Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7084. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99832 -1.05565 -0.16235 C 1.71027 -1.5562 0.03566 C 0.63463 -0.67665 0.24061 C 0.86574 0.71341 0.2314 C 2.16013 1.20744 0.02909 C 3.22584 0.32513 -0.16154 H 3.82919 -1.7428 -0.31755 H 1.54206 -2.63144 0.03686 H 2.33707 2.28237 0.01684 H 4.23192 0.71156 -0.31441 S -2.01549 -0.27021 -0.45228 O -1.32453 1.25993 -0.54703 C -0.30522 1.64233 0.38427 H -0.71787 1.64049 1.41121 H -0.08053 2.68662 0.08729 C -0.73116 -1.1975 0.48914 H -0.83456 -2.26683 0.22808 H -0.97281 -1.14813 1.57346 O -3.15633 -0.24191 0.46463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,8) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,16) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,13) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,12) 1.6816 estimate D2E/DX2 ! ! R14 R(11,16) 1.8427 estimate D2E/DX2 ! ! R15 R(11,19) 1.4639 estimate D2E/DX2 ! ! R16 R(12,13) 1.4327 estimate D2E/DX2 ! ! R17 R(13,14) 1.1068 estimate D2E/DX2 ! ! R18 R(13,15) 1.1087 estimate D2E/DX2 ! ! R19 R(16,17) 1.1056 estimate D2E/DX2 ! ! R20 R(16,18) 1.112 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.246 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8541 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1841 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8023 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0126 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4192 estimate D2E/DX2 ! ! A8 A(2,3,16) 120.659 estimate D2E/DX2 ! ! A9 A(4,3,16) 119.913 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,13) 118.7767 estimate D2E/DX2 ! ! A12 A(5,4,13) 121.134 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1482 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9931 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9579 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0304 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.011 estimate D2E/DX2 ! ! A19 A(12,11,16) 101.5542 estimate D2E/DX2 ! ! A20 A(12,11,19) 109.7503 estimate D2E/DX2 ! ! A21 A(16,11,19) 103.4676 estimate D2E/DX2 ! ! A22 A(11,12,13) 119.907 estimate D2E/DX2 ! ! A23 A(4,13,12) 108.8647 estimate D2E/DX2 ! ! A24 A(4,13,14) 112.5796 estimate D2E/DX2 ! ! A25 A(4,13,15) 113.3998 estimate D2E/DX2 ! ! A26 A(12,13,14) 109.722 estimate D2E/DX2 ! ! A27 A(12,13,15) 102.7953 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.006 estimate D2E/DX2 ! ! A29 A(3,16,11) 112.3092 estimate D2E/DX2 ! ! A30 A(3,16,17) 112.7272 estimate D2E/DX2 ! ! A31 A(3,16,18) 110.3663 estimate D2E/DX2 ! ! A32 A(11,16,17) 107.5114 estimate D2E/DX2 ! ! A33 A(11,16,18) 108.9266 estimate D2E/DX2 ! ! A34 A(17,16,18) 104.6469 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1703 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8023 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8007 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4251 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.8853 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.604 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0856 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6146 estimate D2E/DX2 ! ! D10 D(1,2,3,16) -178.3045 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.7542 estimate D2E/DX2 ! ! D12 D(8,2,3,16) 1.3268 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4694 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 177.0153 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 178.4579 estimate D2E/DX2 ! ! D16 D(16,3,4,13) -4.0575 estimate D2E/DX2 ! ! D17 D(2,3,16,11) -136.8697 estimate D2E/DX2 ! ! D18 D(2,3,16,17) -15.2359 estimate D2E/DX2 ! ! D19 D(2,3,16,18) 101.3746 estimate D2E/DX2 ! ! D20 D(4,3,16,11) 44.2166 estimate D2E/DX2 ! ! D21 D(4,3,16,17) 165.8504 estimate D2E/DX2 ! ! D22 D(4,3,16,18) -77.5392 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.121 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 179.6757 estimate D2E/DX2 ! ! D25 D(13,4,5,6) -177.5452 estimate D2E/DX2 ! ! D26 D(13,4,5,9) 2.2515 estimate D2E/DX2 ! ! D27 D(3,4,13,12) -50.1588 estimate D2E/DX2 ! ! D28 D(3,4,13,14) 71.7323 estimate D2E/DX2 ! ! D29 D(3,4,13,15) -163.9169 estimate D2E/DX2 ! ! D30 D(5,4,13,12) 127.2973 estimate D2E/DX2 ! ! D31 D(5,4,13,14) -110.8116 estimate D2E/DX2 ! ! D32 D(5,4,13,15) 13.5392 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5697 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.7407 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.2273 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.4623 estimate D2E/DX2 ! ! D37 D(16,11,12,13) -20.8742 estimate D2E/DX2 ! ! D38 D(19,11,12,13) 88.1503 estimate D2E/DX2 ! ! D39 D(12,11,16,3) -30.1696 estimate D2E/DX2 ! ! D40 D(12,11,16,17) -154.7358 estimate D2E/DX2 ! ! D41 D(12,11,16,18) 92.4035 estimate D2E/DX2 ! ! D42 D(19,11,16,3) -143.9744 estimate D2E/DX2 ! ! D43 D(19,11,16,17) 91.4594 estimate D2E/DX2 ! ! D44 D(19,11,16,18) -21.4014 estimate D2E/DX2 ! ! D45 D(11,12,13,4) 60.9884 estimate D2E/DX2 ! ! D46 D(11,12,13,14) -62.6217 estimate D2E/DX2 ! ! D47 D(11,12,13,15) -178.4824 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998321 -1.055654 -0.162345 2 6 0 1.710269 -1.556203 0.035664 3 6 0 0.634633 -0.676647 0.240605 4 6 0 0.865738 0.713411 0.231395 5 6 0 2.160135 1.207441 0.029088 6 6 0 3.225837 0.325134 -0.161536 7 1 0 3.829191 -1.742797 -0.317554 8 1 0 1.542064 -2.631437 0.036863 9 1 0 2.337073 2.282366 0.016844 10 1 0 4.231918 0.711560 -0.314412 11 16 0 -2.015489 -0.270205 -0.452282 12 8 0 -1.324526 1.259933 -0.547027 13 6 0 -0.305218 1.642326 0.384267 14 1 0 -0.717865 1.640492 1.411213 15 1 0 -0.080531 2.686615 0.087289 16 6 0 -0.731155 -1.197501 0.489136 17 1 0 -0.834563 -2.266825 0.228081 18 1 0 -0.972806 -1.148130 1.573456 19 8 0 -3.156328 -0.241913 0.464628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427558 1.404497 0.000000 4 C 2.798666 2.429545 1.409168 0.000000 5 C 2.420909 2.800027 2.433451 1.400163 0.000000 6 C 1.399407 2.423894 2.807066 2.423886 1.396612 7 H 1.089312 2.156249 3.413710 3.887976 3.407318 8 H 2.154869 1.088312 2.164751 3.418080 3.888323 9 H 3.407600 3.889454 3.421130 2.161592 1.089459 10 H 2.160540 3.409401 3.895590 3.410143 2.157817 11 S 5.083236 3.971543 2.769194 3.120318 4.455445 12 O 4.919037 4.180925 2.865137 2.387862 3.532354 13 C 4.300145 3.796617 2.506311 1.502462 2.528486 14 H 4.853383 4.243445 2.927235 2.181570 3.221907 15 H 4.852445 4.605555 3.441874 2.193109 2.685503 16 C 3.788607 2.508955 1.482712 2.503614 3.788792 17 H 4.038610 2.649184 2.165031 3.431157 4.591115 18 H 4.334906 3.119330 2.140712 2.940528 4.212969 19 O 6.239790 5.059163 3.822377 4.140538 5.527667 6 7 8 9 10 6 C 0.000000 7 H 2.159795 0.000000 8 H 3.408191 2.479162 0.000000 9 H 2.156960 4.305830 4.977740 0.000000 10 H 1.088529 2.487181 4.305152 2.483465 0.000000 11 S 5.283035 6.028844 4.297774 5.067593 6.325580 12 O 4.661358 5.969074 4.868370 3.843257 5.588282 13 C 3.808050 5.389337 4.668853 2.743420 4.684024 14 H 4.444828 5.925453 5.024489 3.418905 5.323631 15 H 4.070697 5.921952 5.560309 2.452180 4.760191 16 C 4.289473 4.663138 2.725481 4.663320 5.377945 17 H 4.832898 4.724714 2.412024 5.549688 5.902059 18 H 4.775909 5.195067 3.299377 5.014643 5.840517 19 O 6.437830 7.187624 5.288449 6.062174 7.490140 11 12 13 14 15 11 S 0.000000 12 O 1.681585 0.000000 13 C 2.698632 1.432662 0.000000 14 H 2.967693 2.085082 1.106752 0.000000 15 H 3.574631 1.996322 1.108702 1.803703 0.000000 16 C 1.842732 2.732161 2.873506 2.984059 3.958680 17 H 2.417431 3.644020 3.947919 4.084182 5.012480 18 H 2.441629 3.227836 3.105880 2.804947 4.208339 19 O 1.463912 2.575750 3.418427 3.222666 4.263706 16 17 18 19 16 C 0.000000 17 H 1.105575 0.000000 18 H 1.112017 1.755171 0.000000 19 O 2.606763 3.089792 2.611225 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 2.980879 -0.948003 -0.189213 2 6 0 1.708902 -1.497501 -0.019030 3 6 0 0.603046 -0.661667 0.206971 4 6 0 0.787627 0.734783 0.247150 5 6 0 2.066194 1.278128 0.072502 6 6 0 3.162112 0.438723 -0.139366 7 1 0 3.835328 -1.601472 -0.360955 8 1 0 1.576720 -2.577125 -0.055944 9 1 0 2.207192 2.358112 0.098439 10 1 0 4.155776 0.863326 -0.270664 11 16 0 -2.054197 -0.319713 -0.493428 12 8 0 -1.414101 1.234847 -0.530159 13 6 0 -0.414773 1.618551 0.422015 14 1 0 -0.834401 1.567698 1.444866 15 1 0 -0.223010 2.679317 0.162741 16 6 0 -0.746301 -1.235762 0.426310 17 1 0 -0.812061 -2.298310 0.128040 18 1 0 -0.997151 -1.231775 1.509657 19 8 0 -3.201819 -0.360832 0.414488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186904 0.6905407 0.5684720 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.633044416723 -1.791466437734 -0.357559809668 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 3.229356901635 -2.829867241932 -0.035961242011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.139592660154 -1.250368712111 0.391117836362 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 1.488400202989 1.388538284000 0.467046494983 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 3.904540331388 2.415311092180 0.137008843650 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.975524832168 0.829066394269 -0.263363888102 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.247719959534 -3.026342670334 -0.682105935392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.979569086924 -4.870060743778 -0.105718965348 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 4.170989043123 4.456186775785 0.186023379334 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 7.853277692131 1.631450143570 -0.511480350992 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 -3.881869862158 -0.604169273013 -0.932444016834 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 -2.672263924172 2.333523428342 -1.001855432279 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 C13 Shell 13 SP 6 bf 42 - 45 -0.783806857537 3.058618958965 0.797492938996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 46 - 46 -1.576789983570 2.962519244697 2.730401723438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 47 - 47 -0.421427198507 5.063175367406 0.307535954858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 48 - 51 -1.410303690297 -2.335252683342 0.805609882312 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 H17 Shell 17 S 6 bf 52 - 52 -1.534572599512 -4.343176159712 0.241959724316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 -1.884342568239 -2.327716661091 2.852838957786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.050560878414 -0.681874035106 0.783268362557 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668219329 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=1902639. 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) = -0.788718167869E-01 A.U. after 21 cycles NFock= 20 Conv=0.85D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30219 -0.22920 -0.15383 0.35749 2 1PX -0.01766 -0.09683 0.04773 -0.06046 -0.04627 3 1PY 0.00772 0.06941 -0.04221 -0.11347 -0.02787 4 1PZ 0.00307 0.01923 -0.01023 0.00358 0.00553 5 2 C 1S 0.06073 0.31984 -0.18965 0.18542 0.29810 6 1PX -0.02554 0.00047 -0.04191 -0.16791 0.10227 7 1PY 0.02486 0.12437 -0.05125 -0.00264 0.00485 8 1PZ 0.00450 0.00712 0.00217 0.02795 -0.01730 9 3 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03685 10 1PX -0.04839 0.09411 -0.09508 -0.10377 0.07479 11 1PY 0.02251 0.06067 0.05190 -0.10688 -0.16873 12 1PZ 0.00185 -0.01199 0.01065 0.01591 -0.02847 13 4 C 1S 0.13836 0.38673 0.06260 -0.00691 -0.39686 14 1PX -0.04568 0.06101 -0.15191 -0.11128 0.00368 15 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10360 16 1PZ -0.00255 -0.01724 0.00570 0.01739 -0.01844 17 5 C 1S 0.04815 0.32925 -0.11852 -0.29847 -0.26225 18 1PX -0.02323 -0.03696 -0.06250 -0.06751 0.14750 19 1PY -0.01915 -0.11790 0.06660 0.03248 -0.03025 20 1PZ 0.00124 -0.00077 0.00871 0.01386 -0.02762 21 6 C 1S 0.02881 0.30163 -0.21274 -0.33314 0.10970 22 1PX -0.01752 -0.11330 0.04743 0.04895 0.05334 23 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15361 24 1PZ 0.00216 0.01491 -0.00567 -0.00780 -0.01728 25 7 H 1S 0.00656 0.08522 -0.07513 -0.05973 0.15281 26 8 H 1S 0.02073 0.09268 -0.06097 0.09866 0.12770 27 9 H 1S 0.01416 0.09823 -0.02468 -0.12508 -0.12707 28 10 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04511 29 11 S 1S 0.57436 -0.15512 -0.07985 0.02131 0.06550 30 1PX -0.07165 0.12562 0.19020 0.13913 0.07444 31 1PY 0.05976 0.00894 0.12899 -0.10041 0.12317 32 1PZ 0.23092 -0.07336 -0.07940 0.00418 -0.04561 33 1D 0 -0.01032 -0.00220 -0.01194 -0.00180 -0.01380 34 1D+1 -0.04493 0.02887 0.03580 0.02806 0.00938 35 1D-1 -0.00797 0.00336 0.00620 -0.00723 -0.00092 36 1D+2 0.02839 -0.01396 -0.02907 -0.00170 -0.02536 37 1D-2 0.00979 -0.00137 0.01288 -0.01702 0.01399 38 12 O 1S 0.31776 0.08616 0.59063 -0.22814 0.42037 39 1PX 0.00153 0.07641 0.13972 -0.01518 -0.07410 40 1PY -0.12364 0.02166 -0.01134 -0.02588 -0.08723 41 1PZ 0.08770 0.03632 0.14008 -0.03895 -0.01483 42 13 C 1S 0.15808 0.18675 0.35684 -0.09998 -0.26155 43 1PX -0.04324 0.04695 -0.10973 0.03401 -0.18840 44 1PY -0.07044 -0.05136 -0.06274 -0.03294 0.00347 45 1PZ -0.03865 -0.02782 -0.10839 0.04598 -0.06763 46 14 H 1S 0.06926 0.06543 0.13099 -0.02713 -0.11041 47 15 H 1S 0.04245 0.07005 0.12982 -0.06350 -0.12511 48 16 C 1S 0.23486 0.08870 -0.00200 0.43910 -0.02211 49 1PX -0.04807 0.10045 0.01276 0.11234 -0.00022 50 1PY 0.07128 0.02478 0.03133 0.01361 -0.02598 51 1PZ -0.03118 -0.00377 -0.00086 -0.01423 -0.01594 52 17 H 1S 0.08055 0.03124 -0.01729 0.19317 0.00580 53 18 H 1S 0.09896 0.02961 -0.00321 0.17470 -0.01940 54 19 O 1S 0.47277 -0.25352 -0.32828 -0.18034 -0.13634 55 1PX 0.23050 -0.09112 -0.09273 -0.02288 -0.01860 56 1PY 0.01609 -0.00232 0.01629 -0.02173 0.02066 57 1PZ -0.14818 0.07376 0.08306 0.04213 0.01468 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 1 1 C 1S 0.17381 0.28159 0.23897 -0.00889 -0.21957 2 1PX -0.10728 0.14774 0.04873 -0.15952 -0.08253 3 1PY -0.16598 0.07251 -0.05632 -0.24044 0.11953 4 1PZ 0.00812 -0.01864 -0.01235 0.01049 0.01784 5 2 C 1S 0.32158 -0.12991 -0.10619 0.29634 0.15558 6 1PX 0.07392 0.14235 0.21252 0.10414 -0.21885 7 1PY -0.00094 -0.05813 0.04912 -0.17986 0.00892 8 1PZ -0.01012 -0.02392 -0.03724 -0.02996 0.02800 9 3 C 1S 0.03629 -0.19469 -0.09653 -0.27786 0.12585 10 1PX 0.16233 -0.19861 -0.00243 0.06808 0.12729 11 1PY -0.00940 -0.07082 0.26416 -0.21019 -0.11526 12 1PZ -0.02004 0.03663 -0.00778 -0.03372 -0.05080 13 4 C 1S 0.06081 -0.17407 0.25675 -0.08907 -0.17725 14 1PX -0.13282 -0.18335 -0.07188 0.15284 -0.13969 15 1PY 0.02579 0.13280 -0.01073 0.31351 -0.07145 16 1PZ 0.02315 0.04216 0.02149 -0.00812 0.04295 17 5 C 1S -0.28279 -0.14750 -0.15910 0.29613 -0.08838 18 1PX -0.13762 0.12726 -0.20074 -0.07586 0.25644 19 1PY 0.02517 0.02430 -0.04842 0.17451 -0.01267 20 1PZ 0.02249 -0.01732 0.03224 0.02048 -0.03236 21 6 C 1S -0.28152 0.25237 -0.13758 -0.21486 0.20194 22 1PX 0.03518 0.12514 0.02711 -0.12415 0.07232 23 1PY -0.14749 -0.12663 -0.21031 0.13570 0.16088 24 1PZ -0.01317 -0.02607 -0.01487 0.02624 -0.00023 25 7 H 1S 0.08578 0.16988 0.14991 0.00680 -0.18706 26 8 H 1S 0.14054 -0.03235 -0.09214 0.23355 0.07975 27 9 H 1S -0.12243 -0.04089 -0.11560 0.23104 -0.02775 28 10 H 1S -0.13981 0.15257 -0.09412 -0.13353 0.17223 29 11 S 1S -0.20815 0.00454 0.34668 0.20730 0.26397 30 1PX -0.19768 0.07304 0.12415 0.06901 0.00260 31 1PY -0.02246 -0.17528 0.07640 -0.03444 0.07859 32 1PZ 0.02465 0.07025 -0.03677 -0.00275 -0.03212 33 1D 0 0.01543 0.01133 -0.01279 -0.00286 -0.00539 34 1D+1 -0.03381 0.02109 0.01737 0.01344 -0.00242 35 1D-1 0.01241 -0.00376 -0.00401 -0.00722 0.01463 36 1D+2 0.02761 0.01450 -0.02147 -0.01442 -0.00335 37 1D-2 0.00175 -0.02552 0.01194 -0.00637 0.00880 38 12 O 1S -0.08373 -0.24309 -0.18645 -0.04578 -0.21342 39 1PX 0.12540 0.14193 -0.11613 -0.04449 -0.06447 40 1PY 0.17185 0.11876 -0.27790 -0.04799 -0.13051 41 1PZ 0.09448 0.11667 -0.06991 -0.01423 0.10098 42 13 C 1S 0.31613 0.32926 -0.01611 0.07256 0.21351 43 1PX 0.00069 -0.02272 0.18230 0.05139 -0.05789 44 1PY 0.03981 0.06796 -0.11716 0.11139 0.06487 45 1PZ 0.00538 0.05845 0.09855 0.03177 0.19054 46 14 H 1S 0.13828 0.17869 0.00810 0.03657 0.21474 47 15 H 1S 0.15459 0.16840 -0.06450 0.10069 0.10416 48 16 C 1S -0.28640 0.31239 -0.14563 0.07590 -0.24472 49 1PX 0.05556 -0.08792 -0.14104 -0.16005 0.04929 50 1PY -0.01419 -0.04061 0.14325 -0.10426 0.12487 51 1PZ 0.02117 0.02604 -0.06542 -0.03027 -0.12445 52 17 H 1S -0.12284 0.16057 -0.13167 0.10641 -0.16635 53 18 H 1S -0.11967 0.16412 -0.08370 0.03768 -0.18889 54 19 O 1S 0.31525 -0.07376 -0.32437 -0.21792 -0.23228 55 1PX -0.00607 0.01694 0.07908 0.06249 0.10076 56 1PY 0.00098 -0.04314 0.02465 -0.01175 0.04706 57 1PZ -0.02634 0.02773 -0.04610 -0.02819 -0.09753 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 C 1S 0.04051 -0.03243 0.00471 0.16902 -0.07555 2 1PX 0.23239 0.07036 -0.19028 0.19244 0.17181 3 1PY -0.16724 -0.12532 -0.21913 -0.15780 -0.13100 4 1PZ -0.03849 -0.05536 0.03265 -0.04176 0.03288 5 2 C 1S 0.03355 0.06302 0.03998 -0.15562 0.03950 6 1PX -0.04289 -0.01421 0.28513 -0.01589 -0.05065 7 1PY -0.25687 -0.15136 -0.05909 0.20951 -0.18666 8 1PZ 0.00860 -0.07692 -0.01939 0.01007 0.10816 9 3 C 1S 0.06682 0.02993 -0.05289 0.24022 -0.00071 10 1PX -0.20284 -0.05700 -0.09554 -0.11239 0.14557 11 1PY -0.07410 0.08356 0.21908 -0.03943 0.14482 12 1PZ 0.06863 -0.14518 0.09194 0.00676 0.18162 13 4 C 1S 0.06810 0.06449 -0.06237 -0.17869 0.13574 14 1PX -0.18134 -0.15383 -0.10696 0.11733 0.11780 15 1PY 0.12232 -0.03148 -0.21152 -0.14942 -0.12627 16 1PZ 0.08366 -0.16314 0.06383 -0.02186 0.10426 17 5 C 1S 0.03858 -0.00530 0.09332 0.15711 -0.03796 18 1PX 0.02194 0.05182 0.26973 0.03155 -0.09108 19 1PY 0.25995 0.11299 0.00570 0.28853 -0.05116 20 1PZ 0.02918 -0.08366 -0.01460 0.00833 0.08679 21 6 C 1S 0.03843 0.03727 -0.04113 -0.18073 0.02875 22 1PX 0.26517 0.15828 -0.17710 -0.04851 0.25157 23 1PY 0.10417 0.14073 0.23735 -0.03070 0.11475 24 1PZ -0.02720 -0.05743 0.05485 0.00389 0.02313 25 7 H 1S 0.20695 0.07681 -0.01290 0.26179 0.10780 26 8 H 1S 0.18174 0.13190 0.03156 -0.22679 0.15309 27 9 H 1S 0.18614 0.07278 0.06732 0.28575 -0.06268 28 10 H 1S 0.20294 0.15524 -0.07102 -0.13240 0.20676 29 11 S 1S -0.12124 0.11026 -0.11822 0.06880 0.00580 30 1PX -0.00268 0.05912 0.10618 -0.07577 -0.25216 31 1PY 0.25135 -0.26499 0.01293 -0.02644 -0.04553 32 1PZ -0.08081 0.02003 0.15000 0.01187 0.07944 33 1D 0 -0.02097 0.01048 0.01164 0.00639 0.02869 34 1D+1 -0.00669 -0.00283 0.02420 -0.00891 -0.03419 35 1D-1 0.00721 -0.00946 0.01142 0.01369 0.00070 36 1D+2 -0.02208 0.04962 -0.00463 0.02854 0.02116 37 1D-2 0.02578 -0.00802 0.00502 -0.01933 -0.00548 38 12 O 1S 0.02301 -0.05573 -0.10688 -0.01671 0.07687 39 1PX -0.16805 0.41241 0.08587 -0.06387 -0.10214 40 1PY -0.25010 0.12034 -0.08076 0.18582 0.26315 41 1PZ -0.14112 0.01845 0.27510 0.09337 0.05605 42 13 C 1S -0.00199 -0.08253 -0.03513 -0.02653 -0.05990 43 1PX 0.21510 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0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.59777 42 13 C 1S 0.00000 1.09755 43 1PX 0.00000 0.00000 0.88350 44 1PY 0.00000 0.00000 0.00000 1.05143 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.98556 46 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 H 1S 0.86360 47 15 H 1S 0.00000 0.84572 48 16 C 1S 0.00000 0.00000 1.13508 49 1PX 0.00000 0.00000 0.00000 1.09464 50 1PY 0.00000 0.00000 0.00000 0.00000 1.17680 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.20488 52 17 H 1S 0.00000 0.81069 53 18 H 1S 0.00000 0.00000 0.79209 54 19 O 1S 0.00000 0.00000 0.00000 1.88471 55 1PX 0.00000 0.00000 0.00000 0.00000 1.46039 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.69505 57 1PZ 0.00000 1.65947 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02330 3 1PY 1.00375 4 1PZ 0.97841 5 2 C 1S 1.10869 6 1PX 0.98508 7 1PY 1.07188 8 1PZ 1.04103 9 3 C 1S 1.08015 10 1PX 0.91933 11 1PY 0.94678 12 1PZ 0.96074 13 4 C 1S 1.10299 14 1PX 0.97856 15 1PY 0.98152 16 1PZ 1.03927 17 5 C 1S 1.10614 18 1PX 0.97010 19 1PY 1.06331 20 1PZ 0.98388 21 6 C 1S 1.10544 22 1PX 1.05209 23 1PY 0.99097 24 1PZ 1.01858 25 7 H 1S 0.85399 26 8 H 1S 0.84607 27 9 H 1S 0.85089 28 10 H 1S 0.84898 29 11 S 1S 1.84000 30 1PX 0.75960 31 1PY 0.76050 32 1PZ 1.06312 33 1D 0 0.08268 34 1D+1 0.06927 35 1D-1 0.02897 36 1D+2 0.06667 37 1D-2 0.10860 38 12 O 1S 1.86895 39 1PX 1.59222 40 1PY 1.50320 41 1PZ 1.59777 42 13 C 1S 1.09755 43 1PX 0.88350 44 1PY 1.05143 45 1PZ 0.98556 46 14 H 1S 0.86360 47 15 H 1S 0.84572 48 16 C 1S 1.13508 49 1PX 1.09464 50 1PY 1.17680 51 1PZ 1.20488 52 17 H 1S 0.81069 53 18 H 1S 0.79209 54 19 O 1S 1.88471 55 1PX 1.46039 56 1PY 1.69505 57 1PZ 1.65947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907010 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102339 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123440 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167081 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846069 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848979 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779399 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.562139 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.018034 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863597 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845718 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.611403 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.810690 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792089 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.699625 Mulliken charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092990 4 C -0.102339 5 C -0.123440 6 C -0.167081 7 H 0.146014 8 H 0.153931 9 H 0.149115 10 H 0.151021 11 S 1.220601 12 O -0.562139 13 C -0.018034 14 H 0.136403 15 H 0.154282 16 C -0.611403 17 H 0.189310 18 H 0.207911 19 O -0.699625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052747 3 C 0.092990 4 C -0.102339 5 C 0.025675 6 C -0.016060 11 S 1.220601 12 O -0.562139 13 C 0.272652 16 C -0.214182 19 O -0.699625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0868 Y= -0.8267 Z= -0.6332 Tot= 4.2174 N-N= 3.410668219329D+02 E-N=-6.103379015774D+02 KE=-3.436847774913D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159763 -0.937890 2 O -1.112290 -1.079599 3 O -1.071539 -0.938535 4 O -1.004082 -0.990074 5 O -0.982658 -0.936466 6 O -0.916753 -0.876760 7 O -0.870832 -0.846038 8 O -0.806705 -0.727205 9 O -0.787762 -0.760771 10 O -0.716874 -0.689342 11 O -0.653528 -0.585866 12 O -0.621492 -0.559807 13 O -0.610645 -0.550951 14 O -0.586607 -0.584589 15 O -0.563174 -0.500558 16 O -0.544524 -0.497314 17 O -0.535538 -0.492242 18 O -0.527468 -0.491702 19 O -0.518536 -0.446850 20 O -0.494398 -0.437371 21 O -0.476433 -0.434498 22 O -0.468015 -0.421082 23 O -0.456267 -0.359998 24 O -0.448990 -0.416121 25 O -0.406938 -0.292092 26 O -0.399257 -0.282683 27 O -0.366313 -0.388643 28 O -0.359071 -0.383916 29 O -0.326054 -0.275275 30 V -0.005191 -0.252435 31 V -0.002213 -0.275477 32 V 0.010355 -0.147052 33 V 0.030732 -0.157999 34 V 0.044784 -0.116275 35 V 0.083327 -0.234826 36 V 0.112772 -0.148425 37 V 0.123380 -0.197967 38 V 0.133295 -0.196823 39 V 0.156987 -0.230158 40 V 0.164074 -0.217075 41 V 0.168724 -0.170915 42 V 0.173511 -0.205782 43 V 0.175712 -0.223079 44 V 0.183136 -0.228178 45 V 0.190265 -0.240748 46 V 0.195215 -0.245290 47 V 0.199052 -0.258033 48 V 0.204285 -0.250296 49 V 0.207757 -0.123944 50 V 0.209970 -0.213502 51 V 0.213682 -0.148756 52 V 0.215014 -0.226657 53 V 0.217786 -0.228647 54 V 0.221411 -0.192291 55 V 0.230003 -0.123154 56 V 0.234148 -0.106423 57 V 0.266202 -0.030337 Total kinetic energy from orbitals=-3.436847774913D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011773 0.000021023 0.000066558 2 6 0.000049819 0.000018273 -0.000052181 3 6 0.000000234 -0.000016603 -0.000086346 4 6 0.000013578 -0.000009138 -0.000041814 5 6 -0.000019393 -0.000011512 0.000078165 6 6 0.000015620 0.000018878 0.000131208 7 1 -0.000001125 0.000003832 0.000009286 8 1 0.000007344 0.000006496 -0.000008953 9 1 -0.000005278 -0.000005081 0.000010898 10 1 -0.000014953 -0.000003755 0.000021628 11 16 -0.000260763 0.000007671 0.000171158 12 8 -0.000003965 -0.000076284 -0.000146608 13 6 -0.000015765 -0.000020776 -0.000098038 14 1 -0.000002790 0.000001211 -0.000011641 15 1 -0.000001321 -0.000003573 -0.000010298 16 6 -0.000020260 -0.000080997 -0.000142602 17 1 0.000004209 0.000042148 -0.000017872 18 1 0.000010935 -0.000020176 -0.000056828 19 8 0.000232101 0.000128362 0.000184280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260763 RMS 0.000074764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319665 RMS 0.000098854 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11110 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19114 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23755 0.24631 0.31243 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36473 0.39020 0.40296 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89986 RFO step: Lambda=-4.10951869D-05 EMin= 7.99267655D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01061845 RMS(Int)= 0.00006997 Iteration 2 RMS(Cart)= 0.00008532 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64434 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65412 0.00003 0.00000 0.00017 0.00017 2.65428 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.80192 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64593 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00018 2.83906 R10 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 3.17774 -0.00007 0.00000 -0.00047 -0.00047 3.17727 R14 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R15 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 R16 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R17 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R18 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R19 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R20 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09761 -0.00002 0.00000 0.00035 0.00035 2.09795 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A6 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A8 2.10590 0.00020 0.00000 -0.00078 -0.00077 2.10513 A9 2.09288 -0.00018 0.00000 0.00122 0.00119 2.09407 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07304 0.00003 0.00000 0.00132 0.00129 2.07434 A12 2.11419 -0.00007 0.00000 -0.00132 -0.00130 2.11289 A13 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A14 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A19 1.77246 0.00009 0.00000 0.00074 0.00068 1.77314 A20 1.91550 -0.00007 0.00000 -0.00208 -0.00206 1.91344 A21 1.80585 -0.00020 0.00000 -0.00148 -0.00147 1.80438 A22 2.09277 -0.00024 0.00000 -0.00130 -0.00134 2.09143 A23 1.90005 0.00028 0.00000 0.00156 0.00154 1.90158 A24 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A25 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A26 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91390 A27 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A28 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A29 1.96017 0.00022 0.00000 0.00345 0.00341 1.96357 A30 1.96746 0.00006 0.00000 0.00021 0.00021 1.96767 A31 1.92625 -0.00018 0.00000 -0.00175 -0.00174 1.92451 A32 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87682 A33 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 A34 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 D1 -0.00297 -0.00004 0.00000 -0.00174 -0.00174 -0.00471 D2 -3.13814 0.00005 0.00000 0.00293 0.00293 -3.13521 D3 3.13811 -0.00006 0.00000 -0.00285 -0.00286 3.13526 D4 0.00294 0.00003 0.00000 0.00181 0.00181 0.00476 D5 -0.00742 -0.00004 0.00000 -0.00188 -0.00188 -0.00930 D6 3.13959 -0.00001 0.00000 -0.00067 -0.00067 3.13892 D7 3.13468 -0.00002 0.00000 -0.00076 -0.00076 3.13392 D8 -0.00149 0.00001 0.00000 0.00045 0.00045 -0.00105 D9 0.01073 0.00009 0.00000 0.00422 0.00422 0.01495 D10 -3.11200 0.00019 0.00000 0.01083 0.01082 -3.10118 D11 -3.13730 0.00000 0.00000 -0.00046 -0.00046 -3.13776 D12 0.02316 0.00010 0.00000 0.00615 0.00614 0.02930 D13 -0.00819 -0.00006 0.00000 -0.00313 -0.00313 -0.01132 D14 3.08950 -0.00002 0.00000 -0.00114 -0.00115 3.08835 D15 3.11468 -0.00016 0.00000 -0.00971 -0.00971 3.10496 D16 -0.07082 -0.00012 0.00000 -0.00773 -0.00773 -0.07854 D17 -2.38883 -0.00024 0.00000 -0.01309 -0.01310 -2.40193 D18 -0.26592 -0.00004 0.00000 -0.00988 -0.00989 -0.27580 D19 1.76932 -0.00009 0.00000 -0.01162 -0.01162 1.75770 D20 0.77172 -0.00014 0.00000 -0.00643 -0.00644 0.76528 D21 2.89463 0.00006 0.00000 -0.00322 -0.00323 2.89141 D22 -1.35331 0.00001 0.00000 -0.00496 -0.00496 -1.35828 D23 -0.00211 -0.00002 0.00000 -0.00045 -0.00045 -0.00256 D24 3.13593 0.00003 0.00000 0.00170 0.00170 3.13763 D25 -3.09875 -0.00006 0.00000 -0.00255 -0.00254 -3.10129 D26 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D27 -0.87544 0.00012 0.00000 0.00940 0.00941 -0.86603 D28 1.25196 0.00005 0.00000 0.00893 0.00893 1.26090 D29 -2.86089 -0.00001 0.00000 0.00815 0.00815 -2.85274 D30 2.22176 0.00016 0.00000 0.01145 0.01145 2.23321 D31 -1.93403 0.00009 0.00000 0.01098 0.01097 -1.92305 D32 0.23630 0.00003 0.00000 0.01019 0.01019 0.24650 D33 0.00994 0.00007 0.00000 0.00296 0.00296 0.01291 D34 -3.13707 0.00004 0.00000 0.00176 0.00176 -3.13531 D35 -3.12811 0.00002 0.00000 0.00082 0.00082 -3.12728 D36 0.00807 -0.00001 0.00000 -0.00039 -0.00039 0.00768 D37 -0.36432 -0.00011 0.00000 -0.01659 -0.01659 -0.38091 D38 1.53851 -0.00032 0.00000 -0.01861 -0.01862 1.51989 D39 -0.52656 0.00021 0.00000 0.01701 0.01701 -0.50955 D40 -2.70065 -0.00001 0.00000 0.01418 0.01418 -2.68647 D41 1.61274 0.00003 0.00000 0.01565 0.01565 1.62839 D42 -2.51283 0.00031 0.00000 0.01947 0.01948 -2.49335 D43 1.59627 0.00009 0.00000 0.01665 0.01665 1.61292 D44 -0.37352 0.00013 0.00000 0.01812 0.01812 -0.35541 D45 1.06445 -0.00002 0.00000 0.00585 0.00583 1.07028 D46 -1.09295 0.00000 0.00000 0.00582 0.00581 -1.08714 D47 -3.11511 0.00005 0.00000 0.00632 0.00631 -3.10879 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063816 0.001800 NO RMS Displacement 0.010615 0.001200 NO Predicted change in Energy=-2.070348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999287 -1.055091 -0.159545 2 6 0 1.710000 -1.556164 0.028800 3 6 0 0.633105 -0.677572 0.231864 4 6 0 0.864102 0.712673 0.225381 5 6 0 2.159558 1.207155 0.031463 6 6 0 3.226830 0.325591 -0.152984 7 1 0 3.831251 -1.741816 -0.310640 8 1 0 1.542423 -2.631485 0.028271 9 1 0 2.336403 2.282122 0.022945 10 1 0 4.233895 0.712524 -0.297691 11 16 0 -2.025633 -0.269423 -0.439782 12 8 0 -1.328480 1.256454 -0.551925 13 6 0 -0.306319 1.642720 0.374456 14 1 0 -0.717359 1.646830 1.402023 15 1 0 -0.081131 2.685244 0.071717 16 6 0 -0.731413 -1.200906 0.483701 17 1 0 -0.835505 -2.268727 0.217072 18 1 0 -0.965678 -1.158839 1.569850 19 8 0 -3.148638 -0.229324 0.498398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395997 0.000000 3 C 2.427867 1.404586 0.000000 4 C 2.798601 2.429363 1.409320 0.000000 5 C 2.420616 2.799649 2.433601 1.400115 0.000000 6 C 1.399322 2.423803 2.807464 2.423938 1.396511 7 H 1.089305 2.156244 3.413951 3.887905 3.407054 8 H 2.154703 1.088300 2.164736 3.417947 3.887932 9 H 3.407302 3.889068 3.421207 2.161439 1.089450 10 H 2.160509 3.409337 3.895957 3.410147 2.157747 11 S 5.093685 3.978722 2.772469 3.123704 4.462979 12 O 4.922069 4.180959 2.864017 2.389000 3.536832 13 C 4.300043 3.797088 2.507311 1.502364 2.527432 14 H 4.853074 4.246997 2.931872 2.181319 3.216893 15 H 4.851037 4.604295 3.441557 2.192742 2.684596 16 C 3.788555 2.508714 1.482974 2.504832 3.789590 17 H 4.039849 2.650055 2.165365 3.431833 4.592016 18 H 4.326953 3.113191 2.139610 2.942490 4.210898 19 O 6.237929 5.058398 3.817531 4.130857 5.518917 6 7 8 9 10 6 C 0.000000 7 H 2.159711 0.000000 8 H 3.407987 2.478932 0.000000 9 H 2.156809 4.305569 4.977345 0.000000 10 H 1.088501 2.487182 4.304957 2.483328 0.000000 11 S 5.293833 6.040506 4.304583 5.074629 6.337673 12 O 4.666531 5.972492 4.867728 3.848875 5.594685 13 C 3.807383 5.389242 4.669745 2.741601 4.683011 14 H 4.440759 5.925030 5.029690 3.410412 5.317599 15 H 4.069528 5.920455 5.559264 2.451399 4.758943 16 C 4.289902 4.662774 2.724757 4.664256 5.378296 17 H 4.834252 4.725963 2.412837 5.550577 5.903528 18 H 4.769572 5.185232 3.291766 5.013668 5.833118 19 O 6.432637 7.187560 5.291262 6.051371 7.484826 11 12 13 14 15 11 S 0.000000 12 O 1.681338 0.000000 13 C 2.697279 1.432549 0.000000 14 H 2.962407 2.084173 1.106736 0.000000 15 H 3.573902 1.996560 1.108700 1.803552 0.000000 16 C 1.842685 2.732696 2.877299 2.992176 3.961662 17 H 2.417660 3.641604 3.950218 4.092634 5.013186 18 H 2.439916 3.235305 3.116482 2.821633 4.219455 19 O 1.463875 2.573653 3.405685 3.201190 4.252807 16 17 18 19 16 C 0.000000 17 H 1.105516 0.000000 18 H 1.111921 1.754652 0.000000 19 O 2.605218 3.096593 2.603329 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 2.984838 -0.944790 -0.183861 2 6 0 1.711893 -1.495982 -0.026992 3 6 0 0.603487 -0.662468 0.195610 4 6 0 0.786453 0.734196 0.240730 5 6 0 2.065842 1.279213 0.078125 6 6 0 3.164560 0.441739 -0.126081 7 1 0 3.841367 -1.596887 -0.350336 8 1 0 1.581512 -2.575691 -0.067314 9 1 0 2.205582 2.359209 0.109490 10 1 0 4.158991 0.867738 -0.246360 11 16 0 -2.061347 -0.321588 -0.489260 12 8 0 -1.416211 1.230225 -0.540004 13 6 0 -0.416690 1.617837 0.410211 14 1 0 -0.837220 1.571229 1.432877 15 1 0 -0.224767 2.677582 0.146920 16 6 0 -0.744468 -1.240728 0.414344 17 1 0 -0.809174 -2.301280 0.109041 18 1 0 -0.990194 -1.245483 1.498764 19 8 0 -3.193793 -0.353362 0.437825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215441 0.6898747 0.5680272 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 341.0683683160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000224 -0.000289 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789051926172E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 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 0.000009147 -0.000025904 0.000019074 2 6 0.000007445 -0.000000016 0.000252153 3 6 -0.000008683 0.000091504 0.000119907 4 6 -0.000136562 -0.000201268 -0.000143833 5 6 0.000005449 0.000054524 0.000168141 6 6 0.000042717 0.000008120 -0.000076398 7 1 -0.000008171 -0.000003565 -0.000023864 8 1 -0.000017773 -0.000002154 -0.000119360 9 1 -0.000000340 0.000011823 -0.000030015 10 1 0.000002583 -0.000001485 0.000040668 11 16 0.000025874 0.000045737 0.000128089 12 8 0.000101997 -0.000148680 -0.000302337 13 6 -0.000081950 0.000020250 0.000043888 14 1 0.000031088 0.000026007 0.000098535 15 1 -0.000016810 -0.000000292 -0.000047941 16 6 0.000050443 0.000024236 -0.000377332 17 1 0.000042665 0.000060609 -0.000123185 18 1 0.000014004 -0.000016126 0.000129209 19 8 -0.000063122 0.000056681 0.000244597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377332 RMS 0.000106027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206736 RMS 0.000068578 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.07D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 5.0454D-01 1.8851D-01 Trust test= 1.61D+00 RLast= 6.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11100 0.11508 0.11828 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19205 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33510 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40415 Eigenvalues --- 0.41666 0.44340 0.45369 0.45859 0.46142 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.33443195D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67092 -1.67092 Iteration 1 RMS(Cart)= 0.02665447 RMS(Int)= 0.00045893 Iteration 2 RMS(Cart)= 0.00054108 RMS(Int)= 0.00010934 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R2 2.64434 0.00003 -0.00027 0.00005 -0.00017 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65428 -0.00002 0.00028 -0.00009 0.00017 2.65445 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.80241 -0.00016 0.00083 -0.00059 0.00023 2.80264 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63902 0.00005 -0.00032 0.00028 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R14 3.48217 -0.00013 -0.00015 -0.00083 -0.00104 3.48113 R15 2.76632 0.00021 -0.00012 0.00067 0.00056 2.76688 R16 2.70712 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R17 2.09143 0.00008 -0.00005 0.00067 0.00062 2.09205 R18 2.09514 0.00001 0.00000 0.00008 0.00007 2.09521 R19 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R20 2.10123 0.00012 -0.00030 0.00117 0.00086 2.10209 A1 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09188 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A5 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A8 2.10513 0.00003 -0.00128 -0.00242 -0.00352 2.10161 A9 2.09407 -0.00009 0.00199 0.00258 0.00430 2.09836 A10 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A11 2.07434 0.00005 0.00216 0.00187 0.00381 2.07814 A12 2.11289 -0.00005 -0.00217 -0.00173 -0.00372 2.10917 A13 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.77314 0.00003 0.00114 0.00114 0.00164 1.77478 A20 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 A21 1.80438 -0.00007 -0.00245 0.00008 -0.00227 1.80211 A22 2.09143 -0.00015 -0.00224 -0.00160 -0.00424 2.08719 A23 1.90158 0.00008 0.00257 -0.00050 0.00186 1.90345 A24 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A25 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A26 1.91390 0.00000 -0.00186 0.00207 0.00026 1.91416 A27 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A28 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A29 1.96357 0.00017 0.00570 0.00480 0.01010 1.97367 A30 1.96767 -0.00001 0.00036 -0.00225 -0.00180 1.96587 A31 1.92451 -0.00015 -0.00291 -0.00169 -0.00448 1.92003 A32 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A33 1.89911 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A34 1.82585 0.00006 -0.00098 0.00078 -0.00025 1.82560 D1 -0.00471 0.00001 -0.00291 0.00289 -0.00003 -0.00475 D2 -3.13521 -0.00005 0.00490 -0.00715 -0.00226 -3.13747 D3 3.13526 0.00002 -0.00477 0.00488 0.00009 3.13535 D4 0.00476 -0.00003 0.00303 -0.00516 -0.00213 0.00262 D5 -0.00930 -0.00001 -0.00314 -0.00069 -0.00384 -0.01313 D6 3.13892 -0.00002 -0.00112 -0.00189 -0.00300 3.13593 D7 3.13392 -0.00002 -0.00127 -0.00268 -0.00397 3.12995 D8 -0.00105 -0.00003 0.00075 -0.00388 -0.00312 -0.00417 D9 0.01495 0.00001 0.00705 -0.00130 0.00578 0.02073 D10 -3.10118 0.00002 0.01809 -0.00410 0.01396 -3.08721 D11 -3.13776 0.00007 -0.00077 0.00876 0.00802 -3.12975 D12 0.02930 0.00007 0.01027 0.00596 0.01619 0.04549 D13 -0.01132 -0.00003 -0.00523 -0.00246 -0.00771 -0.01904 D14 3.08835 -0.00002 -0.00192 -0.00404 -0.00598 3.08237 D15 3.10496 -0.00003 -0.01623 0.00025 -0.01599 3.08897 D16 -0.07854 -0.00002 -0.01291 -0.00133 -0.01426 -0.09281 D17 -2.40193 -0.00011 -0.02190 -0.01146 -0.03347 -2.43540 D18 -0.27580 -0.00003 -0.01652 -0.01119 -0.02778 -0.30358 D19 1.75770 -0.00005 -0.01942 -0.01271 -0.03211 1.72559 D20 0.76528 -0.00011 -0.01077 -0.01424 -0.02514 0.74015 D21 2.89141 -0.00003 -0.00539 -0.01397 -0.01945 2.87196 D22 -1.35828 -0.00005 -0.00829 -0.01549 -0.02378 -1.38205 D23 -0.00256 0.00003 -0.00074 0.00466 0.00392 0.00136 D24 3.13763 0.00000 0.00284 -0.00115 0.00168 3.13931 D25 -3.10129 0.00001 -0.00425 0.00618 0.00197 -3.09932 D26 0.03890 -0.00001 -0.00067 0.00037 -0.00026 0.03863 D27 -0.86603 0.00004 0.01572 0.00623 0.02201 -0.84402 D28 1.26090 0.00006 0.01492 0.00879 0.02369 1.28459 D29 -2.85274 0.00003 0.01362 0.00850 0.02215 -2.83059 D30 2.23321 0.00006 0.01914 0.00467 0.02385 2.25706 D31 -1.92305 0.00008 0.01834 0.00724 0.02553 -1.89753 D32 0.24650 0.00005 0.01703 0.00695 0.02398 0.27048 D33 0.01291 -0.00001 0.00495 -0.00308 0.00188 0.01479 D34 -3.13531 0.00000 0.00293 -0.00189 0.00104 -3.13427 D35 -3.12728 0.00002 0.00137 0.00272 0.00412 -3.12317 D36 0.00768 0.00002 -0.00065 0.00391 0.00328 0.01096 D37 -0.38091 -0.00015 -0.02772 -0.02158 -0.04924 -0.43016 D38 1.51989 -0.00020 -0.03111 -0.02098 -0.05216 1.46773 D39 -0.50955 0.00017 0.02842 0.02342 0.05186 -0.45769 D40 -2.68647 0.00009 0.02369 0.02397 0.04764 -2.63883 D41 1.62839 0.00006 0.02614 0.02401 0.05006 1.67846 D42 -2.49335 0.00016 0.03255 0.02297 0.05560 -2.43775 D43 1.61292 0.00007 0.02782 0.02352 0.05138 1.66430 D44 -0.35541 0.00004 0.03027 0.02356 0.05381 -0.30160 D45 1.07028 0.00002 0.00974 0.00865 0.01823 1.08851 D46 -1.08714 0.00002 0.00971 0.00710 0.01677 -1.07037 D47 -3.10879 0.00002 0.01055 0.00680 0.01726 -3.09153 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.157953 0.001800 NO RMS Displacement 0.026629 0.001200 NO Predicted change in Energy=-3.856605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000766 -1.053707 -0.151421 2 6 0 1.709589 -1.555742 0.020511 3 6 0 0.629806 -0.679330 0.218196 4 6 0 0.859850 0.711107 0.215885 5 6 0 2.157707 1.206674 0.040753 6 6 0 3.228051 0.326826 -0.133761 7 1 0 3.834154 -1.739580 -0.298422 8 1 0 1.542230 -2.631049 0.009265 9 1 0 2.333762 2.281839 0.037055 10 1 0 4.236747 0.714935 -0.262831 11 16 0 -2.048616 -0.266717 -0.407199 12 8 0 -1.334348 1.245964 -0.566915 13 6 0 -0.309329 1.644521 0.350787 14 1 0 -0.718264 1.667457 1.379302 15 1 0 -0.082065 2.681224 0.030003 16 6 0 -0.731889 -1.210411 0.469799 17 1 0 -0.834667 -2.272142 0.180121 18 1 0 -0.951051 -1.194815 1.560263 19 8 0 -3.125734 -0.195088 0.581983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395971 0.000000 3 C 2.428626 1.404674 0.000000 4 C 2.798751 2.428752 1.409340 0.000000 5 C 2.420125 2.798600 2.433716 1.400246 0.000000 6 C 1.399230 2.423549 2.808398 2.424521 1.396505 7 H 1.089296 2.156221 3.414508 3.888041 3.406747 8 H 2.154334 1.088311 2.164573 3.417359 3.886891 9 H 3.406800 3.888045 3.421228 2.161388 1.089490 10 H 2.160592 3.409220 3.896843 3.410663 2.157865 11 S 5.116741 3.996077 2.781244 3.131062 4.479363 12 O 4.924868 4.178537 2.860254 2.390261 3.544749 13 C 4.299927 3.798262 2.509948 1.502144 2.524697 14 H 4.855824 4.257909 2.944973 2.181418 3.205501 15 H 4.846284 4.600216 3.440275 2.191601 2.681601 16 C 3.787239 2.506378 1.483094 2.508054 3.791589 17 H 4.037951 2.648008 2.164066 3.431099 4.590848 18 H 4.308901 3.095175 2.136815 2.952838 4.211940 19 O 6.229695 5.054401 3.804065 4.103668 5.492960 6 7 8 9 10 6 C 0.000000 7 H 2.159747 0.000000 8 H 3.407562 2.478368 0.000000 9 H 2.156620 4.305291 4.976321 0.000000 10 H 1.088465 2.487567 4.304657 2.483239 0.000000 11 S 5.316981 6.065323 4.319454 5.088982 6.363197 12 O 4.674176 5.974861 4.861883 3.859125 5.604601 13 C 3.805807 5.389069 4.671767 2.736884 4.680541 14 H 4.433966 5.928504 5.046185 3.390274 5.306226 15 H 4.065326 5.915077 5.555088 2.448627 4.754385 16 C 4.290514 4.660358 2.720647 4.667044 5.378759 17 H 4.833098 4.723401 2.409906 5.549608 5.902379 18 H 4.759202 5.162332 3.268763 5.019690 5.821002 19 O 6.415237 7.183356 5.296394 6.019818 7.466457 11 12 13 14 15 11 S 0.000000 12 O 1.680444 0.000000 13 C 2.693045 1.432371 0.000000 14 H 2.949991 2.084460 1.107066 0.000000 15 H 3.570550 1.996120 1.108740 1.803630 0.000000 16 C 1.842133 2.733405 2.888487 3.018195 3.969951 17 H 2.416681 3.631089 3.955421 4.119711 5.012462 18 H 2.436579 3.260245 3.152216 2.877418 4.256819 19 O 1.464169 2.570148 3.371906 3.146538 4.223952 16 17 18 19 16 C 0.000000 17 H 1.105328 0.000000 18 H 1.112379 1.754699 0.000000 19 O 2.602682 3.118433 2.585677 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 2.992972 -0.936446 -0.172275 2 6 0 1.719061 -1.491983 -0.040877 3 6 0 0.604522 -0.664335 0.173388 4 6 0 0.782492 0.732617 0.228986 5 6 0 2.063366 1.282068 0.094246 6 6 0 3.168264 0.449726 -0.097155 7 1 0 3.853457 -1.584888 -0.332446 8 1 0 1.592156 -2.571426 -0.096726 9 1 0 2.199185 2.362279 0.135298 10 1 0 4.163548 0.879431 -0.194722 11 16 0 -2.077982 -0.325988 -0.478541 12 8 0 -1.418433 1.217044 -0.567638 13 6 0 -0.422579 1.616382 0.381305 14 1 0 -0.847124 1.583584 1.403206 15 1 0 -0.229507 2.672609 0.104879 16 6 0 -0.739935 -1.254618 0.382117 17 1 0 -0.798735 -2.307120 0.049655 18 1 0 -0.975493 -1.290224 1.468685 19 8 0 -3.171412 -0.333156 0.495190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255139 0.6888837 0.5675370 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 341.0977755034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 -0.000518 -0.000742 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789509033340E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 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 -0.000012820 -0.000057051 -0.000023230 2 6 0.000087388 -0.000115507 0.000035205 3 6 0.000027563 0.000446757 0.000293991 4 6 -0.000139305 -0.000371807 -0.000139491 5 6 0.000099181 0.000023513 -0.000148067 6 6 -0.000033867 0.000050300 -0.000077625 7 1 -0.000007833 0.000002023 0.000011848 8 1 0.000016198 -0.000027170 0.000038882 9 1 0.000021611 -0.000003261 0.000042462 10 1 -0.000004240 -0.000000022 0.000030131 11 16 0.000374528 0.000104036 -0.000036638 12 8 0.000130964 -0.000287367 -0.000330185 13 6 -0.000091489 0.000206008 0.000318847 14 1 0.000040947 -0.000009695 0.000025664 15 1 -0.000006977 0.000069283 -0.000020035 16 6 -0.000117598 0.000089066 -0.000286891 17 1 -0.000000453 -0.000041808 -0.000263611 18 1 0.000018742 -0.000016496 0.000245751 19 8 -0.000402539 -0.000060802 0.000282992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446757 RMS 0.000164450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484341 RMS 0.000087271 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.57D-05 DEPred=-3.86D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3206D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33557 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36577 0.38991 0.40427 Eigenvalues --- 0.41663 0.44436 0.45407 0.45869 0.46143 Eigenvalues --- 0.90836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.94909307D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35722 -0.58949 0.23227 Iteration 1 RMS(Cart)= 0.01024558 RMS(Int)= 0.00007464 Iteration 2 RMS(Cart)= 0.00008278 RMS(Int)= 0.00003272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65445 0.00015 0.00002 0.00054 0.00056 2.65501 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R8 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83882 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R14 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R15 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 R16 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R17 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R18 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R19 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R20 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A4 2.09896 -0.00002 0.00028 0.00011 0.00037 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10161 -0.00014 -0.00108 -0.00120 -0.00222 2.09940 A9 2.09836 0.00008 0.00126 0.00136 0.00254 2.10091 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A12 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A20 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 A21 1.80211 0.00007 -0.00047 0.00046 0.00003 1.80214 A22 2.08719 0.00007 -0.00120 -0.00038 -0.00169 2.08550 A23 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90251 A24 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A25 1.97740 0.00004 -0.00041 0.00030 -0.00009 1.97731 A26 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A27 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A28 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A29 1.97367 0.00001 0.00282 0.00144 0.00413 1.97780 A30 1.96587 -0.00003 -0.00069 -0.00104 -0.00169 1.96418 A31 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A32 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87468 A33 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A34 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 D1 -0.00475 0.00000 0.00039 -0.00134 -0.00095 -0.00570 D2 -3.13747 -0.00002 -0.00149 0.00181 0.00032 -3.13716 D3 3.13535 0.00000 0.00070 -0.00219 -0.00150 3.13386 D4 0.00262 -0.00001 -0.00118 0.00096 -0.00022 0.00240 D5 -0.01313 0.00002 -0.00093 0.00062 -0.00031 -0.01345 D6 3.13593 -0.00001 -0.00092 -0.00084 -0.00176 3.13417 D7 3.12995 0.00002 -0.00124 0.00147 0.00023 3.13018 D8 -0.00417 -0.00002 -0.00122 0.00001 -0.00121 -0.00538 D9 0.02073 -0.00003 0.00109 0.00037 0.00147 0.02220 D10 -3.08721 -0.00010 0.00247 -0.00143 0.00104 -3.08617 D11 -3.12975 -0.00001 0.00297 -0.00278 0.00019 -3.12956 D12 0.04549 -0.00009 0.00436 -0.00459 -0.00023 0.04526 D13 -0.01904 0.00004 -0.00203 0.00131 -0.00072 -0.01976 D14 3.08237 0.00003 -0.00187 0.00138 -0.00050 3.08186 D15 3.08897 0.00011 -0.00346 0.00306 -0.00039 3.08858 D16 -0.09281 0.00010 -0.00330 0.00313 -0.00017 -0.09298 D17 -2.43540 0.00004 -0.00891 -0.00556 -0.01450 -2.44989 D18 -0.30358 -0.00008 -0.00763 -0.00725 -0.01490 -0.31849 D19 1.72559 -0.00002 -0.00877 -0.00684 -0.01559 1.71000 D20 0.74015 -0.00004 -0.00748 -0.00735 -0.01487 0.72528 D21 2.87196 -0.00016 -0.00620 -0.00904 -0.01527 2.85669 D22 -1.38205 -0.00009 -0.00734 -0.00863 -0.01596 -1.39802 D23 0.00136 -0.00002 0.00150 -0.00203 -0.00053 0.00083 D24 3.13931 0.00001 0.00021 0.00163 0.00184 3.14115 D25 -3.09932 -0.00001 0.00130 -0.00212 -0.00082 -3.10014 D26 0.03863 0.00002 0.00000 0.00154 0.00155 0.04018 D27 -0.84402 -0.00001 0.00568 -0.00027 0.00542 -0.83859 D28 1.28459 0.00000 0.00639 -0.00057 0.00582 1.29040 D29 -2.83059 0.00004 0.00602 0.00000 0.00603 -2.82456 D30 2.25706 -0.00002 0.00586 -0.00019 0.00567 2.26273 D31 -1.89753 -0.00001 0.00657 -0.00049 0.00607 -1.89146 D32 0.27048 0.00003 0.00620 0.00008 0.00628 0.27676 D33 0.01479 -0.00001 -0.00002 0.00107 0.00105 0.01584 D34 -3.13427 0.00003 -0.00004 0.00253 0.00250 -3.13177 D35 -3.12317 -0.00004 0.00128 -0.00259 -0.00131 -3.12448 D36 0.01096 -0.00001 0.00126 -0.00113 0.00013 0.01109 D37 -0.43016 -0.00011 -0.01374 -0.00737 -0.02109 -0.45125 D38 1.46773 0.00000 -0.01431 -0.00626 -0.02059 1.44714 D39 -0.45769 0.00007 0.01457 0.00863 0.02320 -0.43449 D40 -2.63883 0.00016 0.01372 0.01009 0.02381 -2.61502 D41 1.67846 0.00007 0.01425 0.00957 0.02380 1.70225 D42 -2.43775 -0.00008 0.01534 0.00705 0.02241 -2.41534 D43 1.66430 0.00000 0.01449 0.00851 0.02302 1.68732 D44 -0.30160 -0.00008 0.01501 0.00800 0.02300 -0.27860 D45 1.08851 0.00005 0.00516 0.00354 0.00866 1.09717 D46 -1.07037 0.00007 0.00464 0.00394 0.00857 -1.06180 D47 -3.09153 0.00002 0.00470 0.00346 0.00814 -3.08340 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058600 0.001800 NO RMS Displacement 0.010241 0.001200 NO Predicted change in Energy=-6.984329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001229 -1.053259 -0.147391 2 6 0 1.709601 -1.555408 0.020184 3 6 0 0.628630 -0.679373 0.215127 4 6 0 0.858246 0.710932 0.212649 5 6 0 2.156698 1.206688 0.040981 6 6 0 3.228014 0.327329 -0.129248 7 1 0 3.835302 -1.739018 -0.290830 8 1 0 1.542836 -2.630851 0.008865 9 1 0 2.332763 2.281858 0.038856 10 1 0 4.237179 0.715779 -0.253252 11 16 0 -2.056783 -0.264143 -0.394105 12 8 0 -1.335443 1.242631 -0.571758 13 6 0 -0.310191 1.645963 0.343739 14 1 0 -0.718308 1.674735 1.372498 15 1 0 -0.082406 2.680867 0.017038 16 6 0 -0.732524 -1.214346 0.463251 17 1 0 -0.834159 -2.272134 0.158470 18 1 0 -0.947009 -1.214116 1.555306 19 8 0 -3.116978 -0.182168 0.612992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395901 0.000000 3 C 2.429082 1.404969 0.000000 4 C 2.798995 2.428610 1.409141 0.000000 5 C 2.419933 2.798125 2.433629 1.400436 0.000000 6 C 1.399209 2.423347 2.808709 2.424839 1.396412 7 H 1.089274 2.156165 3.414907 3.888266 3.406610 8 H 2.154095 1.088355 2.164852 3.417266 3.886459 9 H 3.406544 3.887582 3.421116 2.161530 1.089493 10 H 2.160618 3.409062 3.897108 3.410905 2.157768 11 S 5.125140 4.003080 2.784784 3.133100 4.483979 12 O 4.925234 4.177525 2.858474 2.389618 3.545673 13 C 4.300292 3.799082 2.510999 1.502236 2.523920 14 H 4.856642 4.261141 2.948826 2.181672 3.202760 15 H 4.845569 4.599709 3.440353 2.191742 2.680926 16 C 3.786786 2.505316 1.483409 2.509990 3.793063 17 H 4.036014 2.646419 2.163296 3.430139 4.589252 18 H 4.302748 3.087177 2.136508 2.960994 4.217401 19 O 6.226512 5.053027 3.799354 4.093936 5.483410 6 7 8 9 10 6 C 0.000000 7 H 2.159791 0.000000 8 H 3.407306 2.478021 0.000000 9 H 2.156366 4.305085 4.975902 0.000000 10 H 1.088431 2.487759 4.304430 2.482887 0.000000 11 S 5.324384 6.074750 4.326771 5.092906 6.371345 12 O 4.675333 5.975430 4.860605 3.861164 5.606526 13 C 3.805445 5.389424 4.673007 2.735421 4.679767 14 H 4.432179 5.929228 5.050777 3.384706 5.302783 15 H 4.064409 5.914271 5.554802 2.448005 4.753256 16 C 4.291117 4.659288 2.718496 4.668998 5.379285 17 H 4.831278 4.721223 2.408560 5.548203 5.900475 18 H 4.758634 5.153081 3.255449 5.027759 5.819895 19 O 6.408544 7.181566 5.298574 6.008389 7.459243 11 12 13 14 15 11 S 0.000000 12 O 1.679958 0.000000 13 C 2.691375 1.432464 0.000000 14 H 2.944766 2.085114 1.107128 0.000000 15 H 3.569353 1.996323 1.108894 1.803868 0.000000 16 C 1.841631 2.733403 2.893789 3.028815 3.974222 17 H 2.414990 3.624651 3.957316 4.130989 5.011722 18 H 2.436031 3.272749 3.170723 2.903650 4.276061 19 O 1.464575 2.570516 3.360448 3.127068 4.214351 16 17 18 19 16 C 0.000000 17 H 1.105504 0.000000 18 H 1.112918 1.755930 0.000000 19 O 2.602582 3.128229 2.581014 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 2.995939 -0.933372 -0.167150 2 6 0 1.721993 -1.490549 -0.044049 3 6 0 0.604924 -0.664890 0.166625 4 6 0 0.780779 0.732007 0.225226 5 6 0 2.061858 1.283229 0.097901 6 6 0 3.168993 0.452859 -0.088398 7 1 0 3.858125 -1.580536 -0.323135 8 1 0 1.597027 -2.570130 -0.102402 9 1 0 2.196353 2.363448 0.142984 10 1 0 4.164375 0.884021 -0.177819 11 16 0 -2.083866 -0.326571 -0.474441 12 8 0 -1.418266 1.212491 -0.577025 13 6 0 -0.424878 1.615914 0.372914 14 1 0 -0.851056 1.586444 1.394303 15 1 0 -0.231695 2.671377 0.093053 16 6 0 -0.738576 -1.260817 0.367572 17 1 0 -0.794211 -2.308110 0.017972 18 1 0 -0.971259 -1.314091 1.454589 19 8 0 -3.163233 -0.326687 0.515483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259747 0.6886176 0.5673986 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 341.0993428940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000169 -0.000285 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789613818319E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 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 -0.000069572 -0.000106525 -0.000024437 2 6 0.000078618 -0.000069717 0.000140887 3 6 -0.000038858 0.000330109 0.000113324 4 6 -0.000106059 -0.000269182 -0.000123319 5 6 0.000119216 0.000001964 0.000023499 6 6 -0.000033209 0.000100284 -0.000018477 7 1 -0.000003134 0.000003015 -0.000012981 8 1 -0.000003739 -0.000001494 0.000018636 9 1 -0.000008225 0.000003239 -0.000028881 10 1 0.000003054 0.000001232 -0.000039818 11 16 0.000227145 0.000126196 -0.000086671 12 8 0.000017101 -0.000218493 -0.000179188 13 6 -0.000004313 0.000154193 0.000226006 14 1 0.000029159 -0.000020427 -0.000025682 15 1 -0.000008584 -0.000007043 0.000019750 16 6 -0.000040332 0.000077009 -0.000025524 17 1 0.000000215 -0.000035700 -0.000182294 18 1 0.000053177 -0.000017734 0.000046516 19 8 -0.000211658 -0.000050926 0.000158653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330109 RMS 0.000106977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259464 RMS 0.000058007 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-6.98D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3216D-01 Trust test= 1.50D+00 RLast= 7.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23075 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33465 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36576 0.38762 0.40388 Eigenvalues --- 0.41695 0.44166 0.45324 0.45857 0.46186 Eigenvalues --- 0.89767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03565830D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77491 -0.66411 -0.57918 0.46839 Iteration 1 RMS(Cart)= 0.00771032 RMS(Int)= 0.00004023 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00007 0.00025 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83882 0.00003 0.00017 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R14 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R15 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R16 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R17 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R18 2.09551 -0.00001 0.00023 -0.00019 0.00004 2.09555 R19 2.08910 0.00008 0.00027 0.00027 0.00055 2.08964 R20 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 A1 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09940 -0.00014 -0.00175 -0.00058 -0.00232 2.09707 A9 2.10091 0.00009 0.00189 0.00057 0.00247 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A12 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00007 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A19 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A20 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A21 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A22 2.08550 0.00005 -0.00115 -0.00023 -0.00136 2.08414 A23 1.90251 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A24 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A25 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A26 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A27 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A28 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A29 1.97780 -0.00001 0.00272 0.00050 0.00322 1.98102 A30 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A31 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A32 1.87468 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A33 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A34 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 D1 -0.00570 0.00003 0.00007 0.00110 0.00118 -0.00452 D2 -3.13716 -0.00002 -0.00138 0.00096 -0.00041 -3.13756 D3 3.13386 0.00005 0.00019 0.00158 0.00177 3.13563 D4 0.00240 -0.00001 -0.00126 0.00144 0.00018 0.00258 D5 -0.01345 0.00002 0.00021 0.00094 0.00115 -0.01230 D6 3.13417 0.00002 -0.00138 0.00231 0.00093 3.13510 D7 3.13018 0.00001 0.00009 0.00046 0.00056 3.13074 D8 -0.00538 0.00001 -0.00150 0.00184 0.00034 -0.00504 D9 0.02220 -0.00006 -0.00020 -0.00271 -0.00292 0.01928 D10 -3.08617 -0.00011 -0.00272 -0.00152 -0.00423 -3.09040 D11 -3.12956 -0.00001 0.00125 -0.00257 -0.00132 -3.13088 D12 0.04526 -0.00005 -0.00126 -0.00138 -0.00263 0.04263 D13 -0.01976 0.00005 0.00005 0.00230 0.00235 -0.01740 D14 3.08186 0.00004 -0.00052 0.00310 0.00258 3.08444 D15 3.08858 0.00008 0.00247 0.00109 0.00358 3.09216 D16 -0.09298 0.00008 0.00190 0.00188 0.00380 -0.08918 D17 -2.44989 0.00003 -0.00880 -0.00397 -0.01276 -2.46266 D18 -0.31849 -0.00006 -0.00999 -0.00465 -0.01465 -0.33313 D19 1.71000 -0.00002 -0.01020 -0.00455 -0.01474 1.69526 D20 0.72528 -0.00001 -0.01129 -0.00276 -0.01404 0.71124 D21 2.85669 -0.00010 -0.01248 -0.00344 -0.01592 2.84076 D22 -1.39802 -0.00007 -0.01268 -0.00333 -0.01601 -1.41403 D23 0.00083 0.00001 0.00023 -0.00029 -0.00005 0.00078 D24 3.14115 -0.00003 0.00082 -0.00204 -0.00122 3.13993 D25 -3.10014 0.00001 0.00078 -0.00109 -0.00032 -3.10046 D26 0.04018 -0.00003 0.00136 -0.00285 -0.00149 0.03869 D27 -0.83859 -0.00002 0.00223 -0.00081 0.00142 -0.83717 D28 1.29040 -0.00002 0.00295 -0.00171 0.00125 1.29165 D29 -2.82456 0.00000 0.00331 -0.00158 0.00173 -2.82284 D30 2.26273 -0.00003 0.00167 -0.00001 0.00167 2.26440 D31 -1.89146 -0.00002 0.00239 -0.00090 0.00150 -1.88996 D32 0.27676 0.00000 0.00275 -0.00077 0.00197 0.27873 D33 0.01584 -0.00004 -0.00036 -0.00134 -0.00171 0.01414 D34 -3.13177 -0.00004 0.00123 -0.00272 -0.00149 -3.13326 D35 -3.12448 0.00000 -0.00094 0.00041 -0.00054 -3.12501 D36 0.01109 0.00000 0.00065 -0.00097 -0.00032 0.01077 D37 -0.45125 -0.00003 -0.01403 -0.00169 -0.01573 -0.46697 D38 1.44714 0.00000 -0.01301 -0.00225 -0.01526 1.43188 D39 -0.43449 0.00002 0.01576 0.00250 0.01825 -0.41624 D40 -2.61502 0.00010 0.01709 0.00306 0.02015 -2.59487 D41 1.70225 0.00003 0.01666 0.00278 0.01945 1.72170 D42 -2.41534 -0.00006 0.01440 0.00258 0.01697 -2.39837 D43 1.68732 0.00001 0.01573 0.00314 0.01887 1.70619 D44 -0.27860 -0.00006 0.01530 0.00286 0.01816 -0.26044 D45 1.09717 0.00002 0.00600 0.00099 0.00700 1.10417 D46 -1.06180 0.00004 0.00578 0.00166 0.00744 -1.05436 D47 -3.08340 0.00001 0.00526 0.00152 0.00679 -3.07660 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039800 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-4.022768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001412 -1.053065 -0.142981 2 6 0 1.709872 -1.555056 0.024424 3 6 0 0.627861 -0.678879 0.214739 4 6 0 0.857247 0.711045 0.211281 5 6 0 2.156025 1.206861 0.040435 6 6 0 3.227667 0.327771 -0.127913 7 1 0 3.835758 -1.738875 -0.284430 8 1 0 1.543459 -2.630592 0.015133 9 1 0 2.331699 2.282090 0.036423 10 1 0 4.236672 0.716392 -0.252639 11 16 0 -2.061868 -0.261000 -0.385756 12 8 0 -1.335224 1.241226 -0.574638 13 6 0 -0.310536 1.647199 0.340628 14 1 0 -0.718618 1.678265 1.369234 15 1 0 -0.082355 2.681286 0.011550 16 6 0 -0.733187 -1.217138 0.457174 17 1 0 -0.833239 -2.270948 0.137408 18 1 0 -0.945439 -1.231455 1.549839 19 8 0 -3.110507 -0.173163 0.633462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.429346 1.405225 0.000000 4 C 2.799111 2.428394 1.408729 0.000000 5 C 2.419831 2.797766 2.433451 1.400659 0.000000 6 C 1.399330 2.423209 2.808869 2.425044 1.396265 7 H 1.089255 2.156054 3.415167 3.888362 3.406523 8 H 2.153884 1.088373 2.165028 3.417001 3.886119 9 H 3.406458 3.887223 3.420847 2.161658 1.089493 10 H 2.160757 3.408952 3.897273 3.411123 2.157670 11 S 5.130605 4.008598 2.787447 3.134097 4.486299 12 O 4.925089 4.177401 2.857205 2.388659 3.545182 13 C 4.300500 3.799536 2.511389 1.502276 2.523478 14 H 4.856499 4.261508 2.949914 2.181679 3.201797 15 H 4.845500 4.599874 3.440407 2.191939 2.680506 16 C 3.786071 2.503997 1.483559 2.511540 3.794336 17 H 4.033162 2.644368 2.162285 3.428627 4.586966 18 H 4.298266 3.079332 2.136143 2.968960 4.224070 19 O 6.223555 5.051397 3.795586 4.086947 5.476542 6 7 8 9 10 6 C 0.000000 7 H 2.159930 0.000000 8 H 3.407187 2.477808 0.000000 9 H 2.156184 4.305032 4.975562 0.000000 10 H 1.088427 2.487986 4.304346 2.482718 0.000000 11 S 5.328444 6.080821 4.332905 5.094013 6.375313 12 O 4.674819 5.975305 4.860619 3.860455 5.605814 13 C 3.805168 5.389615 4.673622 2.734416 4.679259 14 H 4.431529 5.929063 5.051419 3.383108 5.301940 15 H 4.063831 5.914138 5.555117 2.446963 4.752325 16 C 4.291554 4.658052 2.715947 4.670669 5.379764 17 H 4.828528 4.718112 2.406862 5.545916 5.897485 18 H 4.760341 5.146053 3.241530 5.037366 5.822140 19 O 6.403364 7.179455 5.299122 6.000194 7.453692 11 12 13 14 15 11 S 0.000000 12 O 1.679396 0.000000 13 C 2.689985 1.432659 0.000000 14 H 2.940248 2.085628 1.107035 0.000000 15 H 3.568385 1.996765 1.108916 1.803937 0.000000 16 C 1.841229 2.733246 2.897696 3.035692 3.977420 17 H 2.413115 3.618614 3.958079 4.138456 5.010418 18 H 2.436130 3.283213 3.186212 2.924131 4.291945 19 O 1.464979 2.571310 3.352508 3.112922 4.207655 16 17 18 19 16 C 0.000000 17 H 1.105792 0.000000 18 H 1.113182 1.757298 0.000000 19 O 2.602424 3.135717 2.578226 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 2.997754 -0.931244 -0.163199 2 6 0 1.724254 -1.489679 -0.043018 3 6 0 0.605164 -0.665161 0.163048 4 6 0 0.779426 0.731441 0.223490 5 6 0 2.060464 1.284141 0.099752 6 6 0 3.168911 0.455359 -0.084701 7 1 0 3.860998 -1.577432 -0.317233 8 1 0 1.600703 -2.569433 -0.101523 9 1 0 2.193520 2.364525 0.145139 10 1 0 4.163853 0.887819 -0.172692 11 16 0 -2.087654 -0.326077 -0.472261 12 8 0 -1.417682 1.209951 -0.582384 13 6 0 -0.426621 1.615160 0.369516 14 1 0 -0.854201 1.585683 1.390218 15 1 0 -0.233584 2.670628 0.089481 16 6 0 -0.737705 -1.265753 0.355248 17 1 0 -0.790185 -2.307761 -0.011143 18 1 0 -0.969007 -1.335736 1.441883 19 8 0 -3.157259 -0.323281 0.528788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257665 0.6885827 0.5673914 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 341.1081812096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 -0.000106 -0.000218 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789668824644E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 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 -0.000059864 -0.000076789 -0.000011681 2 6 0.000098432 -0.000043998 -0.000001413 3 6 -0.000050302 0.000111871 0.000030389 4 6 -0.000022125 -0.000049299 -0.000026051 5 6 0.000094677 -0.000008499 -0.000046009 6 6 -0.000024389 0.000081184 0.000030231 7 1 0.000011140 0.000008242 0.000009732 8 1 -0.000005758 0.000003528 0.000034878 9 1 -0.000014274 0.000005709 0.000003990 10 1 0.000005997 -0.000009090 -0.000027872 11 16 0.000016639 0.000093708 -0.000024267 12 8 -0.000073190 -0.000061017 -0.000030482 13 6 0.000046236 0.000066396 0.000046229 14 1 -0.000004576 -0.000009235 -0.000005040 15 1 -0.000016228 -0.000046046 0.000029760 16 6 -0.000009295 -0.000023456 0.000117930 17 1 -0.000009745 -0.000017708 -0.000044028 18 1 0.000019011 -0.000011460 -0.000079348 19 8 -0.000002387 -0.000014043 -0.000006949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117930 RMS 0.000045582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081363 RMS 0.000022701 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.50D-06 DEPred=-4.02D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9385D-01 Trust test= 1.37D+00 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06495 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22742 0.23125 Eigenvalues --- 0.23784 0.24541 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33570 0.34878 0.34893 Eigenvalues --- 0.34986 0.35013 0.36619 0.38416 0.40340 Eigenvalues --- 0.41688 0.43962 0.45300 0.45833 0.46167 Eigenvalues --- 0.89668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79279485D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52439 -0.66869 -0.03293 0.39586 -0.21862 Iteration 1 RMS(Cart)= 0.00228574 RMS(Int)= 0.00001532 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R14 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76849 R16 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R17 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R18 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R19 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R20 2.10361 -0.00008 -0.00008 -0.00027 -0.00034 2.10326 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A9 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A20 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A21 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A22 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A23 1.90117 0.00000 -0.00057 0.00024 -0.00031 1.90086 A24 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A25 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A26 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A27 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A28 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A29 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A30 1.96223 0.00000 -0.00041 0.00001 -0.00042 1.96180 A31 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A32 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A33 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A34 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82834 D1 -0.00452 0.00000 0.00038 -0.00007 0.00032 -0.00420 D2 -3.13756 0.00001 0.00078 -0.00033 0.00045 -3.13712 D3 3.13563 0.00000 0.00050 -0.00019 0.00031 3.13594 D4 0.00258 0.00000 0.00090 -0.00046 0.00044 0.00302 D5 -0.01230 0.00001 0.00092 0.00021 0.00113 -0.01117 D6 3.13510 0.00001 0.00113 0.00001 0.00113 3.13624 D7 3.13074 0.00001 0.00080 0.00034 0.00113 3.13188 D8 -0.00504 0.00001 0.00101 0.00014 0.00114 -0.00390 D9 0.01928 -0.00002 -0.00184 -0.00023 -0.00208 0.01721 D10 -3.09040 -0.00003 -0.00247 -0.00049 -0.00297 -3.09336 D11 -3.13088 -0.00002 -0.00224 0.00004 -0.00221 -3.13309 D12 0.04263 -0.00003 -0.00287 -0.00022 -0.00310 0.03953 D13 -0.01740 0.00002 0.00202 0.00039 0.00241 -0.01499 D14 3.08444 0.00003 0.00223 0.00074 0.00298 3.08742 D15 3.09216 0.00003 0.00264 0.00065 0.00329 3.09545 D16 -0.08918 0.00003 0.00286 0.00100 0.00385 -0.08533 D17 -2.46266 -0.00001 -0.00153 -0.00079 -0.00231 -2.46496 D18 -0.33313 -0.00003 -0.00277 -0.00059 -0.00335 -0.33648 D19 1.69526 -0.00001 -0.00233 -0.00069 -0.00302 1.69224 D20 0.71124 -0.00001 -0.00217 -0.00105 -0.00320 0.70804 D21 2.84076 -0.00003 -0.00340 -0.00086 -0.00424 2.83652 D22 -1.41403 -0.00002 -0.00296 -0.00095 -0.00391 -1.41795 D23 0.00078 -0.00001 -0.00074 -0.00025 -0.00100 -0.00021 D24 3.13993 -0.00001 -0.00083 0.00015 -0.00068 3.13925 D25 -3.10046 -0.00001 -0.00096 -0.00060 -0.00157 -3.10202 D26 0.03869 -0.00001 -0.00105 -0.00020 -0.00125 0.03744 D27 -0.83717 -0.00002 -0.00188 -0.00051 -0.00240 -0.83958 D28 1.29165 -0.00002 -0.00243 -0.00026 -0.00269 1.28897 D29 -2.82284 -0.00001 -0.00211 -0.00040 -0.00251 -2.82535 D30 2.26440 -0.00001 -0.00167 -0.00016 -0.00184 2.26256 D31 -1.88996 -0.00001 -0.00222 0.00009 -0.00212 -1.89208 D32 0.27873 -0.00001 -0.00189 -0.00005 -0.00194 0.27679 D33 0.01414 -0.00001 -0.00073 -0.00005 -0.00078 0.01335 D34 -3.13326 -0.00001 -0.00094 0.00015 -0.00079 -3.13405 D35 -3.12501 -0.00001 -0.00064 -0.00045 -0.00110 -3.12611 D36 0.01077 -0.00001 -0.00085 -0.00025 -0.00110 0.00967 D37 -0.46697 0.00002 -0.00010 0.00023 0.00012 -0.46686 D38 1.43188 0.00001 0.00014 0.00020 0.00035 1.43224 D39 -0.41624 0.00000 0.00075 0.00038 0.00113 -0.41511 D40 -2.59487 0.00001 0.00179 0.00023 0.00202 -2.59285 D41 1.72170 0.00000 0.00131 0.00044 0.00176 1.72346 D42 -2.39837 -0.00002 0.00007 0.00052 0.00059 -2.39779 D43 1.70619 0.00000 0.00111 0.00037 0.00147 1.70766 D44 -0.26044 -0.00001 0.00063 0.00058 0.00122 -0.25922 D45 1.10417 0.00000 0.00047 -0.00021 0.00027 1.10444 D46 -1.05436 0.00000 0.00096 -0.00039 0.00057 -1.05379 D47 -3.07660 0.00000 0.00071 -0.00022 0.00049 -3.07611 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010493 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-5.315530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001527 -1.053175 -0.141695 2 6 0 1.710228 -1.555038 0.027157 3 6 0 0.627899 -0.678564 0.215521 4 6 0 0.857329 0.711238 0.211116 5 6 0 2.156013 1.207015 0.038390 6 6 0 3.227527 0.327850 -0.129692 7 1 0 3.836065 -1.739012 -0.281894 8 1 0 1.543986 -2.630615 0.020685 9 1 0 2.331442 2.282283 0.033040 10 1 0 4.236334 0.716304 -0.256622 11 16 0 -2.061797 -0.259609 -0.386258 12 8 0 -1.335168 1.242609 -0.573525 13 6 0 -0.310297 1.647411 0.342235 14 1 0 -0.718163 1.676734 1.370938 15 1 0 -0.082317 2.681935 0.014837 16 6 0 -0.733459 -1.217287 0.455737 17 1 0 -0.833148 -2.270236 0.132610 18 1 0 -0.946496 -1.234572 1.548020 19 8 0 -3.110809 -0.173307 0.632772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428432 1.408619 0.000000 5 C 2.419873 2.797818 2.433499 1.400789 0.000000 6 C 1.399447 2.423234 2.808933 2.425072 1.396182 7 H 1.089257 2.156047 3.415304 3.888400 3.406498 8 H 2.153860 1.088369 2.165105 3.416979 3.886167 9 H 3.406587 3.887284 3.420815 2.161690 1.089498 10 H 2.160790 3.408920 3.897355 3.411228 2.157676 11 S 5.130966 4.009641 2.787854 3.133799 4.485670 12 O 4.925853 4.178766 2.857820 2.388527 3.544581 13 C 4.300644 3.799668 2.511260 1.502319 2.523679 14 H 4.855570 4.259951 2.948610 2.181639 3.202688 15 H 4.846199 4.600576 3.440586 2.192055 2.680684 16 C 3.786024 2.503870 1.483652 2.511903 3.794795 17 H 4.032520 2.644124 2.162164 3.428274 4.586419 18 H 4.298247 3.077971 2.136216 2.971073 4.226806 19 O 6.223714 5.051569 3.795698 4.087338 5.477042 6 7 8 9 10 6 C 0.000000 7 H 2.159955 0.000000 8 H 3.407263 2.477930 0.000000 9 H 2.156214 4.305101 4.975622 0.000000 10 H 1.088439 2.487857 4.304359 2.482904 0.000000 11 S 5.328028 6.081472 4.334622 5.092895 6.374611 12 O 4.674608 5.976351 4.862559 3.859129 5.605271 13 C 3.805280 5.389779 4.673678 2.734492 4.679470 14 H 4.431687 5.927915 5.049135 3.384783 5.302681 15 H 4.064193 5.914942 5.555905 2.446689 4.752698 16 C 4.291804 4.657987 2.715423 4.671111 5.380063 17 H 4.827830 4.717581 2.406900 5.545266 5.896658 18 H 4.762179 5.145477 3.237929 5.040666 5.824464 19 O 6.403672 7.179631 5.299068 6.000641 7.454055 11 12 13 14 15 11 S 0.000000 12 O 1.679201 0.000000 13 C 2.689829 1.432775 0.000000 14 H 2.939816 2.085689 1.106998 0.000000 15 H 3.568178 1.996864 1.108784 1.803812 0.000000 16 C 1.841354 2.733591 2.898007 3.035323 3.977726 17 H 2.412762 3.618111 3.957938 4.138267 5.010150 18 H 2.436367 3.284577 3.188181 2.925611 4.293772 19 O 1.465024 2.571550 3.352953 3.113245 4.207851 16 17 18 19 16 C 0.000000 17 H 1.105916 0.000000 18 H 1.112999 1.757507 0.000000 19 O 2.602504 3.136082 2.578413 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 2.998023 -0.931132 -0.162456 2 6 0 1.724844 -1.489791 -0.041029 3 6 0 0.605308 -0.665213 0.163503 4 6 0 0.779370 0.731318 0.223618 5 6 0 2.060239 1.284359 0.098205 6 6 0 3.168709 0.455783 -0.086398 7 1 0 3.861557 -1.577158 -0.315561 8 1 0 1.601620 -2.569702 -0.097198 9 1 0 2.192866 2.364837 0.142734 10 1 0 4.163414 0.888396 -0.176440 11 16 0 -2.087582 -0.325229 -0.472799 12 8 0 -1.417955 1.210898 -0.580640 13 6 0 -0.426718 1.614686 0.371856 14 1 0 -0.853976 1.582931 1.392585 15 1 0 -0.234143 2.670671 0.093984 16 6 0 -0.737690 -1.266527 0.353235 17 1 0 -0.789594 -2.307358 -0.016937 18 1 0 -0.969602 -1.340020 1.439321 19 8 0 -3.157463 -0.324628 0.528027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254791 0.6885694 0.5673295 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 341.1009017106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 0.000004 -0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677488253E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 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 -0.000039126 -0.000026122 0.000002228 2 6 0.000039739 0.000012036 -0.000005062 3 6 -0.000026877 0.000017499 -0.000009963 4 6 -0.000014806 -0.000015836 0.000006258 5 6 0.000030766 -0.000024822 0.000001606 6 6 -0.000025114 0.000040101 0.000013684 7 1 0.000006339 0.000005092 0.000005470 8 1 -0.000007472 0.000003633 0.000002802 9 1 -0.000009848 -0.000000303 -0.000005239 10 1 -0.000000260 -0.000006935 -0.000008774 11 16 -0.000032217 0.000024156 0.000011020 12 8 -0.000031440 -0.000007863 0.000019589 13 6 0.000041974 -0.000009945 -0.000034725 14 1 -0.000007346 -0.000005715 0.000009173 15 1 -0.000001592 -0.000006170 0.000008401 16 6 0.000044315 -0.000005833 0.000040819 17 1 -0.000002128 0.000011216 0.000002446 18 1 -0.000008223 -0.000004405 -0.000027668 19 8 0.000043318 0.000000215 -0.000032066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044315 RMS 0.000020563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053309 RMS 0.000010803 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.66D-07 DEPred=-5.32D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01975 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32520 0.32693 Eigenvalues --- 0.32967 0.33074 0.33635 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40370 Eigenvalues --- 0.41698 0.43766 0.45228 0.45795 0.46241 Eigenvalues --- 0.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.19950557D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23151 -0.25790 -0.04011 0.08531 -0.01880 Iteration 1 RMS(Cart)= 0.00051891 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.76849 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R16 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R17 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R18 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R19 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R20 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A20 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A21 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A22 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 A23 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A24 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A25 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A26 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A27 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A28 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A29 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A30 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A31 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A32 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A33 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A34 1.82834 0.00000 -0.00002 0.00000 -0.00002 1.82831 D1 -0.00420 0.00000 0.00010 -0.00020 -0.00009 -0.00430 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D4 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00011 0.00028 -0.01089 D6 3.13624 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13188 0.00000 0.00016 0.00014 0.00029 3.13217 D8 -0.00390 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00039 0.00012 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D11 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00005 -0.00037 0.03915 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.08742 0.00000 0.00054 0.00004 0.00059 3.08801 D15 3.09545 0.00000 0.00039 0.00006 0.00046 3.09590 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D18 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33659 D19 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D20 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D21 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D22 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D26 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D27 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D28 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D29 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D30 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D31 -1.89208 0.00000 -0.00045 -0.00008 -0.00053 -1.89261 D32 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00007 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D36 0.00967 0.00000 -0.00019 0.00004 -0.00015 0.00951 D37 -0.46686 0.00002 0.00092 0.00010 0.00102 -0.46584 D38 1.43224 0.00000 0.00087 0.00006 0.00093 1.43317 D39 -0.41511 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D40 -2.59285 0.00000 -0.00075 0.00011 -0.00064 -2.59350 D41 1.72346 0.00000 -0.00075 0.00017 -0.00057 1.72289 D42 -2.39779 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D43 1.70766 0.00000 -0.00072 0.00015 -0.00058 1.70708 D44 -0.25922 0.00001 -0.00072 0.00021 -0.00050 -0.25972 D45 1.10444 -0.00001 -0.00035 -0.00013 -0.00048 1.10396 D46 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D47 -3.07611 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.837778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001516 -1.053199 -0.141529 2 6 0 1.710285 -1.555032 0.027521 3 6 0 0.627936 -0.678519 0.215634 4 6 0 0.857382 0.711228 0.211093 5 6 0 2.156007 1.207008 0.037962 6 6 0 3.227468 0.327861 -0.130092 7 1 0 3.836133 -1.739002 -0.281443 8 1 0 1.544008 -2.630602 0.021498 9 1 0 2.331304 2.282293 0.032233 10 1 0 4.236234 0.716245 -0.257545 11 16 0 -2.061515 -0.259434 -0.386799 12 8 0 -1.335240 1.243039 -0.573057 13 6 0 -0.310168 1.647349 0.342707 14 1 0 -0.717941 1.676083 1.371486 15 1 0 -0.082234 2.682040 0.015897 16 6 0 -0.733432 -1.217147 0.455701 17 1 0 -0.833136 -2.270080 0.132582 18 1 0 -0.946852 -1.234388 1.547842 19 8 0 -3.111057 -0.173776 0.631681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 S 5.130741 4.009578 2.787778 3.133628 4.485350 12 O 4.926092 4.179129 2.858055 2.388578 3.544495 13 C 4.300547 3.799582 2.511145 1.502271 2.523646 14 H 4.855158 4.259417 2.948140 2.181537 3.202795 15 H 4.846268 4.600657 3.440580 2.192049 2.680658 16 C 3.785948 2.503849 1.483603 2.511803 3.794719 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 H 4.298420 3.078079 2.136288 2.971125 4.227041 19 O 6.223728 5.051556 3.795778 4.087620 5.477319 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 S 5.327678 6.081322 4.334621 5.092428 6.374190 12 O 4.674620 5.976680 4.862988 3.858753 5.605210 13 C 3.805188 5.389689 4.673544 2.734396 4.679426 14 H 4.431557 5.927442 5.048408 3.385112 5.302724 15 H 4.064185 5.915033 5.555975 2.446473 4.752713 16 C 4.291728 4.657965 2.715349 4.670975 5.379991 17 H 4.827711 4.717577 2.406892 5.545074 5.896511 18 H 4.762460 5.145664 3.237827 5.040875 5.824841 19 O 6.403814 7.179636 5.298862 6.000908 7.454229 11 12 13 14 15 11 S 0.000000 12 O 1.679164 0.000000 13 C 2.689836 1.432781 0.000000 14 H 2.939895 2.085625 1.107019 0.000000 15 H 3.568191 1.996901 1.108757 1.803800 0.000000 16 C 1.841419 2.733684 2.897802 3.034746 3.977580 17 H 2.412751 3.618292 3.957765 4.137676 5.010086 18 H 2.436359 3.284311 3.187809 2.924781 4.293346 19 O 1.464983 2.571436 3.353353 3.113887 4.208163 16 17 18 19 16 C 0.000000 17 H 1.105900 0.000000 18 H 1.112932 1.757428 0.000000 19 O 2.602439 3.135684 2.578378 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 3.861564 -1.577177 -0.315303 8 1 0 1.601598 -2.569752 -0.096420 9 1 0 2.192703 2.364849 0.141917 10 1 0 4.163277 0.888362 -0.177550 11 16 0 -2.087369 -0.325065 -0.473042 12 8 0 -1.418141 1.211264 -0.579901 13 6 0 -0.426613 1.614562 0.372511 14 1 0 -0.853676 1.582201 1.393324 15 1 0 -0.234128 2.670691 0.095232 16 6 0 -0.737669 -1.266434 0.353371 17 1 0 -0.789611 -2.307245 -0.016804 18 1 0 -0.969878 -1.339908 1.439326 19 8 0 -3.157666 -0.325124 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 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 341.1030183403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677987128E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 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 -0.000007418 -0.000020770 -0.000001944 2 6 0.000023247 -0.000008530 0.000000195 3 6 -0.000016728 0.000002893 0.000000422 4 6 -0.000018474 -0.000005405 0.000004714 5 6 0.000023699 0.000006318 -0.000000412 6 6 0.000003686 0.000021216 0.000001091 7 1 0.000003496 0.000000954 0.000001834 8 1 -0.000003179 -0.000001993 -0.000003323 9 1 -0.000001770 0.000003239 -0.000002018 10 1 0.000002130 -0.000002472 -0.000000682 11 16 -0.000015724 0.000008239 0.000009671 12 8 -0.000008007 0.000002931 0.000004811 13 6 0.000005824 0.000000868 -0.000014897 14 1 -0.000004736 0.000001416 0.000008692 15 1 -0.000002101 0.000001296 0.000000006 16 6 0.000012723 -0.000008825 0.000002841 17 1 -0.000002812 -0.000001434 0.000002075 18 1 -0.000005401 -0.000000016 -0.000000543 19 8 0.000011545 0.000000076 -0.000012531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023699 RMS 0.000008757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025208 RMS 0.000005052 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.99D-08 DEPred=-3.84D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.12D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15441 0.16000 0.16002 0.16009 Eigenvalues --- 0.18810 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24544 0.31495 0.31844 0.32696 Eigenvalues --- 0.32954 0.33247 0.34022 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37993 0.40568 Eigenvalues --- 0.41683 0.43136 0.44991 0.45804 0.50552 Eigenvalues --- 0.88074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.38908605D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02050 0.02199 -0.06617 0.03064 -0.00695 Iteration 1 RMS(Cart)= 0.00007613 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R16 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R17 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R18 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R19 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R20 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A20 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A21 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A22 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A23 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A24 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A25 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A26 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A27 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A28 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A29 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A30 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A31 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A32 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A33 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A34 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 D1 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D5 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00002 0.00001 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00008 0.00000 0.00008 -0.08464 D17 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D18 -0.33659 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D19 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D20 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D21 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83638 D22 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00009 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D28 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28824 D29 -2.82607 0.00000 -0.00012 0.00006 -0.00006 -2.82613 D30 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D31 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89263 D32 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D35 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00005 0.00001 0.00953 D37 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D38 1.43317 0.00000 0.00025 -0.00003 0.00022 1.43338 D39 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D40 -2.59350 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D41 1.72289 0.00000 -0.00023 0.00014 -0.00009 1.72279 D42 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D43 1.70708 0.00000 -0.00024 0.00009 -0.00014 1.70693 D44 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D45 1.10396 0.00000 -0.00010 -0.00006 -0.00017 1.10379 D46 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D47 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.449412D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,16) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(11,19) 1.465 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4328 -DE/DX = 0.0 ! ! R17 R(13,14) 1.107 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1088 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1059 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7383 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,16) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0448 -DE/DX = 0.0 ! ! A19 A(12,11,16) 101.781 -DE/DX = 0.0 ! ! A20 A(12,11,19) 109.5521 -DE/DX = 0.0 ! ! A21 A(16,11,19) 103.24 -DE/DX = 0.0 ! ! A22 A(11,12,13) 119.409 -DE/DX = 0.0 ! ! A23 A(4,13,12) 108.917 -DE/DX = 0.0 ! ! A24 A(4,13,14) 112.5738 -DE/DX = 0.0 ! ! A25 A(4,13,15) 113.3231 -DE/DX = 0.0 ! ! A26 A(12,13,14) 109.7409 -DE/DX = 0.0 ! ! A27 A(12,13,15) 102.8278 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.9913 -DE/DX = 0.0 ! ! A29 A(3,16,11) 113.5125 -DE/DX = 0.0 ! ! A30 A(3,16,17) 112.4028 -DE/DX = 0.0 ! ! A31 A(3,16,18) 109.9 -DE/DX = 0.0 ! ! A32 A(11,16,17) 107.2465 -DE/DX = 0.0 ! ! A33 A(11,16,18) 108.5863 -DE/DX = 0.0 ! ! A34 A(17,16,18) 104.7547 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7437 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4602 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -177.2531 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.533 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) 2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.834 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 176.9297 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(16,3,4,13) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,16,11) -141.2276 -DE/DX = 0.0 ! ! D18 D(2,3,16,17) -19.2849 -DE/DX = 0.0 ! ! D19 D(2,3,16,18) 96.9587 -DE/DX = 0.0 ! ! D20 D(4,3,16,11) 40.571 -DE/DX = 0.0 ! ! D21 D(4,3,16,17) 162.5137 -DE/DX = 0.0 ! ! D22 D(4,3,16,18) -81.2427 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.848 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) 2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,13,12) -48.1348 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 73.8131 -DE/DX = 0.0 ! ! D29 D(3,4,13,15) -161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,13,12) 129.6133 -DE/DX = 0.0 ! ! D31 D(5,4,13,14) -108.4387 -DE/DX = 0.0 ! ! D32 D(5,4,13,15) 15.8263 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5803 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.5451 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) -26.6905 -DE/DX = 0.0 ! ! D38 D(19,11,12,13) 82.1143 -DE/DX = 0.0 ! ! D39 D(12,11,16,3) -23.8284 -DE/DX = 0.0 ! ! D40 D(12,11,16,17) -148.5964 -DE/DX = 0.0 ! ! D41 D(12,11,16,18) 98.7141 -DE/DX = 0.0 ! ! D42 D(19,11,16,3) -137.4236 -DE/DX = 0.0 ! ! D43 D(19,11,16,17) 97.8084 -DE/DX = 0.0 ! ! D44 D(19,11,16,18) -14.8811 -DE/DX = 0.0 ! ! D45 D(11,12,13,4) 63.2522 -DE/DX = 0.0 ! ! D46 D(11,12,13,14) -60.3972 -DE/DX = 0.0 ! ! D47 D(11,12,13,15) -176.2657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001516 -1.053199 -0.141529 2 6 0 1.710285 -1.555032 0.027521 3 6 0 0.627936 -0.678519 0.215634 4 6 0 0.857382 0.711228 0.211093 5 6 0 2.156007 1.207008 0.037962 6 6 0 3.227468 0.327861 -0.130092 7 1 0 3.836133 -1.739002 -0.281443 8 1 0 1.544008 -2.630602 0.021498 9 1 0 2.331304 2.282293 0.032233 10 1 0 4.236234 0.716245 -0.257545 11 16 0 -2.061515 -0.259434 -0.386799 12 8 0 -1.335240 1.243039 -0.573057 13 6 0 -0.310168 1.647349 0.342707 14 1 0 -0.717941 1.676083 1.371486 15 1 0 -0.082234 2.682040 0.015897 16 6 0 -0.733432 -1.217147 0.455701 17 1 0 -0.833136 -2.270080 0.132582 18 1 0 -0.946852 -1.234388 1.547842 19 8 0 -3.111057 -0.173776 0.631681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 S 5.130741 4.009578 2.787778 3.133628 4.485350 12 O 4.926092 4.179129 2.858055 2.388578 3.544495 13 C 4.300547 3.799582 2.511145 1.502271 2.523646 14 H 4.855158 4.259417 2.948140 2.181537 3.202795 15 H 4.846268 4.600657 3.440580 2.192049 2.680658 16 C 3.785948 2.503849 1.483603 2.511803 3.794719 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 H 4.298420 3.078079 2.136288 2.971125 4.227041 19 O 6.223728 5.051556 3.795778 4.087620 5.477319 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 S 5.327678 6.081322 4.334621 5.092428 6.374190 12 O 4.674620 5.976680 4.862988 3.858753 5.605210 13 C 3.805188 5.389689 4.673544 2.734396 4.679426 14 H 4.431557 5.927442 5.048408 3.385112 5.302724 15 H 4.064185 5.915033 5.555975 2.446473 4.752713 16 C 4.291728 4.657965 2.715349 4.670975 5.379991 17 H 4.827711 4.717577 2.406892 5.545074 5.896511 18 H 4.762460 5.145664 3.237827 5.040875 5.824841 19 O 6.403814 7.179636 5.298862 6.000908 7.454229 11 12 13 14 15 11 S 0.000000 12 O 1.679164 0.000000 13 C 2.689836 1.432781 0.000000 14 H 2.939895 2.085625 1.107019 0.000000 15 H 3.568191 1.996901 1.108757 1.803800 0.000000 16 C 1.841419 2.733684 2.897802 3.034746 3.977580 17 H 2.412751 3.618292 3.957765 4.137676 5.010086 18 H 2.436359 3.284311 3.187809 2.924781 4.293346 19 O 1.464983 2.571436 3.353353 3.113887 4.208163 16 17 18 19 16 C 0.000000 17 H 1.105900 0.000000 18 H 1.112932 1.757428 0.000000 19 O 2.602439 3.135684 2.578378 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 3.861564 -1.577177 -0.315303 8 1 0 1.601598 -2.569752 -0.096420 9 1 0 2.192703 2.364849 0.141917 10 1 0 4.163277 0.888362 -0.177550 11 16 0 -2.087369 -0.325065 -0.473042 12 8 0 -1.418141 1.211264 -0.579901 13 6 0 -0.426613 1.614562 0.372511 14 1 0 -0.853676 1.582201 1.393324 15 1 0 -0.234128 2.670691 0.095232 16 6 0 -0.737669 -1.266434 0.353371 17 1 0 -0.789611 -2.307245 -0.016804 18 1 0 -0.969878 -1.339908 1.439326 19 8 0 -3.157666 -0.325124 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 26 8 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 29 11 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 30 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 31 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 32 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 33 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 34 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 35 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 36 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 37 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 38 12 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 39 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 40 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 41 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 42 13 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 43 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 44 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 45 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 46 14 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 47 15 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 48 16 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 49 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 50 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 51 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 52 17 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 53 18 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 54 19 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 55 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 56 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 57 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 26 8 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 29 11 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 30 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 31 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 32 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 33 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 34 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 35 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 36 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 37 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 38 12 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 39 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 40 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 41 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 42 13 C 1S 0.31058 0.33307 -0.01353 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1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.85412 26 8 H 1S 0.84641 27 9 H 1S 0.85109 28 10 H 1S 0.84914 29 11 S 1S 1.83800 30 1PX 0.77483 31 1PY 0.76270 32 1PZ 1.04891 33 1D 0 0.08567 34 1D+1 0.07034 35 1D-1 0.03363 36 1D+2 0.06082 37 1D-2 0.10477 38 12 O 1S 1.86898 39 1PX 1.59200 40 1PY 1.50870 41 1PZ 1.58911 42 13 C 1S 1.09790 43 1PX 0.88610 44 1PY 1.04868 45 1PZ 0.98805 46 14 H 1S 0.86160 47 15 H 1S 0.84542 48 16 C 1S 1.13563 49 1PX 1.09588 50 1PY 1.17209 51 1PZ 1.20833 52 17 H 1S 0.81136 53 18 H 1S 0.79084 54 19 O 1S 1.88507 55 1PX 1.49436 56 1PY 1.70008 57 1PZ 1.62409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558790 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.020730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845418 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811360 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.703597 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.145875 8 H 0.153590 9 H 0.148907 10 H 0.150860 11 S 1.220339 12 O -0.558790 13 C -0.020730 14 H 0.138400 15 H 0.154582 16 C -0.611935 17 H 0.188640 18 H 0.209158 19 O -0.703597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 11 S 1.220339 12 O -0.558790 13 C 0.272252 16 C -0.214137 19 O -0.703597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030183403D+02 E-N=-6.104234490314D+02 KE=-3.436857059405D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230071 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857059405D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|ST4215|19-Oct-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,3.0015161864,-1.0531993041,-0.14 15293097|C,1.710285463,-1.5550322273,0.0275205623|C,0.6279364308,-0.67 85187942,0.2156344891|C,0.8573824057,0.7112283884,0.2110929154|C,2.156 0067806,1.2070076265,0.0379619439|C,3.2274676491,0.3278612107,-0.13009 242|H,3.8361328815,-1.7390017942,-0.2814425597|H,1.5440077159,-2.63060 23145,0.0214979187|H,2.3313041114,2.2822926581,0.0322332645|H,4.236233 7166,0.7162451711,-0.2575454677|S,-2.0615152615,-0.2594342741,-0.38679 87792|O,-1.3352401028,1.2430385027,-0.5730565388|C,-0.3101683088,1.647 349324,0.3427072749|H,-0.7179414276,1.6760831902,1.3714861253|H,-0.082 2342248,2.6820396982,0.0158969675|C,-0.7334320524,-1.2171469817,0.4557 013585|H,-0.8331357468,-2.2700801789,0.1325819256|H,-0.9468516234,-1.2 343876791,1.5478422194|O,-3.1110565928,-0.1737762218,0.6316811099||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.711e-009|RMSF=8.7 57e-006|Dipole=1.5401349,-0.4385671,-0.3392947|PG=C01 [X(C8H8O2S1)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 21:51:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0015161864,-1.0531993041,-0.1415293097 C,0,1.710285463,-1.5550322273,0.0275205623 C,0,0.6279364308,-0.6785187942,0.2156344891 C,0,0.8573824057,0.7112283884,0.2110929154 C,0,2.1560067806,1.2070076265,0.0379619439 C,0,3.2274676491,0.3278612107,-0.13009242 H,0,3.8361328815,-1.7390017942,-0.2814425597 H,0,1.5440077159,-2.6306023145,0.0214979187 H,0,2.3313041114,2.2822926581,0.0322332645 H,0,4.2362337166,0.7162451711,-0.2575454677 S,0,-2.0615152615,-0.2594342741,-0.3867987792 O,0,-1.3352401028,1.2430385027,-0.5730565388 C,0,-0.3101683088,1.647349324,0.3427072749 H,0,-0.7179414276,1.6760831902,1.3714861253 H,0,-0.0822342248,2.6820396982,0.0158969675 C,0,-0.7334320524,-1.2171469817,0.4557013585 H,0,-0.8331357468,-2.2700801789,0.1325819256 H,0,-0.9468516234,-1.2343876791,1.5478422194 O,0,-3.1110565928,-0.1737762218,0.6316811099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6792 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4328 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.107 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1059 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1129 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7383 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9422 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0538 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(12,11,16) 101.781 calculate D2E/DX2 analytically ! ! A20 A(12,11,19) 109.5521 calculate D2E/DX2 analytically ! ! A21 A(16,11,19) 103.24 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 119.409 calculate D2E/DX2 analytically ! ! A23 A(4,13,12) 108.917 calculate D2E/DX2 analytically ! ! A24 A(4,13,14) 112.5738 calculate D2E/DX2 analytically ! ! A25 A(4,13,15) 113.3231 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 109.7409 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 102.8278 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.9913 calculate D2E/DX2 analytically ! ! A29 A(3,16,11) 113.5125 calculate D2E/DX2 analytically ! ! A30 A(3,16,17) 112.4028 calculate D2E/DX2 analytically ! ! A31 A(3,16,18) 109.9 calculate D2E/DX2 analytically ! ! A32 A(11,16,17) 107.2465 calculate D2E/DX2 analytically ! ! A33 A(11,16,18) 108.5863 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 104.7547 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.7437 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4602 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) -177.2531 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.533 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) 2.2433 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.834 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 176.9297 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 177.3821 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,13) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,11) -141.2276 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,17) -19.2849 calculate D2E/DX2 analytically ! ! D19 D(2,3,16,18) 96.9587 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,11) 40.571 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,17) 162.5137 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,18) -81.2427 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.848 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) -177.7557 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,9) 2.1186 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,12) -48.1348 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,14) 73.8131 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,15) -161.9219 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,12) 129.6133 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,14) -108.4387 calculate D2E/DX2 analytically ! ! D32 D(5,4,13,15) 15.8263 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.116 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.5451 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,13) -26.6905 calculate D2E/DX2 analytically ! ! D38 D(19,11,12,13) 82.1143 calculate D2E/DX2 analytically ! ! D39 D(12,11,16,3) -23.8284 calculate D2E/DX2 analytically ! ! D40 D(12,11,16,17) -148.5964 calculate D2E/DX2 analytically ! ! D41 D(12,11,16,18) 98.7141 calculate D2E/DX2 analytically ! ! D42 D(19,11,16,3) -137.4236 calculate D2E/DX2 analytically ! ! D43 D(19,11,16,17) 97.8084 calculate D2E/DX2 analytically ! ! D44 D(19,11,16,18) -14.8811 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,4) 63.2522 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,14) -60.3972 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,15) -176.2657 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001516 -1.053199 -0.141529 2 6 0 1.710285 -1.555032 0.027521 3 6 0 0.627936 -0.678519 0.215634 4 6 0 0.857382 0.711228 0.211093 5 6 0 2.156007 1.207008 0.037962 6 6 0 3.227468 0.327861 -0.130092 7 1 0 3.836133 -1.739002 -0.281443 8 1 0 1.544008 -2.630602 0.021498 9 1 0 2.331304 2.282293 0.032233 10 1 0 4.236234 0.716245 -0.257545 11 16 0 -2.061515 -0.259434 -0.386799 12 8 0 -1.335240 1.243039 -0.573057 13 6 0 -0.310168 1.647349 0.342707 14 1 0 -0.717941 1.676083 1.371486 15 1 0 -0.082234 2.682040 0.015897 16 6 0 -0.733432 -1.217147 0.455701 17 1 0 -0.833136 -2.270080 0.132582 18 1 0 -0.946852 -1.234388 1.547842 19 8 0 -3.111057 -0.173776 0.631681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 S 5.130741 4.009578 2.787778 3.133628 4.485350 12 O 4.926092 4.179129 2.858055 2.388578 3.544495 13 C 4.300547 3.799582 2.511145 1.502271 2.523646 14 H 4.855158 4.259417 2.948140 2.181537 3.202795 15 H 4.846268 4.600657 3.440580 2.192049 2.680658 16 C 3.785948 2.503849 1.483603 2.511803 3.794719 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 H 4.298420 3.078079 2.136288 2.971125 4.227041 19 O 6.223728 5.051556 3.795778 4.087620 5.477319 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 S 5.327678 6.081322 4.334621 5.092428 6.374190 12 O 4.674620 5.976680 4.862988 3.858753 5.605210 13 C 3.805188 5.389689 4.673544 2.734396 4.679426 14 H 4.431557 5.927442 5.048408 3.385112 5.302724 15 H 4.064185 5.915033 5.555975 2.446473 4.752713 16 C 4.291728 4.657965 2.715349 4.670975 5.379991 17 H 4.827711 4.717577 2.406892 5.545074 5.896511 18 H 4.762460 5.145664 3.237827 5.040875 5.824841 19 O 6.403814 7.179636 5.298862 6.000908 7.454229 11 12 13 14 15 11 S 0.000000 12 O 1.679164 0.000000 13 C 2.689836 1.432781 0.000000 14 H 2.939895 2.085625 1.107019 0.000000 15 H 3.568191 1.996901 1.108757 1.803800 0.000000 16 C 1.841419 2.733684 2.897802 3.034746 3.977580 17 H 2.412751 3.618292 3.957765 4.137676 5.010086 18 H 2.436359 3.284311 3.187809 2.924781 4.293346 19 O 1.464983 2.571436 3.353353 3.113887 4.208163 16 17 18 19 16 C 0.000000 17 H 1.105900 0.000000 18 H 1.112932 1.757428 0.000000 19 O 2.602439 3.135684 2.578378 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 3.861564 -1.577177 -0.315303 8 1 0 1.601598 -2.569752 -0.096420 9 1 0 2.192703 2.364849 0.141917 10 1 0 4.163277 0.888362 -0.177550 11 16 0 -2.087369 -0.325065 -0.473042 12 8 0 -1.418141 1.211264 -0.579901 13 6 0 -0.426613 1.614562 0.372511 14 1 0 -0.853676 1.582201 1.393324 15 1 0 -0.234128 2.670691 0.095232 16 6 0 -0.737669 -1.266434 0.353371 17 1 0 -0.789611 -2.307245 -0.016804 18 1 0 -0.969878 -1.339908 1.439326 19 8 0 -3.157666 -0.325124 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665335821787 -1.759679688426 -0.306912906932 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 3.259519855290 -2.815366166213 -0.076899418474 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.143892460303 -1.257062558770 0.309327258973 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 1.472852407062 1.381906069671 0.422679374733 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 3.893220637286 2.427054878032 0.184744278821 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.987806720568 0.861318902526 -0.164238823781 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.297299043780 -2.980432365265 -0.595836236460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.026581465538 -4.856126606542 -0.182207972548 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 4.143608861255 4.468916051302 0.268184146048 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 7.867454102380 1.678761223141 -0.335521441730 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 -3.944555544732 -0.614282950282 -0.893920384432 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 -2.679897392743 2.288958099018 -1.095853753875 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 C13 Shell 13 SP 6 bf 42 - 45 -0.806182336303 3.051079460506 0.703943197975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 46 - 46 -1.613214451635 2.989926954171 2.633001388471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 47 - 47 -0.442438676422 5.046874516978 0.179961744418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 48 - 51 -1.393993088377 -2.393213580773 0.667775296964 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 H17 Shell 17 S 6 bf 52 - 52 -1.492147896593 -4.360061319922 -0.031754978342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 -1.832804696847 -2.532059408762 2.719932013244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.967123094937 -0.614395066506 0.996410996142 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030183403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677987120E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 26 8 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 29 11 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 30 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 31 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 32 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 33 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 34 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 35 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 36 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 37 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 38 12 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 39 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 40 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 41 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 42 13 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 43 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 44 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 45 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 46 14 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 47 15 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 48 16 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 49 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 50 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 51 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 52 17 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 53 18 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 54 19 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 55 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 56 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 57 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 26 8 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 29 11 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 30 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 31 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 32 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 33 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 34 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 35 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 36 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 37 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 38 12 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 39 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 40 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 41 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 42 13 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 43 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 44 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 45 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 46 14 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 47 15 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 48 16 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 49 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 50 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 51 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 52 17 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 53 18 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 54 19 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 55 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 56 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 57 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04386 -0.03941 0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 0.20292 0.16007 3 1PY -0.16297 -0.14692 -0.20915 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0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.20833 52 17 H 1S 0.00000 0.81136 53 18 H 1S 0.00000 0.00000 0.79084 54 19 O 1S 0.00000 0.00000 0.00000 1.88507 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49436 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70008 57 1PZ 0.00000 1.62409 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.85412 26 8 H 1S 0.84641 27 9 H 1S 0.85109 28 10 H 1S 0.84914 29 11 S 1S 1.83800 30 1PX 0.77483 31 1PY 0.76270 32 1PZ 1.04891 33 1D 0 0.08567 34 1D+1 0.07034 35 1D-1 0.03363 36 1D+2 0.06082 37 1D-2 0.10477 38 12 O 1S 1.86898 39 1PX 1.59200 40 1PY 1.50870 41 1PZ 1.58911 42 13 C 1S 1.09790 43 1PX 0.88610 44 1PY 1.04868 45 1PZ 0.98805 46 14 H 1S 0.86160 47 15 H 1S 0.84542 48 16 C 1S 1.13563 49 1PX 1.09588 50 1PY 1.17209 51 1PZ 1.20833 52 17 H 1S 0.81136 53 18 H 1S 0.79084 54 19 O 1S 1.88507 55 1PX 1.49436 56 1PY 1.70008 57 1PZ 1.62409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779660 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558790 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.020730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845418 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811360 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.703597 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.145875 8 H 0.153590 9 H 0.148907 10 H 0.150860 11 S 1.220340 12 O -0.558790 13 C -0.020730 14 H 0.138400 15 H 0.154582 16 C -0.611935 17 H 0.188640 18 H 0.209158 19 O -0.703597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 11 S 1.220340 12 O -0.558790 13 C 0.272252 16 C -0.214137 19 O -0.703597 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210340 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.181975 8 H 0.180918 9 H 0.173439 10 H 0.194149 11 S 1.587655 12 O -0.760381 13 C 0.101601 14 H 0.108385 15 H 0.129596 16 C -0.820992 17 H 0.214073 18 H 0.207808 19 O -0.817162 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210340 4 C -0.146029 5 C 0.067779 6 C -0.069595 11 S 1.587655 12 O -0.760381 13 C 0.339582 16 C -0.399112 19 O -0.817162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030183403D+02 E-N=-6.104234490511D+02 KE=-3.436857059368D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230071 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857059368D+01 Exact polarizability: 142.008 3.483 102.852 -8.206 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 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 --- -2.2976 -1.2603 -0.9248 0.0708 0.3032 0.7657 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8175043 35.3994632 54.1962049 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 -- 46.1229 115.6795 147.1054 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 8 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 9 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 10 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 11 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 12 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 13 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 14 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 15 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 16 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 17 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 18 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 19 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.6984 270.8252 296.5538 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 -0.01 0.02 -0.05 2 6 -0.07 0.00 0.13 0.12 0.03 0.10 0.02 -0.04 0.01 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 -0.02 -0.09 0.02 4 6 -0.02 0.04 0.14 0.08 -0.03 0.06 -0.11 -0.08 -0.03 5 6 0.01 -0.01 0.13 0.08 0.00 0.10 -0.11 -0.05 0.05 6 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 -0.08 0.02 0.03 7 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 0.01 0.07 -0.13 8 1 -0.10 0.00 0.24 0.17 0.02 0.20 0.07 -0.05 0.03 9 1 0.07 -0.03 0.23 0.05 0.00 0.21 -0.15 -0.04 0.10 10 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 -0.10 0.07 0.06 11 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 0.15 -0.06 0.01 12 8 0.04 0.02 -0.07 0.04 -0.10 0.04 -0.21 0.13 0.16 13 6 0.02 0.13 -0.09 0.09 0.00 -0.07 0.03 0.12 -0.13 14 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 0.17 0.49 -0.05 15 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 0.19 0.02 -0.46 16 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 0.03 -0.17 0.01 17 1 0.05 0.04 -0.27 0.07 0.04 -0.41 0.04 -0.14 -0.10 18 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 0.03 -0.29 0.00 19 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 0.07 0.19 -0.08 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 2 6 0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 0.06 -0.18 -0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 -0.03 -0.16 -0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 5 6 -0.07 -0.05 0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 6 6 0.00 0.07 -0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 7 1 0.15 0.15 -0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 8 1 0.29 -0.10 0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 9 1 -0.16 -0.05 0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 10 1 -0.04 0.17 -0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 11 16 -0.05 0.11 -0.03 0.06 0.11 0.11 0.09 0.03 0.13 12 8 -0.08 0.11 -0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 13 6 0.01 -0.11 -0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 14 1 0.01 -0.12 -0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 15 1 0.13 -0.10 0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 16 6 -0.03 0.08 0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 17 1 -0.23 0.00 0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 18 1 -0.06 0.42 0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 19 8 0.02 -0.07 0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 10 11 12 A A A Frequencies -- 445.6494 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 8 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 9 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 10 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 11 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 12 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 13 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 14 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 15 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 16 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 17 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 18 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 19 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 8 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 9 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 10 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 11 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 12 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 13 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 14 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 15 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 16 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 17 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 18 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 19 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8813 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0078 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 -0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 0.01 0.03 -0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 0.08 0.12 -0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 -0.01 -0.01 0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.02 -0.01 0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 8 1 0.01 -0.06 0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 9 1 0.14 0.11 -0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 10 1 0.07 -0.15 0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 11 16 -0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 0.01 0.00 12 8 -0.06 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 13 6 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 14 1 -0.13 0.08 -0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 15 1 -0.02 -0.02 -0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 16 6 0.20 -0.37 0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 17 1 0.20 -0.39 0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 18 1 0.25 -0.05 0.16 0.04 0.15 0.00 0.09 0.19 -0.03 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7708 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0139 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 0.01 0.01 0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 -0.03 0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 0.02 0.03 0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 0.02 0.07 -0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 -0.03 -0.02 -0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.05 -0.03 0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 8 1 -0.01 0.02 -0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 9 1 0.11 0.04 0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 10 1 0.03 -0.07 0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 11 16 0.03 0.01 0.04 -0.02 0.02 0.00 0.00 0.00 0.01 12 8 -0.01 0.00 -0.01 0.02 0.02 0.01 0.01 -0.01 0.01 13 6 -0.01 0.02 -0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 14 1 -0.03 -0.07 -0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 15 1 -0.08 0.05 0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 16 6 -0.05 -0.09 -0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 17 1 -0.07 -0.29 0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 18 1 -0.21 0.51 -0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 19 8 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 8 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 9 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 10 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 11 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 13 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 14 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 15 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 16 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 17 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 18 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 19 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1965 1067.9888 1084.6594 Red. masses -- 1.8463 6.4590 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4047 150.8173 78.6163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 -0.03 -0.11 -0.01 0.02 0.03 0.00 2 6 0.08 -0.04 0.01 0.11 -0.03 -0.02 -0.03 -0.05 0.01 3 6 -0.05 0.08 -0.06 -0.08 0.10 0.02 0.02 0.00 -0.06 4 6 -0.04 -0.06 0.01 -0.07 -0.11 -0.02 0.02 0.06 0.04 5 6 0.06 -0.02 0.00 0.12 0.01 -0.01 -0.04 -0.01 -0.01 6 6 -0.02 0.07 0.01 -0.03 0.11 0.01 0.03 -0.03 -0.01 7 1 0.13 0.15 0.00 0.19 0.19 0.00 0.00 0.00 -0.01 8 1 -0.09 -0.02 -0.08 -0.21 0.00 0.04 0.11 -0.05 -0.07 9 1 -0.15 0.01 -0.02 -0.24 0.06 0.00 0.08 -0.03 0.01 10 1 0.03 -0.05 0.00 0.11 -0.21 -0.03 -0.03 0.11 0.02 11 16 0.05 0.01 -0.03 -0.15 0.00 0.15 -0.03 0.00 0.03 12 8 -0.04 -0.03 -0.02 -0.04 -0.04 -0.01 0.13 0.08 0.09 13 6 0.06 0.04 0.02 0.03 0.06 0.01 -0.16 -0.10 -0.14 14 1 -0.09 -0.09 -0.04 -0.29 -0.03 -0.12 0.21 -0.01 0.04 15 1 0.10 0.04 0.15 0.36 0.05 0.34 -0.33 -0.05 -0.23 16 6 -0.01 0.02 0.03 -0.04 0.01 -0.03 -0.03 0.01 0.03 17 1 0.60 -0.03 0.04 0.21 -0.03 0.10 0.52 -0.04 0.06 18 1 -0.65 -0.06 -0.12 -0.10 0.11 -0.03 -0.59 -0.06 -0.11 19 8 -0.09 0.00 0.07 0.33 0.00 -0.29 0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1104.0495 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 0.01 -0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 0.01 -0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 0.01 -0.02 0.02 -0.03 0.01 0.01 5 6 0.09 0.00 -0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 7 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 8 1 -0.43 0.02 0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 9 1 -0.39 0.06 0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 10 1 0.12 -0.14 -0.02 -0.01 0.05 0.01 0.08 -0.41 -0.03 11 16 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.10 0.04 0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 13 6 -0.12 -0.04 -0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 14 1 0.09 -0.10 -0.01 0.68 0.01 0.34 0.15 -0.03 0.07 15 1 -0.21 0.02 -0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 16 6 -0.04 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 17 1 -0.33 -0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.03 18 1 0.50 -0.01 0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 19 8 -0.05 0.00 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8606 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 8 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 9 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 10 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 11 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 12 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 14 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 15 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 16 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 17 1 -0.14 -0.05 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 18 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8426 18.3200 26.1507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.34 -0.42 0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 8 1 0.07 -0.01 -0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 9 1 0.29 -0.04 -0.04 0.13 0.01 0.00 0.04 -0.02 0.00 10 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 11 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 14 1 0.27 -0.11 0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 15 1 0.27 -0.05 0.05 0.40 0.03 0.47 -0.44 0.17 0.48 16 6 0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 17 1 -0.45 -0.04 0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 18 1 -0.31 -0.26 -0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1261 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4452 39.6197 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 8 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 9 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 10 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 13 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 14 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 15 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 16 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 17 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 18 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.2007 1532.3526 1638.8135 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7093 38.8997 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 8 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 9 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 10 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 14 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 15 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 16 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 17 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 18 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9506 2652.9849 2655.3726 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7500 87.7240 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.00 -0.01 0.01 0.02 -0.03 0.03 0.04 -0.06 14 1 0.02 -0.07 0.02 -0.12 0.01 0.30 -0.28 0.01 0.68 15 1 -0.12 0.02 -0.01 -0.04 -0.22 0.04 -0.09 -0.52 0.10 16 6 -0.03 -0.01 0.01 -0.01 0.04 0.07 0.00 -0.02 -0.03 17 1 0.00 0.00 0.02 -0.04 -0.51 -0.15 0.02 0.23 0.07 18 1 -0.04 -0.02 -0.03 0.16 0.08 -0.72 -0.07 -0.03 0.31 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0087 2734.2795 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7787 13.9355 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 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 9 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 10 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 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 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.23 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 15 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 17 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 18 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1064 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7523 213.3228 135.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 8 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 9 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 10 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 18 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066522620.916413181.08868 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643981D-46 -46.191127 -106.359000 Total V=0 0.153439D+17 16.185937 37.269496 Vib (Bot) 0.843709D-60 -60.073808 -138.325054 Vib (Bot) 1 0.448362D+01 0.651629 1.500432 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321746 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337850 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413234 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303442 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368780 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007418 -0.000020769 -0.000001944 2 6 0.000023247 -0.000008531 0.000000196 3 6 -0.000016727 0.000002892 0.000000422 4 6 -0.000018475 -0.000005404 0.000004715 5 6 0.000023698 0.000006317 -0.000000413 6 6 0.000003687 0.000021216 0.000001090 7 1 0.000003496 0.000000954 0.000001834 8 1 -0.000003179 -0.000001992 -0.000003323 9 1 -0.000001770 0.000003240 -0.000002019 10 1 0.000002130 -0.000002473 -0.000000683 11 16 -0.000015727 0.000008238 0.000009673 12 8 -0.000008007 0.000002929 0.000004810 13 6 0.000005825 0.000000867 -0.000014898 14 1 -0.000004737 0.000001416 0.000008691 15 1 -0.000002101 0.000001296 0.000000006 16 6 0.000012724 -0.000008824 0.000002840 17 1 -0.000002812 -0.000001434 0.000002076 18 1 -0.000005401 -0.000000017 -0.000000543 19 8 0.000011546 0.000000078 -0.000012532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023698 RMS 0.000008757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025208 RMS 0.000005052 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010458 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 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R16 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R17 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R18 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R19 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R20 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A20 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A21 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A22 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A23 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A24 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A25 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A27 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A28 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A29 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A30 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A31 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A32 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A33 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A34 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 D1 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D18 -0.33659 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D19 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D20 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D21 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D22 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D28 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D29 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D30 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D31 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D32 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D33 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D37 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D38 1.43317 0.00000 0.00000 0.00019 0.00019 1.43336 D39 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D40 -2.59350 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D41 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D42 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D43 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D44 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D45 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D46 -1.05413 0.00000 0.00000 -0.00027 -0.00027 -1.05441 D47 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.615236D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,16) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(11,19) 1.465 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4328 -DE/DX = 0.0 ! ! R17 R(13,14) 1.107 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1088 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1059 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7383 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,16) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0448 -DE/DX = 0.0 ! ! A19 A(12,11,16) 101.781 -DE/DX = 0.0 ! ! A20 A(12,11,19) 109.5521 -DE/DX = 0.0 ! ! A21 A(16,11,19) 103.24 -DE/DX = 0.0 ! ! A22 A(11,12,13) 119.409 -DE/DX = 0.0 ! ! A23 A(4,13,12) 108.917 -DE/DX = 0.0 ! ! A24 A(4,13,14) 112.5738 -DE/DX = 0.0 ! ! A25 A(4,13,15) 113.3231 -DE/DX = 0.0 ! ! A26 A(12,13,14) 109.7409 -DE/DX = 0.0 ! ! A27 A(12,13,15) 102.8278 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.9913 -DE/DX = 0.0 ! ! A29 A(3,16,11) 113.5125 -DE/DX = 0.0 ! ! A30 A(3,16,17) 112.4028 -DE/DX = 0.0 ! ! A31 A(3,16,18) 109.9 -DE/DX = 0.0 ! ! A32 A(11,16,17) 107.2465 -DE/DX = 0.0 ! ! A33 A(11,16,18) 108.5863 -DE/DX = 0.0 ! ! A34 A(17,16,18) 104.7547 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7437 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4602 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -177.2531 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.533 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) 2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.834 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 176.9297 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(16,3,4,13) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,16,11) -141.2276 -DE/DX = 0.0 ! ! D18 D(2,3,16,17) -19.2849 -DE/DX = 0.0 ! ! D19 D(2,3,16,18) 96.9587 -DE/DX = 0.0 ! ! D20 D(4,3,16,11) 40.571 -DE/DX = 0.0 ! ! D21 D(4,3,16,17) 162.5137 -DE/DX = 0.0 ! ! D22 D(4,3,16,18) -81.2427 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.848 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) 2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,13,12) -48.1348 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 73.8131 -DE/DX = 0.0 ! ! D29 D(3,4,13,15) -161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,13,12) 129.6133 -DE/DX = 0.0 ! ! D31 D(5,4,13,14) -108.4387 -DE/DX = 0.0 ! ! D32 D(5,4,13,15) 15.8263 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5803 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.5451 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) -26.6905 -DE/DX = 0.0 ! ! D38 D(19,11,12,13) 82.1143 -DE/DX = 0.0 ! ! D39 D(12,11,16,3) -23.8284 -DE/DX = 0.0 ! ! D40 D(12,11,16,17) -148.5964 -DE/DX = 0.0 ! ! D41 D(12,11,16,18) 98.7141 -DE/DX = 0.0 ! ! D42 D(19,11,16,3) -137.4236 -DE/DX = 0.0 ! ! D43 D(19,11,16,17) 97.8084 -DE/DX = 0.0 ! ! D44 D(19,11,16,18) -14.8811 -DE/DX = 0.0 ! ! D45 D(11,12,13,4) 63.2522 -DE/DX = 0.0 ! ! D46 D(11,12,13,14) -60.3972 -DE/DX = 0.0 ! ! 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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 Thu Oct 19 21:51:49 2017.