Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9624. 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 23-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site B\exo\Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.6779 -1.21116 -0.41558 C 1.49938 -1.56255 0.15086 C 0.55739 -0.56102 0.64341 C 0.92153 0.84657 0.48562 C 2.198 1.15673 -0.15589 C 3.03844 0.18321 -0.57585 H 3.38775 -1.96029 -0.76737 H 1.21987 -2.60828 0.27511 C -0.6826 -0.9369 1.101 C 0.04492 1.84445 0.79675 H 2.44685 2.21208 -0.27452 H 3.99482 0.41091 -1.042 S -1.98591 -0.19455 -0.57744 O -1.47864 1.16406 -0.63707 H -0.83273 1.71692 1.41855 H 0.21043 2.87381 0.50251 H -0.96606 -1.98236 1.17343 H -1.25974 -0.32207 1.78937 O -3.2659 -0.63705 -0.11519 Add virtual bond connecting atoms S13 and C9 Dist= 4.25D+00. Add virtual bond connecting atoms O14 and C10 Dist= 4.16D+00. Add virtual bond connecting atoms O14 and H15 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4491 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4625 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3741 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4619 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3642 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.088 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.251 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(10,14) 2.2 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.0831 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4514 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.431 calculate D2E/DX2 analytically ! ! R21 R(14,15) 2.2245 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.834 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5567 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6093 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6362 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3381 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0172 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5836 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4473 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.593 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9669 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.2943 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3957 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7323 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.8858 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.3803 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.231 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.8689 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.9 calculate D2E/DX2 analytically ! ! A19 A(3,9,13) 100.6009 calculate D2E/DX2 analytically ! ! A20 A(3,9,17) 121.4157 calculate D2E/DX2 analytically ! ! A21 A(3,9,18) 122.3111 calculate D2E/DX2 analytically ! ! A22 A(13,9,17) 102.4836 calculate D2E/DX2 analytically ! ! A23 A(13,9,18) 88.7552 calculate D2E/DX2 analytically ! ! A24 A(17,9,18) 111.3025 calculate D2E/DX2 analytically ! ! A25 A(4,10,14) 94.0221 calculate D2E/DX2 analytically ! ! A26 A(4,10,15) 124.436 calculate D2E/DX2 analytically ! ! A27 A(4,10,16) 122.3392 calculate D2E/DX2 analytically ! ! A28 A(14,10,16) 102.8649 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 113.0546 calculate D2E/DX2 analytically ! ! A30 A(9,13,14) 97.8731 calculate D2E/DX2 analytically ! ! A31 A(9,13,19) 100.0819 calculate D2E/DX2 analytically ! ! A32 A(14,13,19) 127.9742 calculate D2E/DX2 analytically ! ! A33 A(10,14,13) 120.314 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 107.2263 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1125 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9804 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9364 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0293 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1598 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6836 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8872 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.2694 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9164 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 173.9883 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8686 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -7.0595 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.172 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 173.4709 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -172.8157 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.4832 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,13) -107.5064 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,17) 4.3328 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,18) 157.2023 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,13) 65.2831 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,17) 177.1222 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,18) -30.0082 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.1062 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 179.3396 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) -174.4678 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) 5.978 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,14) -59.2206 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,15) 17.8741 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,16) -167.2013 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,14) 113.9169 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,15) -168.9883 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,16) 5.9363 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.9653 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.1976 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.5004 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.3367 calculate D2E/DX2 analytically ! ! D37 D(3,9,13,14) -51.1857 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,19) 177.8575 calculate D2E/DX2 analytically ! ! D39 D(17,9,13,14) -176.9584 calculate D2E/DX2 analytically ! ! D40 D(17,9,13,19) 52.0848 calculate D2E/DX2 analytically ! ! D41 D(18,9,13,14) 71.4883 calculate D2E/DX2 analytically ! ! D42 D(18,9,13,19) -59.4685 calculate D2E/DX2 analytically ! ! D43 D(4,10,14,13) 55.6294 calculate D2E/DX2 analytically ! ! D44 D(16,10,14,13) -179.8906 calculate D2E/DX2 analytically ! ! D45 D(9,13,14,10) -2.8364 calculate D2E/DX2 analytically ! ! D46 D(9,13,14,15) -30.4351 calculate D2E/DX2 analytically ! ! D47 D(19,13,14,10) 106.5612 calculate D2E/DX2 analytically ! ! D48 D(19,13,14,15) 78.9625 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 2.677895 -1.211157 -0.415578 2 6 0 1.499376 -1.562548 0.150862 3 6 0 0.557394 -0.561021 0.643411 4 6 0 0.921525 0.846565 0.485615 5 6 0 2.197999 1.156733 -0.155887 6 6 0 3.038441 0.183212 -0.575846 7 1 0 3.387750 -1.960289 -0.767365 8 1 0 1.219871 -2.608282 0.275109 9 6 0 -0.682600 -0.936898 1.100997 10 6 0 0.044915 1.844448 0.796749 11 1 0 2.446848 2.212078 -0.274516 12 1 0 3.994817 0.410906 -1.041997 13 16 0 -1.985906 -0.194552 -0.577436 14 8 0 -1.478644 1.164059 -0.637070 15 1 0 -0.832729 1.716919 1.418550 16 1 0 0.210429 2.873810 0.502506 17 1 0 -0.966056 -1.982363 1.173425 18 1 0 -1.259744 -0.322071 1.789365 19 8 0 -3.265903 -0.637045 -0.115186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353971 0.000000 3 C 2.457775 1.460476 0.000000 4 C 2.851527 2.499959 1.462460 0.000000 5 C 2.429947 2.824298 2.506220 1.461887 0.000000 6 C 1.449118 2.438135 2.862877 2.459282 1.352942 7 H 1.090343 2.137123 3.458201 3.940895 3.391937 8 H 2.134207 1.089550 2.183071 3.474088 3.913800 9 C 3.697045 2.460734 1.374137 2.476419 3.776361 10 C 4.211774 3.760352 2.464230 1.364192 2.452802 11 H 3.433922 3.914901 3.478894 2.183812 1.090757 12 H 2.181232 3.397743 3.949825 3.459555 2.137757 13 S 4.776057 3.814318 2.844845 3.266061 4.416869 14 O 4.792445 4.113858 2.959896 2.668714 3.708004 15 H 4.925661 4.219082 2.778901 2.169168 3.460921 16 H 4.859858 4.633175 3.455185 2.148410 2.707816 17 H 4.049453 2.701895 2.149890 3.469709 4.651047 18 H 4.599701 3.440381 2.161550 2.797036 4.234011 19 O 5.979011 4.861607 3.898570 4.482925 5.750958 6 7 8 9 10 6 C 0.000000 7 H 2.180205 0.000000 8 H 3.438569 2.491254 0.000000 9 C 4.232327 4.594111 2.663646 0.000000 10 C 3.688485 5.300662 4.634591 2.890974 0.000000 11 H 2.134732 4.305443 5.004341 4.647745 2.655568 12 H 1.088024 2.463030 4.307040 5.318574 4.586693 13 S 5.038529 5.659512 4.102430 2.250960 3.189066 14 O 4.622755 5.784489 4.727009 2.840525 2.200000 15 H 4.616907 6.009370 4.922193 2.676962 1.083125 16 H 4.049668 5.922538 5.578890 3.959443 1.083310 17 H 4.877054 4.766842 2.444795 1.085629 3.975982 18 H 4.931929 5.551561 3.697056 1.088558 2.716841 19 O 6.374150 6.815234 4.915310 2.870970 4.236856 11 12 13 14 15 11 H 0.000000 12 H 2.495888 0.000000 13 S 5.053013 6.029216 0.000000 14 O 4.079127 5.539854 1.451446 0.000000 15 H 3.723880 5.573613 2.994578 2.224508 0.000000 16 H 2.458297 4.772104 3.924921 2.659859 1.807128 17 H 5.598016 5.936842 2.702198 3.666144 3.709791 18 H 4.941694 6.013674 2.478975 2.853785 2.115969 19 O 6.385798 7.394270 1.431037 2.590489 3.716696 16 17 18 19 16 H 0.000000 17 H 5.041494 0.000000 18 H 3.745807 1.795050 0.000000 19 O 4.979210 2.959678 2.784097 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677895 -1.211157 -0.415578 2 6 0 1.499376 -1.562548 0.150862 3 6 0 0.557394 -0.561021 0.643411 4 6 0 0.921525 0.846565 0.485615 5 6 0 2.197999 1.156733 -0.155887 6 6 0 3.038441 0.183212 -0.575846 7 1 0 3.387750 -1.960289 -0.767365 8 1 0 1.219871 -2.608282 0.275109 9 6 0 -0.682600 -0.936898 1.100997 10 6 0 0.044915 1.844448 0.796749 11 1 0 2.446848 2.212078 -0.274516 12 1 0 3.994817 0.410906 -1.041997 13 16 0 -1.985906 -0.194552 -0.577436 14 8 0 -1.478644 1.164059 -0.637070 15 1 0 -0.832729 1.716919 1.418550 16 1 0 0.210429 2.873810 0.502506 17 1 0 -0.966056 -1.982363 1.173425 18 1 0 -1.259744 -0.322071 1.789365 19 8 0 -3.265903 -0.637045 -0.115186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0209357 0.6888123 0.5883710 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.060488714314 -2.288754402011 -0.785328413585 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.833410622289 -2.952787360068 0.285088057127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.053322448096 -1.060175777231 1.215870774154 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 1.741430072735 1.599776333818 0.917679549289 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 4.153616295190 2.185909128330 -0.294583544410 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.741821673038 0.346221198124 -1.088191041450 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 6.401920387092 -3.704408597423 -1.450109500694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.305222899198 -4.928938275941 0.519880859959 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 C9 Shell 9 SP 6 bf 27 - 30 -1.289926553741 -1.770480579941 2.080582996396 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 C10 Shell 10 SP 6 bf 31 - 34 0.084877075927 3.485501765859 1.505637599918 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 H11 Shell 11 S 6 bf 35 - 35 4.623872572301 4.180222196798 -0.518759865828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 7.549110353979 0.776500664552 -1.969088768021 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.752818088639 -0.367650168035 -1.091195706002 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 O14 Shell 14 SP 6 bf 46 - 49 -2.794232064460 2.199752630250 -1.203887634210 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 H15 Shell 15 S 6 bf 50 - 50 -1.573629704331 3.244506731060 2.680671199072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 0.397653030218 5.430714065898 0.949598913399 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 H17 Shell 17 S 6 bf 52 - 52 -1.825580584830 -3.746123160162 2.217452080749 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 -2.380570758620 -0.608626030004 3.381409995038 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.171661793524 -1.203840973687 -0.217669801075 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0717396791 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) = -0.297029341090E-02 A.U. after 21 cycles NFock= 20 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=9.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.98D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.82D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.37D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.90D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.21D-09 Max=4.52D-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 -- -1.16532 -1.10371 -1.07448 -1.02137 -0.99636 Alpha occ. eigenvalues -- -0.90906 -0.85187 -0.77889 -0.74540 -0.71547 Alpha occ. eigenvalues -- -0.63942 -0.61604 -0.59708 -0.55739 -0.54357 Alpha occ. eigenvalues -- -0.53727 -0.53490 -0.51822 -0.51419 -0.49709 Alpha occ. eigenvalues -- -0.48311 -0.46022 -0.43904 -0.43665 -0.42342 Alpha occ. eigenvalues -- -0.40472 -0.38519 -0.34517 -0.31232 Alpha virt. eigenvalues -- -0.04599 -0.00732 0.02510 0.03069 0.04115 Alpha virt. eigenvalues -- 0.08651 0.10263 0.13469 0.13641 0.15125 Alpha virt. eigenvalues -- 0.16158 0.17585 0.18266 0.18732 0.19947 Alpha virt. eigenvalues -- 0.20373 0.20727 0.20937 0.21052 0.21662 Alpha virt. eigenvalues -- 0.21775 0.21924 0.23018 0.28409 0.29317 Alpha virt. eigenvalues -- 0.29990 0.30391 0.33588 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16532 -1.10371 -1.07448 -1.02137 -0.99636 1 1 C 1S 0.01156 0.31006 -0.13458 0.37251 -0.15728 2 1PX -0.00687 -0.08439 0.02500 -0.01121 0.10031 3 1PY 0.00339 0.07230 -0.02757 0.06372 0.09425 4 1PZ 0.00292 0.04152 -0.01305 0.00645 -0.04725 5 2 C 1S 0.02706 0.33184 -0.11114 0.14546 -0.37056 6 1PX -0.01183 0.01808 -0.02941 0.16525 0.04151 7 1PY 0.01161 0.11655 -0.02926 0.00528 -0.01522 8 1PZ 0.00373 -0.00768 0.01178 -0.07859 -0.01958 9 3 C 1S 0.08203 0.39706 -0.04707 -0.27822 -0.30970 10 1PX -0.03363 0.05168 -0.04716 0.14902 0.04976 11 1PY 0.00863 0.03860 0.01423 -0.07508 0.19204 12 1PZ -0.00216 -0.03615 0.01303 -0.06184 -0.00844 13 4 C 1S 0.05540 0.39306 -0.03991 -0.29237 0.29019 14 1PX -0.02200 0.02016 -0.05102 0.16809 0.05614 15 1PY -0.01306 -0.06341 0.02021 -0.03355 0.20210 16 1PZ 0.00265 -0.02222 0.01351 -0.07107 -0.03525 17 5 C 1S 0.01643 0.32829 -0.10729 0.12962 0.38917 18 1PX -0.00861 -0.03834 -0.01259 0.13630 -0.02974 19 1PY -0.00587 -0.10605 0.04148 -0.09795 0.00785 20 1PZ 0.00318 0.01754 0.00436 -0.06599 0.01469 21 6 C 1S 0.00993 0.30302 -0.13114 0.35723 0.18570 22 1PX -0.00630 -0.10723 0.03482 -0.04095 -0.04621 23 1PY -0.00069 -0.01569 0.01060 -0.05657 0.13656 24 1PZ 0.00273 0.05204 -0.01748 0.01979 0.02407 25 7 H 1S 0.00228 0.08987 -0.04354 0.14380 -0.06420 26 8 H 1S 0.01033 0.10128 -0.03419 0.03673 -0.16994 27 9 C 1S 0.11318 0.17758 -0.00115 -0.30798 -0.30169 28 1PX -0.01660 0.09906 -0.00168 -0.07867 -0.10112 29 1PY 0.03030 0.03774 0.01873 -0.05819 0.02192 30 1PZ -0.03367 -0.03457 -0.00234 0.01884 0.03710 31 10 C 1S 0.04275 0.19593 0.02848 -0.34019 0.30541 32 1PX -0.00485 0.05889 -0.02450 -0.04349 0.09259 33 1PY -0.02430 -0.08263 -0.00822 0.09146 -0.02673 34 1PZ -0.00240 -0.02414 -0.00494 0.00412 -0.03605 35 11 H 1S 0.00468 0.10161 -0.03197 0.02905 0.17930 36 12 H 1S 0.00184 0.08652 -0.04178 0.13581 0.07429 37 13 S 1S 0.62564 -0.05421 0.02733 0.03834 -0.00512 38 1PX -0.14353 0.12285 0.30739 -0.01032 -0.04405 39 1PY 0.13966 0.04731 0.32269 0.09536 0.02493 40 1PZ 0.10644 -0.00824 -0.08475 -0.05630 -0.02038 41 1D 0 -0.05278 0.00568 -0.01094 -0.01216 -0.00447 42 1D+1 -0.03284 0.01415 0.02833 -0.00490 -0.00618 43 1D-1 -0.01790 0.00415 0.00635 -0.00221 0.00180 44 1D+2 0.00427 -0.01594 -0.07757 -0.01858 0.00168 45 1D-2 0.07005 -0.00839 0.00772 0.01190 0.00703 46 14 O 1S 0.40948 0.07908 0.59650 0.17054 0.03845 47 1PX -0.10392 0.02480 -0.04214 -0.05947 0.00806 48 1PY -0.21916 -0.01712 -0.17953 -0.05641 0.00919 49 1PZ 0.03337 0.01466 0.00725 -0.03575 0.00990 50 15 H 1S 0.03226 0.07277 0.02682 -0.14872 0.09206 51 16 H 1S 0.01052 0.06513 0.00843 -0.11794 0.14182 52 17 H 1S 0.04197 0.05541 -0.01215 -0.10499 -0.13667 53 18 H 1S 0.06375 0.06239 0.00396 -0.13793 -0.09213 54 19 O 1S 0.45896 -0.19150 -0.53444 -0.03121 0.05176 55 1PX 0.23364 -0.06248 -0.15068 -0.01040 0.00469 56 1PY 0.10859 -0.02308 -0.02494 0.01324 0.01100 57 1PZ -0.07260 0.02865 0.05675 -0.01116 -0.01119 6 7 8 9 10 O O O O O Eigenvalues -- -0.90906 -0.85187 -0.77889 -0.74540 -0.71547 1 1 C 1S 0.29783 0.27820 0.09594 -0.17138 -0.16736 2 1PX -0.09845 0.18658 0.15716 -0.00479 -0.04574 3 1PY -0.15845 0.06943 0.16937 0.12027 0.11849 4 1PZ 0.04636 -0.09174 -0.07295 0.00650 0.02068 5 2 C 1S 0.27263 -0.20439 -0.29485 0.08380 0.11209 6 1PX 0.17246 0.12786 0.02379 -0.19013 -0.16699 7 1PY -0.04045 -0.06217 0.20324 0.04058 0.04945 8 1PZ -0.08199 -0.06769 -0.00539 0.10137 0.07462 9 3 C 1S -0.14157 -0.17874 0.21408 0.16521 0.10833 10 1PX 0.15625 -0.23577 0.03718 0.04842 0.09786 11 1PY 0.03800 -0.01223 0.30908 -0.14020 -0.08998 12 1PZ -0.06253 0.10147 -0.00279 0.00178 -0.08211 13 4 C 1S 0.12019 -0.18903 0.21546 -0.17683 -0.12745 14 1PX -0.13606 -0.18223 -0.11984 -0.11477 -0.11488 15 1PY 0.13930 0.13230 -0.28384 -0.05285 -0.04832 16 1PZ 0.05794 0.07960 0.06598 0.05190 0.05545 17 5 C 1S -0.29431 -0.17843 -0.28561 -0.08276 -0.10300 18 1PX -0.14968 0.14716 -0.06722 0.19058 0.16219 19 1PY 0.06012 -0.02836 -0.18763 -0.05946 -0.07301 20 1PZ 0.07150 -0.07675 0.03429 -0.09657 -0.08273 21 6 C 1S -0.26748 0.29672 0.10844 0.19325 0.16261 22 1PX 0.02308 0.12078 0.05459 0.07799 0.06886 23 1PY -0.20720 -0.15258 -0.22706 0.09190 0.08253 24 1PZ -0.01407 -0.06227 -0.02769 -0.03725 -0.03460 25 7 H 1S 0.14949 0.18484 0.04947 -0.13054 -0.14977 26 8 H 1S 0.11303 -0.07837 -0.25383 0.05101 0.05306 27 9 C 1S -0.33306 0.31572 -0.16636 -0.11299 -0.22873 28 1PX -0.03529 -0.09666 0.09547 0.18175 0.08153 29 1PY 0.00370 0.01606 0.14914 -0.02265 0.02843 30 1PZ 0.00882 0.05270 -0.03486 -0.01748 -0.12804 31 10 C 1S 0.37092 0.27540 -0.15159 0.17332 0.18338 32 1PX 0.02234 -0.09225 0.01095 -0.15014 -0.09422 33 1PY -0.00646 0.04378 -0.17933 0.09509 0.08735 34 1PZ -0.00279 0.04863 0.00811 0.04067 0.07643 35 11 H 1S -0.12172 -0.06951 -0.25037 -0.03919 -0.06246 36 12 H 1S -0.12907 0.19122 0.05690 0.14978 0.13109 37 13 S 1S -0.03406 0.02452 -0.02628 -0.36011 0.37341 38 1PX -0.05119 0.05343 -0.01659 -0.07578 0.01665 39 1PY 0.02658 -0.04496 0.02017 0.04516 -0.01540 40 1PZ -0.02859 0.07217 -0.02504 -0.01777 -0.04822 41 1D 0 -0.00561 0.01174 -0.00461 -0.01058 -0.00047 42 1D+1 -0.00703 0.00896 -0.00249 -0.00757 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1.05737 25 7 H 1S 0.85753 26 8 H 1S 0.83817 27 9 C 1S 1.13020 28 1PX 1.07964 29 1PY 1.18069 30 1PZ 1.15382 31 10 C 1S 1.13716 32 1PX 0.99019 33 1PY 1.06519 34 1PZ 0.92186 35 11 H 1S 0.85447 36 12 H 1S 0.84444 37 13 S 1S 1.87275 38 1PX 0.80089 39 1PY 0.83128 40 1PZ 0.81006 41 1D 0 0.06847 42 1D+1 0.05889 43 1D-1 0.05270 44 1D+2 0.09694 45 1D-2 0.19356 46 14 O 1S 1.88483 47 1PX 1.63626 48 1PY 1.50406 49 1PZ 1.63258 50 15 H 1S 0.84722 51 16 H 1S 0.85127 52 17 H 1S 0.82006 53 18 H 1S 0.81628 54 19 O 1S 1.87581 55 1PX 1.49374 56 1PY 1.63866 57 1PZ 1.64174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.261438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.794291 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119185 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075578 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216012 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857532 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838165 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.544354 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114392 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854474 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844442 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.785540 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.657737 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847223 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851267 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.820064 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816280 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.649954 Mulliken charges: 1 1 C -0.052072 2 C -0.261438 3 C 0.205709 4 C -0.119185 5 C -0.075578 6 C -0.216012 7 H 0.142468 8 H 0.161835 9 C -0.544354 10 C -0.114392 11 H 0.145526 12 H 0.155558 13 S 1.214460 14 O -0.657737 15 H 0.152777 16 H 0.148733 17 H 0.179936 18 H 0.183720 19 O -0.649954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090396 2 C -0.099603 3 C 0.205709 4 C -0.119185 5 C 0.069948 6 C -0.060454 9 C -0.180698 10 C 0.187118 13 S 1.214460 14 O -0.657737 19 O -0.649954 APT charges: 1 1 C -0.052072 2 C -0.261438 3 C 0.205709 4 C -0.119185 5 C -0.075578 6 C -0.216012 7 H 0.142468 8 H 0.161835 9 C -0.544354 10 C -0.114392 11 H 0.145526 12 H 0.155558 13 S 1.214460 14 O -0.657737 15 H 0.152777 16 H 0.148733 17 H 0.179936 18 H 0.183720 19 O -0.649954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090396 2 C -0.099603 3 C 0.205709 4 C -0.119185 5 C 0.069948 6 C -0.060454 9 C -0.180698 10 C 0.187118 13 S 1.214460 14 O -0.657737 19 O -0.649954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4259 Y= 0.2843 Z= -0.1038 Tot= 3.4393 N-N= 3.370717396791D+02 E-N=-6.026474575502D+02 KE=-3.428809295545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165321 -0.908206 2 O -1.103713 -1.092887 3 O -1.074482 -0.876475 4 O -1.021367 -1.012596 5 O -0.996360 -1.003533 6 O -0.909055 -0.909234 7 O -0.851873 -0.858754 8 O -0.778889 -0.776715 9 O -0.745396 -0.681507 10 O -0.715468 -0.659284 11 O -0.639417 -0.622077 12 O -0.616042 -0.579313 13 O -0.597081 -0.610024 14 O -0.557394 -0.459171 15 O -0.543575 -0.459911 16 O -0.537270 -0.409554 17 O -0.534900 -0.516941 18 O -0.518222 -0.421177 19 O -0.514187 -0.527957 20 O -0.497091 -0.460140 21 O -0.483112 -0.446638 22 O -0.460221 -0.445250 23 O -0.439039 -0.429276 24 O -0.436646 -0.338854 25 O -0.423419 -0.270236 26 O -0.404718 -0.379606 27 O -0.385189 -0.364893 28 O -0.345170 -0.306426 29 O -0.312318 -0.317410 30 V -0.045989 -0.289024 31 V -0.007325 -0.196813 32 V 0.025103 -0.232277 33 V 0.030693 -0.188476 34 V 0.041151 -0.161676 35 V 0.086508 -0.224561 36 V 0.102632 -0.050069 37 V 0.134694 -0.214983 38 V 0.136414 -0.210421 39 V 0.151252 -0.227937 40 V 0.161584 -0.196435 41 V 0.175847 -0.210295 42 V 0.182661 -0.209094 43 V 0.187324 -0.213524 44 V 0.199466 -0.219733 45 V 0.203728 -0.238270 46 V 0.207273 -0.245604 47 V 0.209368 -0.236949 48 V 0.210525 -0.253078 49 V 0.216616 -0.226440 50 V 0.217748 -0.213614 51 V 0.219235 -0.226385 52 V 0.230177 -0.254983 53 V 0.284089 -0.066232 54 V 0.293166 -0.119493 55 V 0.299902 -0.094297 56 V 0.303914 -0.103587 57 V 0.335881 -0.035524 Total kinetic energy from orbitals=-3.428809295545D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.385 13.763 105.968 -19.246 -2.244 37.148 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 0.000006684 0.000006761 -0.000012440 2 6 0.000025625 0.000001586 -0.000035785 3 6 -0.000063376 -0.000034469 0.000057469 4 6 0.000078329 0.000034896 -0.000027419 5 6 -0.000059699 0.000013921 0.000002474 6 6 0.000024098 -0.000045905 -0.000009350 7 1 -0.000003003 -0.000010672 0.000010467 8 1 0.000009266 -0.000012515 0.000007950 9 6 0.004253722 -0.002572110 0.005407973 10 6 -0.000575428 -0.000224465 -0.000490772 11 1 0.000020937 0.000008905 -0.000003001 12 1 0.000008419 0.000010861 0.000002187 13 16 -0.004226724 0.002443647 -0.005503415 14 8 0.000563824 0.000283663 0.000497489 15 1 -0.000013277 -0.000008866 0.000023255 16 1 -0.000012086 0.000008987 -0.000012141 17 1 0.000035483 0.000059699 0.000027212 18 1 -0.000020092 0.000059483 0.000045309 19 8 -0.000052701 -0.000023405 0.000012537 ------------------------------------------------------------------- Cartesian Forces: Max 0.005503415 RMS 0.001385332 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006741493 RMS 0.000697049 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01645 0.00254 0.00573 0.00833 0.01046 Eigenvalues --- 0.01207 0.01452 0.01628 0.01888 0.01986 Eigenvalues --- 0.02138 0.02275 0.02341 0.02809 0.02994 Eigenvalues --- 0.03053 0.03136 0.03840 0.04337 0.04937 Eigenvalues --- 0.05828 0.06418 0.06895 0.08295 0.10336 Eigenvalues --- 0.10779 0.10941 0.11091 0.11155 0.13892 Eigenvalues --- 0.14783 0.14983 0.16442 0.24089 0.25804 Eigenvalues --- 0.26126 0.26218 0.27174 0.27289 0.27703 Eigenvalues --- 0.28008 0.32010 0.36690 0.39446 0.42161 Eigenvalues --- 0.44797 0.50744 0.60944 0.63785 0.64459 Eigenvalues --- 0.70917 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 0.69571 0.40350 -0.26959 -0.22952 0.20978 D19 R21 A28 A23 D20 1 0.16090 0.15776 0.10445 -0.10022 0.09088 RFO step: Lambda0=3.446447603D-04 Lambda=-1.64599938D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04133841 RMS(Int)= 0.00164580 Iteration 2 RMS(Cart)= 0.00180381 RMS(Int)= 0.00028545 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00028544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55863 0.00000 0.00000 0.00038 0.00036 2.55899 R2 2.73844 -0.00001 0.00000 -0.00170 -0.00174 2.73669 R3 2.06045 0.00000 0.00000 -0.00027 -0.00027 2.06018 R4 2.75990 0.00005 0.00000 0.00113 0.00116 2.76106 R5 2.05895 0.00001 0.00000 -0.00047 -0.00047 2.05848 R6 2.76365 0.00011 0.00000 -0.00487 -0.00459 2.75906 R7 2.59674 -0.00009 0.00000 -0.00427 -0.00415 2.59259 R8 2.76257 0.00000 0.00000 -0.00491 -0.00489 2.75768 R9 2.57795 0.00019 0.00000 0.00936 0.00949 2.58744 R10 2.55669 0.00005 0.00000 0.00189 0.00187 2.55856 R11 2.06123 0.00001 0.00000 -0.00019 -0.00019 2.06104 R12 2.05607 0.00001 0.00000 -0.00053 -0.00053 2.05554 R13 4.25370 0.00674 0.00000 0.15291 0.15270 4.40639 R14 2.05154 -0.00006 0.00000 -0.00548 -0.00548 2.04606 R15 2.05708 0.00007 0.00000 -0.00589 -0.00589 2.05118 R16 4.15740 -0.00027 0.00000 -0.21240 -0.21248 3.94492 R17 2.04681 0.00002 0.00000 0.00091 0.00122 2.04803 R18 2.04716 0.00001 0.00000 0.00033 0.00033 2.04749 R19 2.74283 0.00006 0.00000 0.00330 0.00309 2.74593 R20 2.70427 0.00006 0.00000 -0.00524 -0.00524 2.69903 R21 4.20371 0.00005 0.00000 -0.02972 -0.02976 4.17395 A1 2.10895 0.00000 0.00000 -0.00010 -0.00010 2.10886 A2 2.12156 -0.00002 0.00000 -0.00042 -0.00042 2.12115 A3 2.05267 0.00001 0.00000 0.00051 0.00051 2.05318 A4 2.12295 0.00002 0.00000 -0.00048 -0.00042 2.12254 A5 2.11775 -0.00002 0.00000 0.00075 0.00072 2.11846 A6 2.04234 0.00000 0.00000 -0.00029 -0.00032 2.04202 A7 2.05222 -0.00002 0.00000 -0.00100 -0.00109 2.05113 A8 2.10220 0.00013 0.00000 0.00138 0.00112 2.10332 A9 2.12220 -0.00010 0.00000 -0.00091 -0.00056 2.12164 A10 2.05891 -0.00002 0.00000 0.00285 0.00276 2.06167 A11 2.11698 0.00015 0.00000 -0.00635 -0.00601 2.11098 A12 2.10130 -0.00013 0.00000 0.00190 0.00154 2.10284 A13 2.12463 0.00001 0.00000 -0.00077 -0.00071 2.12392 A14 2.04004 0.00001 0.00000 0.00165 0.00161 2.04166 A15 2.11849 -0.00002 0.00000 -0.00090 -0.00094 2.11755 A16 2.09843 0.00000 0.00000 -0.00061 -0.00061 2.09782 A17 2.05720 0.00001 0.00000 0.00098 0.00098 2.05818 A18 2.12756 -0.00001 0.00000 -0.00037 -0.00037 2.12718 A19 1.75582 -0.00048 0.00000 -0.03262 -0.03212 1.72369 A20 2.11910 0.00006 0.00000 0.00734 0.00706 2.12617 A21 2.13473 0.00001 0.00000 0.01113 0.00995 2.14468 A22 1.78868 0.00049 0.00000 0.01710 0.01700 1.80567 A23 1.54907 -0.00009 0.00000 -0.03550 -0.03543 1.51364 A24 1.94260 -0.00001 0.00000 0.00461 0.00441 1.94701 A25 1.64099 0.00064 0.00000 0.02660 0.02700 1.66800 A26 2.17182 -0.00011 0.00000 -0.00499 -0.00561 2.16621 A27 2.13522 -0.00001 0.00000 -0.00279 -0.00298 2.13224 A28 1.79533 -0.00067 0.00000 -0.06687 -0.06728 1.72806 A29 1.97317 0.00010 0.00000 0.00429 0.00406 1.97723 A30 1.70821 -0.00076 0.00000 -0.01857 -0.01877 1.68944 A31 1.74676 0.00036 0.00000 -0.00924 -0.00905 1.73771 A32 2.23357 0.00010 0.00000 0.01168 0.01153 2.24510 A33 2.09988 0.00047 0.00000 0.02666 0.02572 2.12560 A34 1.87145 0.00033 0.00000 0.00369 0.00513 1.87658 D1 -0.01942 0.00001 0.00000 -0.00111 -0.00107 -0.02049 D2 3.14125 0.00011 0.00000 0.00003 0.00011 3.14136 D3 3.12303 -0.00006 0.00000 -0.00084 -0.00084 3.12218 D4 0.00051 0.00005 0.00000 0.00031 0.00034 0.00085 D5 0.00279 -0.00008 0.00000 0.00233 0.00230 0.00509 D6 -3.13607 -0.00004 0.00000 0.00177 0.00173 -3.13434 D7 -3.13962 -0.00002 0.00000 0.00207 0.00208 -3.13754 D8 0.00470 0.00002 0.00000 0.00150 0.00151 0.00621 D9 0.01599 0.00014 0.00000 -0.00589 -0.00587 0.01012 D10 3.03667 0.00019 0.00000 -0.01079 -0.01062 3.02605 D11 3.13930 0.00004 0.00000 -0.00698 -0.00700 3.13230 D12 -0.12321 0.00010 0.00000 -0.01188 -0.01174 -0.13496 D13 0.00300 -0.00021 0.00000 0.01142 0.01137 0.01437 D14 3.02764 -0.00022 0.00000 -0.00407 -0.00406 3.02358 D15 -3.01620 -0.00028 0.00000 0.01622 0.01604 -3.00016 D16 0.00843 -0.00028 0.00000 0.00072 0.00062 0.00905 D17 -1.87634 -0.00049 0.00000 -0.03947 -0.03952 -1.91586 D18 0.07562 -0.00021 0.00000 -0.03866 -0.03872 0.03690 D19 2.74370 -0.00007 0.00000 0.02198 0.02203 2.76573 D20 1.13940 -0.00043 0.00000 -0.04457 -0.04449 1.09491 D21 3.09137 -0.00015 0.00000 -0.04376 -0.04370 3.04767 D22 -0.52374 -0.00001 0.00000 0.01688 0.01706 -0.50668 D23 -0.01931 0.00015 0.00000 -0.01071 -0.01064 -0.02995 D24 3.13007 0.00007 0.00000 -0.00731 -0.00727 3.12279 D25 -3.04504 0.00013 0.00000 0.00522 0.00524 -3.03980 D26 0.10434 0.00006 0.00000 0.00862 0.00860 0.11294 D27 -1.03359 -0.00066 0.00000 -0.04123 -0.04167 -1.07527 D28 0.31196 -0.00003 0.00000 0.07418 0.07404 0.38600 D29 -2.91821 -0.00027 0.00000 0.02256 0.02234 -2.89588 D30 1.98823 -0.00065 0.00000 -0.05706 -0.05739 1.93083 D31 -2.94940 -0.00003 0.00000 0.05835 0.05832 -2.89108 D32 0.10361 -0.00027 0.00000 0.00673 0.00661 0.11022 D33 0.01685 -0.00001 0.00000 0.00377 0.00373 0.02058 D34 -3.12759 -0.00005 0.00000 0.00436 0.00433 -3.12326 D35 -3.13287 0.00008 0.00000 0.00023 0.00023 -3.13264 D36 0.00588 0.00004 0.00000 0.00082 0.00083 0.00671 D37 -0.89336 -0.00001 0.00000 0.00725 0.00693 -0.88643 D38 3.10420 0.00003 0.00000 0.00447 0.00397 3.10817 D39 -3.08851 -0.00007 0.00000 0.00583 0.00589 -3.08262 D40 0.90905 -0.00003 0.00000 0.00305 0.00292 0.91198 D41 1.24771 -0.00007 0.00000 0.00815 0.00875 1.25646 D42 -1.03792 -0.00003 0.00000 0.00537 0.00579 -1.03213 D43 0.97092 -0.00007 0.00000 0.01418 0.01450 0.98542 D44 -3.13968 -0.00004 0.00000 0.00371 0.00358 -3.13611 D45 -0.04950 0.00003 0.00000 -0.00726 -0.00746 -0.05696 D46 -0.53119 0.00000 0.00000 -0.01501 -0.01459 -0.54579 D47 1.85984 -0.00012 0.00000 -0.03097 -0.03137 1.82847 D48 1.37816 -0.00015 0.00000 -0.03872 -0.03851 1.33965 Item Value Threshold Converged? Maximum Force 0.006741 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.164509 0.001800 NO RMS Displacement 0.042381 0.001200 NO Predicted change in Energy=-7.169874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687560 -1.213167 -0.406486 2 6 0 1.519646 -1.574222 0.176062 3 6 0 0.566907 -0.579224 0.662934 4 6 0 0.912702 0.828382 0.487542 5 6 0 2.172224 1.149860 -0.175641 6 6 0 3.024236 0.183179 -0.591250 7 1 0 3.405567 -1.956675 -0.753173 8 1 0 1.257263 -2.621703 0.319284 9 6 0 -0.666207 -0.963485 1.125527 10 6 0 0.015342 1.817036 0.790940 11 1 0 2.403390 2.206853 -0.312965 12 1 0 3.971502 0.419657 -1.070783 13 16 0 -1.975477 -0.117623 -0.608672 14 8 0 -1.418715 1.224559 -0.605615 15 1 0 -0.820967 1.691742 1.468768 16 1 0 0.154449 2.841590 0.467086 17 1 0 -0.957714 -2.004992 1.176409 18 1 0 -1.263080 -0.349272 1.792358 19 8 0 -3.262951 -0.549991 -0.166617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354159 0.000000 3 C 2.458193 1.461088 0.000000 4 C 2.849092 2.497580 1.460031 0.000000 5 C 2.429559 2.823150 2.503994 1.459300 0.000000 6 C 1.448195 2.437420 2.862289 2.457367 1.353930 7 H 1.090198 2.136925 3.458428 3.938311 3.391938 8 H 2.134588 1.089300 2.183211 3.471328 3.912390 9 C 3.695559 2.460170 1.371940 2.471996 3.770405 10 C 4.213870 3.760536 2.462249 1.369212 2.455920 11 H 3.433079 3.913653 3.476676 2.182463 1.090655 12 H 2.180805 3.397319 3.949026 3.457122 2.138195 13 S 4.794268 3.866959 2.879892 3.230819 4.358607 14 O 4.779503 4.132573 2.967414 2.605274 3.617361 15 H 4.925935 4.220910 2.780800 2.171129 3.457876 16 H 4.860126 4.631182 3.451151 2.151365 2.710436 17 H 4.052230 2.706210 2.149638 3.464246 4.645175 18 H 4.603128 3.443324 2.162713 2.797041 4.233407 19 O 5.992155 4.903031 3.918778 4.445662 5.694796 6 7 8 9 10 6 C 0.000000 7 H 2.179589 0.000000 8 H 3.437823 2.491513 0.000000 9 C 4.228655 4.592960 2.664480 0.000000 10 C 3.692340 5.302717 4.633274 2.882317 0.000000 11 H 2.134982 4.305010 5.002830 4.641414 2.659575 12 H 1.087745 2.463354 4.306885 5.314622 4.590195 13 S 5.008784 5.688465 4.193105 2.331763 3.108887 14 O 4.563386 5.780634 4.775985 2.889750 2.087561 15 H 4.615736 6.009290 4.924039 2.681790 1.083772 16 H 4.052517 5.923018 5.575448 3.947862 1.083487 17 H 4.875309 4.771148 2.453797 1.082730 3.962742 18 H 4.934183 5.555155 3.699462 1.085440 2.707414 19 O 6.344019 6.840464 4.996041 2.929794 4.155350 11 12 13 14 15 11 H 0.000000 12 H 2.495463 0.000000 13 S 4.966398 5.989055 0.000000 14 O 3.957149 5.469798 1.453082 0.000000 15 H 3.719730 5.570932 2.987047 2.208761 0.000000 16 H 2.463556 4.775007 3.801418 2.498063 1.810235 17 H 5.590608 5.935147 2.790075 3.717275 3.710798 18 H 4.940563 6.015786 2.515178 2.872532 2.113271 19 O 6.303097 7.354934 1.428266 2.596720 3.696368 16 17 18 19 16 H 0.000000 17 H 5.022888 0.000000 18 H 3.734613 1.792778 0.000000 19 O 4.856235 3.038892 2.806663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711995 -1.148156 -0.445906 2 6 0 1.556577 -1.556368 0.130390 3 6 0 0.579918 -0.601131 0.648500 4 6 0 0.887542 0.819545 0.511617 5 6 0 2.135236 1.192912 -0.146723 6 6 0 3.010761 0.261290 -0.592441 7 1 0 3.447949 -1.862272 -0.815963 8 1 0 1.322656 -2.614067 0.244968 9 6 0 -0.640579 -1.030898 1.104467 10 6 0 -0.034381 1.775067 0.845950 11 1 0 2.337725 2.259119 -0.255026 12 1 0 3.949356 0.536255 -1.068489 13 16 0 -1.979257 -0.171808 -0.600533 14 8 0 -1.458240 1.184096 -0.561633 15 1 0 -0.864149 1.608587 1.522951 16 1 0 0.076138 2.811649 0.550605 17 1 0 -0.904170 -2.080810 1.127014 18 1 0 -1.250636 -0.451747 1.790464 19 8 0 -3.252908 -0.650515 -0.166257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122417 0.6922544 0.5927674 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 337.4093256727 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.018757 0.000414 -0.008051 Ang= -2.34 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) = -0.370476085743E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9999 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 0.000142842 0.000156034 -0.000074794 2 6 -0.000200836 0.000082897 0.000154943 3 6 0.000742798 0.000432875 -0.000415281 4 6 0.000915060 -0.000953503 -0.000042298 5 6 -0.000277269 0.000033760 0.000188048 6 6 0.000087497 -0.000226616 -0.000049037 7 1 -0.000001389 0.000002002 -0.000000621 8 1 0.000004196 0.000004396 0.000007912 9 6 -0.000068762 -0.000389675 0.000656677 10 6 -0.001169938 0.000389348 -0.000513343 11 1 0.000004404 -0.000003909 0.000003722 12 1 -0.000008561 -0.000003078 0.000002579 13 16 -0.000818303 -0.000419514 -0.000713961 14 8 0.000475886 0.000877957 0.000105581 15 1 0.000075289 -0.000018628 0.000199785 16 1 0.000230414 0.000225169 0.000201740 17 1 0.000073165 -0.000177568 0.000128553 18 1 -0.000067047 0.000056817 0.000090631 19 8 -0.000139445 -0.000068763 0.000069165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169938 RMS 0.000374181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984762 RMS 0.000192072 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01656 0.00254 0.00577 0.00834 0.01046 Eigenvalues --- 0.01216 0.01438 0.01637 0.01888 0.01986 Eigenvalues --- 0.02144 0.02278 0.02346 0.02811 0.02992 Eigenvalues --- 0.03053 0.03127 0.03832 0.04324 0.04935 Eigenvalues --- 0.05827 0.06405 0.06855 0.08259 0.10335 Eigenvalues --- 0.10764 0.10941 0.11090 0.11154 0.13888 Eigenvalues --- 0.14783 0.14983 0.16439 0.24056 0.25804 Eigenvalues --- 0.26125 0.26217 0.27170 0.27283 0.27702 Eigenvalues --- 0.28008 0.31997 0.36679 0.39445 0.42158 Eigenvalues --- 0.44787 0.50742 0.60941 0.63767 0.64452 Eigenvalues --- 0.70914 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 0.69738 0.39722 -0.27206 -0.23271 0.21134 D19 R21 A28 A23 D20 1 0.16490 0.15964 0.09960 -0.09791 0.09110 RFO step: Lambda0=7.121847258D-08 Lambda=-3.96928064D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00369004 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 0.00011 0.00000 0.00011 0.00011 2.55910 R2 2.73669 -0.00017 0.00000 -0.00027 -0.00027 2.73642 R3 2.06018 0.00000 0.00000 -0.00006 -0.00006 2.06012 R4 2.76106 -0.00015 0.00000 0.00013 0.00013 2.76119 R5 2.05848 0.00000 0.00000 -0.00007 -0.00007 2.05841 R6 2.75906 -0.00034 0.00000 -0.00093 -0.00092 2.75814 R7 2.59259 0.00068 0.00000 -0.00034 -0.00034 2.59225 R8 2.75768 -0.00020 0.00000 -0.00092 -0.00092 2.75675 R9 2.58744 0.00098 0.00000 0.00207 0.00208 2.58951 R10 2.55856 0.00014 0.00000 0.00037 0.00037 2.55892 R11 2.06104 0.00000 0.00000 -0.00003 -0.00003 2.06101 R12 2.05554 -0.00001 0.00000 -0.00012 -0.00012 2.05542 R13 4.40639 0.00087 0.00000 0.02829 0.02829 4.43468 R14 2.04606 0.00016 0.00000 -0.00033 -0.00033 2.04574 R15 2.05118 0.00012 0.00000 -0.00068 -0.00068 2.05050 R16 3.94492 -0.00010 0.00000 -0.01348 -0.01349 3.93143 R17 2.04803 0.00005 0.00000 0.00017 0.00018 2.04821 R18 2.04749 0.00018 0.00000 0.00052 0.00052 2.04801 R19 2.74593 0.00092 0.00000 0.00121 0.00121 2.74713 R20 2.69903 0.00017 0.00000 -0.00073 -0.00073 2.69831 R21 4.17395 0.00001 0.00000 -0.00285 -0.00285 4.17111 A1 2.10886 -0.00005 0.00000 -0.00006 -0.00006 2.10880 A2 2.12115 0.00003 0.00000 -0.00003 -0.00003 2.12111 A3 2.05318 0.00003 0.00000 0.00009 0.00009 2.05327 A4 2.12254 0.00001 0.00000 -0.00001 -0.00001 2.12252 A5 2.11846 -0.00001 0.00000 0.00001 0.00001 2.11847 A6 2.04202 -0.00001 0.00000 0.00000 0.00000 2.04202 A7 2.05113 0.00003 0.00000 -0.00018 -0.00018 2.05095 A8 2.10332 -0.00005 0.00000 -0.00035 -0.00035 2.10297 A9 2.12164 0.00002 0.00000 0.00098 0.00098 2.12262 A10 2.06167 0.00006 0.00000 0.00049 0.00048 2.06215 A11 2.11098 -0.00005 0.00000 -0.00071 -0.00070 2.11028 A12 2.10284 -0.00001 0.00000 0.00011 0.00010 2.10294 A13 2.12392 0.00002 0.00000 -0.00002 -0.00001 2.12391 A14 2.04166 -0.00001 0.00000 0.00029 0.00029 2.04194 A15 2.11755 -0.00001 0.00000 -0.00027 -0.00027 2.11728 A16 2.09782 -0.00006 0.00000 -0.00019 -0.00019 2.09762 A17 2.05818 0.00003 0.00000 0.00019 0.00019 2.05838 A18 2.12718 0.00003 0.00000 0.00000 0.00000 2.12718 A19 1.72369 0.00010 0.00000 -0.00396 -0.00395 1.71974 A20 2.12617 -0.00007 0.00000 0.00043 0.00042 2.12659 A21 2.14468 0.00001 0.00000 0.00182 0.00178 2.14647 A22 1.80567 0.00011 0.00000 0.00327 0.00327 1.80894 A23 1.51364 -0.00008 0.00000 -0.00780 -0.00779 1.50585 A24 1.94701 0.00001 0.00000 0.00107 0.00107 1.94808 A25 1.66800 0.00020 0.00000 0.00444 0.00445 1.67245 A26 2.16621 -0.00008 0.00000 -0.00161 -0.00164 2.16457 A27 2.13224 -0.00002 0.00000 -0.00089 -0.00092 2.13132 A28 1.72806 0.00008 0.00000 0.00252 0.00252 1.73057 A29 1.97723 0.00006 0.00000 0.00096 0.00093 1.97816 A30 1.68944 -0.00016 0.00000 -0.00314 -0.00314 1.68630 A31 1.73771 0.00006 0.00000 -0.00218 -0.00218 1.73553 A32 2.24510 0.00005 0.00000 0.00185 0.00184 2.24694 A33 2.12560 0.00000 0.00000 0.00227 0.00226 2.12786 A34 1.87658 -0.00003 0.00000 -0.00023 -0.00023 1.87635 D1 -0.02049 0.00002 0.00000 0.00036 0.00036 -0.02013 D2 3.14136 0.00003 0.00000 0.00059 0.00059 -3.14123 D3 3.12218 0.00000 0.00000 0.00009 0.00009 3.12227 D4 0.00085 0.00001 0.00000 0.00032 0.00032 0.00118 D5 0.00509 -0.00001 0.00000 -0.00041 -0.00041 0.00468 D6 -3.13434 -0.00001 0.00000 -0.00063 -0.00063 -3.13497 D7 -3.13754 0.00001 0.00000 -0.00016 -0.00016 -3.13770 D8 0.00621 0.00000 0.00000 -0.00037 -0.00037 0.00584 D9 0.01012 0.00000 0.00000 0.00036 0.00036 0.01048 D10 3.02605 0.00006 0.00000 0.00434 0.00434 3.03039 D11 3.13230 -0.00002 0.00000 0.00013 0.00013 3.13244 D12 -0.13496 0.00005 0.00000 0.00412 0.00411 -0.13084 D13 0.01437 -0.00002 0.00000 -0.00098 -0.00098 0.01339 D14 3.02358 0.00000 0.00000 -0.00194 -0.00194 3.02164 D15 -3.00016 -0.00007 0.00000 -0.00491 -0.00491 -3.00507 D16 0.00905 -0.00006 0.00000 -0.00586 -0.00586 0.00319 D17 -1.91586 -0.00012 0.00000 -0.00530 -0.00530 -1.92116 D18 0.03690 0.00006 0.00000 -0.00393 -0.00393 0.03297 D19 2.76573 -0.00008 0.00000 0.00634 0.00635 2.77208 D20 1.09491 -0.00005 0.00000 -0.00124 -0.00124 1.09367 D21 3.04767 0.00013 0.00000 0.00013 0.00013 3.04780 D22 -0.50668 -0.00002 0.00000 0.01040 0.01041 -0.49627 D23 -0.02995 0.00002 0.00000 0.00096 0.00096 -0.02899 D24 3.12279 0.00001 0.00000 0.00088 0.00088 3.12368 D25 -3.03980 0.00002 0.00000 0.00198 0.00197 -3.03783 D26 0.11294 0.00000 0.00000 0.00190 0.00190 0.11484 D27 -1.07527 -0.00003 0.00000 -0.00167 -0.00167 -1.07694 D28 0.38600 0.00015 0.00000 0.00687 0.00687 0.39287 D29 -2.89588 -0.00026 0.00000 -0.00748 -0.00748 -2.90335 D30 1.93083 -0.00002 0.00000 -0.00262 -0.00262 1.92821 D31 -2.89108 0.00017 0.00000 0.00592 0.00592 -2.88517 D32 0.11022 -0.00025 0.00000 -0.00843 -0.00843 0.10180 D33 0.02058 -0.00001 0.00000 -0.00027 -0.00027 0.02031 D34 -3.12326 -0.00001 0.00000 -0.00005 -0.00005 -3.12331 D35 -3.13264 0.00000 0.00000 -0.00019 -0.00019 -3.13283 D36 0.00671 0.00000 0.00000 0.00004 0.00004 0.00674 D37 -0.88643 0.00001 0.00000 0.00207 0.00207 -0.88436 D38 3.10817 0.00000 0.00000 0.00181 0.00180 3.10997 D39 -3.08262 0.00001 0.00000 0.00203 0.00203 -3.08059 D40 0.91198 0.00000 0.00000 0.00177 0.00176 0.91374 D41 1.25646 0.00001 0.00000 0.00265 0.00267 1.25912 D42 -1.03213 0.00000 0.00000 0.00239 0.00240 -1.02973 D43 0.98542 -0.00005 0.00000 0.00241 0.00241 0.98783 D44 -3.13611 0.00000 0.00000 0.00319 0.00319 -3.13292 D45 -0.05696 -0.00001 0.00000 -0.00256 -0.00256 -0.05952 D46 -0.54579 0.00000 0.00000 -0.00230 -0.00229 -0.54808 D47 1.82847 -0.00005 0.00000 -0.00753 -0.00753 1.82094 D48 1.33965 -0.00005 0.00000 -0.00727 -0.00726 1.33239 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.015524 0.001800 NO RMS Displacement 0.003692 0.001200 NO Predicted change in Energy=-1.984794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689167 -1.213252 -0.406181 2 6 0 1.521456 -1.575114 0.176413 3 6 0 0.567661 -0.580693 0.662607 4 6 0 0.912065 0.826597 0.486012 5 6 0 2.171270 1.149198 -0.176153 6 6 0 3.024631 0.183201 -0.591211 7 1 0 3.407857 -1.956273 -0.752400 8 1 0 1.260148 -2.622724 0.320367 9 6 0 -0.662958 -0.966730 1.129803 10 6 0 0.011690 1.814769 0.786998 11 1 0 2.401694 2.206325 -0.313586 12 1 0 3.971896 0.420578 -1.070157 13 16 0 -1.981214 -0.110879 -0.612859 14 8 0 -1.417982 1.229282 -0.606347 15 1 0 -0.821620 1.688827 1.468538 16 1 0 0.153850 2.840573 0.467534 17 1 0 -0.953190 -2.008365 1.181687 18 1 0 -1.263347 -0.351041 1.791511 19 8 0 -3.267396 -0.541776 -0.166866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354219 0.000000 3 C 2.458298 1.461158 0.000000 4 C 2.848698 2.497082 1.459542 0.000000 5 C 2.429465 2.822842 2.503518 1.458811 0.000000 6 C 1.448051 2.437304 2.862219 2.457093 1.354124 7 H 1.090167 2.136934 3.458494 3.937893 3.391926 8 H 2.134614 1.089262 2.183245 3.470794 3.912042 9 C 3.695506 2.459827 1.371758 2.472082 3.770348 10 C 4.214435 3.760786 2.462278 1.370311 2.456507 11 H 3.432888 3.913336 3.476219 2.182201 1.090642 12 H 2.180746 3.397260 3.948902 3.456743 2.138313 13 S 4.803165 3.877580 2.888650 3.233796 4.361379 14 O 4.782751 4.137347 2.971368 2.604712 3.615828 15 H 4.925673 4.220533 2.780350 2.171281 3.457397 16 H 4.860524 4.631779 3.451717 2.152052 2.710178 17 H 4.052196 2.705948 2.149577 3.464124 4.645018 18 H 4.603870 3.444128 2.163273 2.797066 4.233085 19 O 5.999066 4.911083 3.923927 4.445964 5.695487 6 7 8 9 10 6 C 0.000000 7 H 2.179493 0.000000 8 H 3.437671 2.491513 0.000000 9 C 4.228776 4.592757 2.663802 0.000000 10 C 3.693141 5.303249 4.633329 2.882604 0.000000 11 H 2.134984 4.304897 5.002473 4.641524 2.660211 12 H 1.087679 2.463438 4.306833 5.314727 4.590863 13 S 5.014522 5.697985 4.205556 2.346732 3.104736 14 O 4.564135 5.784272 4.782167 2.899439 2.080425 15 H 4.615531 6.008976 4.923568 2.681772 1.083865 16 H 4.052648 5.923388 5.576124 3.949852 1.083762 17 H 4.875366 4.770968 2.453197 1.082557 3.962718 18 H 4.934525 5.555933 3.700383 1.085079 2.706566 19 O 6.347856 6.848551 5.006636 2.940244 4.149165 11 12 13 14 15 11 H 0.000000 12 H 2.495361 0.000000 13 S 4.966778 5.994254 0.000000 14 O 3.953511 5.469909 1.453721 0.000000 15 H 3.719345 5.570567 2.985935 2.207256 0.000000 16 H 2.462767 4.774761 3.799581 2.494020 1.811096 17 H 5.590591 5.935237 2.806720 3.727661 3.710637 18 H 4.940049 6.016004 2.520714 2.875944 2.111989 19 O 6.301760 7.358628 1.427882 2.598100 3.692148 16 17 18 19 16 H 0.000000 17 H 5.024714 0.000000 18 H 3.734670 1.792988 0.000000 19 O 4.852595 3.053691 2.808529 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717197 -1.141918 -0.450255 2 6 0 1.563283 -1.555607 0.125290 3 6 0 0.583652 -0.605026 0.646538 4 6 0 0.886502 0.816508 0.513176 5 6 0 2.132609 1.196129 -0.143510 6 6 0 3.011382 0.268796 -0.592355 7 1 0 3.455274 -1.852546 -0.822699 8 1 0 1.332973 -2.614358 0.237074 9 6 0 -0.633017 -1.041053 1.106233 10 6 0 -0.040466 1.768229 0.848897 11 1 0 2.331807 2.263288 -0.248352 12 1 0 3.949041 0.548467 -1.067357 13 16 0 -1.983961 -0.169229 -0.603159 14 8 0 -1.459539 1.185803 -0.556513 15 1 0 -0.866430 1.596805 1.529458 16 1 0 0.070509 2.807275 0.561483 17 1 0 -0.892866 -2.091770 1.126299 18 1 0 -1.247618 -0.464158 1.789500 19 8 0 -3.254982 -0.651014 -0.165854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115369 0.6908689 0.5918981 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 337.3152491197 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001933 -0.000220 -0.000724 Ang= -0.24 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) = -0.372715858953E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 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 0.000010888 0.000003756 -0.000004489 2 6 -0.000021040 0.000012687 0.000014962 3 6 0.000130245 0.000013882 -0.000001870 4 6 -0.000006259 -0.000043568 -0.000034975 5 6 -0.000003821 -0.000000094 -0.000000552 6 6 0.000004091 -0.000004357 -0.000001049 7 1 -0.000000374 -0.000000102 -0.000001043 8 1 0.000000310 -0.000000757 -0.000001847 9 6 -0.000003523 -0.000053834 0.000046139 10 6 0.000007798 0.000011641 0.000034237 11 1 0.000000332 0.000000450 0.000000072 12 1 0.000000454 -0.000000034 0.000000156 13 16 -0.000095147 0.000037119 -0.000148759 14 8 0.000011384 0.000070857 -0.000029277 15 1 -0.000012001 0.000006424 0.000011426 16 1 -0.000003605 0.000000980 0.000003535 17 1 0.000031789 -0.000060467 0.000064511 18 1 -0.000008897 0.000014913 0.000045762 19 8 -0.000042623 -0.000009494 0.000003062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148759 RMS 0.000037420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201119 RMS 0.000027058 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.01670 0.00267 0.00586 0.00834 0.01047 Eigenvalues --- 0.01195 0.01349 0.01630 0.01866 0.01989 Eigenvalues --- 0.02144 0.02277 0.02346 0.02814 0.02981 Eigenvalues --- 0.03059 0.03124 0.03825 0.04293 0.04933 Eigenvalues --- 0.05824 0.06343 0.06748 0.08254 0.10333 Eigenvalues --- 0.10756 0.10941 0.11090 0.11154 0.13882 Eigenvalues --- 0.14783 0.14982 0.16440 0.24052 0.25804 Eigenvalues --- 0.26124 0.26217 0.27169 0.27281 0.27692 Eigenvalues --- 0.28008 0.31972 0.36644 0.39444 0.42156 Eigenvalues --- 0.44783 0.50725 0.60924 0.63743 0.64444 Eigenvalues --- 0.70911 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 0.68036 0.42692 -0.26592 -0.22752 0.22180 D19 R21 A23 A28 D20 1 0.17251 0.15718 -0.10587 0.09720 0.08833 RFO step: Lambda0=2.536451840D-07 Lambda=-1.52101490D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167259 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55910 0.00001 0.00000 0.00007 0.00007 2.55917 R2 2.73642 0.00000 0.00000 -0.00008 -0.00008 2.73634 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76119 -0.00002 0.00000 -0.00009 -0.00009 2.76110 R5 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75814 -0.00002 0.00000 -0.00027 -0.00027 2.75786 R7 2.59225 0.00009 0.00000 0.00015 0.00015 2.59240 R8 2.75675 0.00000 0.00000 -0.00017 -0.00017 2.75658 R9 2.58951 0.00004 0.00000 0.00039 0.00039 2.58990 R10 2.55892 0.00000 0.00000 0.00009 0.00009 2.55901 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05542 0.00000 0.00000 -0.00002 -0.00002 2.05540 R13 4.43468 0.00020 0.00000 0.00467 0.00467 4.43935 R14 2.04574 0.00005 0.00000 0.00006 0.00006 2.04580 R15 2.05050 0.00004 0.00000 0.00000 0.00000 2.05050 R16 3.93143 0.00002 0.00000 -0.00577 -0.00577 3.92566 R17 2.04821 0.00001 0.00000 0.00011 0.00011 2.04832 R18 2.04801 0.00000 0.00000 0.00002 0.00002 2.04803 R19 2.74713 0.00007 0.00000 0.00035 0.00035 2.74749 R20 2.69831 0.00004 0.00000 -0.00003 -0.00003 2.69828 R21 4.17111 0.00001 0.00000 0.00063 0.00063 4.17174 A1 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12110 A3 2.05327 0.00000 0.00000 0.00003 0.00003 2.05331 A4 2.12252 0.00000 0.00000 -0.00004 -0.00004 2.12248 A5 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04202 0.00000 0.00000 0.00005 0.00005 2.04207 A7 2.05095 0.00001 0.00000 0.00003 0.00003 2.05098 A8 2.10297 0.00001 0.00000 0.00008 0.00008 2.10305 A9 2.12262 -0.00001 0.00000 -0.00013 -0.00013 2.12249 A10 2.06215 0.00000 0.00000 0.00008 0.00008 2.06224 A11 2.11028 0.00001 0.00000 -0.00013 -0.00013 2.11015 A12 2.10294 -0.00001 0.00000 0.00006 0.00006 2.10300 A13 2.12391 0.00000 0.00000 -0.00004 -0.00004 2.12387 A14 2.04194 0.00000 0.00000 0.00007 0.00007 2.04201 A15 2.11728 0.00000 0.00000 -0.00003 -0.00003 2.11725 A16 2.09762 0.00000 0.00000 -0.00003 -0.00003 2.09759 A17 2.05838 0.00000 0.00000 0.00004 0.00004 2.05842 A18 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 1.71974 -0.00001 0.00000 -0.00078 -0.00078 1.71896 A20 2.12659 -0.00002 0.00000 -0.00016 -0.00016 2.12643 A21 2.14647 0.00000 0.00000 0.00019 0.00019 2.14666 A22 1.80894 0.00006 0.00000 0.00226 0.00226 1.81120 A23 1.50585 0.00001 0.00000 -0.00120 -0.00120 1.50465 A24 1.94808 0.00000 0.00000 -0.00011 -0.00011 1.94797 A25 1.67245 0.00002 0.00000 0.00044 0.00044 1.67289 A26 2.16457 0.00001 0.00000 -0.00016 -0.00016 2.16441 A27 2.13132 0.00000 0.00000 -0.00009 -0.00009 2.13123 A28 1.73057 -0.00002 0.00000 -0.00202 -0.00202 1.72856 A29 1.97816 -0.00001 0.00000 0.00004 0.00004 1.97820 A30 1.68630 -0.00002 0.00000 -0.00042 -0.00042 1.68588 A31 1.73553 0.00002 0.00000 -0.00003 -0.00003 1.73551 A32 2.24694 0.00000 0.00000 0.00006 0.00007 2.24701 A33 2.12786 0.00000 0.00000 0.00037 0.00037 2.12822 A34 1.87635 0.00000 0.00000 -0.00023 -0.00023 1.87612 D1 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14123 0.00000 0.00000 -0.00012 -0.00012 -3.14135 D3 3.12227 0.00000 0.00000 0.00007 0.00007 3.12235 D4 0.00118 0.00000 0.00000 -0.00005 -0.00005 0.00112 D5 0.00468 0.00000 0.00000 0.00023 0.00023 0.00491 D6 -3.13497 0.00000 0.00000 0.00022 0.00022 -3.13475 D7 -3.13770 0.00000 0.00000 0.00016 0.00016 -3.13754 D8 0.00584 0.00000 0.00000 0.00016 0.00016 0.00600 D9 0.01048 0.00000 0.00000 -0.00058 -0.00058 0.00990 D10 3.03039 0.00000 0.00000 -0.00079 -0.00079 3.02960 D11 3.13244 0.00000 0.00000 -0.00046 -0.00046 3.13198 D12 -0.13084 0.00000 0.00000 -0.00067 -0.00067 -0.13151 D13 0.01339 0.00000 0.00000 0.00091 0.00091 0.01430 D14 3.02164 0.00001 0.00000 0.00102 0.00102 3.02266 D15 -3.00507 -0.00001 0.00000 0.00111 0.00111 -3.00396 D16 0.00319 0.00000 0.00000 0.00121 0.00121 0.00440 D17 -1.92116 -0.00002 0.00000 -0.00171 -0.00171 -1.92287 D18 0.03297 0.00004 0.00000 0.00047 0.00047 0.03344 D19 2.77208 -0.00002 0.00000 0.00021 0.00021 2.77229 D20 1.09367 -0.00002 0.00000 -0.00192 -0.00192 1.09175 D21 3.04780 0.00004 0.00000 0.00026 0.00026 3.04806 D22 -0.49627 -0.00002 0.00000 0.00000 0.00000 -0.49627 D23 -0.02899 0.00000 0.00000 -0.00072 -0.00072 -0.02971 D24 3.12368 0.00000 0.00000 -0.00060 -0.00060 3.12307 D25 -3.03783 -0.00001 0.00000 -0.00081 -0.00081 -3.03864 D26 0.11484 -0.00001 0.00000 -0.00069 -0.00069 0.11415 D27 -1.07694 -0.00003 0.00000 -0.00230 -0.00230 -1.07924 D28 0.39287 -0.00001 0.00000 0.00155 0.00155 0.39442 D29 -2.90335 -0.00002 0.00000 -0.00013 -0.00013 -2.90348 D30 1.92821 -0.00002 0.00000 -0.00219 -0.00219 1.92602 D31 -2.88517 0.00000 0.00000 0.00166 0.00166 -2.88351 D32 0.10180 -0.00001 0.00000 -0.00002 -0.00002 0.10177 D33 0.02031 0.00000 0.00000 0.00015 0.00015 0.02046 D34 -3.12331 0.00000 0.00000 0.00015 0.00015 -3.12315 D35 -3.13283 0.00000 0.00000 0.00002 0.00002 -3.13281 D36 0.00674 0.00000 0.00000 0.00003 0.00003 0.00677 D37 -0.88436 0.00000 0.00000 0.00040 0.00040 -0.88396 D38 3.10997 0.00000 0.00000 0.00048 0.00048 3.11045 D39 -3.08059 0.00000 0.00000 0.00008 0.00008 -3.08051 D40 0.91374 0.00000 0.00000 0.00016 0.00016 0.91389 D41 1.25912 0.00000 0.00000 0.00042 0.00042 1.25954 D42 -1.02973 0.00000 0.00000 0.00049 0.00049 -1.02924 D43 0.98783 0.00000 0.00000 0.00102 0.00102 0.98885 D44 -3.13292 0.00000 0.00000 0.00058 0.00058 -3.13234 D45 -0.05952 0.00000 0.00000 -0.00055 -0.00055 -0.06007 D46 -0.54808 0.00000 0.00000 -0.00042 -0.00042 -0.54850 D47 1.82094 0.00001 0.00000 -0.00093 -0.00093 1.82001 D48 1.33239 0.00001 0.00000 -0.00081 -0.00080 1.33158 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006827 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-6.336844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689686 -1.213328 -0.405632 2 6 0 1.522331 -1.575543 0.177538 3 6 0 0.567974 -0.581385 0.663019 4 6 0 0.911627 0.825860 0.485796 5 6 0 2.170134 1.148901 -0.177279 6 6 0 3.024063 0.183170 -0.591939 7 1 0 3.408803 -1.956139 -0.751397 8 1 0 1.261779 -2.623214 0.322357 9 6 0 -0.662727 -0.967700 1.129999 10 6 0 0.010828 1.813766 0.787326 11 1 0 2.399732 2.206077 -0.315690 12 1 0 3.970938 0.420878 -1.071470 13 16 0 -1.980948 -0.108075 -0.614163 14 8 0 -1.416065 1.231582 -0.605693 15 1 0 -0.821064 1.687773 1.470677 16 1 0 0.152328 2.839583 0.467579 17 1 0 -0.952295 -2.009518 1.182556 18 1 0 -1.263782 -0.352019 1.791109 19 8 0 -3.267666 -0.538163 -0.168983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458257 1.461109 0.000000 4 C 2.848582 2.496941 1.459398 0.000000 5 C 2.429445 2.822789 2.503379 1.458720 0.000000 6 C 1.448008 2.437286 2.862139 2.457020 1.354169 7 H 1.090161 2.136949 3.458443 3.937772 3.391929 8 H 2.134634 1.089255 2.183228 3.470653 3.911982 9 C 3.695560 2.459905 1.371836 2.471931 3.770156 10 C 4.214585 3.760837 2.462237 1.370518 2.456646 11 H 3.432855 3.913279 3.476082 2.182162 1.090639 12 H 2.180729 3.397262 3.948816 3.456656 2.138338 13 S 4.804153 3.879847 2.890021 3.232512 4.359167 14 O 4.782761 4.138547 2.972018 2.602712 3.612645 15 H 4.925676 4.220537 2.780434 2.171429 3.457370 16 H 4.860738 4.631886 3.451663 2.152197 2.710312 17 H 4.052194 2.705950 2.149582 3.463964 4.644817 18 H 4.604066 3.444277 2.163452 2.797078 4.233095 19 O 6.000157 4.913278 3.925077 4.444748 5.693498 6 7 8 9 10 6 C 0.000000 7 H 2.179471 0.000000 8 H 3.437641 2.491516 0.000000 9 C 4.228711 4.592823 2.663970 0.000000 10 C 3.693345 5.303403 4.633343 2.882300 0.000000 11 H 2.135007 4.304893 5.002409 4.641285 2.660340 12 H 1.087670 2.463463 4.306831 5.314646 4.591049 13 S 5.013527 5.699437 4.209308 2.349205 3.102389 14 O 4.562247 5.784647 4.784515 2.901204 2.077370 15 H 4.615541 6.008950 4.923564 2.681914 1.083923 16 H 4.052897 5.923638 5.576211 3.949496 1.083772 17 H 4.875258 4.770974 2.453301 1.082589 3.962489 18 H 4.934669 5.556130 3.700542 1.085078 2.706074 19 O 6.347052 6.850189 5.010461 2.942374 4.146640 11 12 13 14 15 11 H 0.000000 12 H 2.495361 0.000000 13 S 4.963339 5.992818 0.000000 14 O 3.948930 5.467540 1.453907 0.000000 15 H 3.719311 5.570531 2.986128 2.207589 0.000000 16 H 2.462857 4.774996 3.796014 2.489465 1.811178 17 H 5.590355 5.935122 2.811016 3.730636 3.710822 18 H 4.940019 6.016146 2.521739 2.876742 2.111736 19 O 6.298553 7.357420 1.427867 2.598295 3.691766 16 17 18 19 16 H 0.000000 17 H 5.024457 0.000000 18 H 3.734090 1.792948 0.000000 19 O 4.848787 3.058183 2.809299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718728 -1.139397 -0.451191 2 6 0 1.565722 -1.555278 0.124677 3 6 0 0.584645 -0.606546 0.646436 4 6 0 0.885240 0.815401 0.513955 5 6 0 2.130113 1.197487 -0.143437 6 6 0 3.010326 0.271833 -0.593064 7 1 0 3.457896 -1.848639 -0.824097 8 1 0 1.337295 -2.614457 0.236198 9 6 0 -0.631558 -1.044616 1.105653 10 6 0 -0.043067 1.765492 0.851435 11 1 0 2.327349 2.265023 -0.248113 12 1 0 3.947202 0.553339 -1.068504 13 16 0 -1.983815 -0.168495 -0.603902 14 8 0 -1.459118 1.186510 -0.553928 15 1 0 -0.867295 1.592393 1.533764 16 1 0 0.066113 2.804971 0.564863 17 1 0 -0.889639 -2.095809 1.125274 18 1 0 -1.247298 -0.469121 1.789074 19 8 0 -3.254816 -0.651264 -0.167673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112104 0.6909061 0.5919969 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 337.3189404418 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000726 0.000003 -0.000313 Ang= -0.09 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) = -0.372776523682E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9999 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 0.000002839 0.000004985 -0.000001600 2 6 -0.000003805 0.000000746 0.000000963 3 6 0.000007664 0.000007736 -0.000002292 4 6 0.000028619 -0.000027668 -0.000000010 5 6 -0.000007904 0.000001798 0.000008761 6 6 0.000002097 -0.000007511 -0.000001484 7 1 0.000000002 0.000000085 0.000000175 8 1 0.000000120 0.000000285 0.000000215 9 6 -0.000014926 0.000004944 -0.000006109 10 6 -0.000031964 0.000016594 -0.000019202 11 1 -0.000000017 -0.000000222 -0.000000002 12 1 -0.000000471 -0.000000107 -0.000000119 13 16 -0.000006980 -0.000029293 0.000003164 14 8 0.000003228 0.000025577 0.000009464 15 1 0.000002787 -0.000004563 -0.000004084 16 1 0.000010908 0.000009289 0.000009302 17 1 0.000005167 -0.000000988 0.000003782 18 1 0.000003867 -0.000003313 0.000000737 19 8 -0.000001232 0.000001625 -0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031964 RMS 0.000010259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028222 RMS 0.000004991 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.01776 0.00278 0.00623 0.00833 0.01058 Eigenvalues --- 0.01243 0.01381 0.01637 0.01872 0.01993 Eigenvalues --- 0.02144 0.02279 0.02347 0.02816 0.02956 Eigenvalues --- 0.03058 0.03122 0.03815 0.04273 0.04943 Eigenvalues --- 0.05818 0.06314 0.06725 0.08253 0.10331 Eigenvalues --- 0.10750 0.10941 0.11090 0.11154 0.13883 Eigenvalues --- 0.14783 0.14981 0.16440 0.24050 0.25804 Eigenvalues --- 0.26124 0.26217 0.27169 0.27283 0.27689 Eigenvalues --- 0.28008 0.31949 0.36614 0.39446 0.42152 Eigenvalues --- 0.44777 0.50716 0.60924 0.63722 0.64438 Eigenvalues --- 0.70909 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 0.68693 0.41928 -0.26935 -0.22951 0.21659 D19 R21 A23 A28 D20 1 0.16908 0.16428 -0.10050 0.09436 0.08948 RFO step: Lambda0=1.982749832D-09 Lambda=-3.56798751D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023753 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 -0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 -0.00001 0.00000 -0.00001 -0.00001 2.75785 R7 2.59240 0.00001 0.00000 0.00001 0.00001 2.59240 R8 2.75658 -0.00001 0.00000 -0.00001 -0.00001 2.75657 R9 2.58990 0.00003 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 4.43935 0.00000 0.00000 -0.00010 -0.00010 4.43925 R14 2.04580 0.00000 0.00000 0.00001 0.00001 2.04580 R15 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R16 3.92566 0.00000 0.00000 0.00029 0.00029 3.92595 R17 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 R18 2.04803 0.00001 0.00000 0.00002 0.00002 2.04805 R19 2.74749 0.00003 0.00000 0.00004 0.00004 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R21 4.17174 -0.00001 0.00000 -0.00076 -0.00076 4.17098 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10305 0.00000 0.00000 -0.00002 -0.00002 2.10302 A9 2.12249 0.00000 0.00000 0.00004 0.00004 2.12253 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A12 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 1.71896 0.00001 0.00000 0.00008 0.00008 1.71904 A20 2.12643 0.00000 0.00000 -0.00005 -0.00005 2.12639 A21 2.14666 0.00000 0.00000 -0.00001 -0.00001 2.14665 A22 1.81120 0.00000 0.00000 0.00002 0.00002 1.81122 A23 1.50465 0.00000 0.00000 0.00005 0.00005 1.50470 A24 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A25 1.67289 0.00000 0.00000 0.00018 0.00018 1.67307 A26 2.16441 -0.00001 0.00000 -0.00003 -0.00003 2.16438 A27 2.13123 0.00000 0.00000 -0.00002 -0.00002 2.13122 A28 1.72856 0.00001 0.00000 0.00049 0.00049 1.72905 A29 1.97820 0.00000 0.00000 0.00002 0.00002 1.97823 A30 1.68588 0.00000 0.00000 -0.00002 -0.00002 1.68586 A31 1.73551 0.00000 0.00000 0.00007 0.00007 1.73557 A32 2.24701 0.00000 0.00000 -0.00005 -0.00005 2.24696 A33 2.12822 0.00000 0.00000 0.00003 0.00003 2.12825 A34 1.87612 0.00000 0.00000 0.00011 0.00011 1.87624 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14135 0.00000 0.00000 0.00002 0.00002 -3.14133 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00491 0.00000 0.00000 -0.00006 -0.00006 0.00484 D6 -3.13475 0.00000 0.00000 -0.00006 -0.00006 -3.13481 D7 -3.13754 0.00000 0.00000 -0.00005 -0.00005 -3.13759 D8 0.00600 0.00000 0.00000 -0.00005 -0.00005 0.00595 D9 0.00990 0.00000 0.00000 0.00014 0.00014 0.01004 D10 3.02960 0.00000 0.00000 0.00025 0.00025 3.02985 D11 3.13198 0.00000 0.00000 0.00013 0.00013 3.13210 D12 -0.13151 0.00000 0.00000 0.00023 0.00023 -0.13128 D13 0.01430 0.00000 0.00000 -0.00023 -0.00023 0.01407 D14 3.02266 0.00000 0.00000 -0.00018 -0.00018 3.02248 D15 -3.00396 0.00000 0.00000 -0.00033 -0.00033 -3.00428 D16 0.00440 0.00000 0.00000 -0.00028 -0.00028 0.00412 D17 -1.92287 0.00000 0.00000 0.00006 0.00006 -1.92281 D18 0.03344 0.00000 0.00000 0.00012 0.00012 0.03356 D19 2.77229 0.00000 0.00000 -0.00005 -0.00005 2.77224 D20 1.09175 0.00000 0.00000 0.00016 0.00016 1.09192 D21 3.04806 0.00001 0.00000 0.00022 0.00022 3.04828 D22 -0.49627 0.00000 0.00000 0.00005 0.00005 -0.49622 D23 -0.02971 0.00000 0.00000 0.00018 0.00018 -0.02953 D24 3.12307 0.00000 0.00000 0.00014 0.00014 3.12321 D25 -3.03864 0.00000 0.00000 0.00013 0.00013 -3.03851 D26 0.11415 0.00000 0.00000 0.00010 0.00010 0.11424 D27 -1.07924 0.00001 0.00000 0.00038 0.00038 -1.07886 D28 0.39442 0.00000 0.00000 -0.00014 -0.00014 0.39428 D29 -2.90348 -0.00001 0.00000 -0.00034 -0.00034 -2.90382 D30 1.92602 0.00001 0.00000 0.00042 0.00042 1.92644 D31 -2.88351 0.00000 0.00000 -0.00009 -0.00009 -2.88360 D32 0.10177 -0.00001 0.00000 -0.00029 -0.00029 0.10148 D33 0.02046 0.00000 0.00000 -0.00003 -0.00003 0.02043 D34 -3.12315 0.00000 0.00000 -0.00003 -0.00003 -3.12319 D35 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D36 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D37 -0.88396 0.00000 0.00000 -0.00012 -0.00012 -0.88408 D38 3.11045 0.00000 0.00000 -0.00009 -0.00009 3.11036 D39 -3.08051 0.00000 0.00000 -0.00011 -0.00011 -3.08062 D40 0.91389 0.00000 0.00000 -0.00008 -0.00008 0.91382 D41 1.25954 0.00000 0.00000 -0.00012 -0.00012 1.25942 D42 -1.02924 0.00000 0.00000 -0.00009 -0.00009 -1.02933 D43 0.98885 -0.00001 0.00000 -0.00037 -0.00037 0.98849 D44 -3.13234 0.00000 0.00000 -0.00022 -0.00022 -3.13256 D45 -0.06007 0.00000 0.00000 0.00025 0.00025 -0.05982 D46 -0.54850 0.00000 0.00000 0.00011 0.00011 -0.54839 D47 1.82001 0.00000 0.00000 0.00031 0.00031 1.82031 D48 1.33158 0.00000 0.00000 0.00017 0.00017 1.33175 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.684851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,13) 2.3492 -DE/DX = 0.0 ! ! R14 R(9,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0851 -DE/DX = 0.0 ! ! R16 R(10,14) 2.0774 -DE/DX = 0.0 ! ! R17 R(10,15) 1.0839 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0838 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4539 -DE/DX = 0.0 ! ! R20 R(13,19) 1.4279 -DE/DX = 0.0 ! ! R21 R(14,15) 2.2076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3789 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4957 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.6096 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1575 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.9025 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.4931 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3096 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,9,13) 98.4894 -DE/DX = 0.0 ! ! A20 A(3,9,17) 121.8356 -DE/DX = 0.0 ! ! A21 A(3,9,18) 122.9943 -DE/DX = 0.0 ! ! A22 A(13,9,17) 103.774 -DE/DX = 0.0 ! ! A23 A(13,9,18) 86.21 -DE/DX = 0.0 ! ! A24 A(17,9,18) 111.6106 -DE/DX = 0.0 ! ! A25 A(4,10,14) 95.8495 -DE/DX = 0.0 ! ! A26 A(4,10,15) 124.0116 -DE/DX = 0.0 ! ! A27 A(4,10,16) 122.1107 -DE/DX = 0.0 ! ! A28 A(14,10,16) 99.0389 -DE/DX = 0.0 ! ! A29 A(15,10,16) 113.3425 -DE/DX = 0.0 ! ! A30 A(9,13,14) 96.5935 -DE/DX = 0.0 ! ! A31 A(9,13,19) 99.4371 -DE/DX = 0.0 ! ! A32 A(14,13,19) 128.7442 -DE/DX = 0.0 ! ! A33 A(10,14,13) 121.9382 -DE/DX = 0.0 ! ! A34 A(13,14,15) 107.494 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9863 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8973 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2811 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6077 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7676 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.3436 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5672 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 173.5831 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.449 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -7.5351 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8193 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 173.1856 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -172.114 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.2523 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) -110.1724 -DE/DX = 0.0 ! ! D18 D(2,3,9,17) 1.9158 -DE/DX = 0.0 ! ! D19 D(2,3,9,18) 158.8405 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) 62.5528 -DE/DX = 0.0 ! ! D21 D(4,3,9,17) 174.641 -DE/DX = 0.0 ! ! D22 D(4,3,9,18) -28.4343 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.7022 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 178.9389 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) -174.101 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 6.5401 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) -61.8356 -DE/DX = 0.0 ! ! D28 D(3,4,10,15) 22.5986 -DE/DX = 0.0 ! ! D29 D(3,4,10,16) -166.3572 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) 110.3527 -DE/DX = 0.0 ! ! D31 D(5,4,10,15) -165.2131 -DE/DX = 0.0 ! ! D32 D(5,4,10,16) 5.8312 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1721 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -178.9436 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.4965 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.3878 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) -50.6471 -DE/DX = 0.0 ! ! D38 D(3,9,13,19) 178.2154 -DE/DX = 0.0 ! ! D39 D(17,9,13,14) -176.5002 -DE/DX = 0.0 ! ! D40 D(17,9,13,19) 52.3623 -DE/DX = 0.0 ! ! D41 D(18,9,13,14) 72.1664 -DE/DX = 0.0 ! ! D42 D(18,9,13,19) -58.971 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) 56.6571 -DE/DX = 0.0 ! ! D44 D(16,10,14,13) -179.4698 -DE/DX = 0.0 ! ! D45 D(9,13,14,10) -3.442 -DE/DX = 0.0 ! ! D46 D(9,13,14,15) -31.4267 -DE/DX = 0.0 ! ! D47 D(19,13,14,10) 104.2787 -DE/DX = 0.0 ! ! D48 D(19,13,14,15) 76.2939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689686 -1.213328 -0.405632 2 6 0 1.522331 -1.575543 0.177538 3 6 0 0.567974 -0.581385 0.663019 4 6 0 0.911627 0.825860 0.485796 5 6 0 2.170134 1.148901 -0.177279 6 6 0 3.024063 0.183170 -0.591939 7 1 0 3.408803 -1.956139 -0.751397 8 1 0 1.261779 -2.623214 0.322357 9 6 0 -0.662727 -0.967700 1.129999 10 6 0 0.010828 1.813766 0.787326 11 1 0 2.399732 2.206077 -0.315690 12 1 0 3.970938 0.420878 -1.071470 13 16 0 -1.980948 -0.108075 -0.614163 14 8 0 -1.416065 1.231582 -0.605693 15 1 0 -0.821064 1.687773 1.470677 16 1 0 0.152328 2.839583 0.467579 17 1 0 -0.952295 -2.009518 1.182556 18 1 0 -1.263782 -0.352019 1.791109 19 8 0 -3.267666 -0.538163 -0.168983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458257 1.461109 0.000000 4 C 2.848582 2.496941 1.459398 0.000000 5 C 2.429445 2.822789 2.503379 1.458720 0.000000 6 C 1.448008 2.437286 2.862139 2.457020 1.354169 7 H 1.090161 2.136949 3.458443 3.937772 3.391929 8 H 2.134634 1.089255 2.183228 3.470653 3.911982 9 C 3.695560 2.459905 1.371836 2.471931 3.770156 10 C 4.214585 3.760837 2.462237 1.370518 2.456646 11 H 3.432855 3.913279 3.476082 2.182162 1.090639 12 H 2.180729 3.397262 3.948816 3.456656 2.138338 13 S 4.804153 3.879847 2.890021 3.232512 4.359167 14 O 4.782761 4.138547 2.972018 2.602712 3.612645 15 H 4.925676 4.220537 2.780434 2.171429 3.457370 16 H 4.860738 4.631886 3.451663 2.152197 2.710312 17 H 4.052194 2.705950 2.149582 3.463964 4.644817 18 H 4.604066 3.444277 2.163452 2.797078 4.233095 19 O 6.000157 4.913278 3.925077 4.444748 5.693498 6 7 8 9 10 6 C 0.000000 7 H 2.179471 0.000000 8 H 3.437641 2.491516 0.000000 9 C 4.228711 4.592823 2.663970 0.000000 10 C 3.693345 5.303403 4.633343 2.882300 0.000000 11 H 2.135007 4.304893 5.002409 4.641285 2.660340 12 H 1.087670 2.463463 4.306831 5.314646 4.591049 13 S 5.013527 5.699437 4.209308 2.349205 3.102389 14 O 4.562247 5.784647 4.784515 2.901204 2.077370 15 H 4.615541 6.008950 4.923564 2.681914 1.083923 16 H 4.052897 5.923638 5.576211 3.949496 1.083772 17 H 4.875258 4.770974 2.453301 1.082589 3.962489 18 H 4.934669 5.556130 3.700542 1.085078 2.706074 19 O 6.347052 6.850189 5.010461 2.942374 4.146640 11 12 13 14 15 11 H 0.000000 12 H 2.495361 0.000000 13 S 4.963339 5.992818 0.000000 14 O 3.948930 5.467540 1.453907 0.000000 15 H 3.719311 5.570531 2.986128 2.207589 0.000000 16 H 2.462857 4.774996 3.796014 2.489465 1.811178 17 H 5.590355 5.935122 2.811016 3.730636 3.710822 18 H 4.940019 6.016146 2.521739 2.876742 2.111736 19 O 6.298553 7.357420 1.427867 2.598295 3.691766 16 17 18 19 16 H 0.000000 17 H 5.024457 0.000000 18 H 3.734090 1.792948 0.000000 19 O 4.848787 3.058183 2.809299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718728 -1.139397 -0.451191 2 6 0 1.565722 -1.555278 0.124677 3 6 0 0.584645 -0.606546 0.646436 4 6 0 0.885240 0.815401 0.513955 5 6 0 2.130113 1.197487 -0.143437 6 6 0 3.010326 0.271833 -0.593064 7 1 0 3.457896 -1.848639 -0.824097 8 1 0 1.337295 -2.614457 0.236198 9 6 0 -0.631558 -1.044616 1.105653 10 6 0 -0.043067 1.765492 0.851435 11 1 0 2.327349 2.265023 -0.248113 12 1 0 3.947202 0.553339 -1.068504 13 16 0 -1.983815 -0.168495 -0.603902 14 8 0 -1.459118 1.186510 -0.553928 15 1 0 -0.867295 1.592393 1.533764 16 1 0 0.066113 2.804971 0.564863 17 1 0 -0.889639 -2.095809 1.125274 18 1 0 -1.247298 -0.469121 1.789074 19 8 0 -3.254816 -0.651264 -0.167673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112104 0.6909061 0.5919969 ********************************************************************** 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 -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59376 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03881 -0.01313 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21089 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29032 -0.16800 0.37553 -0.14885 2 1PX -0.00532 -0.08266 0.03737 -0.01597 0.09560 3 1PY 0.00230 0.06401 -0.03372 0.06205 0.10136 4 1PZ 0.00229 0.04142 -0.01942 0.00852 -0.04710 5 2 C 1S 0.02044 0.31346 -0.15244 0.15307 -0.36894 6 1PX -0.01011 0.00932 -0.02578 0.16204 0.04619 7 1PY 0.00878 0.11231 -0.04617 0.01503 -0.01341 8 1PZ 0.00328 -0.00476 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06749 0.38688 -0.10623 -0.27086 -0.31986 10 1PX -0.02935 0.04236 -0.05034 0.15112 0.04395 11 1PY 0.00788 0.04436 0.00585 -0.07190 0.19085 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00615 13 4 C 1S 0.04704 0.38661 -0.09400 -0.29622 0.27739 14 1PX -0.02076 0.01399 -0.05369 0.17129 0.05057 15 1PY -0.01161 -0.05880 0.02787 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07354 -0.03552 17 5 C 1S 0.01234 0.31326 -0.14649 0.12573 0.39194 18 1PX -0.00714 -0.03503 -0.00817 0.14048 -0.02505 19 1PY -0.00487 -0.10194 0.05339 -0.09070 0.00507 20 1PZ 0.00258 0.01689 0.00181 -0.06993 0.01298 21 6 C 1S 0.00692 0.28441 -0.16349 0.35598 0.19458 22 1PX -0.00475 -0.10050 0.04691 -0.03777 -0.05235 23 1PY -0.00079 -0.01983 0.01454 -0.06051 0.13275 24 1PZ 0.00206 0.05062 -0.02436 0.01932 0.02719 25 7 H 1S 0.00148 0.08374 -0.05257 0.14490 -0.06083 26 8 H 1S 0.00777 0.09557 -0.04694 0.04021 -0.16972 27 9 C 1S 0.09246 0.17709 -0.02950 -0.29948 -0.30798 28 1PX -0.01508 0.09344 -0.01918 -0.07317 -0.10423 29 1PY 0.02791 0.04499 0.00926 -0.06396 0.01427 30 1PZ -0.02721 -0.03523 0.00461 0.01834 0.03989 31 10 C 1S 0.03904 0.20252 0.00409 -0.35201 0.29779 32 1PX -0.00705 0.05691 -0.03672 -0.04906 0.08984 33 1PY -0.02377 -0.08027 0.00047 0.08843 -0.01649 34 1PZ -0.00397 -0.02790 -0.00590 0.00475 -0.03661 35 11 H 1S 0.00348 0.09742 -0.04405 0.02714 0.18068 36 12 H 1S 0.00115 0.08084 -0.05039 0.13529 0.07829 37 13 S 1S 0.62414 -0.03484 0.04114 0.03670 -0.00784 38 1PX -0.15317 0.15572 0.28710 -0.00748 -0.03910 39 1PY 0.12471 0.09553 0.32008 0.08972 0.01914 40 1PZ 0.11732 -0.01006 -0.05768 -0.04702 -0.01498 41 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 42 1D+1 -0.02965 0.01634 0.02716 -0.00320 -0.00484 43 1D-1 -0.01113 0.00665 0.01363 0.00006 0.00207 44 1D+2 0.00544 -0.02482 -0.07261 -0.01773 0.00298 45 1D-2 0.07481 -0.00616 0.00817 0.01074 0.00621 46 14 O 1S 0.40309 0.17254 0.59196 0.15126 0.03338 47 1PX -0.10524 0.01915 -0.04836 -0.06495 0.01666 48 1PY -0.21448 -0.04584 -0.17573 -0.05214 0.01447 49 1PZ 0.01631 0.01603 -0.00726 -0.04668 0.01551 50 15 H 1S 0.03051 0.07832 0.01712 -0.15478 0.09020 51 16 H 1S 0.00919 0.06776 0.00088 -0.12347 0.14048 52 17 H 1S 0.03372 0.05442 -0.01886 -0.10066 -0.13834 53 18 H 1S 0.05520 0.06381 -0.00566 -0.13605 -0.09490 54 19 O 1S 0.47646 -0.24429 -0.49693 -0.03436 0.04955 55 1PX 0.23619 -0.07420 -0.13656 -0.01028 0.00387 56 1PY 0.11710 -0.02572 -0.02516 0.01212 0.00986 57 1PZ -0.06830 0.03246 0.05103 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26574 0.10563 0.14536 -0.19178 2 1PX -0.08554 0.18382 0.14757 0.00133 -0.05212 3 1PY -0.16065 0.08746 0.17028 -0.11663 0.12764 4 1PZ 0.04255 -0.09420 -0.07209 -0.00366 0.02523 5 2 C 1S 0.26834 -0.20911 -0.29715 -0.04858 0.12730 6 1PX 0.17807 0.11896 0.02563 0.16419 -0.19341 7 1PY -0.03349 -0.05225 0.20078 -0.04619 0.03839 8 1PZ -0.08747 -0.06515 -0.00815 -0.09060 0.09392 9 3 C 1S -0.15309 -0.16656 0.20024 -0.16263 0.13018 10 1PX 0.14890 -0.23833 0.02312 -0.05170 0.10688 11 1PY 0.04240 -0.03096 0.31808 0.09729 -0.10793 12 1PZ -0.06093 0.10571 0.00153 0.00067 -0.07643 13 4 C 1S 0.10516 -0.20157 0.22715 0.13981 -0.15585 14 1PX -0.14443 -0.18321 -0.10333 0.08938 -0.12487 15 1PY 0.13545 0.11246 -0.28260 0.08300 -0.06006 16 1PZ 0.06298 0.08346 0.06119 -0.03756 0.06839 17 5 C 1S -0.29640 -0.17198 -0.28255 0.08113 -0.10916 18 1PX -0.14320 0.15736 -0.06828 -0.15529 0.19431 19 1PY 0.05001 -0.02311 -0.18796 0.05888 -0.06535 20 1PZ 0.07049 -0.08489 0.03769 0.08279 -0.10098 21 6 C 1S -0.25336 0.30969 0.09789 -0.16776 0.18875 22 1PX 0.03512 0.12681 0.06215 -0.05785 0.07493 23 1PY -0.20857 -0.13695 -0.22855 -0.06898 0.10498 24 1PZ -0.01927 -0.06666 -0.03096 0.02955 -0.03905 25 7 H 1S 0.15553 0.17755 0.05647 0.11264 -0.16633 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02139 0.06553 27 9 C 1S -0.32728 0.32719 -0.16772 0.10093 -0.24096 28 1PX -0.03949 -0.09166 0.07831 -0.16432 0.11448 29 1PY 0.00041 0.01056 0.15469 0.00902 0.03074 30 1PZ 0.01144 0.05287 -0.03178 0.01545 -0.11696 31 10 C 1S 0.37824 0.26296 -0.15398 -0.11632 0.20964 32 1PX 0.01653 -0.09879 0.03099 0.14310 -0.11436 33 1PY 0.00058 0.04044 -0.18319 -0.06411 0.09305 34 1PZ -0.00079 0.05378 0.00328 -0.01967 0.09792 35 11 H 1S -0.12272 -0.06709 -0.24894 0.04960 -0.06185 36 12 H 1S -0.12188 0.19839 0.04965 -0.12425 0.15279 37 13 S 1S -0.03711 0.01417 0.00802 0.41397 0.31690 38 1PX -0.04396 0.04525 -0.00496 0.07478 0.00699 39 1PY 0.01865 -0.04692 0.01636 -0.03753 -0.00530 40 1PZ -0.01787 0.06677 -0.02189 0.00015 -0.04347 41 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 42 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 43 1D-1 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1.06149 25 7 H 1S 0.85873 26 8 H 1S 0.83941 27 9 C 1S 1.12853 28 1PX 1.08291 29 1PY 1.17445 30 1PZ 1.15754 31 10 C 1S 1.13749 32 1PX 0.96647 33 1PY 1.06764 34 1PZ 0.91759 35 11 H 1S 0.85668 36 12 H 1S 0.84552 37 13 S 1S 1.88048 38 1PX 0.80204 39 1PY 0.82766 40 1PZ 0.81835 41 1D 0 0.07276 42 1D+1 0.05373 43 1D-1 0.04770 44 1D+2 0.09634 45 1D-2 0.20284 46 14 O 1S 1.88481 47 1PX 1.62243 48 1PY 1.50556 49 1PZ 1.62595 50 15 H 1S 0.85242 51 16 H 1S 0.85222 52 17 H 1S 0.82331 53 18 H 1S 0.82142 54 19 O 1S 1.87490 55 1PX 1.49499 56 1PY 1.62546 57 1PZ 1.63782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055114 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795521 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142528 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069778 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221141 7 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839415 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.543423 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089192 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856678 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845516 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801895 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638751 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852417 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852222 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823310 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821423 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.633166 Mulliken charges: 1 1 C -0.055114 2 C -0.259781 3 C 0.204479 4 C -0.142528 5 C -0.069778 6 C -0.221141 7 H 0.141272 8 H 0.160585 9 C -0.543423 10 C -0.089192 11 H 0.143322 12 H 0.154484 13 S 1.198105 14 O -0.638751 15 H 0.147583 16 H 0.147778 17 H 0.176690 18 H 0.178577 19 O -0.633166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086157 2 C -0.099196 3 C 0.204479 4 C -0.142528 5 C 0.073545 6 C -0.066657 9 C -0.188157 10 C 0.206168 13 S 1.198105 14 O -0.638751 19 O -0.633166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8192 Y= 0.5588 Z= -0.3808 Tot= 2.8992 N-N= 3.373189404418D+02 E-N=-6.031545444500D+02 KE=-3.430483230150D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168752 -0.903639 2 O -1.101672 -1.079773 3 O -1.080583 -0.893143 4 O -1.018450 -1.014061 5 O -0.992427 -1.003333 6 O -0.905681 -0.908853 7 O -0.848900 -0.859794 8 O -0.775888 -0.777236 9 O -0.747676 -0.660422 10 O -0.716779 -0.679400 11 O -0.636853 -0.621376 12 O -0.613527 -0.578994 13 O -0.593755 -0.609628 14 O -0.561425 -0.453696 15 O -0.544897 -0.420739 16 O -0.540175 -0.425733 17 O -0.531513 -0.525536 18 O -0.518630 -0.427117 19 O -0.513114 -0.530818 20 O -0.496813 -0.469524 21 O -0.481652 -0.445780 22 O -0.457802 -0.442631 23 O -0.443682 -0.332521 24 O -0.436208 -0.436609 25 O -0.427626 -0.277568 26 O -0.401406 -0.384039 27 O -0.380384 -0.366196 28 O -0.343875 -0.288688 29 O -0.312836 -0.335568 30 V -0.038810 -0.289058 31 V -0.013125 -0.177964 32 V 0.022819 -0.163504 33 V 0.030639 -0.238982 34 V 0.040730 -0.195734 35 V 0.088666 -0.205864 36 V 0.100923 -0.068887 37 V 0.138647 -0.214493 38 V 0.140119 -0.210254 39 V 0.156068 -0.225795 40 V 0.165495 -0.197087 41 V 0.179591 -0.216214 42 V 0.185512 -0.207825 43 V 0.189869 -0.214372 44 V 0.203154 -0.217387 45 V 0.205691 -0.239013 46 V 0.209847 -0.244556 47 V 0.210885 -0.255899 48 V 0.212365 -0.238430 49 V 0.219700 -0.221969 50 V 0.221234 -0.212581 51 V 0.222691 -0.224489 52 V 0.234458 -0.256053 53 V 0.279225 -0.063808 54 V 0.288625 -0.119640 55 V 0.294518 -0.095715 56 V 0.299866 -0.102748 57 V 0.331069 -0.035814 Total kinetic energy from orbitals=-3.430483230150D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115||0,1|C,2.6896856214,-1.2133282826,-0.4056315666|C,1.522330 7024,-1.5755425139,0.1775376044|C,0.567974206,-0.5813847646,0.66301905 44|C,0.9116274688,0.8258595315,0.4857956681|C,2.1701343102,1.148900875 1,-0.1772789384|C,3.0240631318,0.1831700359,-0.591939468|H,3.408802930 3,-1.9561389363,-0.7513974433|H,1.2617787157,-2.6232144551,0.322356926 7|C,-0.6627268996,-0.967699587,1.1299994253|C,0.0108283595,1.813766054 7,0.7873258351|H,2.3997318793,2.2060766414,-0.3156896812|H,3.970938134 8,0.4208778388,-1.0714697191|S,-1.9809475667,-0.1080751505,-0.61416347 05|O,-1.4160651182,1.2315818295,-0.6056931883|H,-0.8210639596,1.687772 6974,1.4706773207|H,0.1523279705,2.8395832192,0.4675788853|H,-0.952294 8152,-2.0095184314,1.182555517|H,-1.2637815523,-0.35201947,1.791108503 6|O,-3.2676655193,-0.5381631319,-0.1689832654||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0037278|RMSD=3.298e-009|RMSF=1.026e-005|Dipole=1.115 8712,0.1816186,-0.1511732|PG=C01 [X(C8H8O2S1)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:25:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115.chk" --------------------------------------------------- Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115 --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6896856214,-1.2133282826,-0.4056315666 C,0,1.5223307024,-1.5755425139,0.1775376044 C,0,0.567974206,-0.5813847646,0.6630190544 C,0,0.9116274688,0.8258595315,0.4857956681 C,0,2.1701343102,1.1489008751,-0.1772789384 C,0,3.0240631318,0.1831700359,-0.591939468 H,0,3.4088029303,-1.9561389363,-0.7513974433 H,0,1.2617787157,-2.6232144551,0.3223569267 C,0,-0.6627268996,-0.967699587,1.1299994253 C,0,0.0108283595,1.8137660547,0.7873258351 H,0,2.3997318793,2.2060766414,-0.3156896812 H,0,3.9709381348,0.4208778388,-1.0714697191 S,0,-1.9809475667,-0.1080751505,-0.6141634705 O,0,-1.4160651182,1.2315818295,-0.6056931883 H,0,-0.8210639596,1.6877726974,1.4706773207 H,0,0.1523279705,2.8395832192,0.4675788853 H,0,-0.9522948152,-2.0095184314,1.182555517 H,0,-1.2637815523,-0.35201947,1.7911085036 O,0,-3.2676655193,-0.5381631319,-0.1689832654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.3492 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.0851 calculate D2E/DX2 analytically ! ! R16 R(10,14) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.4279 calculate D2E/DX2 analytically ! ! R21 R(14,15) 2.2076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3789 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.002 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5125 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4957 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.6096 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1575 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.9025 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.4931 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.9987 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.3096 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1833 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.9389 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,9,13) 98.4894 calculate D2E/DX2 analytically ! ! A20 A(3,9,17) 121.8356 calculate D2E/DX2 analytically ! ! A21 A(3,9,18) 122.9943 calculate D2E/DX2 analytically ! ! A22 A(13,9,17) 103.774 calculate D2E/DX2 analytically ! ! A23 A(13,9,18) 86.21 calculate D2E/DX2 analytically ! ! A24 A(17,9,18) 111.6106 calculate D2E/DX2 analytically ! ! A25 A(4,10,14) 95.8495 calculate D2E/DX2 analytically ! ! A26 A(4,10,15) 124.0116 calculate D2E/DX2 analytically ! ! A27 A(4,10,16) 122.1107 calculate D2E/DX2 analytically ! ! A28 A(14,10,16) 99.0389 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 113.3425 calculate D2E/DX2 analytically ! ! A30 A(9,13,14) 96.5935 calculate D2E/DX2 analytically ! ! A31 A(9,13,19) 99.4371 calculate D2E/DX2 analytically ! ! A32 A(14,13,19) 128.7442 calculate D2E/DX2 analytically ! ! A33 A(10,14,13) 121.9382 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 107.494 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1533 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9863 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8973 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2811 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6077 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7676 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.3436 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5672 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 173.5831 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.449 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -7.5351 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8193 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 173.1856 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -172.114 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.2523 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,13) -110.1724 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,17) 1.9158 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,18) 158.8405 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,13) 62.5528 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,17) 174.641 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,18) -28.4343 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.7022 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 178.9389 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) -174.101 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) 6.5401 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,14) -61.8356 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,15) 22.5986 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,16) -166.3572 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,14) 110.3527 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,15) -165.2131 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,16) 5.8312 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.1721 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -178.9436 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.4965 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.3878 calculate D2E/DX2 analytically ! ! D37 D(3,9,13,14) -50.6471 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,19) 178.2154 calculate D2E/DX2 analytically ! ! D39 D(17,9,13,14) -176.5002 calculate D2E/DX2 analytically ! ! D40 D(17,9,13,19) 52.3623 calculate D2E/DX2 analytically ! ! D41 D(18,9,13,14) 72.1664 calculate D2E/DX2 analytically ! ! D42 D(18,9,13,19) -58.971 calculate D2E/DX2 analytically ! ! D43 D(4,10,14,13) 56.6571 calculate D2E/DX2 analytically ! ! D44 D(16,10,14,13) -179.4698 calculate D2E/DX2 analytically ! ! D45 D(9,13,14,10) -3.442 calculate D2E/DX2 analytically ! ! D46 D(9,13,14,15) -31.4267 calculate D2E/DX2 analytically ! ! D47 D(19,13,14,10) 104.2787 calculate D2E/DX2 analytically ! ! D48 D(19,13,14,15) 76.2939 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 2.689686 -1.213328 -0.405632 2 6 0 1.522331 -1.575543 0.177538 3 6 0 0.567974 -0.581385 0.663019 4 6 0 0.911627 0.825860 0.485796 5 6 0 2.170134 1.148901 -0.177279 6 6 0 3.024063 0.183170 -0.591939 7 1 0 3.408803 -1.956139 -0.751397 8 1 0 1.261779 -2.623214 0.322357 9 6 0 -0.662727 -0.967700 1.129999 10 6 0 0.010828 1.813766 0.787326 11 1 0 2.399732 2.206077 -0.315690 12 1 0 3.970938 0.420878 -1.071470 13 16 0 -1.980948 -0.108075 -0.614163 14 8 0 -1.416065 1.231582 -0.605693 15 1 0 -0.821064 1.687773 1.470677 16 1 0 0.152328 2.839583 0.467579 17 1 0 -0.952295 -2.009518 1.182556 18 1 0 -1.263782 -0.352019 1.791109 19 8 0 -3.267666 -0.538163 -0.168983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458257 1.461109 0.000000 4 C 2.848582 2.496941 1.459398 0.000000 5 C 2.429445 2.822789 2.503379 1.458720 0.000000 6 C 1.448008 2.437286 2.862139 2.457020 1.354169 7 H 1.090161 2.136949 3.458443 3.937772 3.391929 8 H 2.134634 1.089255 2.183228 3.470653 3.911982 9 C 3.695560 2.459905 1.371836 2.471931 3.770156 10 C 4.214585 3.760837 2.462237 1.370518 2.456646 11 H 3.432855 3.913279 3.476082 2.182162 1.090639 12 H 2.180729 3.397262 3.948816 3.456656 2.138338 13 S 4.804153 3.879847 2.890021 3.232512 4.359167 14 O 4.782761 4.138547 2.972018 2.602712 3.612645 15 H 4.925676 4.220537 2.780434 2.171429 3.457370 16 H 4.860738 4.631886 3.451663 2.152197 2.710312 17 H 4.052194 2.705950 2.149582 3.463964 4.644817 18 H 4.604066 3.444277 2.163452 2.797078 4.233095 19 O 6.000157 4.913278 3.925077 4.444748 5.693498 6 7 8 9 10 6 C 0.000000 7 H 2.179471 0.000000 8 H 3.437641 2.491516 0.000000 9 C 4.228711 4.592823 2.663970 0.000000 10 C 3.693345 5.303403 4.633343 2.882300 0.000000 11 H 2.135007 4.304893 5.002409 4.641285 2.660340 12 H 1.087670 2.463463 4.306831 5.314646 4.591049 13 S 5.013527 5.699437 4.209308 2.349205 3.102389 14 O 4.562247 5.784647 4.784515 2.901204 2.077370 15 H 4.615541 6.008950 4.923564 2.681914 1.083923 16 H 4.052897 5.923638 5.576211 3.949496 1.083772 17 H 4.875258 4.770974 2.453301 1.082589 3.962489 18 H 4.934669 5.556130 3.700542 1.085078 2.706074 19 O 6.347052 6.850189 5.010461 2.942374 4.146640 11 12 13 14 15 11 H 0.000000 12 H 2.495361 0.000000 13 S 4.963339 5.992818 0.000000 14 O 3.948930 5.467540 1.453907 0.000000 15 H 3.719311 5.570531 2.986128 2.207589 0.000000 16 H 2.462857 4.774996 3.796014 2.489465 1.811178 17 H 5.590355 5.935122 2.811016 3.730636 3.710822 18 H 4.940019 6.016146 2.521739 2.876742 2.111736 19 O 6.298553 7.357420 1.427867 2.598295 3.691766 16 17 18 19 16 H 0.000000 17 H 5.024457 0.000000 18 H 3.734090 1.792948 0.000000 19 O 4.848787 3.058183 2.809299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718728 -1.139397 -0.451191 2 6 0 1.565722 -1.555278 0.124677 3 6 0 0.584645 -0.606546 0.646436 4 6 0 0.885240 0.815401 0.513955 5 6 0 2.130113 1.197487 -0.143437 6 6 0 3.010326 0.271833 -0.593064 7 1 0 3.457896 -1.848639 -0.824097 8 1 0 1.337295 -2.614457 0.236198 9 6 0 -0.631558 -1.044616 1.105653 10 6 0 -0.043067 1.765492 0.851435 11 1 0 2.327349 2.265023 -0.248113 12 1 0 3.947202 0.553339 -1.068504 13 16 0 -1.983815 -0.168495 -0.603902 14 8 0 -1.459118 1.186510 -0.553928 15 1 0 -0.867295 1.592393 1.533764 16 1 0 0.066113 2.804971 0.564863 17 1 0 -0.889639 -2.095809 1.125274 18 1 0 -1.247298 -0.469121 1.789074 19 8 0 -3.254816 -0.651264 -0.167673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112104 0.6909061 0.5919969 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137651804216 -2.153147906637 -0.852626575693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.958786389694 -2.939049664453 0.235604729806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.104818243913 -1.146206211170 1.221586528007 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 1.672860966428 1.540884435477 0.971234849464 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 4.025329699374 2.262922046975 -0.271057279390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.688691301225 0.513689828061 -1.120727889191 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 6.534475910819 -3.493420548220 -1.557317100529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.527121162198 -4.940608073485 0.446349821999 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 C9 Shell 9 SP 6 bf 27 - 30 -1.193472423727 -1.974037337958 2.089381230896 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 C10 Shell 10 SP 6 bf 31 - 34 -0.081384581989 3.336296161131 1.608978890351 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 H11 Shell 11 S 6 bf 35 - 35 4.398052968495 4.280273369048 -0.468866012377 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 7.459130780717 1.045658838322 -2.019180724690 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.748867252776 -0.318410115948 -1.141210096601 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 O14 Shell 14 SP 6 bf 46 - 49 -2.757333694811 2.242179529178 -1.046771892133 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 H15 Shell 15 S 6 bf 50 - 50 -1.638950752404 3.009186716782 2.898393387992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 0.124935295925 5.300627469477 1.067436176940 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 H17 Shell 17 S 6 bf 52 - 52 -1.681173607213 -3.960505149381 2.126460395909 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 -2.357052439465 -0.886510812111 3.380860087642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.150710263872 -1.230710537155 -0.316855781963 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3189404418 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO unfrozen TS PM6 optimisation ex 3 jjr115.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) = -0.372776523972E-02 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59376 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03881 -0.01313 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21089 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29032 -0.16800 0.37553 -0.14885 2 1PX -0.00532 -0.08266 0.03737 -0.01597 0.09560 3 1PY 0.00230 0.06401 -0.03372 0.06205 0.10136 4 1PZ 0.00229 0.04142 -0.01942 0.00852 -0.04710 5 2 C 1S 0.02044 0.31346 -0.15244 0.15307 -0.36894 6 1PX -0.01011 0.00932 -0.02578 0.16204 0.04619 7 1PY 0.00878 0.11231 -0.04617 0.01503 -0.01341 8 1PZ 0.00328 -0.00476 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06749 0.38688 -0.10623 -0.27086 -0.31986 10 1PX -0.02935 0.04236 -0.05034 0.15112 0.04395 11 1PY 0.00788 0.04436 0.00585 -0.07190 0.19085 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00615 13 4 C 1S 0.04704 0.38661 -0.09400 -0.29622 0.27739 14 1PX -0.02076 0.01399 -0.05369 0.17129 0.05057 15 1PY -0.01161 -0.05880 0.02787 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07354 -0.03552 17 5 C 1S 0.01234 0.31326 -0.14649 0.12573 0.39194 18 1PX -0.00714 -0.03503 -0.00817 0.14048 -0.02505 19 1PY -0.00487 -0.10194 0.05339 -0.09070 0.00507 20 1PZ 0.00258 0.01689 0.00181 -0.06993 0.01298 21 6 C 1S 0.00692 0.28441 -0.16349 0.35598 0.19458 22 1PX -0.00475 -0.10050 0.04691 -0.03777 -0.05235 23 1PY -0.00079 -0.01983 0.01454 -0.06051 0.13275 24 1PZ 0.00206 0.05062 -0.02436 0.01932 0.02719 25 7 H 1S 0.00148 0.08374 -0.05257 0.14490 -0.06083 26 8 H 1S 0.00777 0.09557 -0.04694 0.04021 -0.16972 27 9 C 1S 0.09246 0.17709 -0.02950 -0.29948 -0.30798 28 1PX -0.01508 0.09344 -0.01918 -0.07317 -0.10423 29 1PY 0.02791 0.04499 0.00926 -0.06396 0.01427 30 1PZ -0.02721 -0.03523 0.00461 0.01834 0.03989 31 10 C 1S 0.03904 0.20252 0.00409 -0.35201 0.29779 32 1PX -0.00705 0.05691 -0.03672 -0.04906 0.08984 33 1PY -0.02377 -0.08027 0.00047 0.08843 -0.01649 34 1PZ -0.00397 -0.02790 -0.00590 0.00475 -0.03661 35 11 H 1S 0.00348 0.09742 -0.04405 0.02714 0.18068 36 12 H 1S 0.00115 0.08084 -0.05039 0.13529 0.07829 37 13 S 1S 0.62414 -0.03484 0.04114 0.03670 -0.00784 38 1PX -0.15317 0.15572 0.28710 -0.00748 -0.03910 39 1PY 0.12471 0.09553 0.32008 0.08972 0.01914 40 1PZ 0.11732 -0.01006 -0.05768 -0.04702 -0.01498 41 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 42 1D+1 -0.02965 0.01634 0.02716 -0.00320 -0.00484 43 1D-1 -0.01113 0.00665 0.01363 0.00006 0.00207 44 1D+2 0.00544 -0.02482 -0.07261 -0.01773 0.00298 45 1D-2 0.07481 -0.00616 0.00817 0.01074 0.00621 46 14 O 1S 0.40309 0.17254 0.59196 0.15126 0.03338 47 1PX -0.10524 0.01915 -0.04836 -0.06495 0.01666 48 1PY -0.21448 -0.04584 -0.17573 -0.05214 0.01447 49 1PZ 0.01631 0.01603 -0.00726 -0.04668 0.01551 50 15 H 1S 0.03051 0.07832 0.01712 -0.15478 0.09020 51 16 H 1S 0.00919 0.06776 0.00088 -0.12347 0.14048 52 17 H 1S 0.03372 0.05442 -0.01886 -0.10066 -0.13834 53 18 H 1S 0.05520 0.06381 -0.00566 -0.13605 -0.09490 54 19 O 1S 0.47646 -0.24429 -0.49693 -0.03436 0.04955 55 1PX 0.23619 -0.07420 -0.13656 -0.01028 0.00387 56 1PY 0.11710 -0.02572 -0.02516 0.01212 0.00986 57 1PZ -0.06830 0.03246 0.05103 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26574 0.10563 0.14536 -0.19178 2 1PX -0.08554 0.18382 0.14757 0.00133 -0.05212 3 1PY -0.16065 0.08746 0.17028 -0.11663 0.12764 4 1PZ 0.04255 -0.09420 -0.07209 -0.00366 0.02523 5 2 C 1S 0.26834 -0.20911 -0.29715 -0.04858 0.12730 6 1PX 0.17807 0.11896 0.02563 0.16419 -0.19341 7 1PY -0.03349 -0.05225 0.20078 -0.04619 0.03839 8 1PZ -0.08747 -0.06515 -0.00815 -0.09060 0.09392 9 3 C 1S -0.15309 -0.16656 0.20024 -0.16263 0.13018 10 1PX 0.14890 -0.23833 0.02312 -0.05170 0.10688 11 1PY 0.04240 -0.03096 0.31808 0.09729 -0.10793 12 1PZ -0.06093 0.10571 0.00153 0.00067 -0.07643 13 4 C 1S 0.10516 -0.20157 0.22715 0.13981 -0.15585 14 1PX -0.14443 -0.18321 -0.10333 0.08938 -0.12487 15 1PY 0.13545 0.11246 -0.28260 0.08300 -0.06006 16 1PZ 0.06298 0.08346 0.06119 -0.03756 0.06839 17 5 C 1S -0.29640 -0.17198 -0.28255 0.08113 -0.10916 18 1PX -0.14320 0.15736 -0.06828 -0.15529 0.19431 19 1PY 0.05001 -0.02311 -0.18796 0.05888 -0.06535 20 1PZ 0.07049 -0.08489 0.03769 0.08279 -0.10098 21 6 C 1S -0.25336 0.30969 0.09789 -0.16776 0.18875 22 1PX 0.03512 0.12681 0.06215 -0.05785 0.07493 23 1PY -0.20857 -0.13695 -0.22855 -0.06898 0.10498 24 1PZ -0.01927 -0.06666 -0.03096 0.02955 -0.03905 25 7 H 1S 0.15553 0.17755 0.05647 0.11264 -0.16633 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02139 0.06553 27 9 C 1S -0.32728 0.32719 -0.16772 0.10093 -0.24096 28 1PX -0.03949 -0.09166 0.07831 -0.16432 0.11448 29 1PY 0.00041 0.01056 0.15469 0.00902 0.03074 30 1PZ 0.01144 0.05287 -0.03178 0.01545 -0.11696 31 10 C 1S 0.37824 0.26296 -0.15398 -0.11632 0.20964 32 1PX 0.01653 -0.09879 0.03099 0.14310 -0.11436 33 1PY 0.00058 0.04044 -0.18319 -0.06411 0.09305 34 1PZ -0.00079 0.05378 0.00328 -0.01967 0.09792 35 11 H 1S -0.12272 -0.06709 -0.24894 0.04960 -0.06185 36 12 H 1S -0.12188 0.19839 0.04965 -0.12425 0.15279 37 13 S 1S -0.03711 0.01417 0.00802 0.41397 0.31690 38 1PX -0.04396 0.04525 -0.00496 0.07478 0.00699 39 1PY 0.01865 -0.04692 0.01636 -0.03753 -0.00530 40 1PZ -0.01787 0.06677 -0.02189 0.00015 -0.04347 41 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 42 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 43 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 44 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00242 45 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 46 14 O 1S 0.05049 -0.04615 -0.03677 -0.41150 -0.30338 47 1PX 0.03125 0.04678 -0.00924 -0.08626 -0.05601 48 1PY 0.03600 0.02006 -0.03595 -0.24661 -0.16205 49 1PZ 0.03225 0.06667 -0.02042 -0.03963 0.01663 50 15 H 1S 0.16104 0.18873 -0.07486 -0.11655 0.17113 51 16 H 1S 0.17367 0.12866 -0.17569 -0.08337 0.13066 52 17 H 1S -0.14468 0.15788 -0.17706 0.06747 -0.15043 53 18 H 1S -0.12880 0.21035 -0.07592 0.10790 -0.17718 54 19 O 1S 0.06762 -0.04544 0.00975 -0.41218 -0.29635 55 1PX -0.00663 0.01564 -0.00518 0.19170 0.15642 56 1PY 0.00847 -0.01254 0.00732 0.05162 0.06852 57 1PZ -0.00957 0.02528 -0.01154 -0.04637 -0.07749 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59376 -0.56143 -0.54490 1 1 C 1S 0.03268 -0.03114 0.18268 0.00425 -0.02843 2 1PX 0.27513 -0.12694 0.10999 0.00944 0.16890 3 1PY -0.18978 -0.27659 -0.12775 0.00340 -0.10029 4 1PZ 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41 42 43 44 45 41 1D 0 0.07276 42 1D+1 0.00000 0.05373 43 1D-1 0.00000 0.00000 0.04770 44 1D+2 0.00000 0.00000 0.00000 0.09634 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.20284 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.88481 47 1PX 0.00000 1.62243 48 1PY 0.00000 0.00000 1.50556 49 1PZ 0.00000 0.00000 0.00000 1.62595 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85242 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.85222 52 17 H 1S 0.00000 0.82331 53 18 H 1S 0.00000 0.00000 0.82142 54 19 O 1S 0.00000 0.00000 0.00000 1.87490 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49499 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.62546 57 1PZ 0.00000 1.63782 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00227 4 1PZ 0.94546 5 2 C 1S 1.11340 6 1PX 1.01335 7 1PY 1.07768 8 1PZ 1.05535 9 3 C 1S 1.08877 10 1PX 0.90552 11 1PY 0.92934 12 1PZ 0.87189 13 4 C 1S 1.08698 14 1PX 0.99506 15 1PY 0.97831 16 1PZ 1.08217 17 5 C 1S 1.10996 18 1PX 0.96135 19 1PY 1.05514 20 1PZ 0.94333 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98728 24 1PZ 1.06149 25 7 H 1S 0.85873 26 8 H 1S 0.83941 27 9 C 1S 1.12853 28 1PX 1.08291 29 1PY 1.17445 30 1PZ 1.15754 31 10 C 1S 1.13749 32 1PX 0.96647 33 1PY 1.06764 34 1PZ 0.91759 35 11 H 1S 0.85668 36 12 H 1S 0.84552 37 13 S 1S 1.88048 38 1PX 0.80204 39 1PY 0.82766 40 1PZ 0.81835 41 1D 0 0.07276 42 1D+1 0.05373 43 1D-1 0.04770 44 1D+2 0.09634 45 1D-2 0.20284 46 14 O 1S 1.88481 47 1PX 1.62243 48 1PY 1.50556 49 1PZ 1.62595 50 15 H 1S 0.85242 51 16 H 1S 0.85222 52 17 H 1S 0.82331 53 18 H 1S 0.82142 54 19 O 1S 1.87490 55 1PX 1.49499 56 1PY 1.62546 57 1PZ 1.63782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055114 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795521 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142528 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069778 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221141 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839415 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.543423 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089192 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856678 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845516 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801895 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638751 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852417 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852222 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823310 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821423 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.633166 Mulliken charges: 1 1 C -0.055114 2 C -0.259781 3 C 0.204479 4 C -0.142528 5 C -0.069778 6 C -0.221141 7 H 0.141272 8 H 0.160585 9 C -0.543423 10 C -0.089192 11 H 0.143322 12 H 0.154484 13 S 1.198105 14 O -0.638751 15 H 0.147583 16 H 0.147778 17 H 0.176690 18 H 0.178577 19 O -0.633166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086157 2 C -0.099196 3 C 0.204479 4 C -0.142528 5 C 0.073545 6 C -0.066657 9 C -0.188157 10 C 0.206168 13 S 1.198105 14 O -0.638751 19 O -0.633166 APT charges: 1 1 C 0.118540 2 C -0.407747 3 C 0.488835 4 C -0.430145 5 C 0.039199 6 C -0.438978 7 H 0.172895 8 H 0.183926 9 C -0.885413 10 C 0.039324 11 H 0.161253 12 H 0.200999 13 S 1.399737 14 O -0.536266 15 H 0.129428 16 H 0.185751 17 H 0.227713 18 H 0.186794 19 O -0.835862 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291434 2 C -0.223821 3 C 0.488835 4 C -0.430145 5 C 0.200452 6 C -0.237978 9 C -0.470905 10 C 0.354503 13 S 1.399737 14 O -0.536266 19 O -0.835862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8192 Y= 0.5588 Z= -0.3808 Tot= 2.8992 N-N= 3.373189404418D+02 E-N=-6.031545444514D+02 KE=-3.430483230175D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168752 -0.903639 2 O -1.101672 -1.079773 3 O -1.080583 -0.893143 4 O -1.018450 -1.014061 5 O -0.992427 -1.003333 6 O -0.905681 -0.908853 7 O -0.848900 -0.859794 8 O -0.775888 -0.777236 9 O -0.747676 -0.660422 10 O -0.716779 -0.679400 11 O -0.636853 -0.621376 12 O -0.613527 -0.578994 13 O -0.593755 -0.609628 14 O -0.561425 -0.453696 15 O -0.544897 -0.420739 16 O -0.540175 -0.425733 17 O -0.531513 -0.525536 18 O -0.518630 -0.427117 19 O -0.513114 -0.530818 20 O -0.496813 -0.469524 21 O -0.481652 -0.445780 22 O -0.457802 -0.442631 23 O -0.443682 -0.332521 24 O -0.436208 -0.436609 25 O -0.427626 -0.277568 26 O -0.401406 -0.384039 27 O -0.380384 -0.366196 28 O -0.343875 -0.288688 29 O -0.312836 -0.335568 30 V -0.038810 -0.289058 31 V -0.013125 -0.177964 32 V 0.022819 -0.163504 33 V 0.030639 -0.238982 34 V 0.040730 -0.195734 35 V 0.088666 -0.205864 36 V 0.100923 -0.068887 37 V 0.138647 -0.214493 38 V 0.140119 -0.210254 39 V 0.156068 -0.225795 40 V 0.165495 -0.197087 41 V 0.179591 -0.216214 42 V 0.185512 -0.207825 43 V 0.189869 -0.214372 44 V 0.203154 -0.217387 45 V 0.205691 -0.239013 46 V 0.209847 -0.244556 47 V 0.210885 -0.255899 48 V 0.212365 -0.238430 49 V 0.219700 -0.221969 50 V 0.221234 -0.212581 51 V 0.222691 -0.224489 52 V 0.234458 -0.256053 53 V 0.279225 -0.063808 54 V 0.288625 -0.119640 55 V 0.294518 -0.095715 56 V 0.299866 -0.102748 57 V 0.331069 -0.035814 Total kinetic energy from orbitals=-3.430483230175D+01 Exact polarizability: 159.954 11.118 117.251 -17.459 0.061 47.197 Approx polarizability: 127.252 14.942 106.594 -18.815 -1.833 37.933 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 --- -351.6100 -1.7995 -0.9827 -0.6261 0.0491 0.3912 Low frequencies --- 0.8894 66.0999 96.0021 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2193247 37.4212709 41.2798295 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 -- -351.6100 66.0999 96.0021 Red. masses -- 7.2592 7.5151 5.8497 Frc consts -- 0.5288 0.0193 0.0318 IR Inten -- 33.3454 3.0365 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 9 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 12 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 13 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 14 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 15 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 16 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 17 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 18 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 19 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7699 158.3372 218.3040 Red. masses -- 4.9966 13.1332 5.5495 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9288 6.9517 38.8025 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 8 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 9 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 10 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 11 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 12 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 13 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 14 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 15 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 16 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 17 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 18 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 19 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2662 291.7893 303.9732 Red. masses -- 3.7032 10.5448 10.8986 Frc consts -- 0.1249 0.5290 0.5933 IR Inten -- 8.3058 42.1322 109.5669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 8 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 9 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 10 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 11 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 12 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 13 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 14 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 15 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 16 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 17 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 18 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 19 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 10 11 12 A A A Frequencies -- 348.0572 419.6388 436.5548 Red. masses -- 2.7373 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5813 4.4528 8.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 8 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 9 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 10 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 11 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 12 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 13 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 14 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 15 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 16 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 17 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 18 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 19 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2659 489.3918 558.2127 Red. masses -- 2.8236 4.8029 6.7800 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6148 0.5082 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 8 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 9 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 10 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 -0.12 0.08 0.09 11 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 12 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 13 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 14 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 15 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 17 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 18 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 19 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.4982 712.6779 747.4802 Red. masses -- 1.4172 1.7329 1.1258 Frc consts -- 0.4180 0.5186 0.3706 IR Inten -- 21.3547 0.6751 7.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 -0.01 0.09 0.07 -0.01 0.16 -0.03 0.00 -0.05 4 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.14 0.02 0.01 0.05 5 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 7 1 0.08 0.01 0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 8 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 9 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 10 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 11 1 0.17 0.00 0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 12 1 0.03 0.01 0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 15 1 0.41 0.08 0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 16 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 17 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 18 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7864 822.3786 855.4476 Red. masses -- 1.2855 5.2290 2.8851 Frc consts -- 0.5016 2.0836 1.2439 IR Inten -- 51.7304 5.3916 28.5720 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 8 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 9 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 11 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 12 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 13 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 14 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 15 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 16 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 17 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 18 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3834 897.8435 945.4728 Red. masses -- 4.4448 1.6019 1.5383 Frc consts -- 2.0901 0.7608 0.8102 IR Inten -- 84.1827 16.4697 6.3044 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 8 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 9 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 10 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 11 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 12 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 13 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 14 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 15 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 16 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 17 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 18 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 19 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6340 962.5787 985.6929 Red. masses -- 1.5447 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0157 1.4688 3.7771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 8 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 9 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 11 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 12 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 15 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 16 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 17 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 18 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5481 1058.0088 1106.3590 Red. masses -- 1.3833 1.2668 1.7930 Frc consts -- 0.8825 0.8355 1.2931 IR Inten -- 122.4742 19.8824 4.0111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 8 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 9 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 10 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 11 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 12 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 13 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 15 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 16 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 17 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 18 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 19 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9167 1178.5699 1194.4441 Red. masses -- 1.3699 11.5627 1.0587 Frc consts -- 1.0990 9.4628 0.8900 IR Inten -- 11.9693 266.7286 1.8174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 8 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 9 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 10 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 11 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 12 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 13 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 14 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 15 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 16 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 17 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 18 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4393 1301.9236 1322.5759 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0063 27.1063 23.0369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 0.05 0.03 -0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 0.03 0.04 -0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 7 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 0.08 0.14 -0.04 8 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 -0.07 0.05 0.04 9 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 10 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 11 1 -0.57 0.11 0.29 -0.12 0.00 0.06 -0.21 0.05 0.11 12 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 -0.08 0.23 0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 -0.12 0.61 -0.01 16 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 -0.52 0.14 0.33 17 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 -0.10 0.04 0.07 18 1 0.11 0.13 -0.01 -0.33 -0.51 0.10 -0.11 -0.16 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6693 1382.1692 1448.0636 Red. masses -- 1.9048 1.9545 6.5205 Frc consts -- 2.0748 2.1999 8.0558 IR Inten -- 7.1959 14.5191 16.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 8 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 9 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 10 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 11 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 12 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 16 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 17 1 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 18 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7532 1651.1387 1658.8179 Red. masses -- 8.3367 9.6259 9.8550 Frc consts -- 12.1497 15.4618 15.9774 IR Inten -- 140.3399 98.4373 18.0448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 8 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 9 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 10 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 11 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 12 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 13 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 16 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 17 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 18 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2847 2707.7596 2709.9163 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0373 4.7355 4.7331 IR Inten -- 48.6870 34.7492 63.6675 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.27 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 9 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 10 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 11 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 12 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 16 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 17 1 0.00 -0.02 0.00 0.02 0.08 0.00 -0.16 -0.52 0.03 18 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8975 2746.8372 2756.4946 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5683 50.1926 71.9410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 8 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 12 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 17 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 18 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2443 2765.5660 2776.0068 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7465 4.8424 4.7896 IR Inten -- 225.1689 209.4097 111.8941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 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 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 8 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 9 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 10 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 11 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 12 1 -0.19 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 16 1 0.07 0.69 -0.19 0.02 0.22 -0.06 -0.02 -0.17 0.05 17 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 18 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.340822612.136853048.56525 X 0.99981 -0.00228 -0.01923 Y 0.00237 0.99999 0.00493 Z 0.01922 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01121 0.69091 0.59200 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76783 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.10 138.13 155.06 227.81 314.09 (Kelvin) 344.25 419.82 437.35 500.78 603.77 628.10 644.95 704.12 803.14 1017.93 1025.38 1075.46 1170.86 1183.22 1230.80 1285.38 1291.79 1360.32 1374.94 1384.93 1418.19 1497.11 1522.24 1591.80 1678.93 1695.70 1718.54 1829.32 1873.18 1902.89 1956.26 1988.63 2083.44 2262.84 2375.62 2386.67 2495.25 3895.86 3898.96 3947.85 3952.08 3965.98 3972.81 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857025D-44 -44.067007 -101.468033 Total V=0 0.400095D+17 16.602163 38.227893 Vib (Bot) 0.104618D-57 -57.980392 -133.504785 Vib (Bot) 1 0.312178D+01 0.494402 1.138402 Vib (Bot) 2 0.213936D+01 0.330284 0.760507 Vib (Bot) 3 0.190135D+01 0.279061 0.642562 Vib (Bot) 4 0.127745D+01 0.106345 0.244869 Vib (Bot) 5 0.906735D+00 -0.042520 -0.097905 Vib (Bot) 6 0.819783D+00 -0.086301 -0.198716 Vib (Bot) 7 0.654741D+00 -0.183931 -0.423516 Vib (Bot) 8 0.624231D+00 -0.204655 -0.471236 Vib (Bot) 9 0.530751D+00 -0.275109 -0.633462 Vib (Bot) 10 0.418545D+00 -0.378257 -0.870970 Vib (Bot) 11 0.397073D+00 -0.401129 -0.923635 Vib (Bot) 12 0.383095D+00 -0.416694 -0.959472 Vib (Bot) 13 0.338980D+00 -0.469826 -1.081814 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488403D+03 2.688778 6.191140 Vib (V=0) 1 0.366156D+01 0.563667 1.297890 Vib (V=0) 2 0.269701D+01 0.430883 0.992145 Vib (V=0) 3 0.246599D+01 0.391991 0.902593 Vib (V=0) 4 0.187182D+01 0.272264 0.626911 Vib (V=0) 5 0.153546D+01 0.186237 0.428827 Vib (V=0) 6 0.146023D+01 0.164422 0.378595 Vib (V=0) 7 0.132382D+01 0.121830 0.280524 Vib (V=0) 8 0.129979D+01 0.113873 0.262203 Vib (V=0) 9 0.122918D+01 0.089614 0.206344 Vib (V=0) 10 0.115206D+01 0.061475 0.141550 Vib (V=0) 11 0.113849D+01 0.056329 0.129701 Vib (V=0) 12 0.112989D+01 0.053036 0.122121 Vib (V=0) 13 0.110408D+01 0.042999 0.099008 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956909D+06 5.980871 13.771464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002838 0.000004984 -0.000001599 2 6 -0.000003804 0.000000746 0.000000962 3 6 0.000007663 0.000007736 -0.000002291 4 6 0.000028618 -0.000027667 -0.000000010 5 6 -0.000007902 0.000001797 0.000008761 6 6 0.000002097 -0.000007509 -0.000001484 7 1 0.000000002 0.000000085 0.000000175 8 1 0.000000120 0.000000285 0.000000215 9 6 -0.000014926 0.000004944 -0.000006109 10 6 -0.000031963 0.000016594 -0.000019202 11 1 -0.000000017 -0.000000222 -0.000000002 12 1 -0.000000471 -0.000000107 -0.000000119 13 16 -0.000006981 -0.000029293 0.000003164 14 8 0.000003229 0.000025577 0.000009465 15 1 0.000002787 -0.000004563 -0.000004084 16 1 0.000010908 0.000009289 0.000009302 17 1 0.000005167 -0.000000988 0.000003782 18 1 0.000003867 -0.000003313 0.000000737 19 8 -0.000001232 0.000001626 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031963 RMS 0.000010259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028220 RMS 0.000004991 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 --- -0.02607 0.00278 0.00624 0.00849 0.01078 Eigenvalues --- 0.01307 0.01468 0.01601 0.01882 0.01942 Eigenvalues --- 0.02127 0.02281 0.02338 0.02586 0.02850 Eigenvalues --- 0.03042 0.03100 0.03697 0.04319 0.05048 Eigenvalues --- 0.05546 0.05757 0.06613 0.08300 0.10321 Eigenvalues --- 0.10863 0.10946 0.11088 0.11168 0.13925 Eigenvalues --- 0.14805 0.15017 0.16396 0.23766 0.25918 Eigenvalues --- 0.26159 0.26236 0.27145 0.27328 0.27769 Eigenvalues --- 0.28035 0.32117 0.36389 0.39633 0.42077 Eigenvalues --- 0.44622 0.51088 0.60783 0.63169 0.64073 Eigenvalues --- 0.70798 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 -0.68142 -0.47671 0.26932 0.23609 -0.18789 R21 D19 A23 R19 R9 1 -0.15365 -0.15115 0.10606 0.10369 0.08541 Angle between quadratic step and forces= 67.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022813 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 -0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 -0.00001 0.00000 -0.00001 -0.00001 2.75785 R7 2.59240 0.00001 0.00000 0.00001 0.00001 2.59240 R8 2.75658 -0.00001 0.00000 -0.00001 -0.00001 2.75657 R9 2.58990 0.00003 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 4.43935 0.00000 0.00000 -0.00014 -0.00014 4.43922 R14 2.04580 0.00000 0.00000 0.00001 0.00001 2.04580 R15 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R16 3.92566 0.00000 0.00000 0.00036 0.00036 3.92602 R17 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04830 R18 2.04803 0.00001 0.00000 0.00002 0.00002 2.04805 R19 2.74749 0.00003 0.00000 0.00004 0.00004 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R21 4.17174 -0.00001 0.00000 -0.00062 -0.00062 4.17112 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10305 0.00000 0.00000 -0.00002 -0.00002 2.10303 A9 2.12249 0.00000 0.00000 0.00003 0.00003 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A12 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 1.71896 0.00001 0.00000 0.00006 0.00006 1.71902 A20 2.12643 0.00000 0.00000 -0.00005 -0.00005 2.12638 A21 2.14666 0.00000 0.00000 -0.00001 -0.00001 2.14664 A22 1.81120 0.00000 0.00000 0.00002 0.00002 1.81122 A23 1.50465 0.00000 0.00000 0.00008 0.00008 1.50473 A24 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A25 1.67289 0.00000 0.00000 0.00016 0.00016 1.67305 A26 2.16441 -0.00001 0.00000 -0.00003 -0.00003 2.16438 A27 2.13123 0.00000 0.00000 -0.00002 -0.00002 2.13122 A28 1.72856 0.00001 0.00000 0.00047 0.00047 1.72903 A29 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A30 1.68588 0.00000 0.00000 0.00000 0.00000 1.68587 A31 1.73551 0.00000 0.00000 0.00010 0.00010 1.73560 A32 2.24701 0.00000 0.00000 -0.00004 -0.00004 2.24697 A33 2.12822 0.00000 0.00000 0.00001 0.00001 2.12823 A34 1.87612 0.00000 0.00000 0.00012 0.00012 1.87624 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14135 0.00000 0.00000 0.00002 0.00002 -3.14134 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00491 0.00000 0.00000 -0.00006 -0.00006 0.00484 D6 -3.13475 0.00000 0.00000 -0.00006 -0.00006 -3.13481 D7 -3.13754 0.00000 0.00000 -0.00005 -0.00005 -3.13759 D8 0.00600 0.00000 0.00000 -0.00005 -0.00005 0.00595 D9 0.00990 0.00000 0.00000 0.00015 0.00015 0.01004 D10 3.02960 0.00000 0.00000 0.00023 0.00023 3.02983 D11 3.13198 0.00000 0.00000 0.00013 0.00013 3.13211 D12 -0.13151 0.00000 0.00000 0.00022 0.00022 -0.13130 D13 0.01430 0.00000 0.00000 -0.00023 -0.00023 0.01407 D14 3.02266 0.00000 0.00000 -0.00017 -0.00017 3.02249 D15 -3.00396 0.00000 0.00000 -0.00031 -0.00031 -3.00427 D16 0.00440 0.00000 0.00000 -0.00025 -0.00025 0.00415 D17 -1.92287 0.00000 0.00000 0.00010 0.00010 -1.92277 D18 0.03344 0.00000 0.00000 0.00015 0.00015 0.03359 D19 2.77229 0.00000 0.00000 -0.00004 -0.00004 2.77225 D20 1.09175 0.00000 0.00000 0.00018 0.00018 1.09194 D21 3.04806 0.00001 0.00000 0.00024 0.00024 3.04830 D22 -0.49627 0.00000 0.00000 0.00005 0.00005 -0.49622 D23 -0.02971 0.00000 0.00000 0.00018 0.00018 -0.02953 D24 3.12307 0.00000 0.00000 0.00014 0.00014 3.12322 D25 -3.03864 0.00000 0.00000 0.00012 0.00012 -3.03852 D26 0.11415 0.00000 0.00000 0.00008 0.00008 0.11423 D27 -1.07924 0.00001 0.00000 0.00035 0.00035 -1.07889 D28 0.39442 0.00000 0.00000 -0.00014 -0.00014 0.39428 D29 -2.90348 -0.00001 0.00000 -0.00032 -0.00032 -2.90380 D30 1.92602 0.00001 0.00000 0.00041 0.00041 1.92643 D31 -2.88351 0.00000 0.00000 -0.00008 -0.00008 -2.88359 D32 0.10177 -0.00001 0.00000 -0.00026 -0.00026 0.10151 D33 0.02046 0.00000 0.00000 -0.00003 -0.00003 0.02043 D34 -3.12315 0.00000 0.00000 -0.00003 -0.00003 -3.12319 D35 -3.13281 0.00000 0.00000 0.00000 0.00000 -3.13280 D36 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D37 -0.88396 0.00000 0.00000 -0.00017 -0.00017 -0.88413 D38 3.11045 0.00000 0.00000 -0.00015 -0.00015 3.11029 D39 -3.08051 0.00000 0.00000 -0.00015 -0.00015 -3.08066 D40 0.91389 0.00000 0.00000 -0.00013 -0.00013 0.91376 D41 1.25954 0.00000 0.00000 -0.00017 -0.00017 1.25937 D42 -1.02924 0.00000 0.00000 -0.00016 -0.00016 -1.02939 D43 0.98885 -0.00001 0.00000 -0.00040 -0.00040 0.98845 D44 -3.13234 0.00000 0.00000 -0.00027 -0.00027 -3.13261 D45 -0.06007 0.00000 0.00000 0.00030 0.00030 -0.05978 D46 -0.54850 0.00000 0.00000 0.00016 0.00016 -0.54834 D47 1.82001 0.00000 0.00000 0.00041 0.00041 1.82042 D48 1.33158 0.00000 0.00000 0.00027 0.00027 1.33185 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.605789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,13) 2.3492 -DE/DX = 0.0 ! ! R14 R(9,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0851 -DE/DX = 0.0 ! ! R16 R(10,14) 2.0774 -DE/DX = 0.0 ! ! R17 R(10,15) 1.0839 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0838 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4539 -DE/DX = 0.0 ! ! R20 R(13,19) 1.4279 -DE/DX = 0.0 ! ! R21 R(14,15) 2.2076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3789 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4957 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.6096 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1575 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.9025 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.4931 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3096 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,9,13) 98.4894 -DE/DX = 0.0 ! ! A20 A(3,9,17) 121.8356 -DE/DX = 0.0 ! ! A21 A(3,9,18) 122.9943 -DE/DX = 0.0 ! ! A22 A(13,9,17) 103.774 -DE/DX = 0.0 ! ! A23 A(13,9,18) 86.21 -DE/DX = 0.0 ! ! A24 A(17,9,18) 111.6106 -DE/DX = 0.0 ! ! A25 A(4,10,14) 95.8495 -DE/DX = 0.0 ! ! A26 A(4,10,15) 124.0116 -DE/DX = 0.0 ! ! A27 A(4,10,16) 122.1107 -DE/DX = 0.0 ! ! A28 A(14,10,16) 99.0389 -DE/DX = 0.0 ! ! A29 A(15,10,16) 113.3425 -DE/DX = 0.0 ! ! A30 A(9,13,14) 96.5935 -DE/DX = 0.0 ! ! A31 A(9,13,19) 99.4371 -DE/DX = 0.0 ! ! A32 A(14,13,19) 128.7442 -DE/DX = 0.0 ! ! A33 A(10,14,13) 121.9382 -DE/DX = 0.0 ! ! A34 A(13,14,15) 107.494 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9863 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8973 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2811 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6077 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7676 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.3436 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5672 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 173.5831 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.449 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -7.5351 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8193 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 173.1856 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -172.114 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.2523 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) -110.1724 -DE/DX = 0.0 ! ! D18 D(2,3,9,17) 1.9158 -DE/DX = 0.0 ! ! D19 D(2,3,9,18) 158.8405 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) 62.5528 -DE/DX = 0.0 ! ! D21 D(4,3,9,17) 174.641 -DE/DX = 0.0 ! ! D22 D(4,3,9,18) -28.4343 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.7022 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 178.9389 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) -174.101 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 6.5401 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) -61.8356 -DE/DX = 0.0 ! ! D28 D(3,4,10,15) 22.5986 -DE/DX = 0.0 ! ! D29 D(3,4,10,16) -166.3572 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) 110.3527 -DE/DX = 0.0 ! ! D31 D(5,4,10,15) -165.2131 -DE/DX = 0.0 ! ! D32 D(5,4,10,16) 5.8312 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1721 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -178.9436 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.4965 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.3878 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) -50.6471 -DE/DX = 0.0 ! ! D38 D(3,9,13,19) 178.2154 -DE/DX = 0.0 ! ! D39 D(17,9,13,14) -176.5002 -DE/DX = 0.0 ! ! D40 D(17,9,13,19) 52.3623 -DE/DX = 0.0 ! ! D41 D(18,9,13,14) 72.1664 -DE/DX = 0.0 ! ! D42 D(18,9,13,19) -58.971 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) 56.6571 -DE/DX = 0.0 ! ! D44 D(16,10,14,13) -179.4698 -DE/DX = 0.0 ! ! D45 D(9,13,14,10) -3.442 -DE/DX = 0.0 ! ! D46 D(9,13,14,15) -31.4267 -DE/DX = 0.0 ! ! D47 D(19,13,14,10) 104.2787 -DE/DX = 0.0 ! ! D48 D(19,13,14,15) 76.2939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||S ite B EXO unfrozen TS PM6 optimisation ex 3 jjr115||0,1|C,2.6896856214 ,-1.2133282826,-0.4056315666|C,1.5223307024,-1.5755425139,0.1775376044 |C,0.567974206,-0.5813847646,0.6630190544|C,0.9116274688,0.8258595315, 0.4857956681|C,2.1701343102,1.1489008751,-0.1772789384|C,3.0240631318, 0.1831700359,-0.591939468|H,3.4088029303,-1.9561389363,-0.7513974433|H ,1.2617787157,-2.6232144551,0.3223569267|C,-0.6627268996,-0.967699587, 1.1299994253|C,0.0108283595,1.8137660547,0.7873258351|H,2.3997318793,2 .2060766414,-0.3156896812|H,3.9709381348,0.4208778388,-1.0714697191|S, -1.9809475667,-0.1080751505,-0.6141634705|O,-1.4160651182,1.2315818295 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:26:15 2018.