalues --- 0.04393 0.04451 0.04826 0.05710 0.06111 Eigenvalues --- 0.07070 0.07533 0.08524 0.08586 0.09806 Eigenvalues --- 0.10386 0.10670 0.10701 0.10814 0.12822 Eigenvalues --- 0.14709 0.15095 0.17150 0.25854 0.26046 Eigenvalues --- 0.26728 0.26842 0.26936 0.27590 0.27933 Eigenvalues --- 0.28047 0.33427 0.35107 0.36672 0.39086 Eigenvalues --- 0.44737 0.50471 0.54533 0.61172 0.75541 Eigenvalues --- 0.76437 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D30 1 -0.72375 -0.38465 0.17957 -0.17318 -0.16198 D15 D24 D4 D31 D25 1 0.15908 0.15423 -0.15144 -0.14366 0.13884 RFO step: Lambda0=5.089876725D-05 Lambda=-8.59733848D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01332823 RMS(Int)= 0.00006076 Iteration 2 RMS(Cart)= 0.00009867 RMS(Int)= 0.00001868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81188 -0.00041 0.00000 0.00092 0.00091 2.81279 R2 2.81166 -0.00013 0.00000 0.00009 0.00009 2.81174 R3 2.53243 0.00003 0.00000 -0.00032 -0.00032 2.53211 R4 2.62197 -0.00133 0.00000 0.00223 0.00225 2.62422 R5 2.06308 -0.00032 0.00000 -0.00044 -0.00044 2.06264 R6 3.72106 0.00031 0.00000 -0.04814 -0.04814 3.67292 R7 2.79329 -0.00005 0.00000 -0.00043 -0.00042 2.79287 R8 2.62278 -0.00081 0.00000 0.00052 0.00053 2.62331 R9 2.06320 0.00013 0.00000 -0.00014 -0.00014 2.06306 R10 4.33759 0.00133 0.00000 0.01505 0.01504 4.35263 R11 2.53489 -0.00002 0.00000 0.00002 0.00002 2.53492 R12 2.05162 0.00002 0.00000 -0.00041 -0.00041 2.05121 R13 2.66931 0.00090 0.00000 -0.00094 -0.00091 2.66840 R14 2.06346 0.00003 0.00000 0.00001 0.00001 2.06346 R15 2.70222 -0.00004 0.00000 -0.00054 -0.00054 2.70168 R16 2.77956 -0.00155 0.00000 0.00125 0.00123 2.78079 R17 2.03964 0.00000 0.00000 -0.00006 -0.00006 2.03958 R18 2.03974 -0.00001 0.00000 -0.00013 -0.00013 2.03961 R19 2.04310 -0.00001 0.00000 0.00004 0.00004 2.04314 R20 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 A1 2.01416 0.00008 0.00000 -0.00158 -0.00164 2.01253 A2 2.10488 0.00000 0.00000 0.00063 0.00066 2.10553 A3 2.16407 -0.00008 0.00000 0.00093 0.00095 2.16502 A4 2.09176 0.00018 0.00000 -0.00299 -0.00308 2.08868 A5 2.04440 -0.00008 0.00000 0.00109 0.00114 2.04554 A6 1.57626 -0.00009 0.00000 0.01029 0.01031 1.58658 A7 2.11406 -0.00002 0.00000 0.00109 0.00113 2.11519 A8 1.68890 0.00021 0.00000 0.01024 0.01027 1.69917 A9 1.68424 -0.00042 0.00000 -0.01770 -0.01772 1.66652 A10 2.09721 0.00007 0.00000 0.00141 0.00137 2.09858 A11 2.03316 0.00000 0.00000 0.00007 0.00008 2.03324 A12 1.59515 -0.00028 0.00000 -0.00751 -0.00749 1.58766 A13 2.09280 -0.00003 0.00000 -0.00048 -0.00046 2.09234 A14 1.62672 -0.00006 0.00000 -0.00186 -0.00186 1.62486 A15 1.81525 0.00024 0.00000 0.00671 0.00669 1.82194 A16 2.01180 -0.00014 0.00000 -0.00110 -0.00113 2.01067 A17 2.15308 0.00003 0.00000 -0.00022 -0.00020 2.15287 A18 2.11828 0.00011 0.00000 0.00134 0.00136 2.11964 A19 2.11418 -0.00001 0.00000 0.00022 0.00022 2.11440 A20 2.06275 -0.00001 0.00000 -0.00220 -0.00221 2.06054 A21 2.09598 0.00000 0.00000 0.00134 0.00134 2.09732 A22 2.09105 -0.00014 0.00000 -0.00024 -0.00024 2.09081 A23 2.10179 0.00006 0.00000 -0.00033 -0.00033 2.10146 A24 2.08273 0.00006 0.00000 0.00021 0.00021 2.08294 A25 1.80351 0.00010 0.00000 0.00082 0.00083 1.80434 A26 1.68770 0.00001 0.00000 -0.00158 -0.00161 1.68609 A27 2.24477 -0.00004 0.00000 0.00115 0.00115 2.24592 A28 2.07650 0.00013 0.00000 0.00258 0.00256 2.07906 A29 2.15398 0.00001 0.00000 -0.00010 -0.00010 2.15388 A30 2.15858 -0.00001 0.00000 0.00001 0.00001 2.15858 A31 1.97056 0.00000 0.00000 0.00009 0.00009 1.97065 A32 2.15608 -0.00001 0.00000 -0.00025 -0.00025 2.15583 A33 2.15435 0.00001 0.00000 0.00018 0.00018 2.15454 A34 1.97275 0.00000 0.00000 0.00007 0.00007 1.97282 D1 -0.50828 0.00000 0.00000 -0.02269 -0.02268 -0.53096 D2 2.90313 -0.00032 0.00000 -0.01966 -0.01966 2.88347 D3 1.20196 0.00021 0.00000 -0.00514 -0.00513 1.19683 D4 2.62037 -0.00001 0.00000 -0.02471 -0.02470 2.59567 D5 -0.25141 -0.00033 0.00000 -0.02168 -0.02168 -0.27309 D6 -1.95258 0.00020 0.00000 -0.00716 -0.00715 -1.95972 D7 0.04915 -0.00001 0.00000 0.02044 0.02043 0.06958 D8 -3.09991 0.00003 0.00000 0.02434 0.02433 -3.07558 D9 -3.07901 0.00000 0.00000 0.02253 0.02254 -3.05647 D10 0.05512 0.00004 0.00000 0.02644 0.02643 0.08155 D11 -3.11582 0.00004 0.00000 0.00297 0.00297 -3.11285 D12 0.02351 0.00002 0.00000 0.00195 0.00196 0.02547 D13 0.01167 0.00002 0.00000 0.00075 0.00075 0.01242 D14 -3.13219 0.00001 0.00000 -0.00026 -0.00027 -3.13245 D15 -2.79685 -0.00015 0.00000 0.00702 0.00701 -2.78984 D16 0.49815 -0.00003 0.00000 0.01170 0.01168 0.50982 D17 0.06395 0.00018 0.00000 0.00384 0.00383 0.06779 D18 -2.92423 0.00030 0.00000 0.00851 0.00849 -2.91574 D19 1.84103 -0.00020 0.00000 -0.01046 -0.01047 1.83056 D20 -1.14716 -0.00008 0.00000 -0.00578 -0.00581 -1.15296 D21 -1.19318 -0.00017 0.00000 -0.00077 -0.00082 -1.19400 D22 0.90337 0.00002 0.00000 -0.00157 -0.00153 0.90184 D23 3.04158 -0.00005 0.00000 -0.00207 -0.00207 3.03951 D24 0.42389 -0.00004 0.00000 -0.00922 -0.00923 0.41466 D25 -2.71040 -0.00009 0.00000 -0.01304 -0.01304 -2.72344 D26 -3.08314 0.00005 0.00000 -0.00642 -0.00643 -3.08957 D27 0.06575 0.00001 0.00000 -0.01023 -0.01024 0.05552 D28 -1.22580 0.00018 0.00000 -0.00277 -0.00279 -1.22859 D29 1.92309 0.00014 0.00000 -0.00659 -0.00660 1.91649 D30 -0.46733 0.00005 0.00000 -0.00207 -0.00206 -0.46939 D31 2.80736 0.00018 0.00000 0.00099 0.00098 2.80834 D32 3.05217 -0.00006 0.00000 -0.00510 -0.00509 3.04709 D33 0.04368 0.00007 0.00000 -0.00204 -0.00205 0.04163 D34 1.16424 -0.00030 0.00000 -0.01174 -0.01171 1.15253 D35 -1.84425 -0.00017 0.00000 -0.00868 -0.00867 -1.85293 D36 -2.94799 0.00004 0.00000 0.00214 0.00214 -2.94585 D37 1.02530 0.00004 0.00000 0.00125 0.00126 1.02655 D38 1.23533 -0.00001 0.00000 0.00143 0.00144 1.23677 D39 -1.07457 -0.00001 0.00000 0.00054 0.00056 -1.07402 D40 -0.89250 -0.00001 0.00000 0.00106 0.00105 -0.89144 D41 3.08079 -0.00001 0.00000 0.00017 0.00017 3.08096 D42 -3.12939 -0.00002 0.00000 -0.00027 -0.00026 -3.12965 D43 -0.00086 -0.00003 0.00000 -0.00079 -0.00079 -0.00165 D44 0.00430 0.00002 0.00000 0.00386 0.00386 0.00815 D45 3.13283 0.00001 0.00000 0.00333 0.00333 3.13616 D46 -0.00414 0.00001 0.00000 0.00040 0.00039 -0.00375 D47 3.00581 -0.00012 0.00000 -0.00266 -0.00266 3.00316 D48 -2.99398 0.00013 0.00000 0.00512 0.00511 -2.98887 D49 0.01597 0.00000 0.00000 0.00206 0.00206 0.01803 D50 0.10869 0.00005 0.00000 0.00203 0.00204 0.11073 D51 -1.86381 -0.00007 0.00000 0.00183 0.00184 -1.86196 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.049216 0.001800 NO RMS Displacement 0.013335 0.001200 NO Predicted change in Energy=-1.780435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574115 -0.298942 -0.199831 2 6 0 0.753768 -1.532057 -0.051549 3 6 0 -0.252282 0.718716 1.178418 4 6 0 1.001681 0.924680 0.423823 5 6 0 -0.049032 -1.692920 1.070084 6 1 0 -0.397282 -2.674701 1.375110 7 6 0 -0.561621 -0.533385 1.691881 8 1 0 -1.297350 -0.636142 2.492175 9 1 0 -0.717655 1.610615 1.602453 10 1 0 1.005231 -2.378723 -0.692873 11 16 0 -1.412052 0.341931 -0.775609 12 8 0 -2.779365 0.365715 -0.358666 13 8 0 -0.609125 -0.804189 -1.230704 14 6 0 1.567930 2.136703 0.324981 15 1 0 1.159229 3.022942 0.785880 16 1 0 2.484554 2.327061 -0.212129 17 6 0 2.749671 -0.333955 -0.841909 18 1 0 3.394463 0.526610 -0.954290 19 1 0 3.152611 -1.226839 -1.298642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.504182 2.755166 0.000000 4 C 1.487910 2.514557 1.477924 0.000000 5 C 2.488063 1.388677 2.422609 2.893696 0.000000 6 H 3.465700 2.160071 3.402204 3.977133 1.085456 7 C 2.862674 2.401488 1.388197 2.485526 1.412055 8 H 3.950432 3.388257 2.157259 3.464072 2.167354 9 H 3.485233 3.844113 1.091724 2.194492 3.412304 10 H 2.211833 1.091500 3.831083 3.487047 2.165597 11 S 3.107963 2.954128 2.303314 2.757597 3.066761 12 O 4.406789 4.022299 2.978823 3.901415 3.705945 13 O 2.466680 1.943625 2.872359 2.884639 2.529263 14 C 2.491552 3.776828 2.460124 1.341419 4.223239 15 H 3.489795 4.649054 2.730551 2.135090 4.876476 16 H 2.779379 4.232517 3.465641 2.137760 4.921724 17 C 1.339933 2.458403 3.768495 2.498341 3.651744 18 H 2.136449 3.467899 4.228959 2.789814 4.569689 19 H 2.135422 2.720817 4.638352 3.496058 4.009814 6 7 8 9 10 6 H 0.000000 7 C 2.170849 0.000000 8 H 2.492726 1.091938 0.000000 9 H 4.303285 2.151530 2.485069 0.000000 10 H 2.516187 3.398139 4.299186 4.914436 0.000000 11 S 3.841279 2.752801 3.412945 2.783329 3.640339 12 O 4.233726 3.151430 3.365618 3.105867 4.686876 13 O 3.214648 2.935489 3.789687 3.724223 2.318311 14 C 5.302305 3.678691 4.538196 2.670693 4.662802 15 H 5.935744 4.053347 4.726005 2.486796 5.602536 16 H 5.986813 4.592013 5.513314 3.749686 4.956200 17 C 4.505283 4.174268 5.252220 4.666756 2.691906 18 H 5.481955 4.876106 5.936601 4.962008 3.770640 19 H 4.674076 4.818674 5.875489 5.607714 2.510983 11 12 13 14 15 11 S 0.000000 12 O 1.429668 0.000000 13 O 1.471528 2.615161 0.000000 14 C 3.648670 4.743706 3.975999 0.000000 15 H 4.029584 4.887061 4.673394 1.079298 0.000000 16 H 4.409284 5.619359 4.518082 1.079316 1.799099 17 C 4.216771 5.594041 3.413764 2.976960 4.055608 18 H 4.813379 6.204580 4.228019 2.750483 3.775729 19 H 4.854972 6.213544 3.786014 4.057188 5.136092 16 17 18 19 16 H 0.000000 17 C 2.747347 0.000000 18 H 2.149503 1.081184 0.000000 19 H 3.775846 1.080836 1.803234 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 1.559331 -0.376538 -0.178493 2 6 0 0.680124 -1.554384 0.056458 3 6 0 -0.206520 0.822641 1.130958 4 6 0 1.051577 0.913892 0.360813 5 6 0 -0.122970 -1.597842 1.188525 6 1 0 -0.517353 -2.537886 1.561343 7 6 0 -0.574122 -0.374362 1.730244 8 1 0 -1.309268 -0.385319 2.537565 9 1 0 -0.624869 1.763524 1.493706 10 1 0 0.885768 -2.454520 -0.525640 11 16 0 -1.394994 0.370465 -0.789541 12 8 0 -2.756982 0.490561 -0.371789 13 8 0 -0.652214 -0.842586 -1.166610 14 6 0 1.676254 2.086709 0.177277 15 1 0 1.314446 3.021676 0.577048 16 1 0 2.597946 2.194067 -0.373977 17 6 0 2.727912 -0.513784 -0.819590 18 1 0 3.413640 0.304016 -0.992616 19 1 0 3.083663 -1.454800 -1.214732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5573326 0.9430862 0.8598026 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7807549703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001052 0.000164 0.001107 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644217698147E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060088 -0.000011887 -0.000048880 2 6 -0.000221466 -0.000055072 0.000014842 3 6 0.000012781 -0.000108398 0.000038654 4 6 -0.000059046 0.000050739 -0.000008496 5 6 0.000113808 0.000079581 0.000017984 6 1 0.000027862 0.000009584 0.000011017 7 6 0.000079038 -0.000015233 -0.000070374 8 1 0.000003492 0.000004640 0.000002937 9 1 0.000020993 0.000021781 0.000007520 10 1 0.000039315 -0.000041328 0.000004994 11 16 -0.000179536 0.000139481 -0.000212097 12 8 0.000013068 -0.000058374 0.000037564 13 8 0.000071342 0.000026142 0.000090948 14 6 0.000037205 -0.000052280 0.000024092 15 1 0.000000712 -0.000003268 -0.000000184 16 1 -0.000007054 -0.000006670 0.000004444 17 6 -0.000002529 0.000023884 0.000078440 18 1 -0.000006564 -0.000001044 0.000005759 19 1 -0.000003509 -0.000002279 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221466 RMS 0.000065113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131680 RMS 0.000036078 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03085 0.00223 0.00485 0.00978 0.01253 Eigenvalues --- 0.01491 0.01636 0.01784 0.01884 0.01942 Eigenvalues --- 0.02296 0.02393 0.02510 0.03102 0.04304 Eigenvalues --- 0.04392 0.04451 0.04829 0.05707 0.06110 Eigenvalues --- 0.07031 0.07529 0.08524 0.08586 0.09798 Eigenvalues --- 0.10385 0.10670 0.10700 0.10814 0.12807 Eigenvalues --- 0.14690 0.15088 0.17148 0.25852 0.26046 Eigenvalues --- 0.26727 0.26842 0.26936 0.27589 0.27933 Eigenvalues --- 0.28047 0.33421 0.35098 0.36670 0.39077 Eigenvalues --- 0.44733 0.50471 0.54522 0.61166 0.75539 Eigenvalues --- 0.76435 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D30 1 -0.72385 -0.38126 0.18032 -0.17484 -0.16195 D15 D4 D24 D31 D25 1 0.15957 -0.15406 0.15324 -0.14386 0.13844 RFO step: Lambda0=1.368845625D-08 Lambda=-3.48503274D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371917 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81279 0.00002 0.00000 0.00004 0.00004 2.81283 R2 2.81174 -0.00002 0.00000 -0.00003 -0.00003 2.81171 R3 2.53211 -0.00005 0.00000 -0.00011 -0.00011 2.53200 R4 2.62422 -0.00011 0.00000 -0.00025 -0.00025 2.62397 R5 2.06264 0.00004 0.00000 0.00012 0.00012 2.06276 R6 3.67292 0.00001 0.00000 0.00224 0.00224 3.67516 R7 2.79287 -0.00004 0.00000 -0.00029 -0.00029 2.79258 R8 2.62331 -0.00007 0.00000 -0.00042 -0.00042 2.62289 R9 2.06306 0.00001 0.00000 -0.00001 -0.00001 2.06305 R10 4.35263 0.00013 0.00000 0.00428 0.00428 4.35691 R11 2.53492 -0.00005 0.00000 -0.00001 -0.00001 2.53490 R12 2.05121 -0.00001 0.00000 -0.00003 -0.00003 2.05118 R13 2.66840 -0.00008 0.00000 0.00008 0.00009 2.66848 R14 2.06346 0.00000 0.00000 0.00009 0.00009 2.06355 R15 2.70168 0.00000 0.00000 0.00000 0.00000 2.70168 R16 2.78079 0.00005 0.00000 0.00016 0.00016 2.78095 R17 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R18 2.03961 -0.00001 0.00000 -0.00004 -0.00004 2.03957 R19 2.04314 -0.00001 0.00000 -0.00001 -0.00001 2.04313 R20 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 A1 2.01253 -0.00001 0.00000 -0.00015 -0.00015 2.01238 A2 2.10553 0.00005 0.00000 0.00020 0.00020 2.10573 A3 2.16502 -0.00004 0.00000 -0.00009 -0.00009 2.16493 A4 2.08868 -0.00004 0.00000 -0.00090 -0.00090 2.08778 A5 2.04554 0.00001 0.00000 -0.00002 -0.00002 2.04553 A6 1.58658 0.00000 0.00000 -0.00014 -0.00014 1.58644 A7 2.11519 0.00001 0.00000 0.00031 0.00031 2.11550 A8 1.69917 0.00002 0.00000 0.00080 0.00080 1.69997 A9 1.66652 0.00003 0.00000 0.00148 0.00148 1.66799 A10 2.09858 -0.00004 0.00000 0.00014 0.00014 2.09871 A11 2.03324 0.00000 0.00000 -0.00025 -0.00025 2.03299 A12 1.58766 0.00003 0.00000 -0.00020 -0.00020 1.58746 A13 2.09234 0.00002 0.00000 0.00031 0.00031 2.09265 A14 1.62486 0.00004 0.00000 0.00000 0.00000 1.62486 A15 1.82194 -0.00002 0.00000 -0.00037 -0.00037 1.82157 A16 2.01067 0.00000 0.00000 0.00013 0.00012 2.01079 A17 2.15287 -0.00004 0.00000 -0.00039 -0.00038 2.15249 A18 2.11964 0.00004 0.00000 0.00026 0.00026 2.11989 A19 2.11440 -0.00001 0.00000 0.00013 0.00013 2.11453 A20 2.06054 0.00001 0.00000 -0.00007 -0.00007 2.06048 A21 2.09732 -0.00001 0.00000 -0.00005 -0.00005 2.09726 A22 2.09081 0.00003 0.00000 0.00028 0.00027 2.09109 A23 2.10146 -0.00002 0.00000 -0.00006 -0.00006 2.10141 A24 2.08294 -0.00001 0.00000 -0.00018 -0.00018 2.08276 A25 1.80434 0.00002 0.00000 -0.00039 -0.00039 1.80395 A26 1.68609 -0.00011 0.00000 -0.00235 -0.00235 1.68373 A27 2.24592 -0.00002 0.00000 -0.00121 -0.00121 2.24471 A28 2.07906 0.00009 0.00000 0.00188 0.00188 2.08094 A29 2.15388 0.00000 0.00000 0.00003 0.00003 2.15391 A30 2.15858 -0.00001 0.00000 -0.00004 -0.00004 2.15855 A31 1.97065 0.00000 0.00000 0.00001 0.00001 1.97066 A32 2.15583 -0.00001 0.00000 -0.00006 -0.00006 2.15577 A33 2.15454 0.00000 0.00000 0.00002 0.00002 2.15455 A34 1.97282 0.00001 0.00000 0.00004 0.00004 1.97286 D1 -0.53096 -0.00004 0.00000 -0.00419 -0.00419 -0.53515 D2 2.88347 0.00002 0.00000 -0.00185 -0.00185 2.88162 D3 1.19683 -0.00002 0.00000 -0.00344 -0.00344 1.19339 D4 2.59567 -0.00006 0.00000 -0.00664 -0.00664 2.58903 D5 -0.27309 0.00000 0.00000 -0.00430 -0.00430 -0.27739 D6 -1.95972 -0.00004 0.00000 -0.00589 -0.00589 -1.96562 D7 0.06958 0.00000 0.00000 0.00496 0.00496 0.07454 D8 -3.07558 -0.00003 0.00000 0.00378 0.00378 -3.07180 D9 -3.05647 0.00002 0.00000 0.00750 0.00750 -3.04897 D10 0.08155 -0.00001 0.00000 0.00632 0.00632 0.08787 D11 -3.11285 0.00001 0.00000 0.00166 0.00166 -3.11118 D12 0.02547 0.00001 0.00000 0.00182 0.00182 0.02728 D13 0.01242 -0.00001 0.00000 -0.00101 -0.00101 0.01141 D14 -3.13245 -0.00001 0.00000 -0.00085 -0.00085 -3.13331 D15 -2.78984 0.00004 0.00000 0.00176 0.00176 -2.78808 D16 0.50982 0.00005 0.00000 0.00172 0.00171 0.51154 D17 0.06779 -0.00002 0.00000 -0.00074 -0.00074 0.06704 D18 -2.91574 -0.00001 0.00000 -0.00079 -0.00079 -2.91652 D19 1.83056 0.00004 0.00000 0.00161 0.00161 1.83218 D20 -1.15296 0.00004 0.00000 0.00157 0.00157 -1.15139 D21 -1.19400 0.00001 0.00000 -0.00311 -0.00311 -1.19710 D22 0.90184 -0.00003 0.00000 -0.00396 -0.00397 0.89788 D23 3.03951 -0.00001 0.00000 -0.00317 -0.00317 3.03634 D24 0.41466 0.00003 0.00000 -0.00372 -0.00372 0.41094 D25 -2.72344 0.00005 0.00000 -0.00256 -0.00256 -2.72600 D26 -3.08957 -0.00002 0.00000 -0.00306 -0.00306 -3.09263 D27 0.05552 0.00000 0.00000 -0.00190 -0.00190 0.05362 D28 -1.22859 -0.00003 0.00000 -0.00362 -0.00362 -1.23221 D29 1.91649 -0.00001 0.00000 -0.00246 -0.00246 1.91404 D30 -0.46939 -0.00004 0.00000 0.00123 0.00123 -0.46816 D31 2.80834 -0.00004 0.00000 0.00095 0.00095 2.80929 D32 3.04709 0.00002 0.00000 0.00066 0.00066 3.04775 D33 0.04163 0.00001 0.00000 0.00038 0.00038 0.04201 D34 1.15253 0.00002 0.00000 0.00101 0.00101 1.15354 D35 -1.85293 0.00002 0.00000 0.00074 0.00073 -1.85219 D36 -2.94585 -0.00005 0.00000 -0.00470 -0.00470 -2.95055 D37 1.02655 0.00002 0.00000 -0.00223 -0.00223 1.02433 D38 1.23677 -0.00002 0.00000 -0.00482 -0.00482 1.23194 D39 -1.07402 0.00005 0.00000 -0.00235 -0.00235 -1.07637 D40 -0.89144 -0.00004 0.00000 -0.00507 -0.00507 -0.89652 D41 3.08096 0.00002 0.00000 -0.00260 -0.00260 3.07836 D42 -3.12965 0.00001 0.00000 0.00077 0.00077 -3.12889 D43 -0.00165 0.00001 0.00000 0.00106 0.00106 -0.00059 D44 0.00815 -0.00001 0.00000 -0.00049 -0.00049 0.00767 D45 3.13616 -0.00001 0.00000 -0.00020 -0.00020 3.13596 D46 -0.00375 -0.00001 0.00000 -0.00029 -0.00029 -0.00403 D47 3.00316 -0.00001 0.00000 0.00000 0.00000 3.00316 D48 -2.98887 0.00000 0.00000 -0.00035 -0.00035 -2.98922 D49 0.01803 0.00000 0.00000 -0.00006 -0.00006 0.01797 D50 0.11073 0.00000 0.00000 0.00364 0.00364 0.11437 D51 -1.86196 0.00009 0.00000 0.00690 0.00690 -1.85507 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014939 0.001800 NO RMS Displacement 0.003719 0.001200 NO Predicted change in Energy=-1.735779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574077 -0.299057 -0.200470 2 6 0 0.752335 -1.531533 -0.054406 3 6 0 -0.251217 0.718499 1.179226 4 6 0 1.001046 0.924765 0.422199 5 6 0 -0.048939 -1.693128 1.068046 6 1 0 -0.397106 -2.675007 1.372796 7 6 0 -0.560321 -0.533898 1.691505 8 1 0 -1.295044 -0.637271 2.492710 9 1 0 -0.715202 1.610295 1.604989 10 1 0 1.003477 -2.377686 -0.696640 11 16 0 -1.416337 0.344841 -0.774890 12 8 0 -2.782378 0.362464 -0.353503 13 8 0 -0.610980 -0.798860 -1.232054 14 6 0 1.566548 2.136958 0.321274 15 1 0 1.158130 3.023469 0.781862 16 1 0 2.482122 2.327220 -0.217617 17 6 0 2.752386 -0.335225 -0.837293 18 1 0 3.398681 0.524630 -0.946385 19 1 0 3.156213 -1.228354 -1.292746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488486 0.000000 3 C 2.504133 2.755288 0.000000 4 C 1.487892 2.514440 1.477768 0.000000 5 C 2.487317 1.388543 2.422648 2.893605 0.000000 6 H 3.464948 2.160012 3.402152 3.977036 1.085439 7 C 2.861883 2.401364 1.387975 2.485297 1.412100 8 H 3.949615 3.388106 2.157064 3.463957 2.167320 9 H 3.485127 3.844261 1.091721 2.194186 3.412451 10 H 2.211892 1.091564 3.831383 3.486831 2.165714 11 S 3.112416 2.956858 2.305579 2.759180 3.069122 12 O 4.409051 4.021303 2.980402 3.902844 3.703775 13 O 2.467477 1.944811 2.871599 2.882024 2.531021 14 C 2.491274 3.776494 2.460158 1.341414 4.223390 15 H 3.489580 4.648877 2.730758 2.135085 4.877008 16 H 2.778879 4.231876 3.465588 2.137717 4.921626 17 C 1.339874 2.458509 3.768065 2.498216 3.649882 18 H 2.136359 3.467936 4.228187 2.789585 4.567545 19 H 2.135373 2.721035 4.638046 3.495956 4.007787 6 7 8 9 10 6 H 0.000000 7 C 2.170843 0.000000 8 H 2.492562 1.091985 0.000000 9 H 4.303360 2.151520 2.485119 0.000000 10 H 2.516465 3.398272 4.299325 4.914809 0.000000 11 S 3.843288 2.754641 3.414156 2.785101 3.643319 12 O 4.230349 3.150089 3.363415 3.109017 4.686028 13 O 3.217283 2.935978 3.790504 3.723400 2.320739 14 C 5.302513 3.678937 4.538742 2.670521 4.662103 15 H 5.936378 4.054057 4.727163 2.486759 5.601996 16 H 5.986789 4.592081 5.513715 3.749501 4.954997 17 C 4.503151 4.172327 5.249936 4.666257 2.692603 18 H 5.479441 4.873668 5.933669 4.961070 3.771315 19 H 4.671616 4.816705 5.873052 5.607375 2.512087 11 12 13 14 15 11 S 0.000000 12 O 1.429667 0.000000 13 O 1.471614 2.614478 0.000000 14 C 3.648405 4.745241 3.971585 0.000000 15 H 4.028201 4.888518 4.668598 1.079281 0.000000 16 H 4.408896 5.620827 4.513174 1.079296 1.799077 17 C 4.224290 5.599503 3.418044 2.976605 4.055137 18 H 4.821424 6.211545 4.232094 2.750140 3.775063 19 H 4.863263 6.219304 3.792083 4.056775 5.135595 16 17 18 19 16 H 0.000000 17 C 2.746935 0.000000 18 H 2.149537 1.081179 0.000000 19 H 3.775236 1.080831 1.803250 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 1.560649 -0.375380 -0.180014 2 6 0 0.681216 -1.554073 0.049926 3 6 0 -0.205304 0.818964 1.133618 4 6 0 1.051024 0.913459 0.361278 5 6 0 -0.120369 -1.601696 1.182731 6 1 0 -0.513762 -2.543109 1.553086 7 6 0 -0.571533 -0.380172 1.728951 8 1 0 -1.305707 -0.394327 2.537172 9 1 0 -0.623194 1.758536 1.500265 10 1 0 0.887457 -2.452187 -0.535195 11 16 0 -1.398480 0.373451 -0.788241 12 8 0 -2.759597 0.485334 -0.365406 13 8 0 -0.651971 -0.835836 -1.170336 14 6 0 1.673804 2.087379 0.178393 15 1 0 1.311363 3.021296 0.579995 16 1 0 2.594341 2.196756 -0.374353 17 6 0 2.732104 -0.510927 -0.816083 18 1 0 3.418520 0.307383 -0.983867 19 1 0 3.089670 -1.450876 -1.212109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588418 0.9421732 0.8588524 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7537285339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001415 -0.000279 -0.000470 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644075591043E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023137 -0.000033429 -0.000024836 2 6 0.000019607 -0.000068479 0.000189994 3 6 -0.000025649 -0.000014600 0.000079830 4 6 0.000016813 0.000045150 -0.000003859 5 6 0.000091773 -0.000013178 -0.000181289 6 1 -0.000001329 0.000001738 -0.000004574 7 6 -0.000012027 0.000101287 0.000015142 8 1 0.000004916 0.000001519 -0.000004337 9 1 -0.000010367 -0.000002333 -0.000004318 10 1 -0.000060486 0.000034148 -0.000024445 11 16 0.000133057 -0.000213839 -0.000054387 12 8 -0.000004270 0.000006941 -0.000010196 13 8 -0.000137583 0.000154119 0.000022736 14 6 0.000002849 -0.000001755 0.000010578 15 1 -0.000000686 0.000001832 0.000000153 16 1 0.000001355 -0.000001843 -0.000000245 17 6 0.000007490 0.000004687 -0.000007015 18 1 -0.000001197 -0.000002216 0.000001396 19 1 -0.000001129 0.000000252 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213839 RMS 0.000062234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200417 RMS 0.000029746 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03112 0.00209 0.00492 0.00982 0.01235 Eigenvalues --- 0.01490 0.01644 0.01789 0.01883 0.01942 Eigenvalues --- 0.02302 0.02392 0.02557 0.03163 0.04315 Eigenvalues --- 0.04391 0.04452 0.04841 0.05711 0.06116 Eigenvalues --- 0.07059 0.07526 0.08524 0.08586 0.09799 Eigenvalues --- 0.10388 0.10670 0.10700 0.10814 0.12809 Eigenvalues --- 0.14685 0.15087 0.17146 0.25851 0.26048 Eigenvalues --- 0.26728 0.26842 0.26936 0.27589 0.27933 Eigenvalues --- 0.28047 0.33436 0.35118 0.36724 0.39095 Eigenvalues --- 0.44735 0.50471 0.54522 0.61170 0.75538 Eigenvalues --- 0.76438 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D24 D30 1 -0.72181 -0.39726 0.17299 0.17063 -0.16695 D1 D25 D15 D31 D4 1 -0.15519 0.15353 0.15209 -0.14832 -0.12542 RFO step: Lambda0=2.091264993D-07 Lambda=-4.72639129D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061302 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81283 0.00000 0.00000 0.00009 0.00009 2.81292 R2 2.81171 0.00003 0.00000 0.00014 0.00014 2.81185 R3 2.53200 0.00001 0.00000 -0.00001 -0.00001 2.53198 R4 2.62397 -0.00015 0.00000 -0.00003 -0.00003 2.62394 R5 2.06276 -0.00003 0.00000 -0.00005 -0.00005 2.06270 R6 3.67516 0.00002 0.00000 -0.00199 -0.00199 3.67317 R7 2.79258 0.00002 0.00000 0.00011 0.00011 2.79269 R8 2.62289 -0.00007 0.00000 0.00009 0.00009 2.62299 R9 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06303 R10 4.35691 0.00002 0.00000 -0.00075 -0.00075 4.35617 R11 2.53490 0.00000 0.00000 -0.00003 -0.00003 2.53487 R12 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R13 2.66848 0.00007 0.00000 -0.00004 -0.00004 2.66845 R14 2.06355 -0.00001 0.00000 -0.00004 -0.00004 2.06351 R15 2.70168 0.00000 0.00000 0.00002 0.00002 2.70170 R16 2.78095 -0.00020 0.00000 -0.00022 -0.00022 2.78073 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R18 2.03957 0.00000 0.00000 0.00001 0.00001 2.03958 R19 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R20 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.01238 0.00000 0.00000 -0.00002 -0.00002 2.01235 A2 2.10573 0.00000 0.00000 0.00004 0.00004 2.10577 A3 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16492 A4 2.08778 0.00001 0.00000 -0.00014 -0.00014 2.08764 A5 2.04553 0.00000 0.00000 0.00017 0.00017 2.04570 A6 1.58644 0.00001 0.00000 0.00046 0.00046 1.58690 A7 2.11550 0.00000 0.00000 0.00009 0.00009 2.11559 A8 1.69997 -0.00001 0.00000 0.00023 0.00023 1.70020 A9 1.66799 -0.00002 0.00000 -0.00111 -0.00111 1.66688 A10 2.09871 0.00000 0.00000 -0.00024 -0.00024 2.09848 A11 2.03299 0.00000 0.00000 0.00009 0.00009 2.03309 A12 1.58746 -0.00001 0.00000 0.00024 0.00024 1.58770 A13 2.09265 0.00000 0.00000 0.00004 0.00004 2.09269 A14 1.62486 -0.00004 0.00000 -0.00013 -0.00013 1.62474 A15 1.82157 0.00003 0.00000 0.00017 0.00017 1.82174 A16 2.01079 -0.00002 0.00000 -0.00005 -0.00005 2.01074 A17 2.15249 0.00001 0.00000 0.00003 0.00003 2.15252 A18 2.11989 0.00001 0.00000 0.00002 0.00002 2.11992 A19 2.11453 -0.00001 0.00000 -0.00004 -0.00004 2.11449 A20 2.06048 0.00002 0.00000 0.00006 0.00006 2.06053 A21 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A22 2.09109 -0.00001 0.00000 -0.00006 -0.00006 2.09103 A23 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A24 2.08276 0.00000 0.00000 0.00004 0.00004 2.08280 A25 1.80395 0.00000 0.00000 0.00007 0.00007 1.80402 A26 1.68373 0.00004 0.00000 0.00050 0.00050 1.68424 A27 2.24471 -0.00001 0.00000 0.00019 0.00019 2.24490 A28 2.08094 0.00000 0.00000 -0.00028 -0.00028 2.08066 A29 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A30 2.15855 0.00000 0.00000 -0.00002 -0.00002 2.15853 A31 1.97066 0.00000 0.00000 0.00001 0.00001 1.97068 A32 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A33 2.15455 0.00000 0.00000 -0.00002 -0.00002 2.15454 A34 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 D1 -0.53515 0.00001 0.00000 -0.00009 -0.00009 -0.53524 D2 2.88162 -0.00003 0.00000 -0.00057 -0.00057 2.88105 D3 1.19339 0.00000 0.00000 0.00043 0.00043 1.19382 D4 2.58903 0.00001 0.00000 -0.00006 -0.00006 2.58896 D5 -0.27739 -0.00002 0.00000 -0.00054 -0.00054 -0.27793 D6 -1.96562 0.00000 0.00000 0.00046 0.00046 -1.96516 D7 0.07454 0.00000 0.00000 -0.00053 -0.00053 0.07402 D8 -3.07180 0.00000 0.00000 -0.00066 -0.00066 -3.07246 D9 -3.04897 -0.00001 0.00000 -0.00055 -0.00055 -3.04952 D10 0.08787 0.00000 0.00000 -0.00069 -0.00069 0.08718 D11 -3.11118 0.00000 0.00000 -0.00006 -0.00006 -3.11124 D12 0.02728 0.00000 0.00000 -0.00006 -0.00006 0.02723 D13 0.01141 0.00000 0.00000 -0.00003 -0.00003 0.01138 D14 -3.13331 0.00000 0.00000 -0.00003 -0.00003 -3.13334 D15 -2.78808 -0.00001 0.00000 0.00032 0.00032 -2.78776 D16 0.51154 -0.00001 0.00000 0.00034 0.00034 0.51188 D17 0.06704 0.00002 0.00000 0.00083 0.00083 0.06788 D18 -2.91652 0.00003 0.00000 0.00085 0.00085 -2.91567 D19 1.83218 -0.00001 0.00000 -0.00033 -0.00033 1.83185 D20 -1.15139 -0.00001 0.00000 -0.00031 -0.00031 -1.15170 D21 -1.19710 -0.00001 0.00000 0.00023 0.00023 -1.19687 D22 0.89788 0.00000 0.00000 0.00019 0.00019 0.89806 D23 3.03634 -0.00001 0.00000 0.00008 0.00008 3.03642 D24 0.41094 0.00000 0.00000 0.00097 0.00097 0.41191 D25 -2.72600 -0.00001 0.00000 0.00111 0.00111 -2.72489 D26 -3.09263 0.00001 0.00000 0.00067 0.00067 -3.09196 D27 0.05362 0.00001 0.00000 0.00080 0.00080 0.05442 D28 -1.23221 0.00004 0.00000 0.00100 0.00100 -1.23121 D29 1.91404 0.00004 0.00000 0.00113 0.00113 1.91517 D30 -0.46816 0.00000 0.00000 -0.00080 -0.00080 -0.46895 D31 2.80929 0.00001 0.00000 -0.00065 -0.00065 2.80864 D32 3.04775 -0.00002 0.00000 -0.00049 -0.00049 3.04726 D33 0.04201 -0.00001 0.00000 -0.00034 -0.00034 0.04167 D34 1.15354 -0.00003 0.00000 -0.00061 -0.00061 1.15293 D35 -1.85219 -0.00002 0.00000 -0.00047 -0.00047 -1.85266 D36 -2.95055 0.00001 0.00000 0.00042 0.00042 -2.95012 D37 1.02433 0.00000 0.00000 -0.00002 -0.00002 1.02431 D38 1.23194 0.00001 0.00000 0.00065 0.00065 1.23259 D39 -1.07637 0.00000 0.00000 0.00021 0.00021 -1.07616 D40 -0.89652 0.00001 0.00000 0.00062 0.00062 -0.89590 D41 3.07836 0.00000 0.00000 0.00018 0.00018 3.07854 D42 -3.12889 0.00000 0.00000 0.00004 0.00004 -3.12885 D43 -0.00059 0.00000 0.00000 0.00004 0.00004 -0.00055 D44 0.00767 0.00000 0.00000 -0.00011 -0.00011 0.00756 D45 3.13596 0.00000 0.00000 -0.00010 -0.00010 3.13586 D46 -0.00403 0.00000 0.00000 0.00011 0.00011 -0.00392 D47 3.00316 -0.00001 0.00000 -0.00003 -0.00003 3.00313 D48 -2.98922 0.00001 0.00000 0.00013 0.00013 -2.98909 D49 0.01797 0.00000 0.00000 -0.00001 -0.00001 0.01796 D50 0.11437 0.00001 0.00000 -0.00017 -0.00017 0.11420 D51 -1.85507 -0.00002 0.00000 -0.00081 -0.00081 -1.85588 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002169 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-1.317557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573934 -0.298918 -0.200636 2 6 0 0.752083 -1.531371 -0.054503 3 6 0 -0.251532 0.718772 1.178869 4 6 0 1.001050 0.924963 0.422231 5 6 0 -0.048877 -1.692832 1.068174 6 1 0 -0.396848 -2.674705 1.373168 7 6 0 -0.560262 -0.533597 1.691577 8 1 0 -1.294771 -0.636912 2.492957 9 1 0 -0.715836 1.610571 1.604248 10 1 0 1.002558 -2.377401 -0.697111 11 16 0 -1.415978 0.343713 -0.774914 12 8 0 -2.782167 0.361810 -0.353989 13 8 0 -0.610716 -0.800008 -1.231820 14 6 0 1.566974 2.136994 0.321935 15 1 0 1.158677 3.023480 0.782686 16 1 0 2.482807 2.327132 -0.216568 17 6 0 2.752126 -0.335091 -0.837659 18 1 0 3.398424 0.524745 -0.946834 19 1 0 3.155841 -1.228224 -1.293208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488534 0.000000 3 C 2.504207 2.755284 0.000000 4 C 1.487967 2.514525 1.477828 0.000000 5 C 2.487245 1.388528 2.422634 2.893516 0.000000 6 H 3.464854 2.159978 3.402140 3.976935 1.085441 7 C 2.861877 2.401374 1.388024 2.485222 1.412081 8 H 3.949576 3.388100 2.157094 3.463835 2.167308 9 H 3.485226 3.844222 1.091710 2.194292 3.412430 10 H 2.212024 1.091536 3.831231 3.486910 2.165729 11 S 3.111646 2.955574 2.305184 2.759172 3.068135 12 O 4.408593 4.020541 2.980133 3.902869 3.703373 13 O 2.467211 1.943756 2.871781 2.882568 2.530369 14 C 2.491344 3.776593 2.460214 1.341398 4.223199 15 H 3.489655 4.648965 2.730811 2.135076 4.876811 16 H 2.778929 4.231987 3.465642 2.137697 4.921392 17 C 1.339867 2.458575 3.768152 2.498265 3.649833 18 H 2.136352 3.467995 4.228291 2.789609 4.567471 19 H 2.135357 2.721091 4.638119 3.496008 4.007768 6 7 8 9 10 6 H 0.000000 7 C 2.170814 0.000000 8 H 2.492548 1.091965 0.000000 9 H 4.303341 2.151577 2.485185 0.000000 10 H 2.516502 3.398213 4.299251 4.914576 0.000000 11 S 3.842360 2.754179 3.413985 2.784877 3.641405 12 O 4.230040 3.150072 3.363762 3.108669 4.684565 13 O 3.216550 2.935944 3.790580 3.723604 2.318779 14 C 5.302277 3.678737 4.538444 2.670706 4.662272 15 H 5.936131 4.053841 4.726828 2.486981 5.602115 16 H 5.986489 4.591847 5.513364 3.749687 4.955269 17 C 4.503065 4.172332 5.249902 4.666398 2.692912 18 H 5.479324 4.873654 5.933607 4.961268 3.771604 19 H 4.671560 4.816728 5.873044 5.607485 2.512483 11 12 13 14 15 11 S 0.000000 12 O 1.429677 0.000000 13 O 1.471498 2.614499 0.000000 14 C 3.649238 4.745859 3.972716 0.000000 15 H 4.029407 4.889455 4.669909 1.079285 0.000000 16 H 4.409787 5.621506 4.514380 1.079300 1.799092 17 C 4.223482 5.598928 3.417633 2.976650 4.055194 18 H 4.820871 6.211096 4.231950 2.750151 3.775101 19 H 4.862215 6.218543 3.791318 4.056831 5.135659 16 17 18 19 16 H 0.000000 17 C 2.746947 0.000000 18 H 2.149474 1.081175 0.000000 19 H 3.775273 1.080832 1.803254 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 1.560225 -0.376142 -0.179722 2 6 0 0.679995 -1.553988 0.051808 3 6 0 -0.205169 0.821050 1.132212 4 6 0 1.051518 0.913753 0.360124 5 6 0 -0.121278 -1.599558 1.184900 6 1 0 -0.515021 -2.540252 1.556708 7 6 0 -0.571717 -0.377070 1.729509 8 1 0 -1.305668 -0.389700 2.537929 9 1 0 -0.622820 1.761328 1.497282 10 1 0 0.885034 -2.452841 -0.532548 11 16 0 -1.398033 0.372376 -0.788631 12 8 0 -2.759204 0.486049 -0.366411 13 8 0 -0.652336 -0.837836 -1.168933 14 6 0 1.675404 2.086932 0.176367 15 1 0 1.313640 3.021556 0.576944 16 1 0 2.596250 2.194951 -0.376139 17 6 0 2.731471 -0.513204 -0.815834 18 1 0 3.418368 0.304462 -0.984757 19 1 0 3.088364 -1.453874 -1.210758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589214 0.9422739 0.8589675 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7631370551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000712 0.000009 0.000234 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062810329E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011831 -0.000002468 0.000001503 2 6 0.000002948 -0.000005824 0.000020703 3 6 0.000000605 -0.000015170 0.000002029 4 6 0.000001067 0.000002192 -0.000001036 5 6 0.000012280 -0.000002882 -0.000014426 6 1 0.000000339 0.000000388 -0.000000329 7 6 0.000004925 0.000015161 -0.000000022 8 1 -0.000000720 0.000000170 -0.000000007 9 1 -0.000001664 -0.000000409 -0.000001387 10 1 -0.000002191 0.000000978 -0.000001608 11 16 -0.000002665 -0.000005699 -0.000018350 12 8 0.000001592 -0.000001035 0.000000578 13 8 -0.000006260 0.000015661 0.000010927 14 6 0.000002890 -0.000001386 0.000004266 15 1 -0.000000035 0.000000032 -0.000000147 16 1 -0.000000025 0.000000002 0.000000190 17 6 -0.000001368 0.000000316 -0.000003036 18 1 0.000000132 0.000000086 0.000000323 19 1 -0.000000022 -0.000000114 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020703 RMS 0.000006381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017617 RMS 0.000003385 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02969 0.00177 0.00464 0.00982 0.01150 Eigenvalues --- 0.01515 0.01638 0.01790 0.01884 0.01942 Eigenvalues --- 0.02275 0.02393 0.02568 0.03169 0.04324 Eigenvalues --- 0.04393 0.04456 0.04935 0.05738 0.06120 Eigenvalues --- 0.07069 0.07525 0.08524 0.08586 0.09803 Eigenvalues --- 0.10386 0.10670 0.10700 0.10814 0.12814 Eigenvalues --- 0.14684 0.15089 0.17141 0.25851 0.26048 Eigenvalues --- 0.26727 0.26842 0.26935 0.27589 0.27933 Eigenvalues --- 0.28047 0.33422 0.35095 0.36639 0.39087 Eigenvalues --- 0.44734 0.50471 0.54516 0.61060 0.75538 Eigenvalues --- 0.76435 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D24 D30 1 -0.73543 -0.37834 0.17488 0.16608 -0.16178 D1 D15 D31 D25 D4 1 -0.15706 0.15198 -0.14522 0.14298 -0.12333 RFO step: Lambda0=2.285546821D-09 Lambda=-3.57487563D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073406 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81292 -0.00001 0.00000 -0.00003 -0.00003 2.81289 R2 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R3 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R4 2.62394 -0.00002 0.00000 -0.00002 -0.00002 2.62392 R5 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R6 3.67317 0.00000 0.00000 0.00015 0.00015 3.67332 R7 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R8 2.62299 -0.00001 0.00000 -0.00001 -0.00001 2.62298 R9 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R10 4.35617 0.00001 0.00000 -0.00030 -0.00030 4.35587 R11 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53487 R12 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R13 2.66845 0.00000 0.00000 0.00000 0.00000 2.66844 R14 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R15 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R16 2.78073 -0.00001 0.00000 -0.00001 -0.00001 2.78072 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R20 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.01235 0.00000 0.00000 0.00005 0.00005 2.01240 A2 2.10577 0.00000 0.00000 -0.00002 -0.00002 2.10576 A3 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16489 A4 2.08764 0.00000 0.00000 0.00010 0.00010 2.08774 A5 2.04570 0.00000 0.00000 -0.00002 -0.00002 2.04567 A6 1.58690 0.00000 0.00000 -0.00027 -0.00027 1.58663 A7 2.11559 0.00000 0.00000 -0.00002 -0.00002 2.11557 A8 1.70020 0.00000 0.00000 -0.00004 -0.00004 1.70016 A9 1.66688 0.00000 0.00000 0.00010 0.00010 1.66698 A10 2.09848 0.00000 0.00000 -0.00009 -0.00009 2.09839 A11 2.03309 0.00000 0.00000 0.00003 0.00003 2.03311 A12 1.58770 0.00000 0.00000 0.00022 0.00022 1.58792 A13 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09268 A14 1.62474 0.00000 0.00000 0.00018 0.00018 1.62492 A15 1.82174 0.00000 0.00000 -0.00021 -0.00021 1.82153 A16 2.01074 0.00000 0.00000 -0.00002 -0.00002 2.01072 A17 2.15252 0.00000 0.00000 0.00003 0.00003 2.15254 A18 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A19 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A20 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A21 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A22 2.09103 0.00000 0.00000 -0.00001 -0.00001 2.09102 A23 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A24 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A25 1.80402 0.00000 0.00000 -0.00004 -0.00004 1.80397 A26 1.68424 -0.00001 0.00000 -0.00009 -0.00009 1.68415 A27 2.24490 0.00000 0.00000 0.00001 0.00001 2.24491 A28 2.08066 0.00001 0.00000 0.00014 0.00014 2.08080 A29 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A30 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A31 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A32 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A33 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A34 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.53524 0.00000 0.00000 0.00077 0.00077 -0.53448 D2 2.88105 0.00000 0.00000 0.00055 0.00055 2.88160 D3 1.19382 0.00000 0.00000 0.00058 0.00058 1.19440 D4 2.58896 0.00000 0.00000 0.00093 0.00093 2.58989 D5 -0.27793 0.00000 0.00000 0.00071 0.00071 -0.27722 D6 -1.96516 0.00000 0.00000 0.00074 0.00074 -1.96442 D7 0.07402 0.00000 0.00000 -0.00111 -0.00111 0.07291 D8 -3.07246 0.00000 0.00000 -0.00128 -0.00128 -3.07374 D9 -3.04952 0.00000 0.00000 -0.00128 -0.00128 -3.05080 D10 0.08718 0.00000 0.00000 -0.00145 -0.00145 0.08574 D11 -3.11124 0.00000 0.00000 -0.00016 -0.00016 -3.11140 D12 0.02723 0.00000 0.00000 -0.00014 -0.00014 0.02708 D13 0.01138 0.00000 0.00000 0.00002 0.00002 0.01140 D14 -3.13334 0.00000 0.00000 0.00004 0.00004 -3.13330 D15 -2.78776 0.00000 0.00000 -0.00012 -0.00012 -2.78788 D16 0.51188 0.00000 0.00000 -0.00009 -0.00009 0.51179 D17 0.06788 0.00000 0.00000 0.00011 0.00011 0.06798 D18 -2.91567 0.00000 0.00000 0.00014 0.00014 -2.91553 D19 1.83185 0.00000 0.00000 0.00020 0.00020 1.83205 D20 -1.15170 0.00000 0.00000 0.00023 0.00023 -1.15147 D21 -1.19687 0.00000 0.00000 0.00023 0.00023 -1.19664 D22 0.89806 0.00000 0.00000 0.00029 0.00029 0.89835 D23 3.03642 0.00000 0.00000 0.00028 0.00028 3.03670 D24 0.41191 0.00000 0.00000 0.00088 0.00088 0.41279 D25 -2.72489 0.00000 0.00000 0.00105 0.00105 -2.72385 D26 -3.09196 0.00000 0.00000 0.00067 0.00067 -3.09129 D27 0.05442 0.00000 0.00000 0.00083 0.00083 0.05525 D28 -1.23121 0.00000 0.00000 0.00055 0.00055 -1.23067 D29 1.91517 0.00000 0.00000 0.00071 0.00071 1.91588 D30 -0.46895 0.00000 0.00000 -0.00021 -0.00021 -0.46916 D31 2.80864 0.00000 0.00000 -0.00021 -0.00021 2.80843 D32 3.04726 0.00000 0.00000 0.00001 0.00001 3.04727 D33 0.04167 0.00000 0.00000 0.00001 0.00001 0.04168 D34 1.15293 0.00000 0.00000 0.00014 0.00014 1.15307 D35 -1.85266 0.00000 0.00000 0.00014 0.00014 -1.85252 D36 -2.95012 0.00000 0.00000 0.00017 0.00017 -2.94996 D37 1.02431 0.00000 0.00000 0.00021 0.00021 1.02452 D38 1.23259 0.00000 0.00000 0.00023 0.00023 1.23283 D39 -1.07616 0.00000 0.00000 0.00027 0.00027 -1.07589 D40 -0.89590 0.00000 0.00000 0.00023 0.00023 -0.89567 D41 3.07854 0.00000 0.00000 0.00027 0.00027 3.07880 D42 -3.12885 0.00000 0.00000 0.00002 0.00002 -3.12883 D43 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D44 0.00756 0.00000 0.00000 -0.00016 -0.00016 0.00740 D45 3.13586 0.00000 0.00000 -0.00015 -0.00015 3.13570 D46 -0.00392 0.00000 0.00000 -0.00018 -0.00018 -0.00410 D47 3.00313 0.00000 0.00000 -0.00018 -0.00018 3.00294 D48 -2.98909 0.00000 0.00000 -0.00015 -0.00015 -2.98924 D49 0.01796 0.00000 0.00000 -0.00015 -0.00015 0.01781 D50 0.11420 0.00000 0.00000 -0.00035 -0.00035 0.11384 D51 -1.85588 0.00000 0.00000 -0.00022 -0.00022 -1.85609 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002760 0.001800 NO RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-1.673144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573830 -0.298894 -0.200702 2 6 0 0.752343 -1.531505 -0.054002 3 6 0 -0.251836 0.718842 1.178470 4 6 0 1.001070 0.924949 0.422344 5 6 0 -0.048699 -1.692750 1.068633 6 1 0 -0.396460 -2.674597 1.373954 7 6 0 -0.560472 -0.533408 1.691513 8 1 0 -1.295180 -0.636596 2.492731 9 1 0 -0.716424 1.610694 1.603435 10 1 0 1.003009 -2.377710 -0.696312 11 16 0 -1.415772 0.343444 -0.775365 12 8 0 -2.782046 0.361856 -0.354722 13 8 0 -0.610521 -0.800538 -1.231624 14 6 0 1.567439 2.136830 0.322803 15 1 0 1.159209 3.023264 0.783716 16 1 0 2.483589 2.326889 -0.215189 17 6 0 2.751594 -0.334849 -0.838540 18 1 0 3.397588 0.525143 -0.948295 19 1 0 3.155224 -1.227941 -1.294245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488519 0.000000 3 C 2.504188 2.755254 0.000000 4 C 1.487962 2.514545 1.477830 0.000000 5 C 2.487296 1.388516 2.422624 2.893449 0.000000 6 H 3.464902 2.159970 3.402140 3.976856 1.085441 7 C 2.861943 2.401355 1.388021 2.485158 1.412078 8 H 3.949663 3.388076 2.157096 3.463768 2.167309 9 H 3.485211 3.844188 1.091712 2.194312 3.412420 10 H 2.212000 1.091539 3.831198 3.486969 2.165707 11 S 3.111359 2.955760 2.305025 2.759308 3.068436 12 O 4.408397 4.020840 2.979946 3.902931 3.703854 13 O 2.466948 1.943837 2.871537 2.882732 2.530389 14 C 2.491355 3.776645 2.460207 1.341394 4.223014 15 H 3.489659 4.649003 2.730794 2.135070 4.876577 16 H 2.778958 4.232067 3.465639 2.137697 4.921197 17 C 1.339873 2.458554 3.768180 2.498250 3.650047 18 H 2.136358 3.467979 4.228350 2.789587 4.567706 19 H 2.135363 2.721064 4.638140 3.495996 4.008037 6 7 8 9 10 6 H 0.000000 7 C 2.170814 0.000000 8 H 2.492550 1.091967 0.000000 9 H 4.303342 2.151570 2.485180 0.000000 10 H 2.516477 3.398180 4.299202 4.914534 0.000000 11 S 3.842803 2.754250 3.414011 2.784546 3.641624 12 O 4.230767 3.150233 3.363877 3.108177 4.684928 13 O 3.216668 2.935745 3.790310 3.723280 2.318945 14 C 5.302042 3.678525 4.538179 2.670743 4.662430 15 H 5.935832 4.053556 4.726450 2.487024 5.602268 16 H 5.986227 4.591636 5.513091 3.749721 4.955487 17 C 4.503309 4.172574 5.250218 4.666425 2.692780 18 H 5.479596 4.873947 5.934001 4.961334 3.771480 19 H 4.671891 4.817004 5.873412 5.607500 2.512275 11 12 13 14 15 11 S 0.000000 12 O 1.429680 0.000000 13 O 1.471495 2.614506 0.000000 14 C 3.649898 4.746324 3.973397 0.000000 15 H 4.030223 4.890053 4.670653 1.079286 0.000000 16 H 4.410541 5.622076 4.515247 1.079300 1.799093 17 C 4.222678 5.598272 3.416899 2.976598 4.055161 18 H 4.819892 6.210223 4.231152 2.750031 3.775025 19 H 4.861326 6.217824 3.790439 4.056795 5.135635 16 17 18 19 16 H 0.000000 17 C 2.746860 0.000000 18 H 2.149215 1.081175 0.000000 19 H 3.775218 1.080832 1.803254 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 1.560005 -0.376316 -0.179766 2 6 0 0.679991 -1.554107 0.052777 3 6 0 -0.205274 0.821541 1.131678 4 6 0 1.051665 0.913776 0.359942 5 6 0 -0.121235 -1.599017 1.185913 6 1 0 -0.514859 -2.539509 1.558362 7 6 0 -0.571825 -0.376216 1.729690 8 1 0 -1.305883 -0.388382 2.538024 9 1 0 -0.623033 1.762023 1.496105 10 1 0 0.885022 -2.453322 -0.531031 11 16 0 -1.397920 0.372114 -0.788933 12 8 0 -2.759099 0.486404 -0.366899 13 8 0 -0.652457 -0.838531 -1.168302 14 6 0 1.676140 2.086692 0.176537 15 1 0 1.314619 3.021439 0.577049 16 1 0 2.597257 2.194359 -0.375586 17 6 0 2.730741 -0.513548 -0.816793 18 1 0 3.417436 0.304101 -0.986617 19 1 0 3.087372 -1.454349 -1.211642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587303 0.9422691 0.8590340 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7633729155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000015 0.000060 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061662945E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003986 -0.000001466 0.000000592 2 6 -0.000001926 -0.000003953 0.000012316 3 6 0.000000151 0.000002040 0.000007593 4 6 0.000001286 0.000001055 -0.000000628 5 6 0.000007221 -0.000002336 -0.000010764 6 1 -0.000000256 -0.000000052 -0.000000483 7 6 -0.000001489 0.000005788 0.000005643 8 1 -0.000000324 0.000000071 -0.000000713 9 1 0.000001760 0.000002070 0.000001957 10 1 -0.000002843 0.000001322 -0.000000765 11 16 0.000004507 -0.000017024 -0.000008460 12 8 -0.000001276 -0.000001338 -0.000000237 13 8 -0.000012234 0.000012785 -0.000006236 14 6 0.000000022 0.000001039 0.000000753 15 1 0.000000126 0.000000093 0.000000034 16 1 0.000000113 0.000000024 -0.000000009 17 6 0.000001128 -0.000000063 -0.000000656 18 1 0.000000055 -0.000000116 -0.000000032 19 1 -0.000000008 0.000000064 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017024 RMS 0.000004699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013471 RMS 0.000002481 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03004 0.00183 0.00442 0.00980 0.01122 Eigenvalues --- 0.01512 0.01636 0.01790 0.01883 0.01942 Eigenvalues --- 0.02283 0.02393 0.02568 0.03175 0.04322 Eigenvalues --- 0.04393 0.04455 0.04922 0.05749 0.06120 Eigenvalues --- 0.07070 0.07525 0.08524 0.08586 0.09806 Eigenvalues --- 0.10387 0.10670 0.10700 0.10814 0.12815 Eigenvalues --- 0.14685 0.15089 0.17139 0.25851 0.26047 Eigenvalues --- 0.26727 0.26842 0.26935 0.27589 0.27933 Eigenvalues --- 0.28046 0.33408 0.35086 0.36605 0.39081 Eigenvalues --- 0.44733 0.50470 0.54513 0.61046 0.75539 Eigenvalues --- 0.76435 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D30 1 -0.74262 -0.37181 0.17701 -0.17475 -0.15536 D15 D24 D4 D31 R16 1 0.15369 0.14428 -0.13830 -0.13826 0.12299 RFO step: Lambda0=4.143656453D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014273 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81289 0.00000 0.00000 0.00002 0.00002 2.81291 R2 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R3 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R4 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67332 0.00001 0.00000 -0.00024 -0.00024 3.67308 R7 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R8 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 4.35587 0.00001 0.00000 0.00000 0.00000 4.35587 R11 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R12 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R13 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R14 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R15 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R16 2.78072 -0.00001 0.00000 0.00000 0.00000 2.78072 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R20 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01238 A2 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A3 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A4 2.08774 0.00000 0.00000 -0.00004 -0.00004 2.08770 A5 2.04567 0.00000 0.00000 0.00001 0.00001 2.04569 A6 1.58663 0.00000 0.00000 0.00008 0.00008 1.58671 A7 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A8 1.70016 0.00000 0.00000 0.00009 0.00009 1.70026 A9 1.66698 0.00000 0.00000 -0.00008 -0.00008 1.66690 A10 2.09839 0.00000 0.00000 -0.00002 -0.00002 2.09837 A11 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A12 1.58792 0.00000 0.00000 0.00006 0.00006 1.58798 A13 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A14 1.62492 0.00000 0.00000 -0.00007 -0.00007 1.62485 A15 1.82153 0.00000 0.00000 0.00008 0.00008 1.82161 A16 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A17 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A18 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A19 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A20 2.06052 0.00000 0.00000 0.00000 0.00000 2.06053 A21 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A22 2.09102 0.00000 0.00000 -0.00002 -0.00002 2.09101 A23 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A24 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A25 1.80397 0.00000 0.00000 0.00002 0.00002 1.80399 A26 1.68415 0.00000 0.00000 0.00003 0.00003 1.68418 A27 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A28 2.08080 0.00000 0.00000 -0.00005 -0.00005 2.08075 A29 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A30 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A31 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A32 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A33 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A34 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.53448 0.00000 0.00000 -0.00021 -0.00021 -0.53468 D2 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D3 1.19440 0.00000 0.00000 -0.00006 -0.00006 1.19434 D4 2.58989 0.00000 0.00000 -0.00020 -0.00020 2.58969 D5 -0.27722 0.00000 0.00000 -0.00011 -0.00011 -0.27733 D6 -1.96442 0.00000 0.00000 -0.00006 -0.00006 -1.96448 D7 0.07291 0.00000 0.00000 0.00015 0.00015 0.07306 D8 -3.07374 0.00000 0.00000 0.00014 0.00014 -3.07360 D9 -3.05080 0.00000 0.00000 0.00015 0.00015 -3.05065 D10 0.08574 0.00000 0.00000 0.00014 0.00014 0.08587 D11 -3.11140 0.00000 0.00000 0.00001 0.00001 -3.11139 D12 0.02708 0.00000 0.00000 0.00000 0.00000 0.02708 D13 0.01140 0.00000 0.00000 0.00001 0.00001 0.01141 D14 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D15 -2.78788 0.00000 0.00000 0.00011 0.00011 -2.78777 D16 0.51179 0.00000 0.00000 0.00011 0.00011 0.51190 D17 0.06798 0.00000 0.00000 0.00001 0.00001 0.06799 D18 -2.91553 0.00000 0.00000 0.00001 0.00001 -2.91552 D19 1.83205 0.00000 0.00000 -0.00003 -0.00003 1.83202 D20 -1.15147 0.00000 0.00000 -0.00003 -0.00003 -1.15150 D21 -1.19664 0.00000 0.00000 -0.00023 -0.00023 -1.19687 D22 0.89835 0.00000 0.00000 -0.00025 -0.00025 0.89810 D23 3.03670 0.00000 0.00000 -0.00024 -0.00024 3.03645 D24 0.41279 0.00000 0.00000 -0.00001 -0.00001 0.41279 D25 -2.72385 0.00000 0.00000 0.00001 0.00001 -2.72384 D26 -3.09129 0.00000 0.00000 -0.00009 -0.00009 -3.09138 D27 0.05525 0.00000 0.00000 -0.00007 -0.00007 0.05518 D28 -1.23067 0.00000 0.00000 0.00003 0.00003 -1.23063 D29 1.91588 0.00000 0.00000 0.00005 0.00005 1.91593 D30 -0.46916 0.00000 0.00000 -0.00010 -0.00010 -0.46926 D31 2.80843 0.00000 0.00000 -0.00006 -0.00006 2.80837 D32 3.04727 0.00000 0.00000 -0.00001 -0.00001 3.04726 D33 0.04168 0.00000 0.00000 0.00003 0.00003 0.04170 D34 1.15307 0.00000 0.00000 -0.00006 -0.00006 1.15301 D35 -1.85252 0.00000 0.00000 -0.00003 -0.00003 -1.85255 D36 -2.94996 0.00000 0.00000 -0.00025 -0.00025 -2.95020 D37 1.02452 0.00000 0.00000 -0.00021 -0.00021 1.02431 D38 1.23283 0.00000 0.00000 -0.00023 -0.00023 1.23260 D39 -1.07589 0.00000 0.00000 -0.00019 -0.00019 -1.07608 D40 -0.89567 0.00000 0.00000 -0.00024 -0.00024 -0.89590 D41 3.07880 0.00000 0.00000 -0.00020 -0.00020 3.07860 D42 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 D43 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00051 D44 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D45 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D46 -0.00410 0.00000 0.00000 0.00005 0.00005 -0.00406 D47 3.00294 0.00000 0.00000 0.00001 0.00001 3.00295 D48 -2.98924 0.00000 0.00000 0.00005 0.00005 -2.98919 D49 0.01781 0.00000 0.00000 0.00001 0.00001 0.01782 D50 0.11384 0.00000 0.00000 0.00027 0.00027 0.11411 D51 -1.85609 0.00000 0.00000 0.00024 0.00024 -1.85586 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.039314D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 -DE/DX = 0.0 ! ! R2 R(1,4) 1.488 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3399 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,13) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,7) 1.388 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(3,11) 2.305 -DE/DX = 0.0 ! ! R11 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4121 -DE/DX = 0.0 ! ! R14 R(7,8) 1.092 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4297 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.302 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.6509 -DE/DX = 0.0 ! ! A3 A(4,1,17) 124.0392 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6189 -DE/DX = 0.0 ! ! A5 A(1,2,10) 117.2085 -DE/DX = 0.0 ! ! A6 A(1,2,13) 90.9074 -DE/DX = 0.0 ! ! A7 A(5,2,10) 121.213 -DE/DX = 0.0 ! ! A8 A(5,2,13) 97.4121 -DE/DX = 0.0 ! ! A9 A(10,2,13) 95.5111 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.2288 -DE/DX = 0.0 ! ! A11 A(4,3,9) 116.4887 -DE/DX = 0.0 ! ! A12 A(4,3,11) 90.9812 -DE/DX = 0.0 ! ! A13 A(7,3,9) 119.9017 -DE/DX = 0.0 ! ! A14 A(7,3,11) 93.101 -DE/DX = 0.0 ! ! A15 A(9,3,11) 104.3659 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.2059 -DE/DX = 0.0 ! ! A17 A(1,4,14) 123.3317 -DE/DX = 0.0 ! ! A18 A(3,4,14) 121.4618 -DE/DX = 0.0 ! ! A19 A(2,5,6) 121.1515 -DE/DX = 0.0 ! ! A20 A(2,5,7) 118.0593 -DE/DX = 0.0 ! ! A21 A(6,5,7) 120.1632 -DE/DX = 0.0 ! ! A22 A(3,7,5) 119.8069 -DE/DX = 0.0 ! ! A23 A(3,7,8) 120.4023 -DE/DX = 0.0 ! ! A24 A(5,7,8) 119.3356 -DE/DX = 0.0 ! ! A25 A(3,11,12) 103.3601 -DE/DX = 0.0 ! ! A26 A(3,11,13) 96.4945 -DE/DX = 0.0 ! ! A27 A(12,11,13) 128.6238 -DE/DX = 0.0 ! ! A28 A(2,13,11) 119.2209 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4098 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.675 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A32 A(1,17,18) 123.517 -DE/DX = 0.0 ! ! A33 A(1,17,19) 123.4457 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0371 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -30.6232 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 165.1035 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 68.4339 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 148.3898 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -15.8834 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) -112.5531 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 4.1773 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) -176.1124 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -174.798 -DE/DX = 0.0 ! ! D10 D(17,1,4,14) 4.9123 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -178.2701 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 1.5517 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) 0.6531 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) -179.525 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -159.7337 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 29.3234 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 3.8952 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -167.0477 -DE/DX = 0.0 ! ! D19 D(13,2,5,6) 104.9687 -DE/DX = 0.0 ! ! D20 D(13,2,5,7) -65.9742 -DE/DX = 0.0 ! ! D21 D(1,2,13,11) -68.5625 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) 51.4717 -DE/DX = 0.0 ! ! D23 D(10,2,13,11) 173.9898 -DE/DX = 0.0 ! ! D24 D(7,3,4,1) 23.6513 -DE/DX = 0.0 ! ! D25 D(7,3,4,14) -156.0649 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) -177.1181 -DE/DX = 0.0 ! ! D27 D(9,3,4,14) 3.1657 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) -70.5119 -DE/DX = 0.0 ! ! D29 D(11,3,4,14) 109.7718 -DE/DX = 0.0 ! ! D30 D(4,3,7,5) -26.8809 -DE/DX = 0.0 ! ! D31 D(4,3,7,8) 160.9114 -DE/DX = 0.0 ! ! D32 D(9,3,7,5) 174.5955 -DE/DX = 0.0 ! ! D33 D(9,3,7,8) 2.3878 -DE/DX = 0.0 ! ! D34 D(11,3,7,5) 66.0663 -DE/DX = 0.0 ! ! D35 D(11,3,7,8) -106.1414 -DE/DX = 0.0 ! ! D36 D(4,3,11,12) -169.02 -DE/DX = 0.0 ! ! D37 D(4,3,11,13) 58.7006 -DE/DX = 0.0 ! ! D38 D(7,3,11,12) 70.6357 -DE/DX = 0.0 ! ! D39 D(7,3,11,13) -61.6437 -DE/DX = 0.0 ! ! D40 D(9,3,11,12) -51.3181 -DE/DX = 0.0 ! ! D41 D(9,3,11,13) 176.4025 -DE/DX = 0.0 ! ! D42 D(1,4,14,15) -179.2686 -DE/DX = 0.0 ! ! D43 D(1,4,14,16) -0.0301 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 0.4241 -DE/DX = 0.0 ! ! D45 D(3,4,14,16) 179.6626 -DE/DX = 0.0 ! ! D46 D(2,5,7,3) -0.235 -DE/DX = 0.0 ! ! D47 D(2,5,7,8) 172.0561 -DE/DX = 0.0 ! ! D48 D(6,5,7,3) -171.2708 -DE/DX = 0.0 ! ! D49 D(6,5,7,8) 1.0203 -DE/DX = 0.0 ! ! D50 D(3,11,13,2) 6.5228 -DE/DX = 0.0 ! ! D51 D(12,11,13,2) -106.3464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573830 -0.298894 -0.200702 2 6 0 0.752343 -1.531505 -0.054002 3 6 0 -0.251836 0.718842 1.178470 4 6 0 1.001070 0.924949 0.422344 5 6 0 -0.048699 -1.692750 1.068633 6 1 0 -0.396460 -2.674597 1.373954 7 6 0 -0.560472 -0.533408 1.691513 8 1 0 -1.295180 -0.636596 2.492731 9 1 0 -0.716424 1.610694 1.603435 10 1 0 1.003009 -2.377710 -0.696312 11 16 0 -1.415772 0.343444 -0.775365 12 8 0 -2.782046 0.361856 -0.354722 13 8 0 -0.610521 -0.800538 -1.231624 14 6 0 1.567439 2.136830 0.322803 15 1 0 1.159209 3.023264 0.783716 16 1 0 2.483589 2.326889 -0.215189 17 6 0 2.751594 -0.334849 -0.838540 18 1 0 3.397588 0.525143 -0.948295 19 1 0 3.155224 -1.227941 -1.294245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488519 0.000000 3 C 2.504188 2.755254 0.000000 4 C 1.487962 2.514545 1.477830 0.000000 5 C 2.487296 1.388516 2.422624 2.893449 0.000000 6 H 3.464902 2.159970 3.402140 3.976856 1.085441 7 C 2.861943 2.401355 1.388021 2.485158 1.412078 8 H 3.949663 3.388076 2.157096 3.463768 2.167309 9 H 3.485211 3.844188 1.091712 2.194312 3.412420 10 H 2.212000 1.091539 3.831198 3.486969 2.165707 11 S 3.111359 2.955760 2.305025 2.759308 3.068436 12 O 4.408397 4.020840 2.979946 3.902931 3.703854 13 O 2.466948 1.943837 2.871537 2.882732 2.530389 14 C 2.491355 3.776645 2.460207 1.341394 4.223014 15 H 3.489659 4.649003 2.730794 2.135070 4.876577 16 H 2.778958 4.232067 3.465639 2.137697 4.921197 17 C 1.339873 2.458554 3.768180 2.498250 3.650047 18 H 2.136358 3.467979 4.228350 2.789587 4.567706 19 H 2.135363 2.721064 4.638140 3.495996 4.008037 6 7 8 9 10 6 H 0.000000 7 C 2.170814 0.000000 8 H 2.492550 1.091967 0.000000 9 H 4.303342 2.151570 2.485180 0.000000 10 H 2.516477 3.398180 4.299202 4.914534 0.000000 11 S 3.842803 2.754250 3.414011 2.784546 3.641624 12 O 4.230767 3.150233 3.363877 3.108177 4.684928 13 O 3.216668 2.935745 3.790310 3.723280 2.318945 14 C 5.302042 3.678525 4.538179 2.670743 4.662430 15 H 5.935832 4.053556 4.726450 2.487024 5.602268 16 H 5.986227 4.591636 5.513091 3.749721 4.955487 17 C 4.503309 4.172574 5.250218 4.666425 2.692780 18 H 5.479596 4.873947 5.934001 4.961334 3.771480 19 H 4.671891 4.817004 5.873412 5.607500 2.512275 11 12 13 14 15 11 S 0.000000 12 O 1.429680 0.000000 13 O 1.471495 2.614506 0.000000 14 C 3.649898 4.746324 3.973397 0.000000 15 H 4.030223 4.890053 4.670653 1.079286 0.000000 16 H 4.410541 5.622076 4.515247 1.079300 1.799093 17 C 4.222678 5.598272 3.416899 2.976598 4.055161 18 H 4.819892 6.210223 4.231152 2.750031 3.775025 19 H 4.861326 6.217824 3.790439 4.056795 5.135635 16 17 18 19 16 H 0.000000 17 C 2.746860 0.000000 18 H 2.149215 1.081175 0.000000 19 H 3.775218 1.080832 1.803254 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 1.560005 -0.376316 -0.179766 2 6 0 0.679991 -1.554107 0.052777 3 6 0 -0.205274 0.821541 1.131678 4 6 0 1.051665 0.913776 0.359942 5 6 0 -0.121235 -1.599017 1.185913 6 1 0 -0.514859 -2.539509 1.558362 7 6 0 -0.571825 -0.376216 1.729690 8 1 0 -1.305883 -0.388382 2.538024 9 1 0 -0.623033 1.762023 1.496105 10 1 0 0.885022 -2.453322 -0.531031 11 16 0 -1.397920 0.372114 -0.788933 12 8 0 -2.759099 0.486404 -0.366899 13 8 0 -0.652457 -0.838531 -1.168302 14 6 0 1.676140 2.086692 0.176537 15 1 0 1.314619 3.021439 0.577049 16 1 0 2.597257 2.194359 -0.375586 17 6 0 2.730741 -0.513548 -0.816793 18 1 0 3.417436 0.304101 -0.986617 19 1 0 3.087372 -1.454349 -1.211642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587303 0.9422691 0.8590340 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 1 1 C 1S 0.07717 -0.33125 -0.20272 -0.31857 0.28880 2 1PX -0.03658 0.05967 -0.00520 -0.13755 0.07034 3 1PY 0.00483 -0.00398 -0.01202 -0.09002 -0.19269 4 1PZ 0.01454 -0.03319 -0.02213 0.06773 -0.07202 5 2 C 1S 0.08923 -0.31021 -0.14155 0.10935 0.37108 6 1PX -0.02672 0.01370 -0.03189 -0.12448 0.05111 7 1PY 0.03926 -0.09045 -0.02803 -0.04173 0.01024 8 1PZ 0.01722 -0.04571 -0.04840 0.11697 -0.00384 9 3 C 1S 0.14403 -0.26344 -0.17422 0.14106 -0.34807 10 1PX -0.01456 -0.06250 -0.03114 -0.09304 -0.05650 11 1PY -0.04761 0.08561 0.03548 -0.13506 -0.03350 12 1PZ -0.03498 0.02215 -0.00339 0.08527 0.01379 13 4 C 1S 0.09591 -0.31220 -0.20567 -0.29255 -0.33515 14 1PX -0.03572 0.02282 -0.00694 -0.14012 0.05903 15 1PY -0.02633 0.06634 0.01797 -0.06310 -0.17927 16 1PZ 0.00353 -0.00078 -0.00964 0.08623 -0.06571 17 5 C 1S 0.10120 -0.27315 -0.14399 0.35314 0.16291 18 1PX -0.00171 -0.03620 -0.02179 -0.02676 0.07561 19 1PY 0.04798 -0.09258 -0.04754 0.08847 -0.04913 20 1PZ -0.02354 0.05758 0.00837 0.00738 -0.09755 21 6 H 1S 0.02615 -0.07596 -0.04269 0.13015 0.06585 22 7 C 1S 0.13046 -0.26549 -0.16743 0.38709 -0.13406 23 1PX 0.01133 -0.06621 -0.03451 0.02426 -0.00239 24 1PY 0.01381 0.00092 -0.01111 -0.04452 -0.13034 25 1PZ -0.05633 0.08340 0.03585 -0.05445 0.00741 26 8 H 1S 0.03843 -0.07348 -0.05424 0.14774 -0.05682 27 9 H 1S 0.04679 -0.07390 -0.06398 0.03668 -0.16196 28 10 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17206 29 11 S 1S 0.60943 0.10617 0.10005 -0.04457 -0.02017 30 1PX -0.12720 -0.26904 0.26941 0.00178 -0.05262 31 1PY -0.16395 0.07768 -0.24165 0.01685 -0.02017 32 1PZ 0.06215 0.02619 -0.14683 0.04497 -0.02513 33 1D 0 -0.04558 -0.01299 -0.01206 0.00824 -0.00665 34 1D+1 -0.04295 -0.02580 0.00205 0.00744 -0.00662 35 1D-1 0.02214 -0.00052 0.02333 -0.00652 -0.00421 36 1D+2 0.03780 0.04198 -0.05626 -0.00151 0.00712 37 1D-2 -0.05142 0.00477 -0.04212 0.00734 -0.00321 38 12 O 1S 0.46274 0.40682 -0.38589 -0.02774 0.07630 39 1PX 0.25083 0.14053 -0.09903 -0.01003 0.00910 40 1PY -0.04851 -0.00709 -0.02095 0.00249 -0.00684 41 1PZ -0.07109 -0.05440 0.01866 0.01520 -0.01370 42 13 O 1S 0.38054 -0.21631 0.61731 -0.07581 0.03554 43 1PX -0.12129 -0.03939 -0.10596 0.01915 0.03749 44 1PY 0.16580 -0.03560 0.17025 -0.03688 -0.03338 45 1PZ 0.08653 -0.05815 0.03300 0.02403 0.02380 46 14 C 1S 0.02725 -0.13591 -0.11833 -0.31356 -0.33670 47 1PX -0.01406 0.03615 0.02339 0.02107 0.08533 48 1PY -0.01846 0.07562 0.05402 0.10386 0.07291 49 1PZ 0.00298 -0.00847 -0.00911 0.00723 -0.03916 50 15 H 1S 0.00969 -0.04320 -0.04042 -0.10477 -0.14793 51 16 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 52 17 C 1S 0.01832 -0.14987 -0.12289 -0.34720 0.30610 53 1PX -0.01550 0.07823 0.04867 0.08864 -0.09071 54 1PY 0.00215 -0.00970 -0.00982 -0.04352 -0.04507 55 1PZ 0.00751 -0.04285 -0.03232 -0.05187 0.03914 56 18 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.11433 -0.15251 -0.23521 -0.09447 0.19070 2 1PX 0.19105 0.21736 0.07348 0.05182 -0.08647 3 1PY 0.01454 0.05187 -0.27495 -0.00473 -0.16362 4 1PZ -0.09954 -0.09090 -0.11067 -0.01140 -0.00704 5 2 C 1S -0.33717 -0.19083 0.25701 0.01053 0.12449 6 1PX 0.09978 -0.10034 0.00884 -0.02737 0.19027 7 1PY 0.07615 -0.08592 -0.18247 -0.07815 0.11425 8 1PZ -0.08854 0.09584 -0.09867 0.12711 -0.14075 9 3 C 1S 0.27442 -0.24970 0.27639 0.03120 -0.13712 10 1PX -0.11084 -0.08293 -0.11754 -0.00700 -0.19284 11 1PY -0.09739 -0.06293 0.14262 0.07564 -0.14524 12 1PZ 0.10492 0.08882 0.10143 -0.12677 0.12189 13 4 C 1S -0.13669 -0.13257 -0.22260 -0.01152 -0.20529 14 1PX -0.08548 0.19021 -0.12510 -0.08292 0.15204 15 1PY -0.14360 0.18827 0.25550 0.04213 -0.01513 16 1PZ 0.03761 -0.06494 0.12051 0.01195 -0.10743 17 5 C 1S -0.25404 0.31612 -0.10317 0.12724 -0.23284 18 1PX -0.10201 -0.13684 0.08784 0.03480 0.00720 19 1PY 0.12108 0.02036 -0.09785 -0.09383 0.15078 20 1PZ 0.15136 0.15804 -0.14990 -0.04459 0.01540 21 6 H 1S -0.12288 0.19088 -0.04570 0.08861 -0.18384 22 7 C 1S 0.29101 0.27482 -0.05397 -0.15728 0.20192 23 1PX -0.03892 -0.05559 -0.02955 0.02269 -0.10865 24 1PY 0.18128 -0.22788 0.22439 -0.04587 0.08961 25 1PZ 0.02156 0.06785 -0.00051 -0.07957 0.08439 26 8 H 1S 0.15102 0.17473 -0.01382 -0.11608 0.17399 27 9 H 1S 0.11843 -0.10620 0.24489 0.03024 -0.06848 28 10 H 1S -0.14886 -0.08233 0.24118 -0.00364 0.06487 29 11 S 1S 0.03617 -0.02965 -0.05042 0.48303 0.18346 30 1PX 0.03570 -0.03718 -0.00153 0.07596 0.00604 31 1PY 0.00525 -0.05083 0.02051 0.04411 0.00631 32 1PZ 0.02394 -0.05018 0.04850 0.00855 -0.00188 33 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00292 34 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00190 35 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 36 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 37 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00176 38 12 O 1S -0.07644 0.00484 0.03287 -0.46372 -0.18802 39 1PX 0.00414 -0.01111 -0.01147 0.22392 0.10928 40 1PY 0.00240 -0.01337 0.00990 -0.00806 -0.01132 41 1PZ 0.01258 -0.01125 0.02395 -0.05704 -0.02905 42 13 O 1S 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1PZ 1.05871 21 6 H 1S 0.82742 22 7 C 1S 1.11122 23 1PX 0.96949 24 1PY 0.95410 25 1PZ 0.96206 26 8 H 1S 0.85344 27 9 H 1S 0.82859 28 10 H 1S 0.85487 29 11 S 1S 1.87621 30 1PX 0.78380 31 1PY 0.86205 32 1PZ 0.82469 33 1D 0 0.05996 34 1D+1 0.09233 35 1D-1 0.03759 36 1D+2 0.10778 37 1D-2 0.16573 38 12 O 1S 1.87575 39 1PX 1.44272 40 1PY 1.66677 41 1PZ 1.64345 42 13 O 1S 1.88900 43 1PX 1.56521 44 1PY 1.57739 45 1PZ 1.59257 46 14 C 1S 1.12079 47 1PX 1.11313 48 1PY 1.06564 49 1PZ 1.10122 50 15 H 1S 0.83867 51 16 H 1S 0.83810 52 17 C 1S 1.12360 53 1PX 1.03870 54 1PY 1.14753 55 1PZ 1.01776 56 18 H 1S 0.83967 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.349661 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900570 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353705 0.000000 6 H 0.000000 0.000000 0.000000 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2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.624181 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400776 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838672 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838104 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327582 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839671 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841807 Mulliken charges: 1 1 C -0.008084 2 C 0.122832 3 C -0.349661 4 C 0.099430 5 C -0.353705 6 H 0.172577 7 C 0.003131 8 H 0.146562 9 H 0.171412 10 H 0.145134 11 S 1.189855 12 O -0.628690 13 O -0.624181 14 C -0.400776 15 H 0.161328 16 H 0.161896 17 C -0.327582 18 H 0.160329 19 H 0.158193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008084 2 C 0.267965 3 C -0.178249 4 C 0.099430 5 C -0.181128 7 C 0.149693 11 S 1.189855 12 O -0.628690 13 O -0.624181 14 C -0.077552 17 C -0.009060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3389 Z= 0.0817 Tot= 2.4974 N-N= 3.477633729155D+02 E-N=-6.237544856853D+02 KE=-3.449010713068D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170724 -0.928016 2 O -1.109362 -1.039669 3 O -1.070082 -0.910548 4 O -1.018435 -1.022807 5 O -0.994989 -1.003381 6 O -0.902397 -0.909155 7 O -0.850858 -0.862412 8 O -0.774921 -0.775792 9 O -0.749826 -0.639444 10 O -0.719565 -0.713597 11 O -0.636353 -0.628320 12 O -0.612122 -0.580062 13 O -0.603499 -0.608337 14 O -0.586159 -0.493916 15 O -0.547634 -0.401873 16 O -0.543857 -0.468367 17 O -0.528226 -0.520684 18 O -0.521173 -0.435045 19 O -0.514937 -0.520580 20 O -0.494118 -0.478178 21 O -0.473590 -0.384964 22 O -0.457188 -0.441311 23 O -0.444282 -0.383691 24 O -0.437593 -0.394304 25 O -0.426626 -0.333368 26 O -0.405887 -0.387252 27 O -0.375557 -0.363649 28 O -0.350527 -0.278888 29 O -0.314149 -0.337443 30 V -0.032867 -0.297180 31 V -0.015017 -0.161511 32 V 0.014972 -0.156434 33 V 0.024363 -0.268614 34 V 0.047545 -0.207664 35 V 0.079105 -0.202488 36 V 0.097071 -0.079972 37 V 0.130781 -0.220405 38 V 0.134648 -0.223531 39 V 0.148245 -0.239207 40 V 0.163240 -0.183416 41 V 0.169335 -0.213330 42 V 0.184620 -0.243092 43 V 0.193206 -0.210254 44 V 0.202723 -0.185522 45 V 0.207499 -0.241321 46 V 0.209041 -0.240922 47 V 0.211130 -0.227794 48 V 0.215970 -0.239461 49 V 0.219398 -0.240652 50 V 0.221914 -0.234875 51 V 0.226227 -0.247090 52 V 0.233678 -0.249050 53 V 0.269973 -0.070477 54 V 0.280105 -0.125987 55 V 0.285791 -0.105894 56 V 0.291398 -0.109251 57 V 0.322463 -0.042694 Total kinetic energy from orbitals=-3.449010713068D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|FD915|13-Mar-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,1.5738296172,-0.298893 9348,-0.2007021701|C,0.7523433325,-1.5315046929,-0.0540024567|C,-0.251 8359569,0.718842178,1.1784695727|C,1.0010702488,0.9249487038,0.4223437 388|C,-0.0486985319,-1.6927498717,1.0686326441|H,-0.3964597541,-2.6745 967848,1.3739542725|C,-0.5604717415,-0.5334083481,1.6915134494|H,-1.29 51795781,-0.6365964656,2.4927306654|H,-0.7164236321,1.6106937671,1.603 4345051|H,1.0030086465,-2.3777103328,-0.6963117769|S,-1.4157719278,0.3 43443821,-0.7753645403|O,-2.7820459642,0.3618564758,-0.3547219717|O,-0 .6105207898,-0.800538355,-1.2316241167|C,1.5674391772,2.1368301751,0.3 228025919|H,1.1592086924,3.0232638775,0.7837162625|H,2.4835894717,2.32 68888207,-0.2151891124|C,2.7515942787,-0.3348487504,-0.8385397095|H,3. 3975882604,0.5251425325,-0.9482945769|H,3.1552241508,-1.2279408155,-1. 2942452713||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5.884 e-009|RMSF=4.699e-006|Dipole=0.965099,0.178363,0.0469804|PG=C01 [X(C8H 8O2S1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 20:00:12 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5738296172,-0.2988939348,-0.2007021701 C,0,0.7523433325,-1.5315046929,-0.0540024567 C,0,-0.2518359569,0.718842178,1.1784695727 C,0,1.0010702488,0.9249487038,0.4223437388 C,0,-0.0486985319,-1.6927498717,1.0686326441 H,0,-0.3964597541,-2.6745967848,1.3739542725 C,0,-0.5604717415,-0.5334083481,1.6915134494 H,0,-1.2951795781,-0.6365964656,2.4927306654 H,0,-0.7164236321,1.6106937671,1.6034345051 H,0,1.0030086465,-2.3777103328,-0.6963117769 S,0,-1.4157719278,0.343443821,-0.7753645403 O,0,-2.7820459642,0.3618564758,-0.3547219717 O,0,-0.6105207898,-0.800538355,-1.2316241167 C,0,1.5674391772,2.1368301751,0.3228025919 H,0,1.1592086924,3.0232638775,0.7837162625 H,0,2.4835894717,2.3268888207,-0.2151891124 C,0,2.7515942787,-0.3348487504,-0.8385397095 H,0,3.3975882604,0.5251425325,-0.9482945769 H,0,3.1552241508,-1.2279408155,-1.2942452713 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.488 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3399 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.9438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4778 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.388 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.305 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.3414 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4121 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4297 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.4715 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.302 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.6509 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 124.0392 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.6189 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 117.2085 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 90.9074 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 121.213 calculate D2E/DX2 analytically ! ! A8 A(5,2,13) 97.4121 calculate D2E/DX2 analytically ! ! A9 A(10,2,13) 95.5111 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.2288 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 116.4887 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 90.9812 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 119.9017 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 93.101 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 104.3659 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.2059 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 123.3317 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 121.4618 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 121.1515 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 118.0593 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 120.1632 calculate D2E/DX2 analytically ! ! A22 A(3,7,5) 119.8069 calculate D2E/DX2 analytically ! ! A23 A(3,7,8) 120.4023 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 119.3356 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 103.3601 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 96.4945 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 128.6238 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 119.2209 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.4098 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.675 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 123.517 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 123.4457 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0371 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -30.6232 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 165.1035 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 68.4339 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 148.3898 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -15.8834 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) -112.5531 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 4.1773 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) -176.1124 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -174.798 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,14) 4.9123 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -178.2701 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 1.5517 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) 0.6531 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) -179.525 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -159.7337 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 29.3234 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,6) 3.8952 calculate D2E/DX2 analytically ! ! D18 D(10,2,5,7) -167.0477 calculate D2E/DX2 analytically ! ! D19 D(13,2,5,6) 104.9687 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,7) -65.9742 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,11) -68.5625 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,11) 51.4717 calculate D2E/DX2 analytically ! ! D23 D(10,2,13,11) 173.9898 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,1) 23.6513 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,14) -156.0649 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,1) -177.1181 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,14) 3.1657 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -70.5119 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,14) 109.7718 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,5) -26.8809 calculate D2E/DX2 analytically ! ! D31 D(4,3,7,8) 160.9114 calculate D2E/DX2 analytically ! ! D32 D(9,3,7,5) 174.5955 calculate D2E/DX2 analytically ! ! D33 D(9,3,7,8) 2.3878 calculate D2E/DX2 analytically ! ! D34 D(11,3,7,5) 66.0663 calculate D2E/DX2 analytically ! ! D35 D(11,3,7,8) -106.1414 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,12) -169.02 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,13) 58.7006 calculate D2E/DX2 analytically ! ! D38 D(7,3,11,12) 70.6357 calculate D2E/DX2 analytically ! ! D39 D(7,3,11,13) -61.6437 calculate D2E/DX2 analytically ! ! D40 D(9,3,11,12) -51.3181 calculate D2E/DX2 analytically ! ! D41 D(9,3,11,13) 176.4025 calculate D2E/DX2 analytically ! ! D42 D(1,4,14,15) -179.2686 calculate D2E/DX2 analytically ! ! D43 D(1,4,14,16) -0.0301 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 0.4241 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,16) 179.6626 calculate D2E/DX2 analytically ! ! D46 D(2,5,7,3) -0.235 calculate D2E/DX2 analytically ! ! D47 D(2,5,7,8) 172.0561 calculate D2E/DX2 analytically ! ! D48 D(6,5,7,3) -171.2708 calculate D2E/DX2 analytically ! ! D49 D(6,5,7,8) 1.0203 calculate D2E/DX2 analytically ! ! D50 D(3,11,13,2) 6.5228 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,2) -106.3464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573830 -0.298894 -0.200702 2 6 0 0.752343 -1.531505 -0.054002 3 6 0 -0.251836 0.718842 1.178470 4 6 0 1.001070 0.924949 0.422344 5 6 0 -0.048699 -1.692750 1.068633 6 1 0 -0.396460 -2.674597 1.373954 7 6 0 -0.560472 -0.533408 1.691513 8 1 0 -1.295180 -0.636596 2.492731 9 1 0 -0.716424 1.610694 1.603435 10 1 0 1.003009 -2.377710 -0.696312 11 16 0 -1.415772 0.343444 -0.775365 12 8 0 -2.782046 0.361856 -0.354722 13 8 0 -0.610521 -0.800538 -1.231624 14 6 0 1.567439 2.136830 0.322803 15 1 0 1.159209 3.023264 0.783716 16 1 0 2.483589 2.326889 -0.215189 17 6 0 2.751594 -0.334849 -0.838540 18 1 0 3.397588 0.525143 -0.948295 19 1 0 3.155224 -1.227941 -1.294245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488519 0.000000 3 C 2.504188 2.755254 0.000000 4 C 1.487962 2.514545 1.477830 0.000000 5 C 2.487296 1.388516 2.422624 2.893449 0.000000 6 H 3.464902 2.159970 3.402140 3.976856 1.085441 7 C 2.861943 2.401355 1.388021 2.485158 1.412078 8 H 3.949663 3.388076 2.157096 3.463768 2.167309 9 H 3.485211 3.844188 1.091712 2.194312 3.412420 10 H 2.212000 1.091539 3.831198 3.486969 2.165707 11 S 3.111359 2.955760 2.305025 2.759308 3.068436 12 O 4.408397 4.020840 2.979946 3.902931 3.703854 13 O 2.466948 1.943837 2.871537 2.882732 2.530389 14 C 2.491355 3.776645 2.460207 1.341394 4.223014 15 H 3.489659 4.649003 2.730794 2.135070 4.876577 16 H 2.778958 4.232067 3.465639 2.137697 4.921197 17 C 1.339873 2.458554 3.768180 2.498250 3.650047 18 H 2.136358 3.467979 4.228350 2.789587 4.567706 19 H 2.135363 2.721064 4.638140 3.495996 4.008037 6 7 8 9 10 6 H 0.000000 7 C 2.170814 0.000000 8 H 2.492550 1.091967 0.000000 9 H 4.303342 2.151570 2.485180 0.000000 10 H 2.516477 3.398180 4.299202 4.914534 0.000000 11 S 3.842803 2.754250 3.414011 2.784546 3.641624 12 O 4.230767 3.150233 3.363877 3.108177 4.684928 13 O 3.216668 2.935745 3.790310 3.723280 2.318945 14 C 5.302042 3.678525 4.538179 2.670743 4.662430 15 H 5.935832 4.053556 4.726450 2.487024 5.602268 16 H 5.986227 4.591636 5.513091 3.749721 4.955487 17 C 4.503309 4.172574 5.250218 4.666425 2.692780 18 H 5.479596 4.873947 5.934001 4.961334 3.771480 19 H 4.671891 4.817004 5.873412 5.607500 2.512275 11 12 13 14 15 11 S 0.000000 12 O 1.429680 0.000000 13 O 1.471495 2.614506 0.000000 14 C 3.649898 4.746324 3.973397 0.000000 15 H 4.030223 4.890053 4.670653 1.079286 0.000000 16 H 4.410541 5.622076 4.515247 1.079300 1.799093 17 C 4.222678 5.598272 3.416899 2.976598 4.055161 18 H 4.819892 6.210223 4.231152 2.750031 3.775025 19 H 4.861326 6.217824 3.790439 4.056795 5.135635 16 17 18 19 16 H 0.000000 17 C 2.746860 0.000000 18 H 2.149215 1.081175 0.000000 19 H 3.775218 1.080832 1.803254 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 1.560005 -0.376316 -0.179766 2 6 0 0.679991 -1.554107 0.052777 3 6 0 -0.205274 0.821541 1.131678 4 6 0 1.051665 0.913776 0.359942 5 6 0 -0.121235 -1.599017 1.185913 6 1 0 -0.514859 -2.539509 1.558362 7 6 0 -0.571825 -0.376216 1.729690 8 1 0 -1.305883 -0.388382 2.538024 9 1 0 -0.623033 1.762023 1.496105 10 1 0 0.885022 -2.453322 -0.531031 11 16 0 -1.397920 0.372114 -0.788933 12 8 0 -2.759099 0.486404 -0.366899 13 8 0 -0.652457 -0.838531 -1.168302 14 6 0 1.676140 2.086692 0.176537 15 1 0 1.314619 3.021439 0.577049 16 1 0 2.597257 2.194359 -0.375586 17 6 0 2.730741 -0.513548 -0.816793 18 1 0 3.417436 0.304101 -0.986617 19 1 0 3.087372 -1.454349 -1.211642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587303 0.9422691 0.8590340 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.947981501244 -0.711134989435 -0.339707933250 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 1.284997130979 -2.936835991285 0.099734922639 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 -0.387911088163 1.552488018744 2.138562250123 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 1.987359393485 1.726785462007 0.680191496120 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 -0.229101426526 -3.021703791053 2.241051394250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -0.972942696267 -4.798975821710 2.944877015847 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 C7 Shell 7 SP 6 bf 22 - 25 -1.080592621231 -0.710946012332 3.268640743957 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 H8 Shell 8 S 6 bf 26 - 26 -2.467761096441 -0.733935186925 4.796170051727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.177362670150 3.329741176471 2.827228813263 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 28 - 28 1.672448427198 -4.636107497874 -1.003502528372 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 S11 Shell 11 SPD 6 bf 29 - 37 -2.641686140765 0.703193995096 -1.490867492013 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 O12 Shell 12 SP 6 bf 38 - 41 -5.213942316671 0.919170229624 -0.693339031322 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 O13 Shell 13 SP 6 bf 42 - 45 -1.232965344076 -1.584593588547 -2.207771386710 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 C14 Shell 14 SP 6 bf 46 - 49 3.167445135901 3.943276544992 0.333606954665 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 H15 Shell 15 S 6 bf 50 - 50 2.484269438036 5.709691876398 1.090463744596 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 4.908104282778 4.146736782231 -0.709754370043 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 C17 Shell 17 SP 6 bf 52 - 55 5.160351919978 -0.970464951893 -1.543515096860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.458017423636 0.574666937136 -1.864435589135 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 5.834286755418 -2.748321054347 -2.289672311279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7633729155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\endo_extra_work\endo_extra_new_transitionstate_attempt2.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) = 0.644061663121E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 1 1 C 1S 0.07717 -0.33125 -0.20272 -0.31857 0.28880 2 1PX -0.03658 0.05967 -0.00520 -0.13755 0.07034 3 1PY 0.00483 -0.00398 -0.01202 -0.09002 -0.19269 4 1PZ 0.01454 -0.03319 -0.02213 0.06773 -0.07202 5 2 C 1S 0.08923 -0.31021 -0.14155 0.10935 0.37108 6 1PX -0.02672 0.01370 -0.03189 -0.12448 0.05111 7 1PY 0.03926 -0.09045 -0.02803 -0.04173 0.01024 8 1PZ 0.01722 -0.04571 -0.04840 0.11697 -0.00384 9 3 C 1S 0.14403 -0.26344 -0.17422 0.14106 -0.34807 10 1PX -0.01456 -0.06250 -0.03114 -0.09304 -0.05650 11 1PY -0.04761 0.08561 0.03548 -0.13506 -0.03350 12 1PZ -0.03498 0.02215 -0.00339 0.08527 0.01379 13 4 C 1S 0.09591 -0.31220 -0.20567 -0.29255 -0.33515 14 1PX -0.03572 0.02282 -0.00694 -0.14012 0.05903 15 1PY -0.02633 0.06634 0.01797 -0.06310 -0.17927 16 1PZ 0.00353 -0.00078 -0.00964 0.08623 -0.06571 17 5 C 1S 0.10120 -0.27315 -0.14399 0.35314 0.16291 18 1PX -0.00171 -0.03620 -0.02179 -0.02676 0.07561 19 1PY 0.04798 -0.09258 -0.04754 0.08847 -0.04913 20 1PZ -0.02354 0.05758 0.00837 0.00738 -0.09755 21 6 H 1S 0.02615 -0.07596 -0.04269 0.13015 0.06585 22 7 C 1S 0.13046 -0.26549 -0.16743 0.38709 -0.13406 23 1PX 0.01133 -0.06621 -0.03451 0.02426 -0.00239 24 1PY 0.01381 0.00092 -0.01111 -0.04452 -0.13034 25 1PZ -0.05633 0.08340 0.03585 -0.05445 0.00741 26 8 H 1S 0.03843 -0.07348 -0.05424 0.14774 -0.05682 27 9 H 1S 0.04679 -0.07390 -0.06398 0.03668 -0.16196 28 10 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17206 29 11 S 1S 0.60943 0.10617 0.10005 -0.04457 -0.02017 30 1PX -0.12720 -0.26904 0.26941 0.00178 -0.05262 31 1PY -0.16395 0.07768 -0.24165 0.01685 -0.02017 32 1PZ 0.06215 0.02619 -0.14683 0.04497 -0.02513 33 1D 0 -0.04558 -0.01299 -0.01206 0.00824 -0.00665 34 1D+1 -0.04295 -0.02580 0.00205 0.00744 -0.00662 35 1D-1 0.02214 -0.00052 0.02333 -0.00652 -0.00421 36 1D+2 0.03780 0.04198 -0.05626 -0.00151 0.00712 37 1D-2 -0.05142 0.00477 -0.04212 0.00734 -0.00321 38 12 O 1S 0.46274 0.40682 -0.38589 -0.02774 0.07630 39 1PX 0.25083 0.14053 -0.09903 -0.01003 0.00910 40 1PY -0.04851 -0.00709 -0.02095 0.00249 -0.00684 41 1PZ -0.07109 -0.05440 0.01866 0.01520 -0.01370 42 13 O 1S 0.38054 -0.21631 0.61731 -0.07581 0.03554 43 1PX -0.12129 -0.03939 -0.10596 0.01915 0.03749 44 1PY 0.16580 -0.03560 0.17025 -0.03688 -0.03338 45 1PZ 0.08653 -0.05815 0.03300 0.02403 0.02380 46 14 C 1S 0.02725 -0.13591 -0.11833 -0.31356 -0.33670 47 1PX -0.01406 0.03615 0.02339 0.02107 0.08533 48 1PY -0.01846 0.07562 0.05402 0.10386 0.07291 49 1PZ 0.00298 -0.00847 -0.00911 0.00723 -0.03916 50 15 H 1S 0.00969 -0.04320 -0.04042 -0.10477 -0.14793 51 16 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 52 17 C 1S 0.01832 -0.14987 -0.12289 -0.34720 0.30610 53 1PX -0.01550 0.07823 0.04867 0.08864 -0.09071 54 1PY 0.00215 -0.00970 -0.00982 -0.04352 -0.04507 55 1PZ 0.00751 -0.04285 -0.03232 -0.05187 0.03914 56 18 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.11433 -0.15251 -0.23521 -0.09447 0.19070 2 1PX 0.19105 0.21736 0.07348 0.05182 -0.08647 3 1PY 0.01454 0.05187 -0.27495 -0.00473 -0.16362 4 1PZ -0.09954 -0.09090 -0.11067 -0.01140 -0.00704 5 2 C 1S -0.33717 -0.19083 0.25701 0.01053 0.12449 6 1PX 0.09978 -0.10034 0.00884 -0.02737 0.19027 7 1PY 0.07615 -0.08592 -0.18247 -0.07815 0.11425 8 1PZ -0.08854 0.09584 -0.09867 0.12711 -0.14075 9 3 C 1S 0.27442 -0.24970 0.27639 0.03120 -0.13712 10 1PX -0.11084 -0.08293 -0.11754 -0.00700 -0.19284 11 1PY -0.09739 -0.06293 0.14262 0.07564 -0.14524 12 1PZ 0.10492 0.08882 0.10143 -0.12677 0.12189 13 4 C 1S -0.13669 -0.13257 -0.22260 -0.01152 -0.20529 14 1PX -0.08548 0.19021 -0.12510 -0.08292 0.15204 15 1PY -0.14360 0.18827 0.25550 0.04213 -0.01513 16 1PZ 0.03761 -0.06494 0.12051 0.01195 -0.10743 17 5 C 1S -0.25404 0.31612 -0.10317 0.12724 -0.23284 18 1PX -0.10201 -0.13684 0.08784 0.03480 0.00720 19 1PY 0.12108 0.02036 -0.09785 -0.09383 0.15078 20 1PZ 0.15136 0.15804 -0.14990 -0.04459 0.01540 21 6 H 1S -0.12288 0.19088 -0.04570 0.08861 -0.18384 22 7 C 1S 0.29101 0.27482 -0.05397 -0.15728 0.20192 23 1PX -0.03892 -0.05559 -0.02955 0.02269 -0.10865 24 1PY 0.18128 -0.22788 0.22439 -0.04587 0.08961 25 1PZ 0.02156 0.06785 -0.00051 -0.07957 0.08439 26 8 H 1S 0.15102 0.17473 -0.01382 -0.11608 0.17399 27 9 H 1S 0.11843 -0.10620 0.24489 0.03024 -0.06848 28 10 H 1S -0.14886 -0.08233 0.24118 -0.00364 0.06487 29 11 S 1S 0.03617 -0.02965 -0.05042 0.48303 0.18346 30 1PX 0.03570 -0.03718 -0.00153 0.07596 0.00604 31 1PY 0.00525 -0.05083 0.02051 0.04411 0.00631 32 1PZ 0.02394 -0.05018 0.04850 0.00855 -0.00188 33 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00292 34 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00190 35 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 36 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 37 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00176 38 12 O 1S -0.07644 0.00484 0.03287 -0.46372 -0.18802 39 1PX 0.00414 -0.01111 -0.01147 0.22392 0.10928 40 1PY 0.00240 -0.01337 0.00990 -0.00806 -0.01132 41 1PZ 0.01258 -0.01125 0.02395 -0.05704 -0.02905 42 13 O 1S -0.03826 0.04952 0.10101 -0.46682 -0.17066 43 1PX -0.03848 -0.07465 0.06044 -0.15650 -0.00900 44 1PY 0.04798 0.00618 -0.09038 0.24143 0.09270 45 1PZ -0.03249 -0.03576 0.01851 0.06527 0.03340 46 14 C 1S -0.31828 0.32232 0.18888 -0.03287 0.23912 47 1PX 0.02456 0.07423 -0.01269 -0.03138 0.14364 48 1PY 0.02427 0.04531 0.17895 0.01048 0.16597 49 1PZ -0.00797 -0.03195 0.03875 0.00528 -0.06505 50 15 H 1S -0.14102 0.15068 0.19036 -0.00360 0.15956 51 16 H 1S -0.12579 0.20263 0.08858 -0.02818 0.20767 52 17 C 1S 0.36801 0.26029 0.17630 0.10777 -0.22133 53 1PX -0.01916 0.08248 0.11023 0.07725 -0.20027 54 1PY 0.00185 0.04000 -0.12429 -0.01256 -0.03579 55 1PZ 0.01034 -0.03103 -0.08889 -0.03646 0.08852 56 18 H 1S 0.15699 0.17645 0.08390 0.07626 -0.19597 57 19 H 1S 0.16219 0.12233 0.18649 0.08053 -0.14874 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 1 1 C 1S -0.10335 -0.06979 0.18700 0.04989 0.00995 2 1PX -0.12875 0.01821 0.19208 -0.06248 0.10238 3 1PY 0.02647 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51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83810 52 17 C 1S 0.00000 1.12360 53 1PX 0.00000 0.00000 1.03870 54 1PY 0.00000 0.00000 0.00000 1.14753 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01776 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 0.83967 57 19 H 1S 0.00000 0.84181 Gross orbital populations: 1 1 1 C 1S 1.10002 2 1PX 0.96570 3 1PY 0.96930 4 1PZ 0.97306 5 2 C 1S 1.12800 6 1PX 0.85589 7 1PY 0.99624 8 1PZ 0.89704 9 3 C 1S 1.12157 10 1PX 1.06008 11 1PY 1.07334 12 1PZ 1.09467 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93960 17 5 C 1S 1.10465 18 1PX 1.12402 19 1PY 1.06633 20 1PZ 1.05871 21 6 H 1S 0.82742 22 7 C 1S 1.11122 23 1PX 0.96949 24 1PY 0.95410 25 1PZ 0.96206 26 8 H 1S 0.85344 27 9 H 1S 0.82859 28 10 H 1S 0.85487 29 11 S 1S 1.87621 30 1PX 0.78380 31 1PY 0.86205 32 1PZ 0.82469 33 1D 0 0.05996 34 1D+1 0.09233 35 1D-1 0.03759 36 1D+2 0.10778 37 1D-2 0.16573 38 12 O 1S 1.87575 39 1PX 1.44272 40 1PY 1.66677 41 1PZ 1.64345 42 13 O 1S 1.88900 43 1PX 1.56521 44 1PY 1.57739 45 1PZ 1.59257 46 14 C 1S 1.12079 47 1PX 1.11313 48 1PY 1.06564 49 1PZ 1.10122 50 15 H 1S 0.83867 51 16 H 1S 0.83810 52 17 C 1S 1.12360 53 1PX 1.03870 54 1PY 1.14753 55 1PZ 1.01776 56 18 H 1S 0.83967 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.349661 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900570 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353705 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827423 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.996869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828588 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854866 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810145 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628690 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.624181 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400776 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838672 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838104 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327582 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839671 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841807 Mulliken charges: 1 1 C -0.008084 2 C 0.122832 3 C -0.349661 4 C 0.099430 5 C -0.353705 6 H 0.172577 7 C 0.003131 8 H 0.146562 9 H 0.171412 10 H 0.145134 11 S 1.189855 12 O -0.628690 13 O -0.624181 14 C -0.400776 15 H 0.161328 16 H 0.161896 17 C -0.327582 18 H 0.160329 19 H 0.158193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008084 2 C 0.267965 3 C -0.178249 4 C 0.099430 5 C -0.181128 7 C 0.149693 11 S 1.189855 12 O -0.628690 13 O -0.624181 14 C -0.077552 17 C -0.009060 APT charges: 1 1 C -0.023547 2 C 0.338988 3 C -0.612377 4 C 0.219169 5 C -0.744469 6 H 0.217045 7 C 0.309495 8 H 0.163264 9 H 0.185970 10 H 0.145213 11 S 1.275784 12 O -0.762028 13 O -0.566491 14 C -0.519291 15 H 0.218240 16 H 0.170378 17 C -0.397917 18 H 0.166712 19 H 0.215834 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023547 2 C 0.484201 3 C -0.426407 4 C 0.219169 5 C -0.527424 7 C 0.472759 11 S 1.275784 12 O -0.762028 13 O -0.566491 14 C -0.130674 17 C -0.015371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3389 Z= 0.0817 Tot= 2.4974 N-N= 3.477633729155D+02 E-N=-6.237544856840D+02 KE=-3.449010713650D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170724 -0.928016 2 O -1.109362 -1.039669 3 O -1.070082 -0.910548 4 O -1.018435 -1.022807 5 O -0.994989 -1.003381 6 O -0.902397 -0.909155 7 O -0.850858 -0.862412 8 O -0.774921 -0.775792 9 O -0.749826 -0.639444 10 O -0.719565 -0.713597 11 O -0.636353 -0.628320 12 O -0.612122 -0.580062 13 O -0.603499 -0.608337 14 O -0.586159 -0.493916 15 O -0.547634 -0.401873 16 O -0.543857 -0.468367 17 O -0.528226 -0.520684 18 O -0.521173 -0.435045 19 O -0.514937 -0.520580 20 O -0.494118 -0.478178 21 O -0.473590 -0.384964 22 O -0.457188 -0.441311 23 O -0.444282 -0.383691 24 O -0.437593 -0.394304 25 O -0.426626 -0.333368 26 O -0.405887 -0.387252 27 O -0.375557 -0.363649 28 O -0.350527 -0.278888 29 O -0.314149 -0.337443 30 V -0.032867 -0.297180 31 V -0.015017 -0.161511 32 V 0.014972 -0.156434 33 V 0.024363 -0.268614 34 V 0.047545 -0.207664 35 V 0.079105 -0.202488 36 V 0.097071 -0.079972 37 V 0.130781 -0.220405 38 V 0.134648 -0.223531 39 V 0.148245 -0.239207 40 V 0.163240 -0.183416 41 V 0.169335 -0.213330 42 V 0.184620 -0.243092 43 V 0.193206 -0.210254 44 V 0.202723 -0.185522 45 V 0.207499 -0.241321 46 V 0.209041 -0.240922 47 V 0.211130 -0.227794 48 V 0.215970 -0.239461 49 V 0.219398 -0.240652 50 V 0.221914 -0.234875 51 V 0.226227 -0.247090 52 V 0.233678 -0.249050 53 V 0.269973 -0.070477 54 V 0.280105 -0.125987 55 V 0.285791 -0.105894 56 V 0.291398 -0.109251 57 V 0.322463 -0.042694 Total kinetic energy from orbitals=-3.449010713650D+01 Exact polarizability: 120.730 -11.411 119.327 -18.441 3.489 76.852 Approx polarizability: 95.242 -15.575 98.096 -20.928 3.373 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.3819 -1.4371 -1.1317 -0.1891 0.2168 0.4243 Low frequencies --- 1.7544 57.3859 91.8990 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2505055 41.3793963 34.4250730 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.3819 57.3859 91.8990 Red. masses -- 9.1970 3.7855 7.4141 Frc consts -- 1.1138 0.0073 0.0369 IR Inten -- 35.5238 0.1060 6.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 2 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 3 6 0.20 0.01 0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 4 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 5 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 0.10 -0.11 0.06 6 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 7 6 0.00 0.08 0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 8 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 9 1 0.11 0.04 0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 10 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 11 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 12 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 13 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 -0.06 -0.16 0.13 14 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 15 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 16 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 17 6 0.00 0.02 -0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 18 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 19 1 0.04 0.02 0.03 0.21 -0.08 0.34 -0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7929 175.8497 222.9849 Red. masses -- 6.3135 10.7399 5.6714 Frc consts -- 0.0791 0.1957 0.1661 IR Inten -- 4.2274 6.3303 16.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 2 6 -0.06 -0.04 0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 3 6 0.01 -0.01 0.14 0.11 -0.02 0.10 0.19 0.08 0.29 4 6 -0.04 -0.03 0.05 0.06 -0.03 0.00 0.04 0.09 0.09 5 6 -0.13 -0.02 0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 6 1 -0.19 -0.01 0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 7 6 -0.07 -0.01 0.09 0.20 -0.02 0.14 0.10 0.05 0.13 8 1 -0.08 0.00 0.08 0.33 -0.04 0.25 0.19 0.02 0.21 9 1 0.07 -0.01 0.19 0.16 -0.02 0.15 0.23 0.07 0.35 10 1 -0.06 -0.05 0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 11 16 0.14 0.10 0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 12 8 0.09 -0.22 -0.04 -0.35 -0.12 -0.55 0.06 -0.06 -0.05 13 8 0.23 0.17 -0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 14 6 -0.15 -0.01 -0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 15 1 -0.16 0.01 -0.23 0.16 -0.04 0.02 0.18 0.07 0.11 16 1 -0.23 -0.01 -0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 17 6 -0.19 -0.03 -0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 18 1 -0.24 -0.02 -0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 19 1 -0.26 -0.03 -0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7386 307.3353 329.3003 Red. masses -- 4.4659 12.7459 2.6944 Frc consts -- 0.1803 0.7093 0.1721 IR Inten -- 0.1931 57.4625 7.5137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 0.06 0.03 -0.01 2 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 0.04 0.04 0.01 3 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.02 4 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 0.06 0.04 -0.01 5 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 0.01 -0.04 6 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 -0.04 0.01 -0.08 7 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 -0.02 0.01 -0.05 8 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 -0.07 0.02 -0.10 9 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 0.05 0.00 -0.01 10 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 0.06 0.03 0.01 11 16 0.01 0.08 -0.14 0.18 0.30 -0.02 0.03 0.01 0.04 12 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 -0.03 -0.02 13 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 -0.06 -0.03 0.01 14 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 -0.14 0.17 0.10 15 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 -0.37 0.05 0.19 16 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 -0.15 0.43 0.15 17 6 -0.04 -0.10 0.08 0.04 0.16 0.05 0.01 -0.24 -0.05 18 1 0.02 -0.15 0.10 -0.06 0.27 0.15 0.18 -0.42 -0.17 19 1 -0.05 -0.15 0.18 0.20 0.23 0.03 -0.22 -0.37 0.03 10 11 12 A A A Frequencies -- 340.1491 402.0486 429.1159 Red. masses -- 11.7561 2.5723 3.0363 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 82.0070 0.1844 7.8613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 -0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 2 6 0.01 -0.08 0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 3 6 -0.13 0.06 -0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 4 6 -0.15 0.03 -0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 5 6 -0.02 0.07 -0.01 0.14 -0.06 0.03 0.03 0.03 0.03 6 1 -0.04 0.10 0.07 0.36 -0.11 0.13 0.05 0.01 0.02 7 6 0.03 0.09 0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 8 1 0.17 0.11 0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 9 1 -0.12 0.09 -0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 10 1 0.02 -0.11 0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 11 16 0.19 -0.09 0.37 0.01 -0.01 0.02 0.00 0.00 0.01 12 8 0.04 0.01 -0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 8 -0.13 0.00 -0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 14 6 0.03 -0.03 0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 15 1 0.13 -0.04 0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 16 1 0.09 -0.06 0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 17 6 -0.02 0.05 0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 18 1 -0.12 0.13 0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 19 1 0.19 0.04 0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9068 492.4208 550.1904 Red. masses -- 2.7985 3.6326 3.5550 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3071 3.6355 2.4779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 0.09 0.06 -0.03 2 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 -0.09 0.18 0.11 3 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 0.05 -0.20 -0.06 4 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 0.08 0.04 -0.04 5 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 -0.10 -0.07 0.14 6 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 -0.15 0.02 7 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 -0.11 -0.11 0.12 8 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 -0.14 0.05 0.08 9 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 0.04 -0.19 -0.08 10 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 -0.12 0.18 0.07 11 16 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 12 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 13 8 0.01 0.00 0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.10 14 6 0.08 0.08 -0.01 0.02 0.16 0.00 0.07 0.06 -0.03 15 1 0.07 0.15 -0.19 -0.16 0.05 0.11 0.26 0.01 0.26 16 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 -0.11 0.11 -0.33 17 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 0.10 0.03 -0.04 18 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 -0.07 0.09 -0.40 19 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 0.27 -0.06 0.32 16 17 18 A A A Frequencies -- 599.2454 604.6154 721.5765 Red. masses -- 1.1494 1.4050 3.4744 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.5071 4.0181 4.1276 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 2 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 3 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 4 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 5 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 6 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 7 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 8 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 9 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 10 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 14 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 15 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 16 1 0.31 -0.08 0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 17 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 18 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 19 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7270 824.2725 840.9516 Red. masses -- 1.3367 5.2223 3.0403 Frc consts -- 0.4837 2.0905 1.2668 IR Inten -- 115.6806 0.1226 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.04 0.08 -0.15 -0.09 0.11 0.05 2 6 0.02 -0.01 -0.01 -0.09 0.10 0.14 0.04 0.18 0.03 3 6 0.00 0.02 -0.01 -0.06 0.21 0.02 0.12 -0.06 -0.09 4 6 0.01 -0.01 0.02 -0.04 -0.04 0.15 0.02 -0.15 -0.03 5 6 -0.06 0.02 -0.03 -0.11 -0.27 0.13 0.05 0.02 0.01 6 1 0.41 -0.04 0.31 -0.25 -0.16 0.19 -0.14 -0.01 -0.29 7 6 -0.03 -0.01 -0.04 0.19 0.01 -0.24 0.06 0.02 -0.04 8 1 0.32 0.04 0.28 0.27 0.14 -0.14 -0.08 0.14 -0.16 9 1 0.31 0.01 0.36 -0.03 0.12 0.25 0.31 0.02 -0.04 10 1 0.40 -0.14 0.34 -0.16 0.19 -0.04 0.21 0.22 0.02 11 16 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 8 -0.05 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 13 8 0.03 -0.07 -0.06 0.00 -0.01 -0.02 0.01 -0.01 0.00 14 6 0.00 -0.01 0.00 -0.09 -0.08 0.04 -0.04 -0.18 -0.01 15 1 -0.01 -0.02 0.02 0.02 0.02 -0.13 -0.33 -0.33 0.12 16 1 -0.04 0.01 -0.05 -0.11 -0.30 -0.06 -0.06 0.08 0.05 17 6 0.00 0.00 0.01 0.14 0.02 -0.06 -0.13 0.07 0.09 18 1 -0.02 0.00 -0.06 0.29 -0.12 -0.08 0.01 -0.10 -0.02 19 1 -0.01 -0.01 0.02 0.08 -0.07 0.06 -0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5506 920.2076 945.9450 Red. masses -- 2.6214 1.4089 1.5571 Frc consts -- 1.1517 0.7029 0.8209 IR Inten -- 4.6584 4.4365 7.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 2 6 -0.01 0.04 0.01 0.03 0.00 0.02 -0.01 0.14 0.02 3 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 4 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 6 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 7 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 8 1 0.34 0.07 0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 9 1 -0.05 0.01 -0.18 0.47 -0.01 0.55 -0.16 0.01 -0.05 10 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 11 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 12 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 13 8 -0.11 0.18 0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 14 6 0.00 -0.03 -0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 15 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 16 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 17 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 18 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 19 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0922 981.7903 988.0785 Red. masses -- 1.5578 1.6258 1.5649 Frc consts -- 0.8285 0.9233 0.9002 IR Inten -- 3.4851 13.4442 44.0829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 2 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 3 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 4 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 6 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 7 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 8 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 9 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.29 10 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 11 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 12 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 13 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 14 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 15 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 16 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 17 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 18 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 19 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0048 1039.1608 1137.3082 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1732 115.9220 13.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.02 -0.01 0.05 0.00 -0.02 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.07 0.00 4 6 -0.03 0.01 -0.05 0.01 0.00 0.01 -0.03 0.03 0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 6 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.07 0.22 0.16 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.04 -0.10 8 1 0.03 0.01 0.03 -0.01 0.00 -0.01 0.10 -0.14 -0.06 9 1 -0.06 0.00 -0.08 0.02 0.00 0.03 -0.42 -0.39 0.29 10 1 0.03 0.00 0.01 0.06 -0.01 0.03 -0.48 -0.25 0.33 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 -0.02 0.14 -0.02 0.01 -0.04 0.01 -0.02 -0.01 15 1 -0.33 0.11 -0.56 0.11 -0.03 0.18 -0.07 -0.06 0.03 16 1 -0.34 0.08 -0.55 0.11 -0.03 0.17 0.01 0.02 0.01 17 6 -0.02 0.01 -0.05 -0.07 0.03 -0.14 0.00 0.01 0.00 18 1 0.10 -0.04 0.18 0.30 -0.13 0.57 0.00 0.00 0.01 19 1 0.09 -0.04 0.18 0.30 -0.13 0.58 -0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7269 1160.5705 1182.5774 Red. masses -- 1.4846 11.1946 1.0783 Frc consts -- 1.1502 8.8839 0.8885 IR Inten -- 40.8575 200.9757 2.6816 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 2 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 3 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 6 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 7 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 8 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 9 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 10 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 11 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 12 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 13 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 14 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 15 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 16 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 17 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 18 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 19 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5291 1305.5680 1328.9160 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2952 IR Inten -- 0.3018 15.3376 17.5578 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.02 0.01 -0.06 -0.01 0.04 0.07 -0.01 2 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 0.01 -0.02 -0.03 3 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.04 0.00 4 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 0.07 -0.01 -0.04 5 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.01 6 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 -0.03 -0.01 0.03 7 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 0.03 8 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 -0.03 0.01 0.03 9 1 0.47 0.33 -0.39 0.11 0.12 -0.10 -0.12 -0.05 0.10 10 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 -0.10 -0.11 0.07 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 15 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 -0.32 -0.18 0.17 16 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 -0.50 -0.10 17 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 18 1 -0.07 0.06 0.05 -0.18 0.19 0.13 -0.33 0.35 0.25 19 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 -0.36 -0.22 0.14 37 38 39 A A A Frequencies -- 1344.2710 1371.2828 1435.2597 Red. masses -- 1.3860 2.4112 4.2109 Frc consts -- 1.4757 2.6714 5.1108 IR Inten -- 5.1507 31.9585 6.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 2 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 3 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 4 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 6 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 7 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 8 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 9 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 10 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 15 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 16 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 17 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 18 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 19 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9960 1604.9089 1763.8535 Red. masses -- 10.2213 8.7245 9.9427 Frc consts -- 13.5499 13.2401 18.2256 IR Inten -- 258.6599 48.8253 7.7118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 2 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 6 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 7 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 8 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 9 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 10 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 11 16 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 15 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 16 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 17 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 18 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.08 -0.10 0.02 19 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 43 44 45 A A A Frequencies -- 1768.1943 2723.4161 2729.5726 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0617 4.7830 4.8046 IR Inten -- 7.0372 37.1297 41.5649 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 9 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 10 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 0.22 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 15 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 16 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 17 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 18 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 19 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1520 2739.2783 2750.0860 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5954 34.8364 135.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 7 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 8 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 9 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 10 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 15 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 19 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2437 2780.2965 2790.1340 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5164 217.5075 151.8344 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 0.02 0.06 -0.02 7 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.00 -0.15 -0.01 0.00 0.01 0.03 0.00 -0.03 9 1 0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 -0.05 -0.02 10 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 -0.01 0.03 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.02 0.00 0.03 0.05 -0.01 15 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 0.22 -0.58 -0.25 16 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 -0.53 -0.06 0.32 17 6 -0.01 0.00 0.00 -0.05 0.01 0.03 0.02 0.00 -0.01 18 1 0.06 0.08 -0.02 0.39 0.46 -0.10 -0.17 -0.20 0.04 19 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 -0.10 0.25 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.827721915.313992100.89610 X 0.99861 0.02362 -0.04719 Y -0.02260 0.99950 0.02200 Z 0.04769 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55873 0.94227 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.2 (Joules/Mol) 82.43265 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.22 209.76 253.01 320.83 (Kelvin) 376.58 442.19 473.79 489.40 578.46 617.40 654.51 708.48 791.60 862.18 869.91 1038.19 1127.61 1185.94 1209.94 1242.46 1323.97 1361.00 1366.97 1412.58 1421.62 1476.19 1495.12 1636.33 1649.88 1669.80 1701.46 1790.60 1878.42 1912.01 1934.10 1972.97 2065.02 2158.16 2309.10 2537.79 2544.03 3918.38 3927.24 3936.71 3941.21 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103202D-43 -43.986312 -101.282225 Total V=0 0.273633D+17 16.437168 37.847979 Vib (Bot) 0.156021D-57 -57.806816 -133.105114 Vib (Bot) 1 0.359956D+01 0.556250 1.280813 Vib (Bot) 2 0.223655D+01 0.349578 0.804933 Vib (Bot) 3 0.139247D+01 0.143785 0.331078 Vib (Bot) 4 0.114379D+01 0.058347 0.134348 Vib (Bot) 5 0.885956D+00 -0.052588 -0.121088 Vib (Bot) 6 0.741447D+00 -0.129920 -0.299152 Vib (Bot) 7 0.616214D+00 -0.210268 -0.484161 Vib (Bot) 8 0.567648D+00 -0.245921 -0.566254 Vib (Bot) 9 0.545842D+00 -0.262933 -0.605426 Vib (Bot) 10 0.442655D+00 -0.353935 -0.814965 Vib (Bot) 11 0.406321D+00 -0.391131 -0.900611 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.336004D+00 -0.473655 -1.090632 Vib (Bot) 14 0.285181D+00 -0.544879 -1.254631 Vib (Bot) 15 0.249373D+00 -0.603150 -1.388805 Vib (Bot) 16 0.245793D+00 -0.609430 -1.403264 Vib (V=0) 0.413679D+03 2.616663 6.025090 Vib (V=0) 1 0.413412D+01 0.616384 1.419275 Vib (V=0) 2 0.279176D+01 0.445877 1.026671 Vib (V=0) 3 0.197952D+01 0.296559 0.682852 Vib (V=0) 4 0.174830D+01 0.242616 0.558645 Vib (V=0) 5 0.151731D+01 0.181074 0.416939 Vib (V=0) 6 0.139428D+01 0.144351 0.332381 Vib (V=0) 7 0.129355D+01 0.111783 0.257390 Vib (V=0) 8 0.125645D+01 0.099147 0.228294 Vib (V=0) 9 0.124023D+01 0.093503 0.215298 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114428D+01 0.058532 0.134776 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110241D+01 0.042343 0.097499 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772664D+06 5.887991 13.557600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003985 -0.000001466 0.000000590 2 6 -0.000001927 -0.000003950 0.000012309 3 6 0.000000150 0.000002044 0.000007588 4 6 0.000001288 0.000001053 -0.000000625 5 6 0.000007216 -0.000002332 -0.000010758 6 1 -0.000000256 -0.000000052 -0.000000483 7 6 -0.000001489 0.000005778 0.000005642 8 1 -0.000000324 0.000000070 -0.000000713 9 1 0.000001760 0.000002070 0.000001957 10 1 -0.000002843 0.000001322 -0.000000765 11 16 0.000004508 -0.000017026 -0.000008454 12 8 -0.000001275 -0.000001338 -0.000000238 13 8 -0.000012231 0.000012785 -0.000006235 14 6 0.000000022 0.000001040 0.000000752 15 1 0.000000127 0.000000093 0.000000035 16 1 0.000000113 0.000000024 -0.000000009 17 6 0.000001129 -0.000000063 -0.000000655 18 1 0.000000055 -0.000000117 -0.000000032 19 1 -0.000000009 0.000000064 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017026 RMS 0.000004698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013472 RMS 0.000002481 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03951 0.00197 0.00542 0.01030 0.01101 Eigenvalues --- 0.01471 0.01598 0.01781 0.01879 0.01949 Eigenvalues --- 0.02258 0.02423 0.02629 0.03171 0.04168 Eigenvalues --- 0.04363 0.04446 0.04895 0.05911 0.06552 Eigenvalues --- 0.06903 0.07358 0.08521 0.08583 0.09901 Eigenvalues --- 0.10373 0.10654 0.10713 0.10789 0.12766 Eigenvalues --- 0.14661 0.15050 0.16893 0.25871 0.26170 Eigenvalues --- 0.26761 0.26843 0.26967 0.27634 0.27935 Eigenvalues --- 0.28062 0.32376 0.34330 0.35817 0.38360 Eigenvalues --- 0.44618 0.50380 0.51258 0.58653 0.75687 Eigenvalues --- 0.76550 Eigenvectors required to have negative eigenvalues: R6 R10 R16 D16 D1 1 -0.73398 -0.45090 0.15661 0.14909 -0.14621 D15 D30 D24 R4 R13 1 0.13784 -0.12796 0.11950 0.11726 -0.11717 Angle between quadratic step and forces= 81.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014553 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81289 0.00000 0.00000 0.00002 0.00002 2.81291 R2 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R3 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R4 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67332 0.00001 0.00000 -0.00027 -0.00027 3.67305 R7 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R8 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 4.35587 0.00001 0.00000 0.00006 0.00006 4.35592 R11 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R12 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R13 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R14 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R15 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R16 2.78072 -0.00001 0.00000 0.00001 0.00001 2.78073 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R20 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01237 A2 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A3 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A4 2.08774 0.00000 0.00000 -0.00004 -0.00004 2.08770 A5 2.04567 0.00000 0.00000 0.00001 0.00001 2.04569 A6 1.58663 0.00000 0.00000 0.00009 0.00009 1.58672 A7 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A8 1.70016 0.00000 0.00000 0.00008 0.00008 1.70025 A9 1.66698 0.00000 0.00000 -0.00008 -0.00008 1.66690 A10 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A11 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A12 1.58792 0.00000 0.00000 0.00004 0.00004 1.58796 A13 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A14 1.62492 0.00000 0.00000 -0.00007 -0.00007 1.62485 A15 1.82153 0.00000 0.00000 0.00009 0.00009 1.82161 A16 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A17 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A18 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A19 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11449 A20 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A21 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A22 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A23 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A24 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A25 1.80397 0.00000 0.00000 0.00001 0.00001 1.80399 A26 1.68415 0.00000 0.00000 0.00001 0.00001 1.68416 A27 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A28 2.08080 0.00000 0.00000 -0.00003 -0.00003 2.08077 A29 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A30 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A31 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A32 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A33 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A34 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.53448 0.00000 0.00000 -0.00022 -0.00022 -0.53469 D2 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D3 1.19440 0.00000 0.00000 -0.00007 -0.00007 1.19432 D4 2.58989 0.00000 0.00000 -0.00023 -0.00023 2.58967 D5 -0.27722 0.00000 0.00000 -0.00012 -0.00012 -0.27734 D6 -1.96442 0.00000 0.00000 -0.00008 -0.00008 -1.96450 D7 0.07291 0.00000 0.00000 0.00018 0.00018 0.07309 D8 -3.07374 0.00000 0.00000 0.00017 0.00017 -3.07357 D9 -3.05080 0.00000 0.00000 0.00019 0.00019 -3.05061 D10 0.08574 0.00000 0.00000 0.00018 0.00018 0.08592 D11 -3.11140 0.00000 0.00000 0.00002 0.00002 -3.11138 D12 0.02708 0.00000 0.00000 0.00001 0.00001 0.02709 D13 0.01140 0.00000 0.00000 0.00001 0.00001 0.01140 D14 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13331 D15 -2.78788 0.00000 0.00000 0.00010 0.00010 -2.78777 D16 0.51179 0.00000 0.00000 0.00010 0.00010 0.51189 D17 0.06798 0.00000 0.00000 0.00000 0.00000 0.06798 D18 -2.91553 0.00000 0.00000 0.00000 0.00000 -2.91553 D19 1.83205 0.00000 0.00000 -0.00004 -0.00004 1.83201 D20 -1.15147 0.00000 0.00000 -0.00004 -0.00004 -1.15151 D21 -1.19664 0.00000 0.00000 -0.00019 -0.00019 -1.19683 D22 0.89835 0.00000 0.00000 -0.00021 -0.00021 0.89814 D23 3.03670 0.00000 0.00000 -0.00021 -0.00021 3.03648 D24 0.41279 0.00000 0.00000 -0.00004 -0.00004 0.41275 D25 -2.72385 0.00000 0.00000 -0.00004 -0.00004 -2.72388 D26 -3.09129 0.00000 0.00000 -0.00011 -0.00011 -3.09140 D27 0.05525 0.00000 0.00000 -0.00010 -0.00010 0.05515 D28 -1.23067 0.00000 0.00000 0.00001 0.00001 -1.23066 D29 1.91588 0.00000 0.00000 0.00001 0.00001 1.91589 D30 -0.46916 0.00000 0.00000 -0.00008 -0.00008 -0.46924 D31 2.80843 0.00000 0.00000 -0.00004 -0.00004 2.80839 D32 3.04727 0.00000 0.00000 -0.00001 -0.00001 3.04726 D33 0.04168 0.00000 0.00000 0.00003 0.00003 0.04170 D34 1.15307 0.00000 0.00000 -0.00007 -0.00007 1.15301 D35 -1.85252 0.00000 0.00000 -0.00003 -0.00003 -1.85255 D36 -2.94996 0.00000 0.00000 -0.00022 -0.00022 -2.95018 D37 1.02452 0.00000 0.00000 -0.00018 -0.00018 1.02434 D38 1.23283 0.00000 0.00000 -0.00021 -0.00021 1.23262 D39 -1.07589 0.00000 0.00000 -0.00017 -0.00017 -1.07605 D40 -0.89567 0.00000 0.00000 -0.00021 -0.00021 -0.89588 D41 3.07880 0.00000 0.00000 -0.00017 -0.00017 3.07863 D42 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 D43 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00051 D44 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D45 3.13570 0.00000 0.00000 0.00001 0.00001 3.13571 D46 -0.00410 0.00000 0.00000 0.00004 0.00004 -0.00406 D47 3.00294 0.00000 0.00000 0.00001 0.00001 3.00296 D48 -2.98924 0.00000 0.00000 0.00004 0.00004 -2.98920 D49 0.01781 0.00000 0.00000 0.00001 0.00001 0.01782 D50 0.11384 0.00000 0.00000 0.00023 0.00023 0.11408 D51 -1.85609 0.00000 0.00000 0.00022 0.00022 -1.85587 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.873891D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 -DE/DX = 0.0 ! ! R2 R(1,4) 1.488 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3399 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,13) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,7) 1.388 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(3,11) 2.305 -DE/DX = 0.0 ! ! R11 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4121 -DE/DX = 0.0 ! ! R14 R(7,8) 1.092 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4297 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.302 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.6509 -DE/DX = 0.0 ! ! A3 A(4,1,17) 124.0392 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6189 -DE/DX = 0.0 ! ! A5 A(1,2,10) 117.2085 -DE/DX = 0.0 ! ! A6 A(1,2,13) 90.9074 -DE/DX = 0.0 ! ! A7 A(5,2,10) 121.213 -DE/DX = 0.0 ! ! A8 A(5,2,13) 97.4121 -DE/DX = 0.0 ! ! A9 A(10,2,13) 95.5111 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.2288 -DE/DX = 0.0 ! ! A11 A(4,3,9) 116.4887 -DE/DX = 0.0 ! ! A12 A(4,3,11) 90.9812 -DE/DX = 0.0 ! ! A13 A(7,3,9) 119.9017 -DE/DX = 0.0 ! ! A14 A(7,3,11) 93.101 -DE/DX = 0.0 ! ! A15 A(9,3,11) 104.3659 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.2059 -DE/DX = 0.0 ! ! A17 A(1,4,14) 123.3317 -DE/DX = 0.0 ! ! A18 A(3,4,14) 121.4618 -DE/DX = 0.0 ! ! A19 A(2,5,6) 121.1515 -DE/DX = 0.0 ! ! A20 A(2,5,7) 118.0593 -DE/DX = 0.0 ! ! A21 A(6,5,7) 120.1632 -DE/DX = 0.0 ! ! A22 A(3,7,5) 119.8069 -DE/DX = 0.0 ! ! A23 A(3,7,8) 120.4023 -DE/DX = 0.0 ! ! A24 A(5,7,8) 119.3356 -DE/DX = 0.0 ! ! A25 A(3,11,12) 103.3601 -DE/DX = 0.0 ! ! A26 A(3,11,13) 96.4945 -DE/DX = 0.0 ! ! A27 A(12,11,13) 128.6238 -DE/DX = 0.0 ! ! A28 A(2,13,11) 119.2209 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4098 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.675 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A32 A(1,17,18) 123.517 -DE/DX = 0.0 ! ! A33 A(1,17,19) 123.4457 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0371 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -30.6232 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 165.1035 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 68.4339 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 148.3898 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -15.8834 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) -112.5531 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 4.1773 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) -176.1124 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -174.798 -DE/DX = 0.0 ! ! D10 D(17,1,4,14) 4.9123 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -178.2701 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 1.5517 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) 0.6531 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) -179.525 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -159.7337 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 29.3234 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 3.8952 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -167.0477 -DE/DX = 0.0 ! ! D19 D(13,2,5,6) 104.9687 -DE/DX = 0.0 ! ! D20 D(13,2,5,7) -65.9742 -DE/DX = 0.0 ! ! D21 D(1,2,13,11) -68.5625 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) 51.4717 -DE/DX = 0.0 ! ! D23 D(10,2,13,11) 173.9898 -DE/DX = 0.0 ! ! D24 D(7,3,4,1) 23.6513 -DE/DX = 0.0 ! ! D25 D(7,3,4,14) -156.0649 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) -177.1181 -DE/DX = 0.0 ! ! D27 D(9,3,4,14) 3.1657 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) -70.5119 -DE/DX = 0.0 ! ! D29 D(11,3,4,14) 109.7718 -DE/DX = 0.0 ! ! D30 D(4,3,7,5) -26.8809 -DE/DX = 0.0 ! ! D31 D(4,3,7,8) 160.9114 -DE/DX = 0.0 ! ! D32 D(9,3,7,5) 174.5955 -DE/DX = 0.0 ! ! D33 D(9,3,7,8) 2.3878 -DE/DX = 0.0 ! ! D34 D(11,3,7,5) 66.0663 -DE/DX = 0.0 ! ! D35 D(11,3,7,8) -106.1414 -DE/DX = 0.0 ! ! D36 D(4,3,11,12) -169.02 -DE/DX = 0.0 ! ! D37 D(4,3,11,13) 58.7006 -DE/DX = 0.0 ! ! D38 D(7,3,11,12) 70.6357 -DE/DX = 0.0 ! ! D39 D(7,3,11,13) -61.6437 -DE/DX = 0.0 ! ! D40 D(9,3,11,12) -51.3181 -DE/DX = 0.0 ! ! D41 D(9,3,11,13) 176.4025 -DE/DX = 0.0 ! ! D42 D(1,4,14,15) -179.2686 -DE/DX = 0.0 ! ! D43 D(1,4,14,16) -0.0301 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 0.4241 -DE/DX = 0.0 ! ! D45 D(3,4,14,16) 179.6626 -DE/DX = 0.0 ! ! D46 D(2,5,7,3) -0.235 -DE/DX = 0.0 ! ! D47 D(2,5,7,8) 172.0561 -DE/DX = 0.0 ! ! D48 D(6,5,7,3) -171.2708 -DE/DX = 0.0 ! ! D49 D(6,5,7,8) 1.0203 -DE/DX = 0.0 ! ! D50 D(3,11,13,2) 6.5228 -DE/DX = 0.0 ! ! 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 20:00:16 2018.