Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2332. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\extra product TS berny pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09778 -1.62788 1.16531 C -0.7085 -1.56295 0.05171 C -1.55637 -0.36676 -0.19353 C -1.05234 0.90978 0.38139 C 0.16102 0.79754 1.21471 C 0.54547 -0.40793 1.75175 H -3.37575 0.35481 -1.05203 H 0.51167 -2.56988 1.51172 H -0.91732 -2.44847 -0.55132 C -2.70772 -0.47552 -0.87129 C -1.65078 2.09393 0.18025 H 0.57842 1.73112 1.59556 H 1.28618 -0.45287 2.55268 H -1.2949 3.01974 0.60576 S 1.40893 0.36509 -0.78922 O 2.76204 0.52356 -0.37251 O 0.67625 -0.8301 -1.17902 H -2.5437 2.21989 -0.4131 H -3.06505 -1.40484 -1.2914 Add virtual bond connecting atoms O17 and C2 Dist= 3.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3764 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4257 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4866 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9923 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3404 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4762 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3419 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3745 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4247 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4551 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4499 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4944 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.4387 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3678 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3856 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.3149 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.9073 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 89.9159 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.1692 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.6821 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5323 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7732 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.5494 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2334 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.2143 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.1391 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.5095 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4602 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.1251 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.6556 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.8264 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5774 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.3907 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0316 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4221 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.6585 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 112.9157 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.3883 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 119.1192 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.8981 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.7242 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 67.7214 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 163.1597 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.2181 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -103.2208 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.6717 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.1935 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.8047 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.0605 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 27.5083 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -151.2571 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -165.5221 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 15.7125 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -69.7662 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 111.4683 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -52.6744 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 67.8877 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -175.0947 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.9892 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 175.6193 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 173.7315 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -5.6599 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.1049 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.7191 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.5566 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.6194 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -19.1022 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 176.4857 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 160.3026 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -4.1095 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.2118 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,18) -0.0319 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -0.1462 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,18) -179.39 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 22.3341 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -164.9576 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -173.8644 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.1562 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) 107.9488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097779 -1.627875 1.165306 2 6 0 -0.708503 -1.562946 0.051714 3 6 0 -1.556372 -0.366764 -0.193525 4 6 0 -1.052341 0.909777 0.381390 5 6 0 0.161020 0.797538 1.214710 6 6 0 0.545469 -0.407926 1.751753 7 1 0 -3.375748 0.354805 -1.052033 8 1 0 0.511671 -2.569882 1.511717 9 1 0 -0.917319 -2.448469 -0.551324 10 6 0 -2.707723 -0.475516 -0.871291 11 6 0 -1.650784 2.093933 0.180254 12 1 0 0.578419 1.731118 1.595559 13 1 0 1.286175 -0.452865 2.552683 14 1 0 -1.294902 3.019738 0.605759 15 16 0 1.408927 0.365093 -0.789216 16 8 0 2.762044 0.523564 -0.372514 17 8 0 0.676250 -0.830103 -1.179021 18 1 0 -2.543704 2.219892 -0.413096 19 1 0 -3.065048 -1.404836 -1.291401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376370 0.000000 3 C 2.484560 1.486565 0.000000 4 C 2.894301 2.518188 1.487996 0.000000 5 C 2.426740 2.771374 2.507620 1.476233 0.000000 6 C 1.425701 2.407623 2.864182 2.483391 1.374540 7 H 4.573074 3.465577 2.137247 2.785842 4.224081 8 H 1.085672 2.152755 3.469637 3.978919 3.398630 9 H 2.156529 1.091517 2.206786 3.487980 3.849448 10 C 3.653286 2.455875 1.340449 2.495703 3.768521 11 C 4.228434 3.778516 2.490714 1.341945 2.456293 12 H 3.420375 3.858819 3.487013 2.192758 1.091256 13 H 2.172038 3.386128 3.953371 3.469865 2.149338 14 H 4.883949 4.653152 3.489358 2.135676 2.725565 15 S 3.084021 2.984629 3.111826 2.779360 2.400000 16 O 3.753916 4.071632 4.412872 3.907309 3.059357 17 O 2.543017 1.992312 2.484046 2.906904 2.940174 18 H 4.926875 4.230115 2.777377 2.138170 3.462423 19 H 4.011063 2.717032 2.135188 3.493802 4.640965 6 7 8 9 10 6 C 0.000000 7 H 4.880463 0.000000 8 H 2.175503 5.498967 0.000000 9 H 3.407012 3.762038 2.512547 0.000000 10 C 4.179496 1.080906 4.519911 2.683369 0.000000 11 C 3.681363 2.742006 5.310384 4.659034 2.970679 12 H 2.144992 4.953728 4.302335 4.931053 4.664045 13 H 1.091858 5.948095 2.482988 4.297986 5.260735 14 H 4.055755 3.765642 5.943763 5.602026 4.049017 15 S 2.792784 4.791899 3.835810 3.658435 4.202400 16 O 3.208331 6.177598 4.264260 4.733145 5.582588 17 O 2.963912 4.223603 3.208425 2.356390 3.416387 18 H 4.597281 2.139880 5.998513 4.945486 2.738991 19 H 4.826018 1.802822 4.691239 2.499925 1.080652 11 12 13 14 15 11 C 0.000000 12 H 2.665346 0.000000 13 H 4.554155 2.487325 0.000000 14 H 1.079269 2.479834 4.744623 0.000000 15 S 3.645626 2.871049 3.442733 4.037795 0.000000 16 O 4.716425 3.178005 3.418827 4.862789 1.424668 17 O 3.976519 3.777263 3.799991 4.678905 1.455080 18 H 1.079461 3.744496 5.532400 1.799257 4.382355 19 H 4.050592 5.607459 5.883568 5.129278 4.837488 16 17 18 19 16 O 0.000000 17 O 2.614078 0.000000 18 H 5.570470 4.500802 0.000000 19 H 6.206294 3.786853 3.765883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097779 -1.627875 1.165306 2 6 0 -0.708503 -1.562946 0.051714 3 6 0 -1.556372 -0.366764 -0.193525 4 6 0 -1.052341 0.909777 0.381390 5 6 0 0.161020 0.797538 1.214710 6 6 0 0.545469 -0.407926 1.751753 7 1 0 -3.375748 0.354805 -1.052033 8 1 0 0.511671 -2.569882 1.511717 9 1 0 -0.917319 -2.448469 -0.551324 10 6 0 -2.707723 -0.475516 -0.871291 11 6 0 -1.650784 2.093933 0.180254 12 1 0 0.578419 1.731118 1.595559 13 1 0 1.286175 -0.452865 2.552683 14 1 0 -1.294902 3.019738 0.605759 15 16 0 1.408927 0.365093 -0.789216 16 8 0 2.762044 0.523564 -0.372514 17 8 0 0.676250 -0.830103 -1.179021 18 1 0 -2.543704 2.219892 -0.413096 19 1 0 -3.065048 -1.404836 -1.291401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5284411 0.9363340 0.8596939 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.184775438818 -3.076238001143 2.202109329853 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.338876721646 -2.953539905860 0.097725426081 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 -2.941116828512 -0.693083450106 -0.365709121022 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 -1.988636169632 1.719229395285 0.720722778666 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.304283811338 1.507128322726 2.295469359722 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 1.030787032928 -0.770868532369 3.310333551306 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 -6.379239141116 0.670484497514 -1.988054123913 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 0.966917888897 -4.856373280901 2.856731249272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.733481847616 -4.626935842827 -1.041851241642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.116854910400 -0.898594850548 -1.646501243203 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.119529447079 3.956959983777 0.340630823202 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.093053687289 3.271338811077 3.015169667706 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.430518514168 -0.855790996790 4.823871902918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.447009854292 5.706477856571 1.144718741376 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 2.662486244606 0.689925601182 -1.491401970847 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.219506813566 0.989392278408 -0.703949311821 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.277927271126 -1.568667452872 -2.228026666076 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.806903695157 4.194988072171 -0.780638177746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.792101378289 -2.654755110579 -2.440394088890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0416843798 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) = 0.573412570765E-02 A.U. after 20 cycles NFock= 19 Conv=0.88D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.30D-05 Max=8.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.57D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.89D-06 Max=8.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.06D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.08D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.38D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.39D-09 Max=4.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17475 -1.10999 -1.07796 -1.01726 -0.99405 Alpha occ. eigenvalues -- -0.90288 -0.84714 -0.77311 -0.74642 -0.71977 Alpha occ. eigenvalues -- -0.63450 -0.61017 -0.60127 -0.58324 -0.54722 Alpha occ. eigenvalues -- -0.54330 -0.52791 -0.52353 -0.51338 -0.49288 Alpha occ. eigenvalues -- -0.47593 -0.45557 -0.44340 -0.43651 -0.42833 Alpha occ. eigenvalues -- -0.40419 -0.37689 -0.34959 -0.31561 Alpha virt. eigenvalues -- -0.03147 -0.01563 0.01469 0.02678 0.04655 Alpha virt. eigenvalues -- 0.08224 0.09979 0.13370 0.13580 0.14968 Alpha virt. eigenvalues -- 0.16404 0.17476 0.18787 0.19492 0.20424 Alpha virt. eigenvalues -- 0.20973 0.21128 0.21307 0.21739 0.22113 Alpha virt. eigenvalues -- 0.22271 0.22753 0.23440 0.27747 0.28744 Alpha virt. eigenvalues -- 0.29246 0.29876 0.32954 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17475 -1.10999 -1.07796 -1.01726 -0.99405 1 1 C 1S 0.08195 -0.25551 -0.18072 0.34970 0.16948 2 1PX 0.00219 0.03418 0.02672 0.02319 -0.07766 3 1PY 0.03968 -0.08772 -0.06026 0.08473 -0.04688 4 1PZ -0.01926 0.05370 0.01627 0.00754 -0.10109 5 2 C 1S 0.07104 -0.28875 -0.18246 0.11270 0.37539 6 1PX 0.02398 -0.01893 0.02146 0.12421 -0.04741 7 1PY 0.03256 -0.08598 -0.04124 -0.04393 0.01321 8 1PZ 0.01396 -0.04203 -0.05212 0.11712 -0.00369 9 3 C 1S 0.06159 -0.30754 -0.23497 -0.31600 0.29479 10 1PX 0.03096 -0.05775 -0.00709 0.13449 -0.06928 11 1PY 0.00407 -0.00417 -0.01155 -0.09507 -0.18788 12 1PZ 0.01224 -0.03249 -0.02828 0.06952 -0.07564 13 4 C 1S 0.07800 -0.29446 -0.24140 -0.29664 -0.32659 14 1PX 0.03026 -0.02347 -0.00095 0.13842 -0.06107 15 1PY -0.02207 0.06240 0.02753 -0.06924 -0.17789 16 1PZ 0.00260 -0.00037 -0.01114 0.09100 -0.07218 17 5 C 1S 0.11593 -0.25364 -0.21524 0.14492 -0.35195 18 1PX 0.01341 0.05275 0.03432 0.09526 0.04964 19 1PY -0.03841 0.08159 0.05053 -0.13997 -0.03200 20 1PZ -0.03093 0.02922 0.00714 0.08336 0.01574 21 6 C 1S 0.10630 -0.25076 -0.20552 0.38519 -0.13884 22 1PX -0.00823 0.06168 0.04332 -0.02431 0.00333 23 1PY 0.01327 -0.00535 -0.01555 -0.03686 -0.13451 24 1PZ -0.04694 0.07984 0.04870 -0.05430 0.00336 25 7 H 1S 0.00412 -0.04689 -0.04845 -0.15090 0.09031 26 8 H 1S 0.02137 -0.07104 -0.05275 0.12972 0.06757 27 9 H 1S 0.01671 -0.09016 -0.05686 0.02319 0.17271 28 10 C 1S 0.01357 -0.13660 -0.13057 -0.34460 0.30719 29 1PX 0.01208 -0.07124 -0.05467 -0.08672 0.08993 30 1PY 0.00157 -0.00767 -0.00898 -0.04216 -0.04619 31 1PZ 0.00609 -0.04172 -0.03779 -0.05542 0.04241 32 11 C 1S 0.02161 -0.12756 -0.12956 -0.32091 -0.33023 33 1PX 0.01134 -0.03317 -0.02688 -0.02010 -0.08182 34 1PY -0.01502 0.07150 0.06204 0.10544 0.07156 35 1PZ 0.00249 -0.00868 -0.01104 0.00664 -0.04255 36 12 H 1S 0.03767 -0.07150 -0.07464 0.03733 -0.16382 37 13 H 1S 0.03142 -0.06942 -0.06453 0.14765 -0.05815 38 14 H 1S 0.00771 -0.04068 -0.04407 -0.10774 -0.14615 39 15 S 1S 0.61754 0.07230 0.08876 -0.03589 -0.01845 40 1PX 0.12995 0.29129 -0.24564 -0.00330 0.04511 41 1PY -0.16797 0.11809 -0.22972 0.00957 -0.01617 42 1PZ 0.04545 0.04494 -0.14743 0.04036 -0.02141 43 1D 0 -0.04781 -0.00959 -0.01093 0.00670 -0.00577 44 1D+1 0.04564 0.02298 -0.00052 -0.00647 0.00530 45 1D-1 0.02587 -0.00400 0.02321 -0.00590 -0.00377 46 1D+2 0.03593 0.04688 -0.05334 -0.00170 0.00644 47 1D-2 0.05816 -0.00932 0.03766 -0.00602 0.00300 48 16 O 1S 0.46453 0.43133 -0.36273 -0.02560 0.06613 49 1PX -0.24880 -0.14115 0.09459 0.00844 -0.00693 50 1PY -0.05778 -0.00831 -0.01511 0.00158 -0.00628 51 1PZ -0.07343 -0.05274 0.01586 0.01356 -0.01188 52 17 O 1S 0.39858 -0.29568 0.56518 -0.05696 0.02854 53 1PX 0.13019 0.01836 0.10518 -0.01579 -0.03596 54 1PY 0.17364 -0.06226 0.15945 -0.03131 -0.03056 55 1PZ 0.08466 -0.06061 0.02421 0.02360 0.02158 56 18 H 1S 0.00563 -0.04490 -0.04734 -0.14318 -0.10143 57 19 H 1S 0.00381 -0.04529 -0.04368 -0.11829 0.14037 6 7 8 9 10 O O O O O Eigenvalues -- -0.90288 -0.84714 -0.77311 -0.74642 -0.71977 1 1 C 1S -0.26760 0.30943 -0.10479 0.11095 -0.23614 2 1PX 0.09902 0.13825 -0.09518 -0.03344 -0.01188 3 1PY 0.11552 0.01501 -0.09778 -0.08564 0.14946 4 1PZ 0.15076 0.15880 -0.15558 -0.04489 0.01488 5 2 C 1S -0.32788 -0.19019 0.26120 0.01392 0.13015 6 1PX -0.10594 0.09878 -0.01487 0.02651 -0.18717 7 1PY 0.07954 -0.08987 -0.17874 -0.07853 0.11918 8 1PZ -0.09552 0.09359 -0.09969 0.11060 -0.14590 9 3 C 1S 0.12206 -0.15677 -0.22812 -0.09656 0.19047 10 1PX -0.18409 -0.21486 -0.07042 -0.04959 0.08862 11 1PY 0.01459 0.05319 -0.27530 -0.00831 -0.16606 12 1PZ -0.10439 -0.10181 -0.11404 -0.01580 -0.00423 13 4 C 1S -0.13759 -0.14245 -0.22170 -0.01100 -0.20312 14 1PX 0.08106 -0.18041 0.12472 0.08626 -0.14634 15 1PY -0.14886 0.19167 0.24905 0.04355 -0.01190 16 1PZ 0.03920 -0.07141 0.13035 0.02331 -0.11553 17 5 C 1S 0.27580 -0.23803 0.27699 0.04087 -0.13498 18 1PX 0.11153 0.08894 0.11220 0.00254 0.18729 19 1PY -0.10253 -0.06812 0.14462 0.07965 -0.14975 20 1PZ 0.10553 0.09261 0.10610 -0.10657 0.12964 21 6 C 1S 0.28760 0.28011 -0.06313 -0.14401 0.20329 22 1PX 0.03541 0.06163 0.02290 -0.02074 0.10581 23 1PY 0.18778 -0.22189 0.22848 -0.02930 0.09035 24 1PZ 0.02800 0.06239 0.00816 -0.07427 0.08878 25 7 H 1S 0.15434 0.18103 0.07915 0.07655 -0.19792 26 8 H 1S -0.12823 0.19053 -0.04815 0.07770 -0.18619 27 9 H 1S -0.14168 -0.08110 0.24168 0.00168 0.06928 28 10 C 1S 0.36614 0.26729 0.17093 0.10962 -0.22614 29 1PX 0.02221 -0.08335 -0.10498 -0.07735 0.19525 30 1PY -0.00013 0.04115 -0.12264 -0.01367 -0.04118 31 1PZ 0.01269 -0.03571 -0.09175 -0.04142 0.09364 32 11 C 1S -0.32219 0.31977 0.18399 -0.03463 0.24066 33 1PX -0.02458 -0.07439 0.01458 0.03412 -0.13658 34 1PY 0.02462 0.05199 0.17887 0.01054 0.16828 35 1PZ -0.00927 -0.03617 0.04229 0.01005 -0.06996 36 12 H 1S 0.11795 -0.10028 0.24649 0.03871 -0.06792 37 13 H 1S 0.14766 0.18117 -0.02129 -0.10623 0.17357 38 14 H 1S -0.14307 0.15145 0.18907 -0.00274 0.16048 39 15 S 1S 0.02897 -0.02457 -0.06205 0.48549 0.17546 40 1PX -0.02790 0.03324 0.00535 -0.06549 -0.00547 41 1PY 0.00355 -0.04307 0.01266 0.04627 0.00951 42 1PZ 0.01896 -0.04234 0.03873 0.00659 -0.00196 43 1D 0 0.00675 -0.00175 0.00288 0.00786 0.00258 44 1D+1 -0.00237 0.00537 -0.00215 -0.00825 0.00133 45 1D-1 0.00399 0.00396 -0.00171 -0.00014 -0.00414 46 1D+2 -0.00561 -0.00852 0.00003 -0.01059 0.00215 47 1D-2 -0.00075 0.00316 -0.00303 -0.00500 0.00090 48 16 O 1S -0.06187 -0.00064 0.04772 -0.47098 -0.17855 49 1PX -0.00387 0.00990 0.01828 -0.23639 -0.10563 50 1PY 0.00186 -0.01156 0.00858 -0.01611 -0.01340 51 1PZ 0.01027 -0.00964 0.02189 -0.06232 -0.02934 52 17 O 1S -0.03036 0.03757 0.10952 -0.47316 -0.16476 53 1PX 0.03304 0.06820 -0.05685 0.15199 0.00670 54 1PY 0.04125 0.00435 -0.08733 0.23965 0.08798 55 1PZ -0.02911 -0.03173 0.01151 0.07112 0.03331 56 18 H 1S -0.12711 0.20375 0.08517 -0.03126 0.20727 57 19 H 1S 0.16118 0.12690 0.18336 0.08366 -0.14973 11 12 13 14 15 O O O O O Eigenvalues -- -0.63450 -0.61017 -0.60127 -0.58324 -0.54722 1 1 C 1S -0.04903 -0.05291 0.18217 0.03805 -0.02497 2 1PX -0.13102 -0.07429 -0.04939 0.25962 -0.01892 3 1PY 0.30117 -0.16823 -0.17504 -0.02704 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25 7 H 1S 0.84054 26 8 H 1S 0.83084 27 9 H 1S 0.85362 28 10 C 1S 1.12356 29 1PX 1.03942 30 1PY 1.14794 31 1PZ 1.02310 32 11 C 1S 1.12129 33 1PX 1.11043 34 1PY 1.06358 35 1PZ 1.10158 36 12 H 1S 0.83141 37 13 H 1S 0.85328 38 14 H 1S 0.83937 39 15 S 1S 1.88328 40 1PX 0.79103 41 1PY 0.86453 42 1PZ 0.80313 43 1D 0 0.06106 44 1D+1 0.09387 45 1D-1 0.04239 46 1D+2 0.10804 47 1D-2 0.17324 48 16 O 1S 1.87445 49 1PX 1.45976 50 1PY 1.65915 51 1PZ 1.62172 52 17 O 1S 1.88552 53 1PX 1.56060 54 1PY 1.57973 55 1PZ 1.58853 56 18 H 1S 0.83835 57 19 H 1S 0.84168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330824 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.916441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996043 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.908533 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.320210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.017952 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840536 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830836 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853616 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.334015 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831413 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839371 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820571 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.615077 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.614373 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838350 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841682 Mulliken charges: 1 1 C -0.330824 2 C 0.083559 3 C 0.003957 4 C 0.091467 5 C -0.320210 6 C -0.017952 7 H 0.159464 8 H 0.169164 9 H 0.146384 10 C -0.334015 11 C -0.396880 12 H 0.168587 13 H 0.146721 14 H 0.160629 15 S 1.179429 16 O -0.615077 17 O -0.614373 18 H 0.161650 19 H 0.158318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.161660 2 C 0.229944 3 C 0.003957 4 C 0.091467 5 C -0.151623 6 C 0.128769 10 C -0.016233 11 C -0.074601 15 S 1.179429 16 O -0.615077 17 O -0.614373 APT charges: 1 1 C -0.330824 2 C 0.083559 3 C 0.003957 4 C 0.091467 5 C -0.320210 6 C -0.017952 7 H 0.159464 8 H 0.169164 9 H 0.146384 10 C -0.334015 11 C -0.396880 12 H 0.168587 13 H 0.146721 14 H 0.160629 15 S 1.179429 16 O -0.615077 17 O -0.614373 18 H 0.161650 19 H 0.158318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.161660 2 C 0.229944 3 C 0.003957 4 C 0.091467 5 C -0.151623 6 C 0.128769 10 C -0.016233 11 C -0.074601 15 S 1.179429 16 O -0.615077 17 O -0.614373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1505 Y= 0.4041 Z= -0.0134 Tot= 2.1882 N-N= 3.470416843798D+02 E-N=-6.223205645188D+02 KE=-3.449780308537D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174749 -0.920517 2 O -1.109989 -1.023222 3 O -1.077959 -0.940316 4 O -1.017260 -1.023941 5 O -0.994051 -1.004736 6 O -0.902878 -0.911146 7 O -0.847139 -0.861288 8 O -0.773112 -0.774874 9 O -0.746422 -0.633169 10 O -0.719773 -0.716178 11 O -0.634504 -0.628185 12 O -0.610168 -0.580379 13 O -0.601268 -0.608079 14 O -0.583242 -0.487223 15 O -0.547215 -0.393139 16 O -0.543296 -0.452793 17 O -0.527913 -0.521642 18 O -0.523535 -0.446166 19 O -0.513383 -0.526217 20 O -0.492884 -0.480087 21 O -0.475930 -0.392877 22 O -0.455574 -0.439824 23 O -0.443402 -0.365866 24 O -0.436509 -0.382374 25 O -0.428331 -0.358217 26 O -0.404190 -0.395739 27 O -0.376887 -0.364976 28 O -0.349592 -0.269851 29 O -0.315611 -0.345881 30 V -0.031475 -0.303143 31 V -0.015634 -0.149944 32 V 0.014693 -0.143994 33 V 0.026779 -0.275928 34 V 0.046553 -0.214384 35 V 0.082235 -0.212298 36 V 0.099794 -0.066576 37 V 0.133701 -0.220659 38 V 0.135804 -0.223012 39 V 0.149679 -0.240078 40 V 0.164035 -0.188418 41 V 0.174755 -0.211084 42 V 0.187869 -0.235327 43 V 0.194919 -0.213008 44 V 0.204238 -0.188940 45 V 0.209729 -0.236524 46 V 0.211282 -0.246055 47 V 0.213066 -0.229849 48 V 0.217393 -0.233734 49 V 0.221127 -0.237226 50 V 0.222713 -0.238171 51 V 0.227526 -0.245431 52 V 0.234402 -0.247094 53 V 0.277468 -0.066907 54 V 0.287440 -0.126303 55 V 0.292465 -0.103205 56 V 0.298758 -0.108649 57 V 0.329543 -0.043847 Total kinetic energy from orbitals=-3.449780308537D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.861 13.520 97.669 26.399 3.524 63.859 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023190 0.000037899 -0.000009044 2 6 -0.006011617 -0.003225605 0.005309882 3 6 -0.000005441 0.000027399 0.000027924 4 6 -0.000018524 -0.000033264 -0.000003403 5 6 -0.001274785 0.000493438 0.002097565 6 6 0.000004039 -0.000033812 -0.000011986 7 1 0.000015006 -0.000027588 0.000008830 8 1 -0.000004698 0.000001784 0.000007232 9 1 0.000014993 0.000014196 0.000007620 10 6 -0.000007801 0.000047082 -0.000009187 11 6 -0.000032807 0.000010996 -0.000024966 12 1 -0.000008632 -0.000012477 0.000012290 13 1 -0.000004343 -0.000005657 -0.000000176 14 1 0.000008639 0.000013669 0.000005887 15 16 0.001271190 -0.000616407 -0.002160243 16 8 -0.000020193 0.000016867 0.000002719 17 8 0.006042219 0.003319808 -0.005252066 18 1 0.000020446 -0.000006376 0.000009153 19 1 -0.000010884 -0.000021951 -0.000018033 ------------------------------------------------------------------- Cartesian Forces: Max 0.006042219 RMS 0.001690005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010646961 RMS 0.001527874 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03141 0.00195 0.00847 0.01064 0.01163 Eigenvalues --- 0.01707 0.01838 0.01940 0.01969 0.02077 Eigenvalues --- 0.02399 0.02870 0.03974 0.04412 0.04535 Eigenvalues --- 0.04835 0.06856 0.07816 0.08526 0.08547 Eigenvalues --- 0.08655 0.10177 0.10494 0.10684 0.10798 Eigenvalues --- 0.10954 0.13857 0.14199 0.14832 0.15633 Eigenvalues --- 0.17894 0.19362 0.25985 0.26297 0.26849 Eigenvalues --- 0.26934 0.27214 0.27906 0.27944 0.28097 Eigenvalues --- 0.29146 0.36911 0.37850 0.39008 0.45702 Eigenvalues --- 0.49717 0.56722 0.60164 0.72360 0.75614 Eigenvalues --- 0.77078 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.77028 -0.21160 0.20728 0.18679 -0.17571 D37 D30 R19 D4 D12 1 -0.17409 0.16624 -0.15884 0.15048 -0.13780 RFO step: Lambda0=2.494470717D-03 Lambda=-7.35112805D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04275086 RMS(Int)= 0.00106305 Iteration 2 RMS(Cart)= 0.00143480 RMS(Int)= 0.00045594 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00045594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60096 0.00036 0.00000 0.02610 0.02607 2.62703 R2 2.69418 0.00039 0.00000 -0.02938 -0.02933 2.66485 R3 2.05162 0.00000 0.00000 -0.00080 -0.00080 2.05083 R4 2.80920 0.00031 0.00000 0.00563 0.00552 2.81472 R5 2.06267 -0.00002 0.00000 0.00011 0.00011 2.06278 R6 3.76492 0.01065 0.00000 -0.13893 -0.13893 3.62599 R7 2.81190 0.00038 0.00000 -0.00007 -0.00011 2.81179 R8 2.53308 0.00001 0.00000 -0.00147 -0.00147 2.53161 R9 2.78968 0.00016 0.00000 0.00269 0.00276 2.79244 R10 2.53591 0.00002 0.00000 -0.00117 -0.00117 2.53474 R11 2.59750 0.00007 0.00000 0.02701 0.02708 2.62458 R12 2.06217 -0.00001 0.00000 0.00052 0.00052 2.06269 R13 2.06331 0.00000 0.00000 0.00053 0.00053 2.06384 R14 2.04262 -0.00003 0.00000 0.00063 0.00063 2.04324 R15 2.04214 0.00003 0.00000 0.00034 0.00034 2.04248 R16 2.03952 0.00002 0.00000 -0.00004 -0.00004 2.03948 R17 2.03989 -0.00002 0.00000 -0.00042 -0.00042 2.03946 R18 2.69223 -0.00002 0.00000 0.01037 0.01037 2.70260 R19 2.74970 -0.00044 0.00000 0.03436 0.03436 2.78406 A1 2.06734 0.00056 0.00000 -0.00883 -0.00985 2.05749 A2 2.12048 -0.00036 0.00000 -0.00699 -0.00649 2.11398 A3 2.08460 -0.00010 0.00000 0.01459 0.01507 2.09967 A4 2.10081 -0.00097 0.00000 -0.01704 -0.01860 2.08222 A5 2.11858 0.00041 0.00000 -0.00282 -0.00307 2.11551 A6 1.68101 0.00169 0.00000 0.02779 0.02809 1.70910 A7 2.04042 0.00036 0.00000 0.00619 0.00592 2.04634 A8 1.56933 0.00157 0.00000 0.02332 0.02368 1.59300 A9 1.66102 -0.00245 0.00000 0.00775 0.00760 1.66862 A10 2.01903 0.00050 0.00000 -0.00814 -0.00914 2.00989 A11 2.10369 -0.00023 0.00000 0.00235 0.00284 2.10653 A12 2.16025 -0.00028 0.00000 0.00588 0.00638 2.16663 A13 2.01672 0.00014 0.00000 -0.00755 -0.00841 2.00830 A14 2.15083 -0.00007 0.00000 0.00206 0.00248 2.15331 A15 2.11559 -0.00007 0.00000 0.00555 0.00598 2.12157 A16 2.11428 -0.00034 0.00000 -0.01645 -0.01875 2.09553 A17 2.03347 0.00019 0.00000 0.00070 -0.00073 2.03274 A18 2.10243 0.00021 0.00000 -0.00925 -0.01044 2.09198 A19 2.09658 0.00018 0.00000 -0.00600 -0.00695 2.08963 A20 2.07093 -0.00009 0.00000 0.01288 0.01328 2.08421 A21 2.10882 -0.00003 0.00000 -0.00854 -0.00811 2.10070 A22 2.15683 0.00000 0.00000 -0.00137 -0.00137 2.15546 A23 2.15357 0.00000 0.00000 0.00125 0.00125 2.15482 A24 1.97277 -0.00001 0.00000 0.00012 0.00012 1.97290 A25 2.15412 0.00000 0.00000 -0.00027 -0.00027 2.15385 A26 2.15825 0.00000 0.00000 0.00028 0.00028 2.15852 A27 1.97075 0.00000 0.00000 -0.00001 -0.00001 1.97074 A28 2.27571 0.00005 0.00000 -0.03486 -0.03486 2.24085 A29 2.07902 0.00689 0.00000 0.00801 0.00801 2.08703 D1 -0.45201 -0.00005 0.00000 -0.08274 -0.08246 -0.53447 D2 2.92734 0.00089 0.00000 -0.01513 -0.01523 2.91211 D3 1.18196 0.00264 0.00000 -0.04150 -0.04162 1.14034 D4 2.84767 -0.00074 0.00000 -0.07513 -0.07488 2.77280 D5 -0.05617 0.00020 0.00000 -0.00751 -0.00764 -0.06381 D6 -1.80154 0.00195 0.00000 -0.03389 -0.03404 -1.83558 D7 0.01172 0.00036 0.00000 -0.00452 -0.00456 0.00716 D8 -3.00534 -0.00017 0.00000 0.01107 0.01120 -2.99414 D9 2.99856 0.00101 0.00000 -0.01392 -0.01406 2.98449 D10 -0.01851 0.00048 0.00000 0.00166 0.00170 -0.01681 D11 0.48011 0.00009 0.00000 0.07747 0.07718 0.55729 D12 -2.63994 0.00054 0.00000 0.07306 0.07292 -2.56701 D13 -2.88890 -0.00079 0.00000 0.01177 0.01155 -2.87735 D14 0.27423 -0.00034 0.00000 0.00737 0.00729 0.28153 D15 -1.21765 -0.00272 0.00000 0.03267 0.03271 -1.18494 D16 1.94549 -0.00227 0.00000 0.02827 0.02846 1.97394 D17 -0.91934 0.00050 0.00000 0.03064 0.03089 -0.88845 D18 1.18486 -0.00017 0.00000 0.01821 0.01802 1.20288 D19 -3.05598 0.00024 0.00000 0.02713 0.02708 -3.02890 D20 -0.08708 -0.00048 0.00000 0.01011 0.01026 -0.07682 D21 3.06514 -0.00003 0.00000 0.00406 0.00431 3.06944 D22 3.03219 -0.00095 0.00000 0.01462 0.01462 3.04681 D23 -0.09878 -0.00050 0.00000 0.00857 0.00867 -0.09011 D24 3.10852 -0.00025 0.00000 0.00218 0.00211 3.11063 D25 -0.03000 -0.00025 0.00000 0.00282 0.00275 -0.02725 D26 -0.00971 0.00024 0.00000 -0.00241 -0.00234 -0.01206 D27 3.13495 0.00024 0.00000 -0.00177 -0.00170 3.13325 D28 -0.33340 0.00056 0.00000 -0.09505 -0.09468 -0.42808 D29 3.08026 0.00029 0.00000 0.00704 0.00726 3.08752 D30 2.79781 0.00013 0.00000 -0.08915 -0.08887 2.70894 D31 -0.07172 -0.00015 0.00000 0.01294 0.01307 -0.05865 D32 3.12784 -0.00023 0.00000 0.00083 0.00079 3.12863 D33 -0.00056 -0.00024 0.00000 0.00141 0.00138 0.00082 D34 -0.00255 0.00024 0.00000 -0.00548 -0.00545 -0.00800 D35 -3.13095 0.00023 0.00000 -0.00490 -0.00486 -3.13581 D36 0.38980 -0.00051 0.00000 0.09650 0.09622 0.48602 D37 -2.87905 0.00002 0.00000 0.08211 0.08185 -2.79721 D38 -3.03451 -0.00024 0.00000 -0.00813 -0.00775 -3.04226 D39 -0.02018 0.00030 0.00000 -0.02251 -0.02212 -0.04230 D40 1.88406 -0.00001 0.00000 -0.03483 -0.03483 1.84923 Item Value Threshold Converged? Maximum Force 0.010647 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.146593 0.001800 NO RMS Displacement 0.043022 0.001200 NO Predicted change in Energy= 9.638862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094244 -1.616950 1.163427 2 6 0 -0.675581 -1.544820 0.008123 3 6 0 -1.554040 -0.361871 -0.209844 4 6 0 -1.046692 0.916117 0.358751 5 6 0 0.201381 0.801310 1.141509 6 6 0 0.542440 -0.407702 1.733903 7 1 0 -3.404521 0.335568 -1.017312 8 1 0 0.471050 -2.567152 1.527983 9 1 0 -0.873044 -2.432072 -0.596304 10 6 0 -2.719754 -0.485937 -0.858257 11 6 0 -1.663672 2.095141 0.190239 12 1 0 0.622356 1.732421 1.525238 13 1 0 1.260231 -0.436288 2.556535 14 1 0 -1.302396 3.020498 0.612095 15 16 0 1.418025 0.377637 -0.742881 16 8 0 2.773597 0.462007 -0.294940 17 8 0 0.664226 -0.818319 -1.157588 18 1 0 -2.578191 2.217333 -0.369651 19 1 0 -3.074349 -1.418646 -1.273603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390166 0.000000 3 C 2.485545 1.489485 0.000000 4 C 2.892347 2.513340 1.487937 0.000000 5 C 2.420731 2.749173 2.502128 1.477694 0.000000 6 C 1.410178 2.398943 2.859279 2.483723 1.388870 7 H 4.561722 3.469076 2.136050 2.791047 4.228469 8 H 1.085250 2.160995 3.461834 3.975401 3.401267 9 H 2.167193 1.091577 2.213332 3.486066 3.824806 10 C 3.644857 2.459775 1.339673 2.499200 3.766842 11 C 4.221016 3.776083 2.491785 1.341326 2.461166 12 H 3.409999 3.837523 3.483283 2.193801 1.091529 13 H 2.166619 3.386830 3.946962 3.461380 2.157571 14 H 4.874473 4.647559 3.489890 2.134944 2.732475 15 S 3.060193 2.939904 3.108725 2.752887 2.282684 16 O 3.691589 4.002004 4.406184 3.902325 2.965604 17 O 2.519881 1.918794 2.455049 2.869633 2.850135 18 H 4.918736 4.232781 2.779698 2.137573 3.466230 19 H 4.002302 2.722651 2.135345 3.496726 4.635880 6 7 8 9 10 6 C 0.000000 7 H 4.868278 0.000000 8 H 2.170420 5.470316 0.000000 9 H 3.395811 3.774315 2.517426 0.000000 10 C 4.167412 1.081237 4.495201 2.695626 0.000000 11 C 3.676146 2.754057 5.299393 4.662553 2.979365 12 H 2.151755 4.963012 4.302235 4.907154 4.666032 13 H 1.092138 5.926893 2.494255 4.298187 5.244383 14 H 4.051472 3.779252 5.933447 5.601347 4.057823 15 S 2.741873 4.830531 3.837365 3.628354 4.228509 16 O 3.138576 6.221491 4.219073 4.665244 5.602931 17 O 2.923039 4.231528 3.210612 2.298355 3.413414 18 H 4.588473 2.154838 5.982490 4.957406 2.750717 19 H 4.811264 1.803321 4.662382 2.516249 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.672024 0.000000 13 H 4.533950 2.484704 0.000000 14 H 1.079245 2.489506 4.721999 0.000000 15 S 3.649300 2.759147 3.401988 4.027575 0.000000 16 O 4.753092 3.091091 3.350839 4.897173 1.430155 17 O 3.965349 3.702105 3.780989 4.662177 1.473264 18 H 1.079237 3.750899 5.507972 1.799042 4.415147 19 H 4.059500 5.606100 5.867161 5.138257 4.867209 16 17 18 19 16 O 0.000000 17 O 2.613970 0.000000 18 H 5.632796 4.511019 0.000000 19 H 6.220379 3.788244 3.779372 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126332 -1.590362 1.189545 2 6 0 -0.667060 -1.549823 0.048736 3 6 0 -1.559392 -0.378850 -0.177387 4 6 0 -1.051259 0.915322 0.352590 5 6 0 0.213153 0.827577 1.112290 6 6 0 0.575929 -0.365330 1.724111 7 1 0 -3.431348 0.286141 -0.962418 8 1 0 0.518157 -2.529301 1.567217 9 1 0 -0.869307 -2.451753 -0.531917 10 6 0 -2.736811 -0.526297 -0.799213 11 6 0 -1.681151 2.085497 0.170700 12 1 0 0.634075 1.770201 1.466859 13 1 0 1.310275 -0.370112 2.532492 14 1 0 -1.319100 3.022750 0.564713 15 16 0 1.395221 0.371725 -0.786542 16 8 0 2.758760 0.476520 -0.368064 17 8 0 0.643105 -0.838942 -1.159521 18 1 0 -2.607680 2.188152 -0.373137 19 1 0 -3.091990 -1.470704 -1.186692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5694095 0.9449902 0.8594857 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1105686711 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\extra product TS berny pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.009822 -0.005952 -0.002677 Ang= 1.35 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) = 0.636629763994E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002301389 0.001061188 0.002543098 2 6 0.000315826 0.001029199 -0.003491761 3 6 -0.000681744 0.000109299 -0.000063617 4 6 -0.000822600 0.000220487 0.000002275 5 6 0.000815596 0.002403404 -0.002325518 6 6 0.000394273 -0.003969036 0.000968314 7 1 0.000016568 0.000004448 -0.000032509 8 1 -0.000176718 -0.000032781 0.000208374 9 1 -0.000122130 -0.000170559 -0.000010136 10 6 0.000072393 0.000065938 0.000065885 11 6 0.000045856 -0.000160024 0.000011629 12 1 -0.000190451 0.000284139 0.000518745 13 1 -0.000209883 -0.000013882 0.000151989 14 1 0.000003850 0.000009394 0.000011211 15 16 0.000536484 0.002552797 0.000932236 16 8 0.000489918 0.000034861 0.000332088 17 8 -0.002797520 -0.003433974 0.000214057 18 1 0.000010274 0.000005458 -0.000048666 19 1 -0.000001381 -0.000000357 0.000012308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003969036 RMS 0.001217214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003141602 RMS 0.000698245 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04955 0.00195 0.00876 0.01075 0.01263 Eigenvalues --- 0.01714 0.01834 0.01939 0.01975 0.02070 Eigenvalues --- 0.02395 0.02868 0.04157 0.04413 0.04561 Eigenvalues --- 0.04840 0.06863 0.07798 0.08526 0.08547 Eigenvalues --- 0.08655 0.10160 0.10475 0.10683 0.10797 Eigenvalues --- 0.10929 0.13838 0.14193 0.14830 0.15620 Eigenvalues --- 0.17889 0.19351 0.25984 0.26289 0.26849 Eigenvalues --- 0.26934 0.27207 0.27886 0.27944 0.28096 Eigenvalues --- 0.28918 0.36893 0.37827 0.39006 0.45700 Eigenvalues --- 0.49714 0.56690 0.60138 0.72240 0.75613 Eigenvalues --- 0.77069 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R19 D37 1 0.76723 -0.20583 0.19989 -0.18376 -0.17460 D1 D30 D11 D4 R2 1 0.17046 0.16088 -0.16076 0.14530 0.14065 RFO step: Lambda0=3.066706451D-04 Lambda=-1.23958898D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01205150 RMS(Int)= 0.00007116 Iteration 2 RMS(Cart)= 0.00010279 RMS(Int)= 0.00002839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62703 0.00280 0.00000 -0.00387 -0.00387 2.62316 R2 2.66485 -0.00151 0.00000 0.00451 0.00452 2.66937 R3 2.05083 0.00004 0.00000 0.00039 0.00039 2.05122 R4 2.81472 0.00044 0.00000 -0.00193 -0.00194 2.81278 R5 2.06278 0.00017 0.00000 -0.00004 -0.00004 2.06274 R6 3.62599 -0.00246 0.00000 0.05504 0.05504 3.68103 R7 2.81179 0.00020 0.00000 0.00011 0.00010 2.81190 R8 2.53161 -0.00010 0.00000 0.00040 0.00040 2.53201 R9 2.79244 0.00087 0.00000 0.00018 0.00018 2.79262 R10 2.53474 -0.00015 0.00000 0.00018 0.00018 2.53492 R11 2.62458 0.00314 0.00000 -0.00265 -0.00265 2.62194 R12 2.06269 0.00035 0.00000 0.00032 0.00032 2.06301 R13 2.06384 -0.00002 0.00000 -0.00037 -0.00037 2.06347 R14 2.04324 0.00000 0.00000 -0.00015 -0.00015 2.04309 R15 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R16 2.03948 0.00001 0.00000 0.00009 0.00009 2.03956 R17 2.03946 0.00002 0.00000 0.00014 0.00014 2.03960 R18 2.70260 0.00057 0.00000 -0.00131 -0.00131 2.70129 R19 2.78406 0.00298 0.00000 -0.00450 -0.00450 2.77957 A1 2.05749 0.00001 0.00000 0.00376 0.00367 2.06116 A2 2.11398 0.00010 0.00000 0.00065 0.00067 2.11466 A3 2.09967 -0.00009 0.00000 -0.00300 -0.00298 2.09669 A4 2.08222 0.00015 0.00000 0.00606 0.00593 2.08815 A5 2.11551 -0.00016 0.00000 0.00018 0.00014 2.11565 A6 1.70910 -0.00022 0.00000 -0.00999 -0.00996 1.69914 A7 2.04634 0.00001 0.00000 -0.00078 -0.00081 2.04553 A8 1.59300 -0.00025 0.00000 -0.00627 -0.00623 1.58677 A9 1.66862 0.00047 0.00000 -0.00195 -0.00196 1.66666 A10 2.00989 -0.00011 0.00000 0.00293 0.00284 2.01273 A11 2.10653 0.00012 0.00000 -0.00089 -0.00085 2.10568 A12 2.16663 -0.00001 0.00000 -0.00205 -0.00200 2.16462 A13 2.00830 0.00020 0.00000 0.00309 0.00302 2.01132 A14 2.15331 -0.00015 0.00000 -0.00104 -0.00101 2.15230 A15 2.12157 -0.00005 0.00000 -0.00205 -0.00202 2.11955 A16 2.09553 -0.00020 0.00000 0.00356 0.00347 2.09899 A17 2.03274 0.00004 0.00000 0.00038 0.00037 2.03311 A18 2.09198 0.00000 0.00000 0.00112 0.00112 2.09310 A19 2.08963 -0.00018 0.00000 0.00189 0.00182 2.09145 A20 2.08421 0.00008 0.00000 -0.00187 -0.00184 2.08237 A21 2.10070 0.00010 0.00000 0.00086 0.00088 2.10159 A22 2.15546 0.00001 0.00000 0.00040 0.00040 2.15586 A23 2.15482 -0.00001 0.00000 -0.00036 -0.00036 2.15446 A24 1.97290 0.00000 0.00000 -0.00003 -0.00003 1.97287 A25 2.15385 0.00000 0.00000 0.00006 0.00006 2.15391 A26 2.15852 0.00000 0.00000 0.00000 0.00000 2.15852 A27 1.97074 0.00000 0.00000 -0.00005 -0.00005 1.97069 A28 2.24085 0.00006 0.00000 0.00516 0.00516 2.24601 A29 2.08703 -0.00201 0.00000 -0.00755 -0.00755 2.07948 D1 -0.53447 -0.00004 0.00000 0.02610 0.02613 -0.50834 D2 2.91211 -0.00006 0.00000 0.00548 0.00548 2.91759 D3 1.14034 -0.00043 0.00000 0.01422 0.01421 1.15455 D4 2.77280 -0.00011 0.00000 0.01677 0.01679 2.78959 D5 -0.06381 -0.00013 0.00000 -0.00385 -0.00386 -0.06767 D6 -1.83558 -0.00050 0.00000 0.00489 0.00487 -1.83070 D7 0.00716 -0.00021 0.00000 -0.00341 -0.00340 0.00376 D8 -2.99414 -0.00024 0.00000 -0.01061 -0.01059 -3.00474 D9 2.98449 -0.00012 0.00000 0.00619 0.00619 2.99068 D10 -0.01681 -0.00015 0.00000 -0.00100 -0.00100 -0.01781 D11 0.55729 0.00007 0.00000 -0.02513 -0.02516 0.53213 D12 -2.56701 -0.00001 0.00000 -0.02461 -0.02464 -2.59165 D13 -2.87735 0.00005 0.00000 -0.00522 -0.00522 -2.88257 D14 0.28153 -0.00002 0.00000 -0.00470 -0.00470 0.27683 D15 -1.18494 0.00045 0.00000 -0.01075 -0.01074 -1.19568 D16 1.97394 0.00037 0.00000 -0.01023 -0.01022 1.96373 D17 -0.88845 -0.00033 0.00000 -0.01256 -0.01255 -0.90100 D18 1.20288 -0.00024 0.00000 -0.00855 -0.00856 1.19433 D19 -3.02890 -0.00022 0.00000 -0.01025 -0.01025 -3.03916 D20 -0.07682 0.00011 0.00000 0.00220 0.00220 -0.07462 D21 3.06944 0.00002 0.00000 0.00310 0.00311 3.07255 D22 3.04681 0.00019 0.00000 0.00168 0.00167 3.04848 D23 -0.09011 0.00010 0.00000 0.00258 0.00258 -0.08753 D24 3.11063 0.00007 0.00000 0.00045 0.00044 3.11107 D25 -0.02725 0.00005 0.00000 -0.00020 -0.00020 -0.02746 D26 -0.01206 -0.00001 0.00000 0.00096 0.00096 -0.01109 D27 3.13325 -0.00003 0.00000 0.00031 0.00032 3.13356 D28 -0.42808 -0.00026 0.00000 0.02003 0.02004 -0.40803 D29 3.08752 0.00021 0.00000 0.00541 0.00541 3.09293 D30 2.70894 -0.00017 0.00000 0.01914 0.01915 2.72809 D31 -0.05865 0.00030 0.00000 0.00452 0.00453 -0.05413 D32 3.12863 0.00004 0.00000 0.00006 0.00005 3.12868 D33 0.00082 0.00001 0.00000 -0.00054 -0.00054 0.00028 D34 -0.00800 -0.00005 0.00000 0.00100 0.00101 -0.00699 D35 -3.13581 -0.00009 0.00000 0.00041 0.00041 -3.13540 D36 0.48602 0.00024 0.00000 -0.02073 -0.02074 0.46528 D37 -2.79721 0.00027 0.00000 -0.01369 -0.01369 -2.81090 D38 -3.04226 -0.00024 0.00000 -0.00575 -0.00575 -3.04801 D39 -0.04230 -0.00021 0.00000 0.00129 0.00130 -0.04100 D40 1.84923 -0.00034 0.00000 0.00696 0.00696 1.85619 Item Value Threshold Converged? Maximum Force 0.003142 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.037662 0.001800 NO RMS Displacement 0.012069 0.001200 NO Predicted change in Energy= 9.216829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097402 -1.619601 1.164598 2 6 0 -0.686843 -1.550870 0.021312 3 6 0 -1.555252 -0.363448 -0.205423 4 6 0 -1.047939 0.914106 0.364321 5 6 0 0.194198 0.801326 1.156937 6 6 0 0.545748 -0.408789 1.737546 7 1 0 -3.395261 0.342668 -1.030013 8 1 0 0.480374 -2.568478 1.526793 9 1 0 -0.888755 -2.438895 -0.580464 10 6 0 -2.716514 -0.482179 -0.863190 11 6 0 -1.661579 2.094031 0.189279 12 1 0 0.610345 1.732937 1.545168 13 1 0 1.266596 -0.439906 2.557149 14 1 0 -1.301248 3.019679 0.611424 15 16 0 1.416362 0.376861 -0.759150 16 8 0 2.770306 0.479305 -0.312276 17 8 0 0.672046 -0.823499 -1.169797 18 1 0 -2.572025 2.216857 -0.377212 19 1 0 -3.072651 -1.413830 -1.279579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388116 0.000000 3 C 2.487196 1.488461 0.000000 4 C 2.893427 2.514787 1.487991 0.000000 5 C 2.422873 2.756574 2.504655 1.477790 0.000000 6 C 1.412568 2.401892 2.862059 2.485083 1.387470 7 H 4.567878 3.467896 2.136394 2.789378 4.228159 8 H 1.085458 2.159720 3.465040 3.976867 3.402098 9 H 2.165407 1.091554 2.211866 3.487201 3.832803 10 C 3.650175 2.458457 1.339882 2.498106 3.768360 11 C 4.223307 3.776722 2.491244 1.341424 2.459951 12 H 3.412837 3.845546 3.485572 2.194263 1.091697 13 H 2.167462 3.388307 3.949743 3.463945 2.156685 14 H 4.877001 4.649263 3.489599 2.135102 2.730390 15 S 3.070231 2.957826 3.112099 2.761086 2.311978 16 O 3.705533 4.023030 4.408186 3.902029 2.983055 17 O 2.532468 1.947919 2.470329 2.886372 2.877861 18 H 4.921527 4.231844 2.778725 2.137725 3.465448 19 H 4.008189 2.720878 2.135325 3.495876 4.638516 6 7 8 9 10 6 C 0.000000 7 H 4.873974 0.000000 8 H 2.170932 5.480198 0.000000 9 H 3.398867 3.771174 2.516314 0.000000 10 C 4.172717 1.081156 4.503860 2.692466 0.000000 11 C 3.678795 2.749472 5.302442 4.662315 2.976144 12 H 2.151319 4.960775 4.303417 4.916279 4.666360 13 H 1.091942 5.934059 2.492106 4.299547 5.250301 14 H 4.053879 3.774333 5.936292 5.602390 4.054685 15 S 2.758388 4.819361 3.844038 3.643346 4.222491 16 O 3.152640 6.208706 4.232605 4.687914 5.597602 17 O 2.939486 4.233494 3.217652 2.322266 3.419481 18 H 4.592029 2.148593 5.986802 4.954870 2.746242 19 H 4.817257 1.803232 4.672571 2.511756 1.080828 11 12 13 14 15 11 C 0.000000 12 H 2.670293 0.000000 13 H 4.538927 2.485160 0.000000 14 H 1.079291 2.486316 4.727409 0.000000 15 S 3.649919 2.792577 3.418680 4.030925 0.000000 16 O 4.743470 3.112415 3.367446 4.887153 1.429460 17 O 3.975535 3.729640 3.793515 4.672971 1.470885 18 H 1.079309 3.749293 5.513971 1.799110 4.408933 19 H 4.056323 5.607656 5.873506 5.135150 4.860931 16 17 18 19 16 O 0.000000 17 O 2.614447 0.000000 18 H 5.618167 4.516188 0.000000 19 H 6.217699 3.792532 3.774492 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119703 -1.600140 1.185352 2 6 0 -0.681560 -1.554521 0.052761 3 6 0 -1.559951 -0.375753 -0.180583 4 6 0 -1.051653 0.913757 0.360632 5 6 0 0.202569 0.820825 1.136619 6 6 0 0.569470 -0.377632 1.731731 7 1 0 -3.415822 0.306635 -0.989455 8 1 0 0.513337 -2.540821 1.557362 9 1 0 -0.887186 -2.453420 -0.531353 10 6 0 -2.730014 -0.511635 -0.819154 11 6 0 -1.674507 2.087273 0.175341 12 1 0 0.619031 1.760959 1.503373 13 1 0 1.302395 -0.391317 2.541034 14 1 0 -1.313323 3.021697 0.576920 15 16 0 1.398974 0.371562 -0.790041 16 8 0 2.758704 0.488741 -0.364883 17 8 0 0.655590 -0.839442 -1.169974 18 1 0 -2.593827 2.195784 -0.379623 19 1 0 -3.086885 -1.451945 -1.214942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5562827 0.9416753 0.8589564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6881072467 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\extra product TS berny pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002595 0.001521 0.000728 Ang= -0.35 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) = 0.643788718759E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398278 -0.000237436 -0.000473002 2 6 -0.000269002 -0.000241099 0.000770215 3 6 0.000213528 -0.000022388 -0.000016300 4 6 0.000121767 -0.000027081 -0.000018216 5 6 -0.000261170 -0.000312828 0.000328732 6 6 0.000009714 0.000608180 -0.000104965 7 1 -0.000005492 0.000001540 0.000008728 8 1 0.000050104 0.000003832 -0.000048862 9 1 0.000055237 0.000055329 -0.000020293 10 6 -0.000009279 -0.000017991 -0.000024714 11 6 -0.000011054 0.000027335 -0.000013848 12 1 0.000068291 -0.000045508 -0.000118518 13 1 0.000054033 -0.000007657 -0.000032102 14 1 -0.000000877 -0.000002006 -0.000002729 15 16 -0.000086017 -0.000418009 -0.000025322 16 8 -0.000025480 0.000006196 -0.000096825 17 8 0.000493312 0.000629973 -0.000113179 18 1 0.000001161 0.000001053 0.000006995 19 1 -0.000000497 -0.000001434 -0.000005794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770215 RMS 0.000220216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512503 RMS 0.000118349 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06056 0.00199 0.00884 0.01077 0.01317 Eigenvalues --- 0.01710 0.01841 0.01940 0.01973 0.02083 Eigenvalues --- 0.02430 0.02871 0.04212 0.04414 0.04588 Eigenvalues --- 0.04846 0.06867 0.07818 0.08526 0.08550 Eigenvalues --- 0.08657 0.10168 0.10481 0.10684 0.10798 Eigenvalues --- 0.10935 0.13848 0.14195 0.14831 0.15628 Eigenvalues --- 0.17891 0.19352 0.25984 0.26296 0.26849 Eigenvalues --- 0.26934 0.27211 0.27899 0.27944 0.28097 Eigenvalues --- 0.29053 0.36901 0.37834 0.39007 0.45701 Eigenvalues --- 0.49715 0.56702 0.60138 0.72249 0.75613 Eigenvalues --- 0.77069 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R19 D37 1 0.77055 -0.19960 0.19200 -0.19116 -0.17051 D1 D11 D30 R2 D4 1 0.17006 -0.16184 0.15729 0.14668 0.14588 RFO step: Lambda0=8.988264481D-06 Lambda=-3.81323829D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242701 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62316 -0.00051 0.00000 0.00078 0.00078 2.62394 R2 2.66937 0.00030 0.00000 -0.00093 -0.00093 2.66844 R3 2.05122 0.00000 0.00000 -0.00004 -0.00004 2.05118 R4 2.81278 -0.00011 0.00000 0.00014 0.00014 2.81293 R5 2.06274 -0.00004 0.00000 -0.00001 -0.00001 2.06272 R6 3.68103 0.00049 0.00000 -0.00784 -0.00784 3.67320 R7 2.81190 -0.00008 0.00000 -0.00005 -0.00005 2.81185 R8 2.53201 0.00003 0.00000 -0.00002 -0.00002 2.53199 R9 2.79262 -0.00017 0.00000 0.00007 0.00007 2.79268 R10 2.53492 0.00003 0.00000 -0.00005 -0.00005 2.53487 R11 2.62194 -0.00038 0.00000 0.00101 0.00101 2.62295 R12 2.06301 -0.00005 0.00000 0.00002 0.00002 2.06303 R13 2.06347 0.00001 0.00000 0.00005 0.00005 2.06352 R14 2.04309 0.00000 0.00000 0.00003 0.00003 2.04312 R15 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R16 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R17 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R18 2.70129 -0.00005 0.00000 0.00042 0.00042 2.70170 R19 2.77957 -0.00043 0.00000 0.00115 0.00115 2.78072 A1 2.06116 -0.00006 0.00000 -0.00065 -0.00065 2.06051 A2 2.11466 0.00001 0.00000 -0.00016 -0.00016 2.11450 A3 2.09669 0.00004 0.00000 0.00057 0.00057 2.09726 A4 2.08815 0.00006 0.00000 -0.00039 -0.00039 2.08775 A5 2.11565 0.00002 0.00000 -0.00012 -0.00012 2.11553 A6 1.69914 -0.00005 0.00000 0.00104 0.00104 1.70018 A7 2.04553 -0.00006 0.00000 0.00013 0.00014 2.04567 A8 1.58677 0.00000 0.00000 -0.00017 -0.00017 1.58660 A9 1.66666 -0.00002 0.00000 0.00045 0.00045 1.66711 A10 2.01273 0.00006 0.00000 -0.00039 -0.00039 2.01234 A11 2.10568 -0.00005 0.00000 0.00010 0.00010 2.10578 A12 2.16462 -0.00001 0.00000 0.00030 0.00030 2.16492 A13 2.01132 -0.00008 0.00000 -0.00059 -0.00059 2.01073 A14 2.15230 0.00004 0.00000 0.00025 0.00025 2.15255 A15 2.11955 0.00004 0.00000 0.00034 0.00035 2.11990 A16 2.09899 0.00007 0.00000 -0.00061 -0.00061 2.09839 A17 2.03311 -0.00001 0.00000 -0.00001 -0.00002 2.03309 A18 2.09310 -0.00002 0.00000 -0.00040 -0.00040 2.09270 A19 2.09145 0.00001 0.00000 -0.00045 -0.00046 2.09099 A20 2.08237 -0.00001 0.00000 0.00044 0.00044 2.08281 A21 2.10159 0.00000 0.00000 -0.00016 -0.00016 2.10143 A22 2.15586 0.00000 0.00000 -0.00008 -0.00008 2.15578 A23 2.15446 0.00000 0.00000 0.00007 0.00007 2.15453 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15852 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.24601 0.00000 0.00000 -0.00114 -0.00114 2.24487 A29 2.07948 0.00030 0.00000 0.00127 0.00127 2.08075 D1 -0.50834 0.00004 0.00000 -0.00354 -0.00354 -0.51188 D2 2.91759 -0.00003 0.00000 -0.00202 -0.00202 2.91557 D3 1.15455 0.00002 0.00000 -0.00320 -0.00320 1.15135 D4 2.78959 0.00008 0.00000 -0.00186 -0.00186 2.78773 D5 -0.06767 0.00001 0.00000 -0.00034 -0.00034 -0.06801 D6 -1.83070 0.00006 0.00000 -0.00152 -0.00152 -1.83223 D7 0.00376 0.00004 0.00000 0.00033 0.00033 0.00409 D8 -3.00474 0.00006 0.00000 0.00180 0.00180 -3.00293 D9 2.99068 0.00000 0.00000 -0.00139 -0.00139 2.98929 D10 -0.01781 0.00002 0.00000 0.00008 0.00008 -0.01773 D11 0.53213 -0.00004 0.00000 0.00238 0.00238 0.53451 D12 -2.59165 -0.00004 0.00000 0.00180 0.00180 -2.58985 D13 -2.88257 0.00004 0.00000 0.00088 0.00088 -2.88169 D14 0.27683 0.00004 0.00000 0.00030 0.00030 0.27713 D15 -1.19568 0.00001 0.00000 0.00132 0.00131 -1.19436 D16 1.96373 0.00001 0.00000 0.00073 0.00073 1.96446 D17 -0.90100 0.00009 0.00000 0.00322 0.00322 -0.89778 D18 1.19433 0.00014 0.00000 0.00289 0.00289 1.19722 D19 -3.03916 0.00008 0.00000 0.00304 0.00304 -3.03612 D20 -0.07462 0.00002 0.00000 0.00180 0.00180 -0.07282 D21 3.07255 0.00000 0.00000 0.00130 0.00130 3.07385 D22 3.04848 0.00002 0.00000 0.00240 0.00240 3.05088 D23 -0.08753 0.00000 0.00000 0.00190 0.00190 -0.08563 D24 3.11107 -0.00001 0.00000 0.00034 0.00034 3.11141 D25 -0.02746 0.00000 0.00000 0.00038 0.00038 -0.02708 D26 -0.01109 -0.00001 0.00000 -0.00029 -0.00029 -0.01138 D27 3.13356 -0.00001 0.00000 -0.00025 -0.00025 3.13331 D28 -0.40803 0.00005 0.00000 -0.00494 -0.00494 -0.41298 D29 3.09293 -0.00008 0.00000 -0.00182 -0.00182 3.09111 D30 2.72809 0.00006 0.00000 -0.00445 -0.00445 2.72364 D31 -0.05413 -0.00006 0.00000 -0.00133 -0.00133 -0.05546 D32 3.12868 0.00001 0.00000 0.00014 0.00014 3.12883 D33 0.00028 0.00001 0.00000 0.00025 0.00025 0.00053 D34 -0.00699 -0.00001 0.00000 -0.00038 -0.00038 -0.00738 D35 -3.13540 0.00000 0.00000 -0.00027 -0.00027 -3.13568 D36 0.46528 -0.00007 0.00000 0.00403 0.00403 0.46931 D37 -2.81090 -0.00008 0.00000 0.00259 0.00259 -2.80831 D38 -3.04801 0.00007 0.00000 0.00088 0.00088 -3.04713 D39 -0.04100 0.00005 0.00000 -0.00056 -0.00056 -0.04156 D40 1.85619 0.00018 0.00000 0.00002 0.00002 1.85621 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.009551 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy= 2.588187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096851 -1.619142 1.165044 2 6 0 -0.685952 -1.550148 0.020287 3 6 0 -1.555337 -0.363266 -0.206033 4 6 0 -1.048128 0.914355 0.363584 5 6 0 0.195883 0.801392 1.153295 6 6 0 0.545861 -0.408492 1.736604 7 1 0 -3.395713 0.342012 -1.030418 8 1 0 0.478930 -2.568197 1.527649 9 1 0 -0.886929 -2.438113 -0.581877 10 6 0 -2.716570 -0.482558 -0.863724 11 6 0 -1.662817 2.093990 0.190496 12 1 0 0.613347 1.733017 1.540114 13 1 0 1.266873 -0.438805 2.556124 14 1 0 -1.302263 3.019578 0.612567 15 16 0 1.416580 0.377083 -0.754997 16 8 0 2.771666 0.475298 -0.309933 17 8 0 0.669820 -0.821999 -1.167119 18 1 0 -2.574457 2.216615 -0.374098 19 1 0 -3.072334 -1.414345 -1.280141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388528 0.000000 3 C 2.487328 1.488536 0.000000 4 C 2.893427 2.514518 1.487965 0.000000 5 C 2.422588 2.755192 2.504191 1.477825 0.000000 6 C 1.412077 2.401351 2.861978 2.485137 1.388004 7 H 4.567733 3.468005 2.136355 2.789620 4.228380 8 H 1.085437 2.159980 3.464912 3.976823 3.402115 9 H 2.165703 1.091547 2.212016 3.486964 3.831148 10 C 3.650077 2.458584 1.339869 2.498270 3.768193 11 C 4.222976 3.776636 2.491364 1.341395 2.460194 12 H 3.412391 3.844115 3.485200 2.194294 1.091709 13 H 2.167314 3.388079 3.949695 3.463741 2.157090 14 H 4.876523 4.648982 3.489668 2.135074 2.730783 15 S 3.068086 2.955660 3.111554 2.759469 2.304717 16 O 3.703629 4.020771 4.408735 3.903488 2.980274 17 O 2.530358 1.943773 2.466870 2.882589 2.871295 18 H 4.921166 4.232079 2.778963 2.137694 3.465627 19 H 4.008068 2.721098 2.135358 3.496010 4.638140 6 7 8 9 10 6 C 0.000000 7 H 4.873980 0.000000 8 H 2.170821 5.479588 0.000000 9 H 3.398176 3.771509 2.516464 0.000000 10 C 4.172607 1.081174 4.503307 2.692809 0.000000 11 C 3.678468 2.750089 5.301985 4.662458 2.976638 12 H 2.151563 4.961360 4.303331 4.914468 4.666429 13 H 1.091966 5.934027 2.492575 4.299203 5.250247 14 H 4.053479 3.775088 5.935761 5.602284 4.055201 15 S 2.753790 4.820296 3.842439 3.641628 4.223000 16 O 3.150176 6.210751 4.230391 4.684787 5.598652 17 O 2.935636 4.231096 3.216740 2.319008 3.416856 18 H 4.591583 2.149268 5.986171 4.955543 2.746901 19 H 4.817035 1.803254 4.671888 2.512304 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670710 0.000000 13 H 4.538098 2.485192 0.000000 14 H 1.079285 2.486995 4.726340 0.000000 15 S 3.650261 2.784110 3.413445 4.030523 0.000000 16 O 4.747128 3.108515 3.363669 4.890936 1.429680 17 O 3.973324 3.722956 3.790231 4.670557 1.471493 18 H 1.079301 3.749689 5.513009 1.799093 4.411047 19 H 4.056836 5.607492 5.873443 5.135676 4.861619 16 17 18 19 16 O 0.000000 17 O 2.614479 0.000000 18 H 5.622929 4.515240 0.000000 19 H 6.218070 3.790431 3.775270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121513 -1.598504 1.186281 2 6 0 -0.679774 -1.554083 0.053155 3 6 0 -1.560076 -0.376546 -0.179691 4 6 0 -1.051924 0.913787 0.359625 5 6 0 0.205145 0.822013 1.131195 6 6 0 0.571925 -0.375447 1.729625 7 1 0 -3.417693 0.303262 -0.986619 8 1 0 0.515249 -2.538814 1.559056 9 1 0 -0.884701 -2.453551 -0.530314 10 6 0 -2.730827 -0.514200 -0.816594 11 6 0 -1.676677 2.086530 0.176052 12 1 0 0.622837 1.762697 1.495166 13 1 0 1.306026 -0.387207 2.537924 14 1 0 -1.315290 3.021449 0.576279 15 16 0 1.398049 0.371995 -0.788749 16 8 0 2.759383 0.486051 -0.367148 17 8 0 0.652388 -0.838518 -1.168141 18 1 0 -2.597913 2.193866 -0.375939 19 1 0 -3.087296 -1.455190 -1.211138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589966 0.9421887 0.8589611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7638274191 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\extra product TS berny pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 -0.000400 -0.000168 Ang= 0.07 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) = 0.644064736815E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004993 0.000009492 0.000006359 2 6 -0.000003822 0.000000796 -0.000008108 3 6 0.000008345 -0.000005886 0.000009023 4 6 -0.000014423 0.000004050 -0.000010029 5 6 0.000019399 0.000035106 -0.000007514 6 6 0.000002666 -0.000048058 0.000024840 7 1 0.000000027 -0.000000054 -0.000000155 8 1 0.000001992 -0.000000622 -0.000001103 9 1 0.000004937 0.000006086 -0.000001931 10 6 -0.000000157 0.000000438 -0.000000387 11 6 0.000001042 -0.000002649 0.000000141 12 1 -0.000006135 0.000008167 0.000012925 13 1 -0.000000048 -0.000000916 0.000001007 14 1 0.000000086 0.000000410 0.000000094 15 16 0.000000810 0.000011526 -0.000049458 16 8 -0.000002687 -0.000000027 0.000018545 17 8 -0.000006830 -0.000017853 0.000006299 18 1 -0.000000190 0.000000039 -0.000000411 19 1 -0.000000021 -0.000000044 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049458 RMS 0.000012590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038707 RMS 0.000012433 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06081 0.00198 0.00885 0.01077 0.01303 Eigenvalues --- 0.01699 0.01841 0.01937 0.01962 0.02083 Eigenvalues --- 0.02436 0.02869 0.04201 0.04416 0.04597 Eigenvalues --- 0.04962 0.06926 0.07835 0.08526 0.08555 Eigenvalues --- 0.08668 0.10171 0.10480 0.10684 0.10799 Eigenvalues --- 0.10934 0.13873 0.14218 0.14832 0.15651 Eigenvalues --- 0.17917 0.19416 0.25985 0.26302 0.26849 Eigenvalues --- 0.26934 0.27213 0.27907 0.27944 0.28098 Eigenvalues --- 0.29207 0.36903 0.37850 0.39013 0.45708 Eigenvalues --- 0.49723 0.56702 0.60136 0.72402 0.75614 Eigenvalues --- 0.77082 Eigenvectors required to have negative eigenvalues: R6 D36 R19 D28 D1 1 0.77696 -0.19564 -0.18846 0.18752 0.17290 D11 D37 D30 R2 D4 1 -0.16517 -0.16479 0.15481 0.14542 0.14376 RFO step: Lambda0=6.297255425D-11 Lambda=-8.46542321D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027103 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00001 0.00000 -0.00002 -0.00002 2.62392 R2 2.66844 -0.00001 0.00000 0.00001 0.00001 2.66845 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R5 2.06272 0.00000 0.00000 -0.00002 -0.00002 2.06271 R6 3.67320 0.00001 0.00000 -0.00013 -0.00013 3.67307 R7 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62295 0.00004 0.00000 0.00002 0.00002 2.62297 R12 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70170 0.00000 0.00000 -0.00001 -0.00001 2.70170 R19 2.78072 0.00000 0.00000 -0.00002 -0.00002 2.78070 A1 2.06051 0.00002 0.00000 0.00003 0.00003 2.06053 A2 2.11450 -0.00001 0.00000 -0.00001 -0.00001 2.11448 A3 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A4 2.08775 -0.00001 0.00000 -0.00007 -0.00007 2.08768 A5 2.11553 0.00000 0.00000 0.00004 0.00004 2.11557 A6 1.70018 0.00004 0.00000 0.00012 0.00012 1.70030 A7 2.04567 0.00001 0.00000 0.00004 0.00004 2.04570 A8 1.58660 -0.00001 0.00000 0.00013 0.00013 1.58674 A9 1.66711 -0.00002 0.00000 -0.00028 -0.00028 1.66683 A10 2.01234 0.00001 0.00000 0.00003 0.00003 2.01238 A11 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A12 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16490 A13 2.01073 0.00001 0.00000 0.00000 0.00000 2.01073 A14 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A15 2.11990 0.00000 0.00000 0.00001 0.00001 2.11990 A16 2.09839 -0.00002 0.00000 -0.00001 -0.00001 2.09837 A17 2.03309 0.00001 0.00000 0.00000 0.00000 2.03310 A18 2.09270 0.00001 0.00000 0.00001 0.00001 2.09271 A19 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A20 2.08281 0.00000 0.00000 -0.00001 -0.00001 2.08280 A21 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A26 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24487 0.00001 0.00000 0.00003 0.00003 2.24490 A29 2.08075 0.00004 0.00000 0.00005 0.00005 2.08080 D1 -0.51188 0.00000 0.00000 -0.00004 -0.00004 -0.51192 D2 2.91557 0.00001 0.00000 -0.00007 -0.00007 2.91550 D3 1.15135 0.00001 0.00000 0.00017 0.00017 1.15153 D4 2.78773 -0.00001 0.00000 0.00004 0.00004 2.78777 D5 -0.06801 0.00000 0.00000 0.00001 0.00001 -0.06800 D6 -1.83223 0.00001 0.00000 0.00025 0.00025 -1.83197 D7 0.00409 0.00000 0.00000 -0.00001 -0.00001 0.00408 D8 -3.00293 -0.00001 0.00000 0.00000 0.00000 -3.00293 D9 2.98929 0.00000 0.00000 -0.00009 -0.00009 2.98920 D10 -0.01773 0.00000 0.00000 -0.00007 -0.00007 -0.01781 D11 0.53451 0.00000 0.00000 0.00021 0.00021 0.53472 D12 -2.58985 0.00001 0.00000 0.00024 0.00024 -2.58961 D13 -2.88169 0.00000 0.00000 0.00024 0.00024 -2.88145 D14 0.27713 0.00000 0.00000 0.00027 0.00027 0.27740 D15 -1.19436 -0.00003 0.00000 0.00000 0.00000 -1.19436 D16 1.96446 -0.00003 0.00000 0.00003 0.00003 1.96449 D17 -0.89778 -0.00002 0.00000 -0.00043 -0.00043 -0.89820 D18 1.19722 -0.00003 0.00000 -0.00047 -0.00047 1.19676 D19 -3.03612 -0.00002 0.00000 -0.00043 -0.00043 -3.03655 D20 -0.07282 -0.00001 0.00000 -0.00031 -0.00031 -0.07313 D21 3.07385 0.00000 0.00000 -0.00027 -0.00027 3.07358 D22 3.05088 -0.00001 0.00000 -0.00034 -0.00034 3.05055 D23 -0.08563 0.00000 0.00000 -0.00030 -0.00030 -0.08593 D24 3.11141 0.00000 0.00000 -0.00005 -0.00005 3.11137 D25 -0.02708 0.00000 0.00000 -0.00003 -0.00003 -0.02711 D26 -0.01138 0.00000 0.00000 -0.00001 -0.00001 -0.01139 D27 3.13331 0.00000 0.00000 0.00001 0.00001 3.13332 D28 -0.41298 0.00001 0.00000 0.00026 0.00026 -0.41271 D29 3.09111 0.00001 0.00000 0.00027 0.00027 3.09138 D30 2.72364 0.00000 0.00000 0.00023 0.00023 2.72387 D31 -0.05546 0.00000 0.00000 0.00023 0.00023 -0.05523 D32 3.12883 0.00000 0.00000 -0.00003 -0.00003 3.12880 D33 0.00053 0.00000 0.00000 -0.00004 -0.00004 0.00049 D34 -0.00738 0.00000 0.00000 0.00001 0.00001 -0.00737 D35 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D36 0.46931 0.00000 0.00000 -0.00010 -0.00010 0.46921 D37 -2.80831 0.00000 0.00000 -0.00011 -0.00011 -2.80842 D38 -3.04713 -0.00001 0.00000 -0.00010 -0.00010 -3.04723 D39 -0.04156 -0.00001 0.00000 -0.00012 -0.00012 -0.04168 D40 1.85621 -0.00004 0.00000 -0.00052 -0.00052 1.85569 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-4.229563D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0583 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1519 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.211 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.413 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2082 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9056 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5184 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2988 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6523 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0409 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2062 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3321 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.461 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4877 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9028 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8052 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3362 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4032 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.517 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.4456 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4102 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6746 -DE/DX = 0.0 ! ! A27 A(14,11,18) 112.9114 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6215 -DE/DX = 0.0 ! ! A29 A(2,17,15) 119.2182 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3284 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0499 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.9677 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7249 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8967 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -104.979 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2344 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0554 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2739 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.016 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6253 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3875 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.1087 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.8785 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -68.4318 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 112.5554 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -51.4388 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 68.5958 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -173.9566 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1723 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1188 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.8028 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.9062 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.2708 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.5514 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.6521 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5257 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6618 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1076 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0531 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1775 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.2687 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) 0.0303 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -0.4226 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.661 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8892 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9044 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.5877 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.3813 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) 106.3531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096851 -1.619142 1.165044 2 6 0 -0.685952 -1.550148 0.020287 3 6 0 -1.555337 -0.363266 -0.206033 4 6 0 -1.048128 0.914355 0.363584 5 6 0 0.195883 0.801392 1.153295 6 6 0 0.545861 -0.408492 1.736604 7 1 0 -3.395713 0.342012 -1.030418 8 1 0 0.478930 -2.568197 1.527649 9 1 0 -0.886929 -2.438113 -0.581877 10 6 0 -2.716570 -0.482558 -0.863724 11 6 0 -1.662817 2.093990 0.190496 12 1 0 0.613347 1.733017 1.540114 13 1 0 1.266873 -0.438805 2.556124 14 1 0 -1.302263 3.019578 0.612567 15 16 0 1.416580 0.377083 -0.754997 16 8 0 2.771666 0.475298 -0.309933 17 8 0 0.669820 -0.821999 -1.167119 18 1 0 -2.574457 2.216615 -0.374098 19 1 0 -3.072334 -1.414345 -1.280141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388528 0.000000 3 C 2.487328 1.488536 0.000000 4 C 2.893427 2.514518 1.487965 0.000000 5 C 2.422588 2.755192 2.504191 1.477825 0.000000 6 C 1.412077 2.401351 2.861978 2.485137 1.388004 7 H 4.567733 3.468005 2.136355 2.789620 4.228380 8 H 1.085437 2.159980 3.464912 3.976823 3.402115 9 H 2.165703 1.091547 2.212016 3.486964 3.831148 10 C 3.650077 2.458584 1.339869 2.498270 3.768193 11 C 4.222976 3.776636 2.491364 1.341395 2.460194 12 H 3.412391 3.844115 3.485200 2.194294 1.091709 13 H 2.167314 3.388079 3.949695 3.463741 2.157090 14 H 4.876523 4.648982 3.489668 2.135074 2.730783 15 S 3.068086 2.955660 3.111554 2.759469 2.304717 16 O 3.703629 4.020771 4.408735 3.903488 2.980274 17 O 2.530358 1.943773 2.466870 2.882589 2.871295 18 H 4.921166 4.232079 2.778963 2.137694 3.465627 19 H 4.008068 2.721098 2.135358 3.496010 4.638140 6 7 8 9 10 6 C 0.000000 7 H 4.873980 0.000000 8 H 2.170821 5.479588 0.000000 9 H 3.398176 3.771509 2.516464 0.000000 10 C 4.172607 1.081174 4.503307 2.692809 0.000000 11 C 3.678468 2.750089 5.301985 4.662458 2.976638 12 H 2.151563 4.961360 4.303331 4.914468 4.666429 13 H 1.091966 5.934027 2.492575 4.299203 5.250247 14 H 4.053479 3.775088 5.935761 5.602284 4.055201 15 S 2.753790 4.820296 3.842439 3.641628 4.223000 16 O 3.150176 6.210751 4.230391 4.684787 5.598652 17 O 2.935636 4.231096 3.216740 2.319008 3.416856 18 H 4.591583 2.149268 5.986171 4.955543 2.746901 19 H 4.817035 1.803254 4.671888 2.512304 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670710 0.000000 13 H 4.538098 2.485192 0.000000 14 H 1.079285 2.486995 4.726340 0.000000 15 S 3.650261 2.784110 3.413445 4.030523 0.000000 16 O 4.747128 3.108515 3.363669 4.890936 1.429680 17 O 3.973324 3.722956 3.790231 4.670557 1.471493 18 H 1.079301 3.749689 5.513009 1.799093 4.411047 19 H 4.056836 5.607492 5.873443 5.135676 4.861619 16 17 18 19 16 O 0.000000 17 O 2.614479 0.000000 18 H 5.622929 4.515240 0.000000 19 H 6.218070 3.790431 3.775270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121513 -1.598504 1.186281 2 6 0 -0.679774 -1.554083 0.053155 3 6 0 -1.560076 -0.376546 -0.179691 4 6 0 -1.051924 0.913787 0.359625 5 6 0 0.205145 0.822013 1.131195 6 6 0 0.571925 -0.375447 1.729625 7 1 0 -3.417693 0.303262 -0.986619 8 1 0 0.515249 -2.538814 1.559056 9 1 0 -0.884701 -2.453551 -0.530314 10 6 0 -2.730827 -0.514200 -0.816594 11 6 0 -1.676677 2.086530 0.176052 12 1 0 0.622837 1.762697 1.495166 13 1 0 1.306026 -0.387207 2.537924 14 1 0 -1.315290 3.021449 0.576279 15 16 0 1.398049 0.371995 -0.788749 16 8 0 2.759383 0.486051 -0.367148 17 8 0 0.652388 -0.838518 -1.168141 18 1 0 -2.597913 2.193866 -0.375939 19 1 0 -3.087296 -1.455190 -1.211138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589966 0.9421887 0.8589611 ********************************************************************** 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 -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77493 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.10126 -0.27313 -0.14396 0.35307 0.16301 2 1PX 0.00171 0.03621 0.02180 0.02676 -0.07560 3 1PY 0.04800 -0.09256 -0.04753 0.08848 -0.04915 4 1PZ -0.02356 0.05760 0.00837 0.00738 -0.09753 5 2 C 1S 0.08927 -0.31017 -0.14152 0.10925 0.37114 6 1PX 0.02674 -0.01370 0.03191 0.12449 -0.05109 7 1PY 0.03928 -0.09045 -0.02803 -0.04168 0.01023 8 1PZ 0.01722 -0.04569 -0.04839 0.11697 -0.00381 9 3 C 1S 0.07719 -0.33118 -0.20271 -0.31864 0.28880 10 1PX 0.03659 -0.05968 0.00521 0.13756 -0.07027 11 1PY 0.00483 -0.00401 -0.01204 -0.08995 -0.19272 12 1PZ 0.01454 -0.03319 -0.02213 0.06774 -0.07194 13 4 C 1S 0.09593 -0.31220 -0.20568 -0.29255 -0.33513 14 1PX 0.03573 -0.02285 0.00694 0.14016 -0.05899 15 1PY -0.02633 0.06632 0.01796 -0.06303 -0.17932 16 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 17 5 C 1S 0.14410 -0.26348 -0.17422 0.14110 -0.34804 18 1PX 0.01458 0.06249 0.03113 0.09308 0.05650 19 1PY -0.04765 0.08563 0.03547 -0.13501 -0.03352 20 1PZ -0.03496 0.02211 -0.00343 0.08532 0.01380 21 6 C 1S 0.13054 -0.26552 -0.16743 0.38710 -0.13397 22 1PX -0.01134 0.06622 0.03451 -0.02425 0.00240 23 1PY 0.01379 0.00094 -0.01110 -0.04451 -0.13037 24 1PZ -0.05637 0.08341 0.03585 -0.05444 0.00744 25 7 H 1S 0.00558 -0.05133 -0.04642 -0.15121 0.08966 26 8 H 1S 0.02616 -0.07595 -0.04268 0.13012 0.06589 27 9 H 1S 0.02158 -0.09744 -0.04472 0.02223 0.17207 28 10 C 1S 0.01832 -0.14982 -0.12289 -0.34722 0.30606 29 1PX 0.01551 -0.07821 -0.04867 -0.08865 0.09072 30 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 31 1PZ 0.00751 -0.04283 -0.03231 -0.05186 0.03915 32 11 C 1S 0.02725 -0.13590 -0.11834 -0.31355 -0.33671 33 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 34 1PY -0.01846 0.07561 0.05402 0.10385 0.07288 35 1PZ 0.00299 -0.00849 -0.00912 0.00722 -0.03916 36 12 H 1S 0.04681 -0.07392 -0.06399 0.03670 -0.16197 37 13 H 1S 0.03845 -0.07349 -0.05424 0.14774 -0.05679 38 14 H 1S 0.00969 -0.04320 -0.04043 -0.10476 -0.14794 39 15 S 1S 0.60943 0.10626 0.10003 -0.04458 -0.02021 40 1PX 0.12714 0.26910 -0.26946 -0.00179 0.05263 41 1PY -0.16398 0.07759 -0.24160 0.01689 -0.02020 42 1PZ 0.06209 0.02611 -0.14679 0.04503 -0.02514 43 1D 0 -0.04559 -0.01302 -0.01205 0.00825 -0.00666 44 1D+1 0.04292 0.02579 -0.00203 -0.00744 0.00661 45 1D-1 0.02213 -0.00053 0.02334 -0.00652 -0.00421 46 1D+2 0.03782 0.04199 -0.05626 -0.00152 0.00712 47 1D-2 0.05140 -0.00477 0.04214 -0.00734 0.00320 48 16 O 1S 0.46266 0.40690 -0.38589 -0.02776 0.07630 49 1PX -0.25084 -0.14059 0.09904 0.01003 -0.00910 50 1PY -0.04846 -0.00708 -0.02097 0.00250 -0.00684 51 1PZ -0.07100 -0.05437 0.01862 0.01521 -0.01369 52 17 O 1S 0.38057 -0.21621 0.61732 -0.07590 0.03555 53 1PX 0.12131 0.03941 0.10598 -0.01916 -0.03749 54 1PY 0.16578 -0.03557 0.17022 -0.03688 -0.03339 55 1PZ 0.08655 -0.05816 0.03301 0.02402 0.02382 56 18 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10425 57 19 H 1S 0.00530 -0.04991 -0.04145 -0.11962 0.14040 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77493 -0.74984 -0.71957 1 1 C 1S -0.25410 0.31610 -0.10311 0.12730 -0.23285 2 1PX 0.10198 0.13686 -0.08784 -0.03475 -0.00722 3 1PY 0.12112 0.02046 -0.09796 -0.09383 0.15078 4 1PZ 0.15129 0.15804 -0.14988 -0.04453 0.01532 5 2 C 1S -0.33715 -0.19088 0.25704 0.01044 0.12449 6 1PX -0.09981 0.10035 -0.00880 0.02741 -0.19028 7 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 8 1PZ -0.08858 0.09585 -0.09857 0.12719 -0.14076 9 3 C 1S 0.11435 -0.15249 -0.23523 -0.09437 0.19072 10 1PX -0.19106 -0.21738 -0.07345 -0.05182 0.08651 11 1PY 0.01445 0.05181 -0.27501 -0.00462 -0.16356 12 1PZ -0.09954 -0.09090 -0.11060 -0.01135 -0.00698 13 4 C 1S -0.13671 -0.13256 -0.22265 -0.01145 -0.20527 14 1PX 0.08552 -0.19026 0.12506 0.08284 -0.15208 15 1PY -0.14357 0.18820 0.25557 0.04206 -0.01522 16 1PZ 0.03763 -0.06495 0.12041 0.01187 -0.10742 17 5 C 1S 0.27440 -0.24968 0.27635 0.03107 -0.13714 18 1PX 0.11089 0.08294 0.11756 0.00699 0.19291 19 1PY -0.09731 -0.06291 0.14271 0.07556 -0.14519 20 1PZ 0.10493 0.08885 0.10133 -0.12689 0.12189 21 6 C 1S 0.29092 0.27487 -0.05403 -0.15733 0.20189 22 1PX 0.03890 0.05563 0.02952 -0.02268 0.10866 23 1PY 0.18132 -0.22783 0.22436 -0.04601 0.08966 24 1PZ 0.02149 0.06793 -0.00062 -0.07959 0.08433 25 7 H 1S 0.15699 0.17644 0.08392 0.07623 -0.19596 26 8 H 1S -0.12290 0.19086 -0.04565 0.08864 -0.18385 27 9 H 1S -0.14885 -0.08235 0.24118 -0.00372 0.06485 28 10 C 1S 0.36803 0.26029 0.17633 0.10771 -0.22134 29 1PX 0.01917 -0.08248 -0.11022 -0.07719 0.20028 30 1PY 0.00185 0.03998 -0.12433 -0.01253 -0.03570 31 1PZ 0.01034 -0.03102 -0.08885 -0.03640 0.08853 32 11 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 33 1PX -0.02456 -0.07424 0.01265 0.03135 -0.14371 34 1PY 0.02427 0.04528 0.17898 0.01042 0.16591 35 1PZ -0.00798 -0.03195 0.03870 0.00525 -0.06507 36 12 H 1S 0.11844 -0.10620 0.24489 0.03015 -0.06851 37 13 H 1S 0.15098 0.17475 -0.01386 -0.11612 0.17396 38 14 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 39 15 S 1S 0.03622 -0.02967 -0.05022 0.48304 0.18347 40 1PX -0.03574 0.03716 0.00149 -0.07598 -0.00605 41 1PY 0.00529 -0.05086 0.02055 0.04413 0.00632 42 1PZ 0.02398 -0.05017 0.04852 0.00858 -0.00181 43 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 44 1D+1 -0.00347 0.00693 -0.00345 -0.00858 0.00190 45 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 46 1D+2 -0.00693 -0.00903 -0.00031 -0.01231 0.00126 47 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 48 16 O 1S -0.07647 0.00481 0.03271 -0.46370 -0.18805 49 1PX -0.00414 0.01110 0.01140 -0.22391 -0.10931 50 1PY 0.00241 -0.01338 0.00990 -0.00802 -0.01130 51 1PZ 0.01258 -0.01124 0.02393 -0.05697 -0.02899 52 17 O 1S -0.03828 0.04951 0.10083 -0.46685 -0.17066 53 1PX 0.03846 0.07467 -0.06039 0.15655 0.00901 54 1PY 0.04798 0.00618 -0.09030 0.24144 0.09268 55 1PZ -0.03249 -0.03576 0.01855 0.06527 0.03344 56 18 H 1S -0.12580 0.20262 0.08859 -0.02819 0.20767 57 19 H 1S 0.16220 0.12232 0.18651 0.08044 -0.14875 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.05229 -0.06448 0.17656 0.04271 -0.02844 2 1PX -0.12414 -0.04554 -0.05892 0.27184 0.00268 3 1PY 0.30009 -0.15706 -0.19109 -0.01449 -0.09608 4 1PZ -0.18099 -0.22289 -0.01385 0.05136 -0.02306 5 2 C 1S -0.01957 0.09417 -0.12952 -0.10195 0.04282 6 1PX 0.13307 0.20468 0.04226 0.13312 -0.05158 7 1PY 0.20434 -0.23601 0.06870 0.13842 0.00169 8 1PZ 0.13768 -0.01695 0.23039 -0.21487 0.02396 9 3 C 1S -0.10338 -0.06979 0.18701 0.04984 -0.00995 10 1PX 0.12873 -0.01827 -0.19203 0.06254 0.10232 11 1PY 0.02654 0.31616 0.04823 0.01707 -0.00390 12 1PZ 0.08538 0.01135 -0.01174 -0.18023 0.00396 13 4 C 1S -0.09973 0.02622 -0.20390 -0.05264 0.00965 14 1PX 0.05170 -0.22613 0.00393 0.13461 0.01246 15 1PY -0.13608 -0.09894 -0.15459 -0.00273 0.00239 16 1PZ 0.01242 -0.17699 0.01700 -0.14172 -0.10039 17 5 C 1S -0.02102 0.01771 0.19868 -0.00613 -0.02198 18 1PX -0.04027 0.23094 0.13738 0.13690 0.08561 19 1PY -0.28385 -0.08676 0.15144 0.12905 0.05498 20 1PZ -0.06880 0.11495 0.11182 -0.24835 -0.05046 21 6 C 1S -0.03604 0.01078 -0.17101 -0.06858 -0.00834 22 1PX -0.21684 0.13290 -0.10666 0.15205 0.15644 23 1PY 0.05256 0.25674 0.10005 -0.18473 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0.00586 0.00424 0.01047 0.00126 44 1D+1 -0.00697 -0.00234 0.00041 0.00454 -0.00194 45 1D-1 -0.01288 -0.01428 0.01517 -0.03004 0.01071 46 1D+2 0.00108 0.00133 -0.01897 0.02441 -0.05890 47 1D-2 0.00368 -0.00880 0.00338 0.00577 0.03262 48 16 O 1S 0.05703 -0.07670 0.07433 -0.02907 0.33217 49 1PX 0.03925 -0.09258 0.09426 -0.14347 0.45377 50 1PY -0.01048 -0.00730 0.00001 0.10520 -0.06831 51 1PZ 0.05965 0.04845 0.02209 0.25005 0.28036 52 17 O 1S -0.02231 0.02100 0.01663 0.08216 -0.25921 53 1PX -0.04842 -0.04878 0.10748 -0.35974 0.10651 54 1PY 0.00069 -0.11718 0.04657 -0.12878 0.44955 55 1PZ 0.12385 0.10710 -0.06718 0.28539 0.21351 56 18 H 1S 0.18204 0.12999 0.15264 0.01077 0.02454 57 19 H 1S 0.09853 -0.15650 -0.23341 -0.02023 0.05794 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.00163 0.04563 0.04401 -0.04625 -0.00803 2 1PX 0.01795 -0.18596 -0.02097 -0.06423 -0.13067 3 1PY -0.16138 0.18998 0.10873 0.18231 -0.31302 4 1PZ 0.15013 -0.16344 -0.00465 -0.10081 -0.19555 5 2 C 1S 0.02773 0.05375 -0.02173 0.08925 -0.05843 6 1PX -0.11912 0.07942 0.02059 0.07235 0.14878 7 1PY 0.04983 0.35222 -0.11319 -0.08452 0.02909 8 1PZ -0.06481 0.27602 -0.00855 -0.00065 0.21460 9 3 C 1S 0.02459 0.02875 -0.07791 -0.00654 0.04392 10 1PX 0.28656 0.10851 -0.15762 -0.12181 -0.02602 11 1PY 0.06490 -0.10044 -0.03861 0.05881 0.11786 12 1PZ 0.11775 0.08714 -0.18281 -0.08095 0.07479 13 4 C 1S 0.01059 -0.04799 -0.03311 -0.04108 0.04610 14 1PX 0.12800 -0.17915 -0.06590 0.10305 -0.08194 15 1PY -0.27214 0.16227 0.21248 0.05924 -0.08444 16 1PZ -0.01757 -0.09125 -0.10243 0.04497 -0.01965 17 5 C 1S 0.03436 -0.06154 0.02827 -0.07223 -0.08707 18 1PX -0.07739 0.21603 0.10964 -0.07338 0.03753 19 1PY 0.09733 0.37088 -0.15699 0.03651 -0.28050 20 1PZ -0.03844 0.14271 0.00399 -0.05825 0.05397 21 6 C 1S -0.01957 -0.02957 0.03579 0.06214 0.00074 22 1PX 0.05706 0.10387 -0.16384 0.04345 0.13686 23 1PY -0.02882 -0.10247 0.04083 -0.09807 0.33611 24 1PZ 0.18681 0.13971 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0.00501 0.01031 0.00524 -0.00599 0.02156 45 1D-1 0.02484 0.00603 0.03025 0.00415 0.00904 46 1D+2 0.04149 0.01003 0.01766 0.00297 0.00735 47 1D-2 0.03842 0.02297 0.06940 0.02537 0.04158 48 16 O 1S 0.02657 -0.03038 0.11471 0.05548 -0.00250 49 1PX 0.01990 -0.06197 0.13243 0.08934 -0.07635 50 1PY 0.26604 0.11151 0.40077 0.11178 0.21150 51 1PZ -0.18396 -0.03837 -0.05301 -0.04797 0.08930 52 17 O 1S 0.06366 0.05252 0.02829 -0.03302 0.05501 53 1PX -0.22421 -0.07809 -0.23840 -0.07241 -0.09812 54 1PY 0.13539 0.00704 0.23938 0.11097 0.02672 55 1PZ -0.27247 -0.00748 -0.20857 0.00303 -0.00485 56 18 H 1S 0.18195 -0.07463 0.01982 -0.23974 -0.20813 57 19 H 1S 0.05180 0.04940 -0.01126 -0.33563 0.15498 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.01659 0.03308 -0.01372 -0.00820 -0.02314 2 1PX -0.16423 0.11146 0.03259 0.17042 0.08424 3 1PY 0.01766 -0.17158 -0.15100 0.14015 -0.12218 4 1PZ 0.17270 0.23347 -0.01236 0.07355 -0.00276 5 2 C 1S 0.01860 0.00833 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841805 Mulliken charges: 1 1 C -0.353728 2 C 0.122844 3 C -0.008055 4 C 0.099427 5 C -0.349618 6 C 0.003053 7 H 0.160330 8 H 0.172580 9 H 0.145130 10 C -0.327594 11 C -0.400744 12 H 0.171406 13 H 0.146573 14 H 0.161325 15 S 1.189863 16 O -0.628714 17 O -0.624172 18 H 0.161899 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181148 2 C 0.267974 3 C -0.008055 4 C 0.099427 5 C -0.178213 6 C 0.149625 10 C -0.009069 11 C -0.077520 15 S 1.189863 16 O -0.628714 17 O -0.624172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4733 Y= 0.3398 Z= 0.0833 Tot= 2.4980 N-N= 3.477638274191D+02 E-N=-6.237550436585D+02 KE=-3.449015830859D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170732 -0.928050 2 O -1.109373 -1.039657 3 O -1.070077 -0.910541 4 O -1.018440 -1.022801 5 O -0.994998 -1.003383 6 O -0.902407 -0.909157 7 O -0.850865 -0.862411 8 O -0.774927 -0.775802 9 O -0.749835 -0.639448 10 O -0.719569 -0.713594 11 O -0.636362 -0.628321 12 O -0.612130 -0.580055 13 O -0.603503 -0.608350 14 O -0.586171 -0.493920 15 O -0.547632 -0.401868 16 O -0.543868 -0.468389 17 O -0.528234 -0.520688 18 O -0.521178 -0.435084 19 O -0.514941 -0.520542 20 O -0.494124 -0.478171 21 O -0.473589 -0.384954 22 O -0.457195 -0.441316 23 O -0.444289 -0.383730 24 O -0.437599 -0.394233 25 O -0.426619 -0.333404 26 O -0.405899 -0.387220 27 O -0.375555 -0.363646 28 O -0.350528 -0.278935 29 O -0.314147 -0.337409 30 V -0.032867 -0.297183 31 V -0.015012 -0.161497 32 V 0.014976 -0.156399 33 V 0.024353 -0.268686 34 V 0.047546 -0.207637 35 V 0.079106 -0.202488 36 V 0.097067 -0.079959 37 V 0.130775 -0.220408 38 V 0.134644 -0.223523 39 V 0.148238 -0.239213 40 V 0.163230 -0.183420 41 V 0.169326 -0.213325 42 V 0.184614 -0.243098 43 V 0.193203 -0.210278 44 V 0.202716 -0.185517 45 V 0.207491 -0.241324 46 V 0.209037 -0.240920 47 V 0.211126 -0.227798 48 V 0.215961 -0.239397 49 V 0.219392 -0.240667 50 V 0.221907 -0.234894 51 V 0.226223 -0.247095 52 V 0.233673 -0.249046 53 V 0.269974 -0.070486 54 V 0.280102 -0.125986 55 V 0.285789 -0.105897 56 V 0.291397 -0.109245 57 V 0.322462 -0.042691 Total kinetic energy from orbitals=-3.449015830859D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|KSG115|14-Dec-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,0.0968513744,-1.61914 16818,1.1650436458|C,-0.6859523327,-1.5501481333,0.0202871053|C,-1.555 337403,-0.3632661095,-0.2060326267|C,-1.0481276398,0.9143548293,0.3635 84058|C,0.1958828468,0.8013924492,1.1532954473|C,0.5458607525,-0.40849 24627,1.7366041843|H,-3.3957132666,0.3420119245,-1.0304183387|H,0.4789 303159,-2.5681969995,1.5276489264|H,-0.8869290172,-2.4381126646,-0.581 8769385|C,-2.7165699834,-0.4825580917,-0.8637244394|C,-1.6628168798,2. 0939898789,0.1904956058|H,0.6133471843,1.7330165929,1.5401137236|H,1.2 668730368,-0.4388045231,2.5561243194|H,-1.3022630501,3.0195779817,0.61 25665509|S,1.4165798076,0.3770832369,-0.754996897|O,2.7716657676,0.475 2984882,-0.3099330481|O,0.6698201027,-0.8219988672,-1.1671185986|H,-2. 5744571779,2.216614779,-0.374097915|H,-3.072334438,-1.4143446272,-1.28 01407647||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.318e- 009|RMSF=1.259e-005|Dipole=-0.9726687,0.1392244,0.0196283|PG=C01 [X(C8 H8O2S1)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:13:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\extra product TS berny pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0968513744,-1.6191416818,1.1650436458 C,0,-0.6859523327,-1.5501481333,0.0202871053 C,0,-1.555337403,-0.3632661095,-0.2060326267 C,0,-1.0481276398,0.9143548293,0.363584058 C,0,0.1958828468,0.8013924492,1.1532954473 C,0,0.5458607525,-0.4084924627,1.7366041843 H,0,-3.3957132666,0.3420119245,-1.0304183387 H,0,0.4789303159,-2.5681969995,1.5276489264 H,0,-0.8869290172,-2.4381126646,-0.5818769385 C,0,-2.7165699834,-0.4825580917,-0.8637244394 C,0,-1.6628168798,2.0939898789,0.1904956058 H,0,0.6133471843,1.7330165929,1.5401137236 H,0,1.2668730368,-0.4388045231,2.5561243194 H,0,-1.3022630501,3.0195779817,0.6125665509 S,0,1.4165798076,0.3770832369,-0.754996897 O,0,2.7716657676,0.4752984882,-0.3099330481 O,0,0.6698201027,-0.8219988672,-1.1671185986 H,0,-2.5744571779,2.216614779,-0.374097915 H,0,-3.072334438,-1.4143446272,-1.2801407647 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0583 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1519 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1644 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.211 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.413 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2082 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.9056 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5184 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2988 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.6523 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0409 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2062 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3321 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.461 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2286 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.4877 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9028 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8052 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3362 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4032 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.517 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.4456 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4102 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.6746 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.6215 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 119.2182 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3284 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.0499 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 65.9677 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 159.7249 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.8967 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -104.979 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2344 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.0554 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.2739 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.016 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6253 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.3875 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -165.1087 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 15.8785 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -68.4318 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 112.5554 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -51.4388 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 68.5958 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -173.9566 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.1723 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 176.1188 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 174.8028 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -4.9062 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.2708 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.5514 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.6521 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.5257 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6618 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 177.1076 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.0531 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -3.1775 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.2687 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,18) 0.0303 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -0.4226 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,18) -179.661 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.8892 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -160.9044 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.5877 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -2.3813 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) 106.3531 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096851 -1.619142 1.165044 2 6 0 -0.685952 -1.550148 0.020287 3 6 0 -1.555337 -0.363266 -0.206033 4 6 0 -1.048128 0.914355 0.363584 5 6 0 0.195883 0.801392 1.153295 6 6 0 0.545861 -0.408492 1.736604 7 1 0 -3.395713 0.342012 -1.030418 8 1 0 0.478930 -2.568197 1.527649 9 1 0 -0.886929 -2.438113 -0.581877 10 6 0 -2.716570 -0.482558 -0.863724 11 6 0 -1.662817 2.093990 0.190496 12 1 0 0.613347 1.733017 1.540114 13 1 0 1.266873 -0.438805 2.556124 14 1 0 -1.302263 3.019578 0.612567 15 16 0 1.416580 0.377083 -0.754997 16 8 0 2.771666 0.475298 -0.309933 17 8 0 0.669820 -0.821999 -1.167119 18 1 0 -2.574457 2.216615 -0.374098 19 1 0 -3.072334 -1.414345 -1.280141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388528 0.000000 3 C 2.487328 1.488536 0.000000 4 C 2.893427 2.514518 1.487965 0.000000 5 C 2.422588 2.755192 2.504191 1.477825 0.000000 6 C 1.412077 2.401351 2.861978 2.485137 1.388004 7 H 4.567733 3.468005 2.136355 2.789620 4.228380 8 H 1.085437 2.159980 3.464912 3.976823 3.402115 9 H 2.165703 1.091547 2.212016 3.486964 3.831148 10 C 3.650077 2.458584 1.339869 2.498270 3.768193 11 C 4.222976 3.776636 2.491364 1.341395 2.460194 12 H 3.412391 3.844115 3.485200 2.194294 1.091709 13 H 2.167314 3.388079 3.949695 3.463741 2.157090 14 H 4.876523 4.648982 3.489668 2.135074 2.730783 15 S 3.068086 2.955660 3.111554 2.759469 2.304717 16 O 3.703629 4.020771 4.408735 3.903488 2.980274 17 O 2.530358 1.943773 2.466870 2.882589 2.871295 18 H 4.921166 4.232079 2.778963 2.137694 3.465627 19 H 4.008068 2.721098 2.135358 3.496010 4.638140 6 7 8 9 10 6 C 0.000000 7 H 4.873980 0.000000 8 H 2.170821 5.479588 0.000000 9 H 3.398176 3.771509 2.516464 0.000000 10 C 4.172607 1.081174 4.503307 2.692809 0.000000 11 C 3.678468 2.750089 5.301985 4.662458 2.976638 12 H 2.151563 4.961360 4.303331 4.914468 4.666429 13 H 1.091966 5.934027 2.492575 4.299203 5.250247 14 H 4.053479 3.775088 5.935761 5.602284 4.055201 15 S 2.753790 4.820296 3.842439 3.641628 4.223000 16 O 3.150176 6.210751 4.230391 4.684787 5.598652 17 O 2.935636 4.231096 3.216740 2.319008 3.416856 18 H 4.591583 2.149268 5.986171 4.955543 2.746901 19 H 4.817035 1.803254 4.671888 2.512304 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670710 0.000000 13 H 4.538098 2.485192 0.000000 14 H 1.079285 2.486995 4.726340 0.000000 15 S 3.650261 2.784110 3.413445 4.030523 0.000000 16 O 4.747128 3.108515 3.363669 4.890936 1.429680 17 O 3.973324 3.722956 3.790231 4.670557 1.471493 18 H 1.079301 3.749689 5.513009 1.799093 4.411047 19 H 4.056836 5.607492 5.873443 5.135676 4.861619 16 17 18 19 16 O 0.000000 17 O 2.614479 0.000000 18 H 5.622929 4.515240 0.000000 19 H 6.218070 3.790431 3.775270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121513 -1.598504 1.186281 2 6 0 -0.679774 -1.554083 0.053155 3 6 0 -1.560076 -0.376546 -0.179691 4 6 0 -1.051924 0.913787 0.359625 5 6 0 0.205145 0.822013 1.131195 6 6 0 0.571925 -0.375447 1.729625 7 1 0 -3.417693 0.303262 -0.986619 8 1 0 0.515249 -2.538814 1.559056 9 1 0 -0.884701 -2.453551 -0.530314 10 6 0 -2.730827 -0.514200 -0.816594 11 6 0 -1.676677 2.086530 0.176052 12 1 0 0.622837 1.762697 1.495166 13 1 0 1.306026 -0.387207 2.537924 14 1 0 -1.315290 3.021449 0.576279 15 16 0 1.398049 0.371995 -0.788749 16 8 0 2.759383 0.486051 -0.367148 17 8 0 0.652388 -0.838518 -1.168141 18 1 0 -2.597913 2.193866 -0.375939 19 1 0 -3.087296 -1.455190 -1.211138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589966 0.9421887 0.8589611 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.229625851908 -3.020734541122 2.241745634138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.284587503805 -2.936790345148 0.100447544855 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 -2.948116763186 -0.711569378840 -0.339567407737 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 -1.987848070683 1.726807009847 0.679591895948 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.387668558394 1.553379434393 2.137648904508 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 1.080780689832 -0.709491561733 3.268517465750 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 -6.458504189505 0.573081537792 -1.864439799025 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 0.973678730055 -4.797663944924 2.946188008746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.671843093781 -4.636539941840 -1.002147558322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.160514246082 -0.971697475516 -1.543139450464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.168459919982 3.942970164240 0.332689743388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.176991784795 3.331015456236 2.825453762579 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.468031009183 -0.731714898898 4.795981871357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.485537638346 5.709711813994 1.089008747398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 2.641930015561 0.702969220501 -1.490518812135 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.214478388479 0.918502729695 -0.693808804737 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.232834058314 -1.584569249558 -2.207467469193 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.909343865247 4.145805536464 -0.710421610133 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.834144138854 -2.749910764677 -2.288718219314 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7638274191 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\extra product TS berny 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) = 0.644064737008E-02 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77493 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.10126 -0.27313 -0.14396 0.35307 0.16301 2 1PX 0.00171 0.03621 0.02180 0.02676 -0.07560 3 1PY 0.04800 -0.09256 -0.04753 0.08848 -0.04915 4 1PZ -0.02356 0.05760 0.00837 0.00738 -0.09753 5 2 C 1S 0.08927 -0.31017 -0.14152 0.10925 0.37114 6 1PX 0.02674 -0.01370 0.03191 0.12449 -0.05109 7 1PY 0.03928 -0.09045 -0.02803 -0.04168 0.01023 8 1PZ 0.01722 -0.04569 -0.04839 0.11697 -0.00381 9 3 C 1S 0.07719 -0.33118 -0.20271 -0.31864 0.28880 10 1PX 0.03659 -0.05968 0.00521 0.13756 -0.07027 11 1PY 0.00483 -0.00401 -0.01204 -0.08995 -0.19272 12 1PZ 0.01454 -0.03319 -0.02213 0.06774 -0.07194 13 4 C 1S 0.09593 -0.31220 -0.20568 -0.29255 -0.33513 14 1PX 0.03573 -0.02285 0.00694 0.14016 -0.05899 15 1PY -0.02633 0.06632 0.01796 -0.06303 -0.17932 16 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 17 5 C 1S 0.14410 -0.26348 -0.17422 0.14110 -0.34804 18 1PX 0.01458 0.06249 0.03113 0.09308 0.05650 19 1PY -0.04765 0.08563 0.03547 -0.13501 -0.03352 20 1PZ -0.03496 0.02211 -0.00343 0.08532 0.01380 21 6 C 1S 0.13054 -0.26552 -0.16743 0.38710 -0.13397 22 1PX -0.01134 0.06622 0.03451 -0.02425 0.00240 23 1PY 0.01379 0.00094 -0.01110 -0.04451 -0.13037 24 1PZ -0.05637 0.08341 0.03585 -0.05444 0.00744 25 7 H 1S 0.00558 -0.05133 -0.04642 -0.15121 0.08966 26 8 H 1S 0.02616 -0.07595 -0.04268 0.13012 0.06589 27 9 H 1S 0.02158 -0.09744 -0.04472 0.02223 0.17207 28 10 C 1S 0.01832 -0.14982 -0.12289 -0.34722 0.30606 29 1PX 0.01551 -0.07821 -0.04867 -0.08865 0.09072 30 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 31 1PZ 0.00751 -0.04283 -0.03231 -0.05186 0.03915 32 11 C 1S 0.02725 -0.13590 -0.11834 -0.31355 -0.33671 33 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 34 1PY -0.01846 0.07561 0.05402 0.10385 0.07288 35 1PZ 0.00299 -0.00849 -0.00912 0.00722 -0.03916 36 12 H 1S 0.04681 -0.07392 -0.06399 0.03670 -0.16197 37 13 H 1S 0.03845 -0.07349 -0.05424 0.14774 -0.05679 38 14 H 1S 0.00969 -0.04320 -0.04043 -0.10476 -0.14794 39 15 S 1S 0.60943 0.10626 0.10003 -0.04458 -0.02021 40 1PX 0.12714 0.26910 -0.26946 -0.00179 0.05263 41 1PY -0.16398 0.07759 -0.24160 0.01689 -0.02020 42 1PZ 0.06209 0.02611 -0.14679 0.04503 -0.02514 43 1D 0 -0.04559 -0.01302 -0.01205 0.00825 -0.00666 44 1D+1 0.04292 0.02579 -0.00203 -0.00744 0.00661 45 1D-1 0.02213 -0.00053 0.02334 -0.00652 -0.00421 46 1D+2 0.03782 0.04199 -0.05626 -0.00152 0.00712 47 1D-2 0.05140 -0.00477 0.04214 -0.00734 0.00320 48 16 O 1S 0.46266 0.40690 -0.38589 -0.02776 0.07630 49 1PX -0.25084 -0.14059 0.09904 0.01003 -0.00910 50 1PY -0.04846 -0.00708 -0.02097 0.00250 -0.00684 51 1PZ -0.07100 -0.05437 0.01862 0.01521 -0.01369 52 17 O 1S 0.38057 -0.21621 0.61732 -0.07590 0.03555 53 1PX 0.12131 0.03941 0.10598 -0.01916 -0.03749 54 1PY 0.16578 -0.03557 0.17022 -0.03688 -0.03339 55 1PZ 0.08655 -0.05816 0.03301 0.02402 0.02382 56 18 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10425 57 19 H 1S 0.00530 -0.04991 -0.04145 -0.11962 0.14040 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77493 -0.74984 -0.71957 1 1 C 1S -0.25410 0.31610 -0.10311 0.12730 -0.23285 2 1PX 0.10198 0.13686 -0.08784 -0.03475 -0.00722 3 1PY 0.12112 0.02046 -0.09796 -0.09383 0.15078 4 1PZ 0.15129 0.15804 -0.14988 -0.04453 0.01532 5 2 C 1S -0.33715 -0.19088 0.25704 0.01044 0.12449 6 1PX -0.09981 0.10035 -0.00880 0.02741 -0.19028 7 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 8 1PZ -0.08858 0.09585 -0.09857 0.12719 -0.14076 9 3 C 1S 0.11435 -0.15249 -0.23523 -0.09437 0.19072 10 1PX -0.19106 -0.21738 -0.07345 -0.05182 0.08651 11 1PY 0.01445 0.05181 -0.27501 -0.00462 -0.16356 12 1PZ -0.09954 -0.09090 -0.11060 -0.01135 -0.00698 13 4 C 1S -0.13671 -0.13256 -0.22265 -0.01145 -0.20527 14 1PX 0.08552 -0.19026 0.12506 0.08284 -0.15208 15 1PY -0.14357 0.18820 0.25557 0.04206 -0.01522 16 1PZ 0.03763 -0.06495 0.12041 0.01187 -0.10742 17 5 C 1S 0.27440 -0.24968 0.27635 0.03107 -0.13714 18 1PX 0.11089 0.08294 0.11756 0.00699 0.19291 19 1PY -0.09731 -0.06291 0.14271 0.07556 -0.14519 20 1PZ 0.10493 0.08885 0.10133 -0.12689 0.12189 21 6 C 1S 0.29092 0.27487 -0.05403 -0.15733 0.20189 22 1PX 0.03890 0.05563 0.02952 -0.02268 0.10866 23 1PY 0.18132 -0.22783 0.22436 -0.04601 0.08966 24 1PZ 0.02149 0.06793 -0.00062 -0.07959 0.08433 25 7 H 1S 0.15699 0.17644 0.08392 0.07623 -0.19596 26 8 H 1S -0.12290 0.19086 -0.04565 0.08864 -0.18385 27 9 H 1S -0.14885 -0.08235 0.24118 -0.00372 0.06485 28 10 C 1S 0.36803 0.26029 0.17633 0.10771 -0.22134 29 1PX 0.01917 -0.08248 -0.11022 -0.07719 0.20028 30 1PY 0.00185 0.03998 -0.12433 -0.01253 -0.03570 31 1PZ 0.01034 -0.03102 -0.08885 -0.03640 0.08853 32 11 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 33 1PX -0.02456 -0.07424 0.01265 0.03135 -0.14371 34 1PY 0.02427 0.04528 0.17898 0.01042 0.16591 35 1PZ -0.00798 -0.03195 0.03870 0.00525 -0.06507 36 12 H 1S 0.11844 -0.10620 0.24489 0.03015 -0.06851 37 13 H 1S 0.15098 0.17475 -0.01386 -0.11612 0.17396 38 14 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 39 15 S 1S 0.03622 -0.02967 -0.05022 0.48304 0.18347 40 1PX -0.03574 0.03716 0.00149 -0.07598 -0.00605 41 1PY 0.00529 -0.05086 0.02055 0.04413 0.00632 42 1PZ 0.02398 -0.05017 0.04852 0.00858 -0.00181 43 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 44 1D+1 -0.00347 0.00693 -0.00345 -0.00858 0.00190 45 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 46 1D+2 -0.00693 -0.00903 -0.00031 -0.01231 0.00126 47 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 48 16 O 1S -0.07647 0.00481 0.03271 -0.46370 -0.18805 49 1PX -0.00414 0.01110 0.01140 -0.22391 -0.10931 50 1PY 0.00241 -0.01338 0.00990 -0.00802 -0.01130 51 1PZ 0.01258 -0.01124 0.02393 -0.05697 -0.02899 52 17 O 1S -0.03828 0.04951 0.10083 -0.46685 -0.17066 53 1PX 0.03846 0.07467 -0.06039 0.15655 0.00901 54 1PY 0.04798 0.00618 -0.09030 0.24144 0.09268 55 1PZ -0.03249 -0.03576 0.01855 0.06527 0.03344 56 18 H 1S -0.12580 0.20262 0.08859 -0.02819 0.20767 57 19 H 1S 0.16220 0.12232 0.18651 0.08044 -0.14875 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.05229 -0.06448 0.17656 0.04271 -0.02844 2 1PX -0.12414 -0.04554 -0.05892 0.27184 0.00268 3 1PY 0.30009 -0.15706 -0.19109 -0.01449 -0.09608 4 1PZ -0.18099 -0.22289 -0.01385 0.05136 -0.02306 5 2 C 1S -0.01957 0.09417 -0.12952 -0.10195 0.04282 6 1PX 0.13307 0.20468 0.04226 0.13312 -0.05158 7 1PY 0.20434 -0.23601 0.06870 0.13842 0.00169 8 1PZ 0.13768 -0.01695 0.23039 -0.21487 0.02396 9 3 C 1S -0.10338 -0.06979 0.18701 0.04984 -0.00995 10 1PX 0.12873 -0.01827 -0.19203 0.06254 0.10232 11 1PY 0.02654 0.31616 0.04823 0.01707 -0.00390 12 1PZ 0.08538 0.01135 -0.01174 -0.18023 0.00396 13 4 C 1S -0.09973 0.02622 -0.20390 -0.05264 0.00965 14 1PX 0.05170 -0.22613 0.00393 0.13461 0.01246 15 1PY -0.13608 -0.09894 -0.15459 -0.00273 0.00239 16 1PZ 0.01242 -0.17699 0.01700 -0.14172 -0.10039 17 5 C 1S -0.02102 0.01771 0.19868 -0.00613 -0.02198 18 1PX -0.04027 0.23094 0.13738 0.13690 0.08561 19 1PY -0.28385 -0.08676 0.15144 0.12905 0.05498 20 1PZ -0.06880 0.11495 0.11182 -0.24835 -0.05046 21 6 C 1S -0.03604 0.01078 -0.17101 -0.06858 -0.00834 22 1PX -0.21684 0.13290 -0.10666 0.15205 0.15644 23 1PY 0.05256 0.25674 0.10005 -0.18473 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0.00586 0.00424 0.01047 0.00126 44 1D+1 -0.00697 -0.00234 0.00041 0.00454 -0.00194 45 1D-1 -0.01288 -0.01428 0.01517 -0.03004 0.01071 46 1D+2 0.00108 0.00133 -0.01897 0.02441 -0.05890 47 1D-2 0.00368 -0.00880 0.00338 0.00577 0.03262 48 16 O 1S 0.05703 -0.07670 0.07433 -0.02907 0.33217 49 1PX 0.03925 -0.09258 0.09426 -0.14347 0.45377 50 1PY -0.01048 -0.00730 0.00001 0.10520 -0.06831 51 1PZ 0.05965 0.04845 0.02209 0.25005 0.28036 52 17 O 1S -0.02231 0.02100 0.01663 0.08216 -0.25921 53 1PX -0.04842 -0.04878 0.10748 -0.35974 0.10651 54 1PY 0.00069 -0.11718 0.04657 -0.12878 0.44955 55 1PZ 0.12385 0.10710 -0.06718 0.28539 0.21351 56 18 H 1S 0.18204 0.12999 0.15264 0.01077 0.02454 57 19 H 1S 0.09853 -0.15650 -0.23341 -0.02023 0.05794 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.00163 0.04563 0.04401 -0.04625 -0.00803 2 1PX 0.01795 -0.18596 -0.02097 -0.06423 -0.13067 3 1PY -0.16138 0.18998 0.10873 0.18231 -0.31302 4 1PZ 0.15013 -0.16344 -0.00465 -0.10081 -0.19555 5 2 C 1S 0.02773 0.05375 -0.02173 0.08925 -0.05843 6 1PX -0.11912 0.07942 0.02059 0.07235 0.14878 7 1PY 0.04983 0.35222 -0.11319 -0.08452 0.02909 8 1PZ -0.06481 0.27602 -0.00855 -0.00065 0.21460 9 3 C 1S 0.02459 0.02875 -0.07791 -0.00654 0.04392 10 1PX 0.28656 0.10851 -0.15762 -0.12181 -0.02602 11 1PY 0.06490 -0.10044 -0.03861 0.05881 0.11786 12 1PZ 0.11775 0.08714 -0.18281 -0.08095 0.07479 13 4 C 1S 0.01059 -0.04799 -0.03311 -0.04108 0.04610 14 1PX 0.12800 -0.17915 -0.06590 0.10305 -0.08194 15 1PY -0.27214 0.16227 0.21248 0.05924 -0.08444 16 1PZ -0.01757 -0.09125 -0.10243 0.04497 -0.01965 17 5 C 1S 0.03436 -0.06154 0.02827 -0.07223 -0.08707 18 1PX -0.07739 0.21603 0.10964 -0.07338 0.03753 19 1PY 0.09733 0.37088 -0.15699 0.03651 -0.28050 20 1PZ -0.03844 0.14271 0.00399 -0.05825 0.05397 21 6 C 1S -0.01957 -0.02957 0.03579 0.06214 0.00074 22 1PX 0.05706 0.10387 -0.16384 0.04345 0.13686 23 1PY -0.02882 -0.10247 0.04083 -0.09807 0.33611 24 1PZ 0.18681 0.13971 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0.00501 0.01031 0.00524 -0.00599 0.02156 45 1D-1 0.02484 0.00603 0.03025 0.00415 0.00904 46 1D+2 0.04149 0.01003 0.01766 0.00297 0.00735 47 1D-2 0.03842 0.02297 0.06940 0.02537 0.04158 48 16 O 1S 0.02657 -0.03038 0.11471 0.05548 -0.00250 49 1PX 0.01990 -0.06197 0.13243 0.08934 -0.07635 50 1PY 0.26604 0.11151 0.40077 0.11178 0.21150 51 1PZ -0.18396 -0.03837 -0.05301 -0.04797 0.08930 52 17 O 1S 0.06366 0.05252 0.02829 -0.03302 0.05501 53 1PX -0.22421 -0.07809 -0.23840 -0.07241 -0.09812 54 1PY 0.13539 0.00704 0.23938 0.11097 0.02672 55 1PZ -0.27247 -0.00748 -0.20857 0.00303 -0.00485 56 18 H 1S 0.18195 -0.07463 0.01982 -0.23974 -0.20813 57 19 H 1S 0.05180 0.04940 -0.01126 -0.33563 0.15498 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.01659 0.03308 -0.01372 -0.00820 -0.02314 2 1PX -0.16423 0.11146 0.03259 0.17042 0.08424 3 1PY 0.01766 -0.17158 -0.15100 0.14015 -0.12218 4 1PZ 0.17270 0.23347 -0.01236 0.07355 -0.00276 5 2 C 1S 0.01860 0.00833 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841805 Mulliken charges: 1 1 C -0.353728 2 C 0.122844 3 C -0.008055 4 C 0.099427 5 C -0.349618 6 C 0.003053 7 H 0.160330 8 H 0.172580 9 H 0.145130 10 C -0.327594 11 C -0.400744 12 H 0.171406 13 H 0.146573 14 H 0.161325 15 S 1.189863 16 O -0.628714 17 O -0.624172 18 H 0.161899 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181148 2 C 0.267974 3 C -0.008055 4 C 0.099427 5 C -0.178213 6 C 0.149625 10 C -0.009069 11 C -0.077520 15 S 1.189863 16 O -0.628714 17 O -0.624172 APT charges: 1 1 C -0.744405 2 C 0.338986 3 C -0.023504 4 C 0.219095 5 C -0.612204 6 C 0.309325 7 H 0.166717 8 H 0.217041 9 H 0.145198 10 C -0.397949 11 C -0.519244 12 H 0.185958 13 H 0.163270 14 H 0.218233 15 S 1.275763 16 O -0.762098 17 O -0.566432 18 H 0.170384 19 H 0.215838 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527364 2 C 0.484184 3 C -0.023504 4 C 0.219095 5 C -0.426246 6 C 0.472595 10 C -0.015395 11 C -0.130626 15 S 1.275763 16 O -0.762098 17 O -0.566432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4733 Y= 0.3398 Z= 0.0833 Tot= 2.4980 N-N= 3.477638274191D+02 E-N=-6.237550436589D+02 KE=-3.449015831026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170732 -0.928050 2 O -1.109373 -1.039657 3 O -1.070077 -0.910541 4 O -1.018440 -1.022801 5 O -0.994998 -1.003383 6 O -0.902407 -0.909157 7 O -0.850865 -0.862411 8 O -0.774927 -0.775802 9 O -0.749835 -0.639448 10 O -0.719569 -0.713594 11 O -0.636362 -0.628321 12 O -0.612130 -0.580055 13 O -0.603503 -0.608350 14 O -0.586171 -0.493920 15 O -0.547632 -0.401868 16 O -0.543868 -0.468389 17 O -0.528234 -0.520688 18 O -0.521178 -0.435084 19 O -0.514941 -0.520542 20 O -0.494124 -0.478171 21 O -0.473589 -0.384954 22 O -0.457195 -0.441316 23 O -0.444289 -0.383730 24 O -0.437599 -0.394233 25 O -0.426619 -0.333404 26 O -0.405899 -0.387220 27 O -0.375555 -0.363646 28 O -0.350528 -0.278935 29 O -0.314147 -0.337409 30 V -0.032867 -0.297183 31 V -0.015012 -0.161497 32 V 0.014976 -0.156399 33 V 0.024353 -0.268686 34 V 0.047546 -0.207637 35 V 0.079106 -0.202488 36 V 0.097067 -0.079959 37 V 0.130775 -0.220408 38 V 0.134644 -0.223523 39 V 0.148238 -0.239213 40 V 0.163230 -0.183420 41 V 0.169326 -0.213325 42 V 0.184614 -0.243098 43 V 0.193203 -0.210278 44 V 0.202716 -0.185517 45 V 0.207491 -0.241324 46 V 0.209037 -0.240920 47 V 0.211126 -0.227798 48 V 0.215961 -0.239397 49 V 0.219392 -0.240667 50 V 0.221907 -0.234894 51 V 0.226223 -0.247095 52 V 0.233673 -0.249046 53 V 0.269974 -0.070486 54 V 0.280102 -0.125986 55 V 0.285789 -0.105897 56 V 0.291397 -0.109245 57 V 0.322462 -0.042691 Total kinetic energy from orbitals=-3.449015831026D+01 Exact polarizability: 120.751 11.413 119.322 18.425 3.485 76.843 Approx polarizability: 95.261 15.576 98.087 20.913 3.371 65.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.5464 -2.2092 -1.5425 -0.5467 0.1858 0.2581 Low frequencies --- 0.5551 57.3858 91.8937 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2378199 41.3854572 34.3994521 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.5464 57.3858 91.8937 Red. masses -- 9.1966 3.7856 7.4140 Frc consts -- 1.1146 0.0073 0.0369 IR Inten -- 35.5269 0.1063 6.8376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 5 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 7 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 8 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 11 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 12 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 13 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 14 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 15 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 16 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 17 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 18 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 19 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7973 175.8260 223.0774 Red. masses -- 6.3129 10.7343 5.6745 Frc consts -- 0.0791 0.1955 0.1664 IR Inten -- 4.2282 6.3261 16.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 2 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 3 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 4 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 5 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 6 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 7 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 8 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 9 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 10 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 11 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 12 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.07 0.35 13 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 14 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 15 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 16 8 -0.09 -0.22 -0.04 0.34 -0.12 -0.55 -0.06 -0.06 -0.05 17 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 18 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 19 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7831 307.3461 329.3013 Red. masses -- 4.4657 12.7283 2.6942 Frc consts -- 0.1803 0.7084 0.1721 IR Inten -- 0.1904 57.4203 7.4807 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 4 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.07 -0.04 0.01 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 6 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 7 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 8 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 12 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 13 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 14 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 15 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 16 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 18 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 19 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.36 -0.03 10 11 12 A A A Frequencies -- 340.2057 402.0550 429.1342 Red. masses -- 11.7709 2.5725 3.0362 Frc consts -- 0.8027 0.2450 0.3294 IR Inten -- 82.0709 0.1828 7.8799 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 2 6 -0.01 -0.08 0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 3 6 0.16 0.00 -0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 4 6 0.15 0.03 -0.21 0.04 0.12 0.08 -0.11 -0.04 0.19 5 6 0.13 0.06 -0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 6 6 -0.03 0.09 0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 7 1 0.12 0.13 0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 8 1 0.04 0.10 0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 9 1 -0.02 -0.11 0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 6 0.02 0.05 0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 -0.03 -0.03 0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 12 1 0.12 0.09 -0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 13 1 -0.17 0.11 0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 14 1 -0.13 -0.04 0.19 -0.35 0.13 -0.16 0.27 0.09 -0.50 15 16 -0.19 -0.09 0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 16 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 17 8 0.13 0.00 -0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 18 1 -0.09 -0.06 0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 19 1 -0.19 0.04 0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9091 492.4407 550.1944 Red. masses -- 2.7986 3.6324 3.5555 Frc consts -- 0.3412 0.5190 0.6341 IR Inten -- 7.2996 3.6384 2.4829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 8 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 10 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 12 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 13 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 14 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 -0.26 0.01 0.26 15 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 18 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 16 17 18 A A A Frequencies -- 599.2501 604.6204 721.5864 Red. masses -- 1.1493 1.4052 3.4749 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5139 4.0058 4.1259 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 2 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 3 6 0.01 0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 4 6 -0.02 0.00 0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 5 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 6 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 7 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 8 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 9 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 10 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 11 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 12 1 0.12 0.00 -0.14 -0.09 -0.06 0.08 -0.23 0.03 0.33 13 1 -0.09 0.02 0.07 0.01 0.02 0.06 0.04 0.00 -0.10 14 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 18 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 19 1 0.18 0.06 -0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7390 824.2780 840.9477 Red. masses -- 1.3367 5.2224 3.0405 Frc consts -- 0.4838 2.0906 1.2669 IR Inten -- 115.6803 0.1230 1.2014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 8 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 13 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 14 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 15 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5432 920.2323 945.9350 Red. masses -- 2.6209 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6639 4.4280 7.6737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 4 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 5 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 7 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 8 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 9 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 11 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 13 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 14 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 15 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 17 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 18 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 19 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0932 981.7913 988.0792 Red. masses -- 1.5577 1.6255 1.5649 Frc consts -- 0.8285 0.9232 0.9001 IR Inten -- 3.4851 13.3982 44.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 8 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 13 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 14 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 15 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 16 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0089 1039.1570 1137.3148 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1346 115.9468 13.2742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 3 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 4 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 8 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 9 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 10 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 11 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 12 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 13 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 14 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 19 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7200 1160.5604 1182.5682 Red. masses -- 1.4847 11.1902 1.0783 Frc consts -- 1.1503 8.8802 0.8885 IR Inten -- 40.8816 200.9978 2.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 7 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 8 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 13 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 14 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 15 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 19 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5189 1305.5602 1328.9138 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3004 15.3237 17.5556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 -0.04 0.01 2 6 0.01 0.03 0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 3 6 0.03 -0.12 -0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 4 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 5 6 0.02 0.02 0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 6 6 0.01 0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 7 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 8 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 9 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 10 6 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 11 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 12 1 0.47 -0.33 0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 13 1 0.01 0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 14 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 19 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 37 38 39 A A A Frequencies -- 1344.2650 1371.2714 1435.2616 Red. masses -- 1.3859 2.4111 4.2107 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1374 31.9730 6.5323 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 8 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 9 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 11 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 13 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 14 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 19 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9896 1604.9409 1763.8557 Red. masses -- 10.2214 8.7251 9.9427 Frc consts -- 13.5499 13.2415 18.2256 IR Inten -- 258.5989 48.7900 7.7252 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 8 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 9 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 10 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 11 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 13 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 14 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 15 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 19 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.07 0.09 0.05 43 44 45 A A A Frequencies -- 1768.2045 2723.4183 2729.5728 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0075 37.1029 41.5836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 8 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 13 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 14 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 19 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1298 2739.2878 2750.1059 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5455 34.8889 135.0941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 8 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 13 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 14 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2529 2780.2991 2790.1348 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4976 217.5219 151.8261 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 8 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 9 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 10 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 12 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 13 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 14 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 19 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.630001915.477352101.07433 X 0.99861 -0.02359 0.04718 Y 0.02258 0.99950 0.02197 Z -0.04767 -0.02087 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55900 0.94219 0.85896 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.9 (Joules/Mol) 82.43305 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.21 209.77 252.97 320.96 (Kelvin) 376.65 442.20 473.79 489.48 578.47 617.43 654.51 708.51 791.61 862.19 869.91 1038.20 1127.62 1185.95 1209.93 1242.44 1324.01 1360.99 1366.97 1412.58 1421.62 1476.20 1495.11 1636.34 1649.87 1669.79 1701.45 1790.58 1878.41 1912.01 1934.10 1972.95 2065.02 2158.15 2309.15 2537.79 2544.05 3918.39 3927.24 3936.68 3941.22 3956.78 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103099D-43 -43.986745 -101.283223 Total V=0 0.273545D+17 16.437028 37.847657 Vib (Bot) 0.155866D-57 -57.807250 -133.106111 Vib (Bot) 1 0.359957D+01 0.556251 1.280815 Vib (Bot) 2 0.223668D+01 0.349604 0.804992 Vib (Bot) 3 0.139242D+01 0.143772 0.331046 Vib (Bot) 4 0.114395D+01 0.058409 0.134491 Vib (Bot) 5 0.885554D+00 -0.052785 -0.121542 Vib (Bot) 6 0.741304D+00 -0.130003 -0.299344 Vib (Bot) 7 0.616189D+00 -0.210286 -0.484202 Vib (Bot) 8 0.567646D+00 -0.245923 -0.566258 Vib (Bot) 9 0.545731D+00 -0.263021 -0.605628 Vib (Bot) 10 0.442646D+00 -0.353944 -0.814986 Vib (Bot) 11 0.406298D+00 -0.391155 -0.900668 Vib (Bot) 12 0.375465D+00 -0.425431 -0.979591 Vib (Bot) 13 0.335985D+00 -0.473681 -1.090690 Vib (Bot) 14 0.285178D+00 -0.544884 -1.254642 Vib (Bot) 15 0.249370D+00 -0.603156 -1.388818 Vib (Bot) 16 0.245790D+00 -0.609436 -1.403277 Vib (V=0) 0.413546D+03 2.616524 6.024769 Vib (V=0) 1 0.413413D+01 0.616384 1.419277 Vib (V=0) 2 0.279188D+01 0.445897 1.026716 Vib (V=0) 3 0.197947D+01 0.296550 0.682831 Vib (V=0) 4 0.174845D+01 0.242654 0.558731 Vib (V=0) 5 0.151696D+01 0.180974 0.416708 Vib (V=0) 6 0.139417D+01 0.144314 0.332296 Vib (V=0) 7 0.129353D+01 0.111776 0.257374 Vib (V=0) 8 0.125645D+01 0.099146 0.228293 Vib (V=0) 9 0.124015D+01 0.093474 0.215233 Vib (V=0) 10 0.116778D+01 0.067362 0.155108 Vib (V=0) 11 0.114427D+01 0.058527 0.134763 Vib (V=0) 12 0.112528D+01 0.051260 0.118031 Vib (V=0) 13 0.110240D+01 0.042339 0.097490 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024787 0.057075 Vib (V=0) 16 0.105715D+01 0.024135 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772664D+06 5.887991 13.557599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004991 0.000009492 0.000006358 2 6 -0.000003823 0.000000796 -0.000008108 3 6 0.000008345 -0.000005885 0.000009024 4 6 -0.000014424 0.000004048 -0.000010028 5 6 0.000019397 0.000035105 -0.000007513 6 6 0.000002667 -0.000048058 0.000024839 7 1 0.000000027 -0.000000054 -0.000000155 8 1 0.000001992 -0.000000622 -0.000001103 9 1 0.000004937 0.000006086 -0.000001931 10 6 -0.000000157 0.000000438 -0.000000387 11 6 0.000001042 -0.000002648 0.000000139 12 1 -0.000006135 0.000008167 0.000012926 13 1 -0.000000048 -0.000000916 0.000001007 14 1 0.000000086 0.000000410 0.000000094 15 16 0.000000814 0.000011527 -0.000049457 16 8 -0.000002688 -0.000000029 0.000018544 17 8 -0.000006832 -0.000017853 0.000006299 18 1 -0.000000189 0.000000039 -0.000000411 19 1 -0.000000020 -0.000000044 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049457 RMS 0.000012590 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038714 RMS 0.000012433 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06419 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06072 0.07779 0.07987 0.08516 0.08589 Eigenvalues --- 0.09255 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14868 0.16121 Eigenvalues --- 0.18474 0.22919 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27185 0.27651 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37732 0.39066 0.45014 Eigenvalues --- 0.49936 0.53990 0.61819 0.75673 0.76880 Eigenvalues --- 0.83798 Eigenvectors required to have negative eigenvalues: R6 R19 D36 D28 D37 1 0.77748 -0.21974 -0.18900 0.18254 -0.16067 R2 R11 D1 R1 D11 1 0.15874 -0.15187 0.14973 -0.14618 -0.14249 Angle between quadratic step and forces= 63.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023439 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00001 0.00000 0.00000 0.00000 2.62393 R2 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67320 0.00001 0.00000 -0.00015 -0.00015 3.67305 R7 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62295 0.00004 0.00000 0.00005 0.00005 2.62300 R12 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R19 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 A1 2.06051 0.00002 0.00000 0.00002 0.00002 2.06052 A2 2.11450 -0.00001 0.00000 -0.00001 -0.00001 2.11449 A3 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A4 2.08775 -0.00001 0.00000 -0.00005 -0.00005 2.08770 A5 2.11553 0.00000 0.00000 0.00004 0.00004 2.11557 A6 1.70018 0.00004 0.00000 0.00007 0.00007 1.70025 A7 2.04567 0.00001 0.00000 0.00002 0.00002 2.04569 A8 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A9 1.66711 -0.00002 0.00000 -0.00021 -0.00021 1.66690 A10 2.01234 0.00001 0.00000 0.00003 0.00003 2.01237 A11 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A13 2.01073 0.00001 0.00000 0.00000 0.00000 2.01072 A14 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A15 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A16 2.09839 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A17 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A18 2.09270 0.00001 0.00000 -0.00001 -0.00001 2.09269 A19 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10143 0.00000 0.00000 -0.00002 -0.00002 2.10142 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24487 0.00001 0.00000 -0.00001 -0.00001 2.24486 A29 2.08075 0.00004 0.00000 0.00002 0.00002 2.08077 D1 -0.51188 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D2 2.91557 0.00001 0.00000 -0.00004 -0.00004 2.91553 D3 1.15135 0.00001 0.00000 0.00016 0.00016 1.15151 D4 2.78773 -0.00001 0.00000 0.00005 0.00005 2.78777 D5 -0.06801 0.00000 0.00000 0.00003 0.00003 -0.06798 D6 -1.83223 0.00001 0.00000 0.00022 0.00022 -1.83201 D7 0.00409 0.00000 0.00000 -0.00003 -0.00003 0.00406 D8 -3.00293 -0.00001 0.00000 -0.00002 -0.00002 -3.00296 D9 2.98929 0.00000 0.00000 -0.00010 -0.00010 2.98920 D10 -0.01773 0.00000 0.00000 -0.00009 -0.00009 -0.01782 D11 0.53451 0.00000 0.00000 0.00018 0.00018 0.53469 D12 -2.58985 0.00001 0.00000 0.00018 0.00018 -2.58967 D13 -2.88169 0.00000 0.00000 0.00020 0.00020 -2.88149 D14 0.27713 0.00000 0.00000 0.00021 0.00021 0.27734 D15 -1.19436 -0.00003 0.00000 0.00004 0.00004 -1.19433 D16 1.96446 -0.00003 0.00000 0.00004 0.00004 1.96450 D17 -0.89778 -0.00002 0.00000 -0.00036 -0.00036 -0.89814 D18 1.19722 -0.00003 0.00000 -0.00039 -0.00039 1.19683 D19 -3.03612 -0.00002 0.00000 -0.00037 -0.00037 -3.03648 D20 -0.07282 -0.00001 0.00000 -0.00027 -0.00027 -0.07309 D21 3.07385 0.00000 0.00000 -0.00029 -0.00029 3.07357 D22 3.05088 -0.00001 0.00000 -0.00027 -0.00027 3.05061 D23 -0.08563 0.00000 0.00000 -0.00029 -0.00029 -0.08592 D24 3.11141 0.00000 0.00000 -0.00003 -0.00003 3.11138 D25 -0.02708 0.00000 0.00000 -0.00001 -0.00001 -0.02709 D26 -0.01138 0.00000 0.00000 -0.00002 -0.00002 -0.01140 D27 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D28 -0.41298 0.00001 0.00000 0.00023 0.00023 -0.41275 D29 3.09111 0.00001 0.00000 0.00029 0.00029 3.09140 D30 2.72364 0.00000 0.00000 0.00024 0.00024 2.72388 D31 -0.05546 0.00000 0.00000 0.00031 0.00031 -0.05515 D32 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D33 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D34 -0.00738 0.00000 0.00000 -0.00003 -0.00003 -0.00740 D35 -3.13568 0.00000 0.00000 -0.00003 -0.00003 -3.13571 D36 0.46931 0.00000 0.00000 -0.00007 -0.00007 0.46924 D37 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D38 -3.04713 -0.00001 0.00000 -0.00013 -0.00013 -3.04726 D39 -0.04156 -0.00001 0.00000 -0.00014 -0.00014 -0.04170 D40 1.85621 -0.00004 0.00000 -0.00034 -0.00034 1.85587 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-3.260779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0583 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1519 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.211 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.413 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2082 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9056 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5184 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2988 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6523 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0409 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2062 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3321 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.461 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4877 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9028 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8052 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3362 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4032 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.517 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.4456 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4102 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6746 -DE/DX = 0.0 ! ! A27 A(14,11,18) 112.9114 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6215 -DE/DX = 0.0 ! ! A29 A(2,17,15) 119.2182 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3284 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0499 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.9677 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7249 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8967 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -104.979 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2344 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0554 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2739 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.016 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6253 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3875 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.1087 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.8785 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -68.4318 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 112.5554 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -51.4388 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 68.5958 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -173.9566 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1723 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1188 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.8028 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.9062 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.2708 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.5514 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.6521 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5257 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6618 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1076 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0531 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1775 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.2687 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) 0.0303 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -0.4226 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.661 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8892 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9044 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.5877 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.3813 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) 106.3531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C8H8O2S1|KSG115|14-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0968513744,-1.6191416818,1.1650436458|C,-0 .6859523327,-1.5501481333,0.0202871053|C,-1.555337403,-0.3632661095,-0 .2060326267|C,-1.0481276398,0.9143548293,0.363584058|C,0.1958828468,0. 8013924492,1.1532954473|C,0.5458607525,-0.4084924627,1.7366041843|H,-3 .3957132666,0.3420119245,-1.0304183387|H,0.4789303159,-2.5681969995,1. 5276489264|H,-0.8869290172,-2.4381126646,-0.5818769385|C,-2.7165699834 ,-0.4825580917,-0.8637244394|C,-1.6628168798,2.0939898789,0.1904956058 |H,0.6133471843,1.7330165929,1.5401137236|H,1.2668730368,-0.4388045231 ,2.5561243194|H,-1.3022630501,3.0195779817,0.6125665509|S,1.4165798076 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:13:09 2017.