Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E 3 Exo Ring TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5681 1.77419 0. C -2.25309 1.01767 -1.08146 C -1.84967 -0.40423 -1.2253 C -1.34135 -1.09957 -0.15246 C -0.69446 -0.36805 0.88827 C -0.60833 0.99949 0.81444 C -1.80781 3.06919 0.25768 C -3.19173 1.54447 -1.88083 H -2.16818 -0.91779 -2.13394 H -1.29 -2.1835 -0.15383 H -0.17459 -0.92226 1.67018 H -0.02965 1.56508 1.5458 H -1.31032 3.6206 1.04202 H -3.68088 0.99094 -2.66937 S 0.8063 0.98459 -1.1347 O 1.21885 2.33835 -1.26344 O -0.05929 0.13763 -1.93307 H -2.51048 3.67036 -0.30012 H -3.53618 2.56632 -1.80453 Add virtual bond connecting atoms O17 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4781 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.342 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.485 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3407 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3758 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.0 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4271 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3722 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0907 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.081 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4211 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4505 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.6717 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.2523 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0629 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.6231 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.795 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.575 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5818 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.8709 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 91.0345 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 121.2839 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 94.7116 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 95.4009 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.494 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.4221 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 119.4375 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0024 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 118.5908 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.0123 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.7463 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 116.2441 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.9307 calculate D2E/DX2 analytically ! ! A22 A(1,7,13) 123.3517 calculate D2E/DX2 analytically ! ! A23 A(1,7,18) 123.6572 calculate D2E/DX2 analytically ! ! A24 A(13,7,18) 112.9895 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 123.4201 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 123.5317 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 113.0481 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 132.8144 calculate D2E/DX2 analytically ! ! A29 A(3,17,15) 119.8425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.8304 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.2157 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4759 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.4779 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -21.984 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 174.2619 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 156.7407 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -7.0134 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -179.9229 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -0.4133 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 1.4516 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) -179.0387 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 25.5713 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -167.1045 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,17) -70.5191 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -153.508 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 13.8162 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,17) 110.4016 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) 179.5701 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,19) -0.3264 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) -1.4289 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) 178.6746 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -25.8332 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 163.4367 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 167.4076 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -3.3225 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,5) 68.1664 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,10) -102.5637 calculate D2E/DX2 analytically ! ! D29 D(2,3,17,15) 58.0236 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,15) -62.7778 calculate D2E/DX2 analytically ! ! D31 D(9,3,17,15) 175.1387 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.9788 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -171.8861 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) 171.8972 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,11) -0.9677 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 23.3854 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) -173.6236 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -163.9256 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -0.9345 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,3) -109.4472 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568100 1.774194 0.000000 2 6 0 -2.253090 1.017668 -1.081456 3 6 0 -1.849667 -0.404226 -1.225295 4 6 0 -1.341348 -1.099565 -0.152463 5 6 0 -0.694457 -0.368045 0.888271 6 6 0 -0.608329 0.999490 0.814436 7 6 0 -1.807812 3.069193 0.257681 8 6 0 -3.191729 1.544472 -1.880831 9 1 0 -2.168182 -0.917794 -2.133936 10 1 0 -1.290000 -2.183495 -0.153829 11 1 0 -0.174589 -0.922258 1.670183 12 1 0 -0.029652 1.565085 1.545798 13 1 0 -1.310317 3.620597 1.042023 14 1 0 -3.680884 0.990944 -2.669374 15 16 0 0.806305 0.984595 -1.134698 16 8 0 1.218854 2.338351 -1.263439 17 8 0 -0.059292 0.137631 -1.933071 18 1 0 -2.510481 3.670358 -0.300121 19 1 0 -3.536176 2.566319 -1.804534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486973 0.000000 3 C 2.515182 1.484999 0.000000 4 C 2.886720 2.485352 1.375810 0.000000 5 C 2.478198 2.868686 2.408938 1.427136 0.000000 6 C 1.478050 2.509975 2.769809 2.424509 1.372232 7 C 1.341970 2.490043 3.776984 4.214778 3.667671 8 C 2.495289 1.340733 2.455256 3.660888 4.190706 9 H 3.487202 2.204753 1.091253 2.154746 3.407026 10 H 3.970429 3.469219 2.151061 1.085146 2.176351 11 H 3.464425 3.956640 3.384972 2.171360 1.090322 12 H 2.190899 3.485083 3.856112 3.421257 2.147394 13 H 2.135759 3.489015 4.650896 4.869054 4.038835 14 H 3.493264 2.135601 2.717576 4.022250 4.839673 15 S 2.747509 3.060037 2.998536 3.149749 2.859078 16 O 3.111537 3.719102 4.115702 4.428111 3.951607 17 O 2.948153 2.512462 2.000000 2.518906 2.935833 18 H 2.138596 2.777319 4.230231 4.913333 4.584639 19 H 2.785162 2.137164 3.464674 4.580973 4.892551 6 7 8 9 10 6 C 0.000000 7 C 2.456096 0.000000 8 C 3.772986 2.968709 0.000000 9 H 3.847339 4.663235 2.678519 0.000000 10 H 3.396116 5.294167 4.527344 2.508790 0.000000 11 H 2.147917 4.538090 5.272342 4.294852 2.482313 12 H 1.090713 2.661473 4.662718 4.927316 4.304540 13 H 2.723010 1.080157 4.048837 5.605323 5.926041 14 H 4.645169 4.049095 1.080493 2.493640 4.703335 15 S 2.408430 3.621861 4.105417 3.669487 3.923441 16 O 3.073876 3.465349 4.523788 4.778311 5.288920 17 O 2.931388 4.055955 3.434253 2.366788 3.173006 18 H 3.463229 1.079947 2.735349 4.952897 5.981519 19 H 4.229213 2.737308 1.081035 3.757520 5.507347 11 12 13 14 15 11 H 0.000000 12 H 2.494665 0.000000 13 H 4.724616 2.473666 0.000000 14 H 5.897983 5.606140 5.129243 0.000000 15 S 3.530665 2.867203 4.020785 4.742377 0.000000 16 O 4.602107 3.169940 3.654588 5.272532 1.421065 17 O 3.757672 3.760456 4.748400 3.792916 1.450519 18 H 5.516395 3.740869 1.801172 3.763305 4.348668 19 H 5.961887 4.952061 3.764152 1.802968 4.669869 16 17 18 19 16 O 0.000000 17 O 2.631584 0.000000 18 H 4.075557 4.599458 0.000000 19 H 4.791144 4.243085 2.129369 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745258 0.829305 0.691011 2 6 0 -1.430248 0.072779 -0.390445 3 6 0 -1.026824 -1.349115 -0.534284 4 6 0 -0.518505 -2.044454 0.538548 5 6 0 0.128386 -1.312934 1.579282 6 6 0 0.214513 0.054601 1.505447 7 6 0 -0.984971 2.124304 0.948692 8 6 0 -2.368887 0.599582 -1.189820 9 1 0 -1.345339 -1.862683 -1.442925 10 1 0 -0.467157 -3.128384 0.537182 11 1 0 0.648254 -1.867147 2.361194 12 1 0 0.793190 0.620197 2.236809 13 1 0 -0.487476 2.675708 1.733034 14 1 0 -2.858042 0.046054 -1.978363 15 16 0 1.629147 0.039707 -0.443687 16 8 0 2.041695 1.393463 -0.572428 17 8 0 0.763550 -0.807258 -1.242060 18 1 0 -1.687640 2.725468 0.390890 19 1 0 -2.713335 1.621429 -1.113523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2925721 1.0825956 0.9260188 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.408334191710 1.567159006849 1.305821802501 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 -2.702777061612 0.137531480516 -0.737833862265 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 -1.940416884556 -2.549458431465 -1.009650179493 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.979832603817 -3.863458285080 1.017708487103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.242613611100 -2.481085282347 2.984410724286 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.405370797670 0.103181416952 2.844882795264 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.861325307504 4.014352258364 1.792768322149 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -4.476548150645 1.133045979776 -2.248433689740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -2.542322573474 -3.519961568950 -2.726732822604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -0.882798038164 -5.911789089276 1.015127121206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 1.225022220704 -3.528395636055 4.462010264303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.498911373180 1.172001553932 4.226956679264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.921196467024 5.056355223773 3.274959896669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.400916673398 0.087029243048 -3.738564003744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.078641648418 0.075035131468 -0.838446661032 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.858245140555 2.633263567877 -1.081731893106 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.442901086608 -1.525495598194 -2.347152982922 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -3.189177783265 5.150388880302 0.738675305774 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.127459504104 3.064056670888 -2.104253254979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6219912972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816966417466E-02 A.U. after 22 cycles NFock= 21 Conv=0.29D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=4.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.81D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.09D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.06D-07 Max=5.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.33D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.37D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.91D-09 Max=4.34D-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 -- -1.17256 -1.10834 -1.07924 -1.01393 -0.99025 Alpha occ. eigenvalues -- -0.90032 -0.84467 -0.77021 -0.74377 -0.71712 Alpha occ. eigenvalues -- -0.63205 -0.60617 -0.59830 -0.58302 -0.54468 Alpha occ. eigenvalues -- -0.53892 -0.52580 -0.52174 -0.50934 -0.48970 Alpha occ. eigenvalues -- -0.47367 -0.45270 -0.44185 -0.43366 -0.42678 Alpha occ. eigenvalues -- -0.40157 -0.37252 -0.34760 -0.31077 Alpha virt. eigenvalues -- -0.03015 -0.01378 0.02217 0.03005 0.04397 Alpha virt. eigenvalues -- 0.08705 0.10551 0.13679 0.13903 0.15293 Alpha virt. eigenvalues -- 0.16635 0.17871 0.19117 0.19726 0.20827 Alpha virt. eigenvalues -- 0.21267 0.21375 0.21611 0.22019 0.22419 Alpha virt. eigenvalues -- 0.22737 0.22825 0.23832 0.28595 0.29542 Alpha virt. eigenvalues -- 0.30017 0.30818 0.33665 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17256 -1.10834 -1.07924 -1.01393 -0.99025 1 1 C 1S 0.10286 -0.24148 -0.28602 -0.27929 -0.33824 2 1PX 0.02823 -0.00282 0.00550 0.10068 -0.08067 3 1PY -0.02630 0.06583 0.03086 -0.12940 -0.11773 4 1PZ -0.01113 0.01589 0.00648 0.07504 -0.14054 5 2 C 1S 0.07865 -0.26587 -0.27391 -0.33467 0.27594 6 1PX 0.03312 -0.04412 -0.01154 0.08696 -0.08988 7 1PY -0.00448 0.03396 0.00038 -0.14382 -0.12531 8 1PZ 0.01561 -0.03309 -0.03553 0.04884 -0.14690 9 3 C 1S 0.06683 -0.27334 -0.20972 0.08645 0.38356 10 1PX 0.02275 -0.03900 0.01684 0.08002 -0.03467 11 1PY 0.02488 -0.04471 -0.03616 -0.12248 0.02140 12 1PZ 0.02196 -0.07167 -0.06526 0.10270 0.00231 13 4 C 1S 0.06247 -0.25655 -0.19494 0.33784 0.18998 14 1PX 0.00924 -0.01011 0.00827 0.04735 -0.06420 15 1PY 0.03565 -0.10281 -0.07488 0.06010 0.02001 16 1PZ -0.00331 0.01685 -0.00075 0.04872 -0.11735 17 5 C 1S 0.08005 -0.25749 -0.21195 0.39122 -0.12399 18 1PX -0.00126 0.03288 0.03379 -0.01870 -0.03735 19 1PY 0.02928 -0.04750 -0.04853 -0.00098 -0.12332 20 1PZ -0.03066 0.07721 0.04649 -0.06127 -0.05233 21 6 C 1S 0.11209 -0.23633 -0.23543 0.16408 -0.34627 22 1PX 0.00021 0.05526 0.05698 0.03448 0.03734 23 1PY -0.00853 0.06143 0.02313 -0.17870 -0.05512 24 1PZ -0.04701 0.05193 0.03717 0.03095 0.00367 25 7 C 1S 0.03569 -0.09539 -0.15357 -0.30274 -0.34572 26 1PX 0.01015 -0.00760 -0.01147 0.00836 -0.05009 27 1PY -0.02447 0.06071 0.07876 0.08999 0.10707 28 1PZ -0.00649 0.01341 0.01729 0.04888 -0.01343 29 8 C 1S 0.02209 -0.11316 -0.14790 -0.35964 0.28254 30 1PX 0.01508 -0.04933 -0.05225 -0.08236 0.05632 31 1PY -0.00526 0.02897 0.02647 0.01677 -0.08486 32 1PZ 0.01025 -0.04141 -0.05094 -0.07973 0.02647 33 9 H 1S 0.01580 -0.08524 -0.06590 0.01188 0.17538 34 10 H 1S 0.01453 -0.07355 -0.05622 0.12683 0.07635 35 11 H 1S 0.02105 -0.07554 -0.06419 0.15286 -0.05327 36 12 H 1S 0.03744 -0.06514 -0.08054 0.04672 -0.16345 37 13 H 1S 0.01249 -0.02968 -0.05203 -0.09936 -0.15087 38 14 H 1S 0.00615 -0.03813 -0.04903 -0.12526 0.13159 39 15 S 1S 0.62050 0.06398 0.10057 0.00392 -0.01080 40 1PX -0.08610 0.18844 -0.14585 0.01888 0.02787 41 1PY 0.13060 0.29430 -0.26304 0.01726 0.02537 42 1PZ -0.14015 0.02133 -0.15552 0.04405 -0.03538 43 1D 0 -0.03939 -0.02397 0.01343 -0.00219 -0.00829 44 1D+1 0.02714 -0.01738 0.03791 -0.00760 0.00164 45 1D-1 0.02341 -0.02354 0.03956 -0.00709 -0.00486 46 1D+2 -0.04907 -0.04246 0.02044 -0.00384 -0.00584 47 1D-2 0.07258 0.00676 0.02048 -0.00002 0.00571 48 16 O 1S 0.46600 0.46428 -0.31296 0.04333 0.07912 49 1PX -0.09693 -0.03316 0.01710 0.00092 0.00277 50 1PY -0.24698 -0.15406 0.07095 -0.01093 -0.01688 51 1PZ 0.00507 0.01683 -0.03295 0.00812 -0.00940 52 17 O 1S 0.39864 -0.34982 0.52957 -0.07388 0.01982 53 1PX 0.11879 -0.01089 0.13652 -0.02053 -0.05020 54 1PY 0.15854 -0.03177 0.09996 -0.02990 -0.01636 55 1PZ 0.12226 -0.09312 0.07990 0.01073 0.00279 56 18 H 1S 0.01045 -0.03333 -0.05582 -0.13765 -0.10896 57 19 H 1S 0.00757 -0.03760 -0.05490 -0.15479 0.07935 6 7 8 9 10 O O O O O Eigenvalues -- -0.90032 -0.84467 -0.77021 -0.74377 -0.71712 1 1 C 1S -0.14257 -0.13931 -0.22120 -0.01438 -0.20160 2 1PX 0.03161 -0.11060 0.15427 0.08435 -0.12394 3 1PY -0.16753 0.25109 0.13504 0.00535 0.07990 4 1PZ -0.02147 -0.00244 0.23039 0.04390 -0.11293 5 2 C 1S 0.12553 -0.15423 -0.23016 -0.09348 0.18763 6 1PX -0.14391 -0.16308 -0.11735 -0.04255 0.03507 7 1PY 0.10924 0.15442 -0.17736 0.01313 -0.18177 8 1PZ -0.11606 -0.09494 -0.21918 -0.02546 -0.05713 9 3 C 1S -0.32204 -0.18838 0.26079 0.01558 0.13910 10 1PX -0.05811 0.04679 -0.04170 -0.02213 -0.11575 11 1PY 0.13819 -0.14368 -0.12490 -0.10990 0.21444 12 1PZ -0.06915 0.06054 -0.15964 0.07031 -0.11074 13 4 C 1S -0.26615 0.31018 -0.09982 0.10821 -0.23698 14 1PX 0.09463 0.10012 -0.08511 -0.04598 0.02523 15 1PY 0.01971 -0.08928 -0.00428 -0.04967 0.13095 16 1PZ 0.19005 0.16301 -0.19064 -0.07287 0.06742 17 5 C 1S 0.28907 0.27600 -0.06481 -0.13894 0.20730 18 1PX 0.08215 -0.01635 0.08330 -0.01218 0.10892 19 1PY 0.14163 -0.24079 0.19062 0.00612 0.01040 20 1PZ 0.10081 -0.01966 0.09424 -0.07786 0.13332 21 6 C 1S 0.27063 -0.24163 0.27589 0.04059 -0.13558 22 1PX 0.05837 0.04536 0.12417 0.04772 0.10568 23 1PY -0.16424 -0.11790 0.05659 0.10084 -0.23510 24 1PZ 0.06873 0.06540 0.16255 -0.06349 0.08373 25 7 C 1S -0.32183 0.31966 0.18245 -0.02662 0.24381 26 1PX -0.01571 -0.05040 0.04966 0.02998 -0.07505 27 1PY 0.03461 0.07883 0.13395 0.00004 0.20955 28 1PZ -0.00076 -0.01878 0.11073 0.01584 -0.00205 29 8 C 1S 0.37114 0.26662 0.17310 0.10516 -0.22910 30 1PX 0.01891 -0.05717 -0.11040 -0.06233 0.14468 31 1PY -0.01370 0.07565 -0.04024 0.02685 -0.13627 32 1PZ 0.01407 -0.02457 -0.14358 -0.05099 0.09206 33 9 H 1S -0.13856 -0.07968 0.24241 0.00376 0.07690 34 10 H 1S -0.12863 0.19352 -0.04511 0.07706 -0.18780 35 11 H 1S 0.15103 0.18306 -0.02342 -0.10291 0.18309 36 12 H 1S 0.11579 -0.10275 0.24709 0.04085 -0.06779 37 13 H 1S -0.14215 0.14947 0.18610 0.00159 0.16071 38 14 H 1S 0.16381 0.12616 0.18425 0.08055 -0.14955 39 15 S 1S 0.03641 -0.00668 -0.05772 0.48768 0.16929 40 1PX -0.00637 0.04223 0.00355 0.00131 0.01908 41 1PY -0.01812 -0.02083 0.01021 -0.05137 -0.01420 42 1PZ 0.02507 -0.05553 0.03539 0.06457 -0.00200 43 1D 0 0.00696 -0.00060 0.00002 0.00733 0.00063 44 1D+1 -0.00052 0.00672 -0.00338 -0.00364 0.00182 45 1D-1 0.00227 0.00520 -0.00198 0.00307 -0.00530 46 1D+2 0.00242 -0.00885 -0.00232 0.00832 0.00405 47 1D-2 -0.00154 0.00741 0.00039 -0.00965 -0.00011 48 16 O 1S -0.04383 0.03149 0.06327 -0.47666 -0.15733 49 1PX 0.00060 0.01514 0.00831 -0.07471 -0.01866 50 1PY -0.00325 -0.00437 0.02682 -0.23402 -0.09842 51 1PZ 0.00587 -0.01581 0.01415 0.04125 0.00065 52 17 O 1S -0.03970 0.03805 0.11224 -0.47525 -0.16184 53 1PX 0.05192 0.07234 -0.07662 0.18884 0.02652 54 1PY 0.03096 -0.00534 -0.06346 0.14799 0.07371 55 1PZ -0.00687 -0.02005 -0.02604 0.16726 0.05271 56 18 H 1S -0.12580 0.20298 0.08411 -0.02476 0.20570 57 19 H 1S 0.15545 0.18008 0.08063 0.07314 -0.19912 11 12 13 14 15 O O O O O Eigenvalues -- -0.63205 -0.60617 -0.59830 -0.58302 -0.54468 1 1 C 1S -0.10676 -0.01722 -0.20383 0.06366 0.00897 2 1PX 0.01529 -0.20996 0.00166 -0.15008 0.01925 3 1PY -0.14266 0.01670 -0.14291 0.00583 0.02550 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6 C 1S 1.11869 22 1PX 1.07871 23 1PY 1.01775 24 1PZ 1.09337 25 7 C 1S 1.12264 26 1PX 1.09087 27 1PY 1.03442 28 1PZ 1.10376 29 8 C 1S 1.12352 30 1PX 1.03081 31 1PY 1.12531 32 1PZ 1.05092 33 9 H 1S 0.85478 34 10 H 1S 0.83688 35 11 H 1S 0.86192 36 12 H 1S 0.83477 37 13 H 1S 0.83962 38 14 H 1S 0.84273 39 15 S 1S 1.88858 40 1PX 0.79364 41 1PY 0.79913 42 1PZ 0.86806 43 1D 0 0.06728 44 1D+1 0.03993 45 1D-1 0.09332 46 1D+2 0.10937 47 1D-2 0.17843 48 16 O 1S 1.87363 49 1PX 1.57106 50 1PY 1.47688 51 1PZ 1.68086 52 17 O 1S 1.88535 53 1PX 1.51812 54 1PY 1.55757 55 1PZ 1.64349 56 18 H 1S 0.84071 57 19 H 1S 0.84008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943808 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.002014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.929060 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.309425 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.028722 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.308520 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.351687 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.330553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854783 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836877 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861924 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834771 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842728 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.837753 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.602435 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604532 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840708 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840079 Mulliken charges: 1 1 C 0.056192 2 C -0.002014 3 C 0.070940 4 C -0.309425 5 C -0.028722 6 C -0.308520 7 C -0.351687 8 C -0.330553 9 H 0.145217 10 H 0.163123 11 H 0.138076 12 H 0.165229 13 H 0.160378 14 H 0.157272 15 S 1.162247 16 O -0.602435 17 O -0.604532 18 H 0.159292 19 H 0.159921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056192 2 C -0.002014 3 C 0.216158 4 C -0.146302 5 C 0.109354 6 C -0.143291 7 C -0.032018 8 C -0.013360 15 S 1.162247 16 O -0.602435 17 O -0.604532 APT charges: 1 1 C 0.056192 2 C -0.002014 3 C 0.070940 4 C -0.309425 5 C -0.028722 6 C -0.308520 7 C -0.351687 8 C -0.330553 9 H 0.145217 10 H 0.163123 11 H 0.138076 12 H 0.165229 13 H 0.160378 14 H 0.157272 15 S 1.162247 16 O -0.602435 17 O -0.604532 18 H 0.159292 19 H 0.159921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056192 2 C -0.002014 3 C 0.216158 4 C -0.146302 5 C 0.109354 6 C -0.143291 7 C -0.032018 8 C -0.013360 15 S 1.162247 16 O -0.602435 17 O -0.604532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5145 Y= -0.8960 Z= 1.4486 Tot= 1.7793 N-N= 3.486219912972D+02 E-N=-6.255802123854D+02 KE=-3.454492851568D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172560 -0.921793 2 O -1.108344 -1.003913 3 O -1.079236 -0.966651 4 O -1.013930 -1.023908 5 O -0.990252 -1.005197 6 O -0.900323 -0.911657 7 O -0.844671 -0.861095 8 O -0.770209 -0.775292 9 O -0.743769 -0.630860 10 O -0.717121 -0.719297 11 O -0.632050 -0.629301 12 O -0.606171 -0.580944 13 O -0.598295 -0.609858 14 O -0.583021 -0.486205 15 O -0.544685 -0.395493 16 O -0.538916 -0.441151 17 O -0.525798 -0.515068 18 O -0.521743 -0.456593 19 O -0.509344 -0.530395 20 O -0.489696 -0.485040 21 O -0.473666 -0.392275 22 O -0.452698 -0.437278 23 O -0.441851 -0.379144 24 O -0.433656 -0.348388 25 O -0.426781 -0.391164 26 O -0.401572 -0.394773 27 O -0.372520 -0.362255 28 O -0.347601 -0.272523 29 O -0.310770 -0.344953 30 V -0.030146 -0.286678 31 V -0.013776 -0.169966 32 V 0.022170 -0.109155 33 V 0.030047 -0.272664 34 V 0.043966 -0.252379 35 V 0.087051 -0.226333 36 V 0.105514 -0.047232 37 V 0.136793 -0.221290 38 V 0.139026 -0.223635 39 V 0.152928 -0.240606 40 V 0.166348 -0.187360 41 V 0.178710 -0.210730 42 V 0.191169 -0.242360 43 V 0.197265 -0.216025 44 V 0.208270 -0.197816 45 V 0.212675 -0.244944 46 V 0.213751 -0.220211 47 V 0.216110 -0.230436 48 V 0.220187 -0.233014 49 V 0.224187 -0.241406 50 V 0.227369 -0.237508 51 V 0.228255 -0.240605 52 V 0.238316 -0.250238 53 V 0.285953 -0.064225 54 V 0.295415 -0.127054 55 V 0.300174 -0.103547 56 V 0.308184 -0.108139 57 V 0.336652 -0.047235 Total kinetic energy from orbitals=-3.454492851568D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.046 17.443 121.846 23.084 5.144 71.357 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 -0.000006560 0.000023091 0.000018807 2 6 -0.000008219 -0.000009306 -0.000011409 3 6 -0.008945128 -0.002676955 0.003501947 4 6 0.000013112 -0.000061885 0.000015962 5 6 -0.000001978 0.000029709 0.000034453 6 6 -0.003016503 0.000008653 0.004152930 7 6 -0.000008974 -0.000013686 0.000005976 8 6 -0.000010288 0.000001152 0.000016022 9 1 0.000009020 0.000018548 -0.000027805 10 1 0.000006959 0.000021914 0.000013624 11 1 -0.000001285 -0.000003194 -0.000011116 12 1 0.000003221 0.000011646 0.000005284 13 1 0.000006791 0.000000290 -0.000000161 14 1 0.000000565 -0.000002646 -0.000002569 15 16 0.003039419 0.000041189 -0.004171042 16 8 -0.000002897 -0.000048473 0.000011127 17 8 0.008910853 0.002661922 -0.003541612 18 1 0.000004719 0.000000840 -0.000007292 19 1 0.000007173 -0.000002810 -0.000003124 ------------------------------------------------------------------- Cartesian Forces: Max 0.008945128 RMS 0.002100434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014139838 RMS 0.002573407 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02598 0.00180 0.00760 0.01051 0.01181 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02085 Eigenvalues --- 0.02364 0.02869 0.03581 0.04080 0.04440 Eigenvalues --- 0.04551 0.06586 0.07803 0.08011 0.08538 Eigenvalues --- 0.08595 0.10177 0.10466 0.10682 0.10804 Eigenvalues --- 0.10931 0.13734 0.14489 0.14875 0.15672 Eigenvalues --- 0.17925 0.19009 0.26022 0.26374 0.26848 Eigenvalues --- 0.26902 0.27267 0.27933 0.27995 0.28054 Eigenvalues --- 0.30179 0.36919 0.37440 0.39229 0.45780 Eigenvalues --- 0.50293 0.57564 0.60690 0.72093 0.75597 Eigenvalues --- 0.77182 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 D38 1 -0.76566 -0.21787 0.21299 -0.19981 0.18347 D13 D7 D24 D16 R19 1 0.17891 -0.17823 -0.16349 0.14540 0.14197 RFO step: Lambda0=4.869213674D-03 Lambda=-1.54541194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05020784 RMS(Int)= 0.00451735 Iteration 2 RMS(Cart)= 0.00618381 RMS(Int)= 0.00074483 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00074479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00098 0.00000 -0.00002 -0.00006 2.80991 R2 2.79311 0.00039 0.00000 0.00238 0.00236 2.79547 R3 2.53596 -0.00001 0.00000 -0.00134 -0.00134 2.53462 R4 2.80624 0.00051 0.00000 0.00799 0.00799 2.81423 R5 2.53362 -0.00001 0.00000 -0.00190 -0.00190 2.53172 R6 2.59990 0.00088 0.00000 0.03633 0.03633 2.63623 R7 2.06217 0.00001 0.00000 0.00053 0.00053 2.06269 R8 3.77945 0.01414 0.00000 -0.23498 -0.23498 3.54447 R9 2.69690 0.00073 0.00000 -0.03679 -0.03674 2.66015 R10 2.05063 -0.00002 0.00000 -0.00184 -0.00184 2.04879 R11 2.59314 -0.00011 0.00000 0.03002 0.03007 2.62321 R12 2.06041 -0.00001 0.00000 0.00050 0.00050 2.06091 R13 2.06115 0.00001 0.00000 -0.00106 -0.00106 2.06009 R14 2.04120 0.00000 0.00000 -0.00035 -0.00035 2.04085 R15 2.04080 0.00000 0.00000 -0.00088 -0.00088 2.03992 R16 2.04184 0.00000 0.00000 0.00024 0.00024 2.04208 R17 2.04286 -0.00001 0.00000 0.00121 0.00121 2.04407 R18 2.68542 -0.00005 0.00000 0.01059 0.01059 2.69601 R19 2.74108 -0.00048 0.00000 0.04259 0.04259 2.78367 A1 2.01885 0.00049 0.00000 -0.00968 -0.01127 2.00759 A2 2.15116 -0.00024 0.00000 0.00211 0.00289 2.15405 A3 2.11295 -0.00026 0.00000 0.00768 0.00847 2.12142 A4 2.01800 0.00078 0.00000 -0.00945 -0.01100 2.00700 A5 2.16063 -0.00043 0.00000 0.00727 0.00804 2.16867 A6 2.10443 -0.00036 0.00000 0.00223 0.00300 2.10743 A7 2.10455 -0.00195 0.00000 -0.02586 -0.02908 2.07547 A8 2.03978 0.00096 0.00000 0.00852 0.00730 2.04708 A9 1.58885 0.00302 0.00000 0.06136 0.06208 1.65093 A10 2.11680 0.00060 0.00000 -0.00375 -0.00457 2.11223 A11 1.65303 0.00363 0.00000 0.03103 0.03194 1.68497 A12 1.66506 -0.00502 0.00000 0.00170 0.00132 1.66638 A13 2.06811 0.00130 0.00000 -0.01193 -0.01362 2.05449 A14 2.11921 -0.00081 0.00000 -0.01016 -0.00935 2.10987 A15 2.08458 -0.00029 0.00000 0.01988 0.02063 2.10521 A16 2.09444 0.00024 0.00000 -0.00581 -0.00743 2.08701 A17 2.06980 -0.00011 0.00000 0.01512 0.01590 2.08570 A18 2.11206 -0.00001 0.00000 -0.01048 -0.00971 2.10235 A19 2.10742 -0.00067 0.00000 -0.02264 -0.02609 2.08133 A20 2.02884 0.00036 0.00000 0.00124 -0.00024 2.02860 A21 2.11064 0.00044 0.00000 -0.00790 -0.00920 2.10144 A22 2.15289 0.00000 0.00000 -0.00123 -0.00123 2.15166 A23 2.15823 0.00000 0.00000 0.00067 0.00067 2.15890 A24 1.97204 0.00000 0.00000 0.00055 0.00055 1.97259 A25 2.15409 0.00000 0.00000 0.00199 0.00199 2.15608 A26 2.15603 0.00000 0.00000 -0.00257 -0.00257 2.15347 A27 1.97306 0.00000 0.00000 0.00058 0.00058 1.97364 A28 2.31805 0.00003 0.00000 -0.04017 -0.04017 2.27788 A29 2.09165 0.01399 0.00000 0.01818 0.01818 2.10983 D1 -0.03195 -0.00100 0.00000 0.01650 0.01647 -0.01547 D2 3.09300 -0.00199 0.00000 0.02009 0.01990 3.11290 D3 3.13245 -0.00007 0.00000 0.01086 0.01102 -3.13972 D4 -0.02580 -0.00106 0.00000 0.01445 0.01445 -0.01135 D5 -0.38369 0.00116 0.00000 -0.12077 -0.12030 -0.50399 D6 3.04144 0.00058 0.00000 -0.00797 -0.00781 3.03364 D7 2.73564 0.00025 0.00000 -0.11534 -0.11503 2.62061 D8 -0.12241 -0.00033 0.00000 -0.00254 -0.00253 -0.12494 D9 -3.14025 -0.00048 0.00000 0.00093 0.00085 -3.13939 D10 -0.00721 -0.00050 0.00000 -0.00055 -0.00063 -0.00784 D11 0.02534 0.00049 0.00000 -0.00478 -0.00470 0.02064 D12 -3.12482 0.00048 0.00000 -0.00625 -0.00617 -3.13099 D13 0.44630 0.00019 0.00000 0.10144 0.10070 0.54700 D14 -2.91652 -0.00166 0.00000 -0.00316 -0.00362 -2.92015 D15 -1.23079 -0.00568 0.00000 0.03082 0.03117 -1.19962 D16 -2.67922 0.00115 0.00000 0.09792 0.09734 -2.58188 D17 0.24114 -0.00070 0.00000 -0.00668 -0.00698 0.23416 D18 1.92687 -0.00472 0.00000 0.02730 0.02781 1.95468 D19 3.13409 0.00051 0.00000 -0.00054 -0.00046 3.13363 D20 -0.00570 0.00052 0.00000 -0.00139 -0.00130 -0.00700 D21 -0.02494 -0.00051 0.00000 0.00312 0.00304 -0.02190 D22 3.11846 -0.00051 0.00000 0.00227 0.00219 3.12065 D23 -0.45087 -0.00014 0.00000 -0.12036 -0.11976 -0.57063 D24 2.85251 -0.00152 0.00000 -0.10651 -0.10601 2.74650 D25 2.92181 0.00177 0.00000 -0.01248 -0.01277 2.90904 D26 -0.05799 0.00039 0.00000 0.00137 0.00097 -0.05702 D27 1.18973 0.00532 0.00000 -0.03333 -0.03355 1.15618 D28 -1.79007 0.00394 0.00000 -0.01947 -0.01980 -1.80988 D29 1.01270 -0.00116 0.00000 -0.06041 -0.06028 0.95242 D30 -1.09568 0.00023 0.00000 -0.04312 -0.04337 -1.13905 D31 3.05675 -0.00019 0.00000 -0.04463 -0.04451 3.01224 D32 0.01708 0.00069 0.00000 0.01363 0.01356 0.03065 D33 -2.99998 -0.00034 0.00000 0.02491 0.02498 -2.97499 D34 3.00017 0.00199 0.00000 -0.00273 -0.00298 2.99719 D35 -0.01689 0.00096 0.00000 0.00855 0.00844 -0.00845 D36 0.40815 -0.00104 0.00000 0.11027 0.10979 0.51794 D37 -3.03030 -0.00045 0.00000 -0.00651 -0.00620 -3.03650 D38 -2.86104 0.00001 0.00000 0.10057 0.10011 -2.76093 D39 -0.01631 0.00059 0.00000 -0.01620 -0.01587 -0.03218 D40 -1.91021 -0.00001 0.00000 0.09520 0.09520 -1.81501 Item Value Threshold Converged? Maximum Force 0.014140 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.156728 0.001800 NO RMS Displacement 0.052151 0.001200 NO Predicted change in Energy= 2.022349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548180 1.783540 -0.009671 2 6 0 -2.227316 1.031956 -1.098196 3 6 0 -1.781370 -0.379535 -1.261344 4 6 0 -1.355652 -1.086702 -0.136711 5 6 0 -0.707546 -0.365280 0.883634 6 6 0 -0.548820 1.007948 0.757177 7 6 0 -1.820497 3.063215 0.285722 8 6 0 -3.183609 1.543403 -1.884831 9 1 0 -2.090417 -0.900206 -2.169547 10 1 0 -1.372124 -2.170648 -0.121698 11 1 0 -0.225220 -0.904688 1.699589 12 1 0 0.035198 1.565595 1.489556 13 1 0 -1.324443 3.607599 1.075602 14 1 0 -3.664604 0.988495 -2.677589 15 16 0 0.804125 0.968588 -1.112333 16 8 0 1.135917 2.341889 -1.310663 17 8 0 -0.072680 0.074316 -1.887823 18 1 0 -2.548886 3.658209 -0.244098 19 1 0 -3.552828 2.555812 -1.791431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486939 0.000000 3 C 2.509971 1.489225 0.000000 4 C 2.879495 2.484544 1.395034 0.000000 5 C 2.474285 2.861751 2.398799 1.407692 0.000000 6 C 1.479297 2.502065 2.742028 2.416107 1.388142 7 C 1.341261 2.491334 3.774582 4.197182 3.653865 8 C 2.499704 1.339728 2.460224 3.648945 4.175926 9 H 3.487345 2.213546 1.091531 2.169580 3.394170 10 H 3.959690 3.455658 2.162027 1.084175 2.170648 11 H 3.449401 3.947984 3.385929 2.164025 1.090588 12 H 2.191408 3.478534 3.827650 3.407916 2.155710 13 H 2.134261 3.489200 4.644065 4.848416 4.025068 14 H 3.497017 2.135924 2.724669 4.011703 4.822780 15 S 2.722747 3.032136 2.919662 3.136987 2.836942 16 O 3.034586 3.615578 3.989880 4.397876 3.942342 17 O 2.937005 2.486572 1.875654 2.461782 2.877025 18 H 2.137932 2.780305 4.234058 4.893825 4.566265 19 H 2.791000 2.135344 3.469195 4.564382 4.876923 6 7 8 9 10 6 C 0.000000 7 C 2.462428 0.000000 8 C 3.769487 2.979800 0.000000 9 H 3.818806 4.670108 2.692092 0.000000 10 H 3.399077 5.268809 4.492693 2.514687 0.000000 11 H 2.156626 4.504240 5.252931 4.295252 2.497024 12 H 1.090150 2.671270 4.663443 4.897698 4.305369 13 H 2.731514 1.079970 4.059750 5.606961 5.901181 14 H 4.637467 4.060346 1.080622 2.510650 4.665643 15 S 2.308046 3.637397 4.102340 3.603951 3.946165 16 O 2.982230 3.436442 4.430074 4.653825 5.297820 17 O 2.845066 4.088114 3.440364 2.258389 3.138091 18 H 3.467953 1.079481 2.750870 4.969577 5.947716 19 H 4.232652 2.751907 1.081674 3.771694 5.466525 11 12 13 14 15 11 H 0.000000 12 H 2.492836 0.000000 13 H 4.685977 2.487923 0.000000 14 H 5.879897 5.602382 5.140283 0.000000 15 S 3.532085 2.778038 4.035126 4.734972 0.000000 16 O 4.631909 3.107321 3.653717 5.171573 1.426667 17 O 3.721726 3.693540 4.778377 3.789640 1.473056 18 H 5.476986 3.749944 1.800953 3.780752 4.385269 19 H 5.935929 4.961788 3.780454 1.803955 4.686523 16 17 18 19 16 O 0.000000 17 O 2.633574 0.000000 18 H 4.055617 4.655934 0.000000 19 H 4.718181 4.275341 2.148818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781514 0.793922 0.678613 2 6 0 -1.409886 -0.018029 -0.396967 3 6 0 -0.861508 -1.394326 -0.548222 4 6 0 -0.377417 -2.055400 0.580830 5 6 0 0.221819 -1.276587 1.588780 6 6 0 0.277445 0.103130 1.446554 7 6 0 -1.146132 2.053117 0.962271 8 6 0 -2.406428 0.412332 -1.182182 9 1 0 -1.136808 -1.946576 -1.448594 10 1 0 -0.313345 -3.137351 0.607522 11 1 0 0.747968 -1.769626 2.406987 12 1 0 0.823101 0.710664 2.168765 13 1 0 -0.686849 2.641550 1.742746 14 1 0 -2.849931 -0.185511 -1.965529 15 16 0 1.617755 0.143262 -0.432019 16 8 0 1.845507 1.535075 -0.647345 17 8 0 0.804821 -0.822128 -1.191660 18 1 0 -1.919979 2.586547 0.431337 19 1 0 -2.849130 1.395577 -1.096959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975403 1.1085106 0.9409521 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0276966810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999271 0.007820 -0.003757 -0.037172 Ang= 4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.939038811208E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0003 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 -0.000816934 0.000541725 0.000108972 2 6 -0.000902870 0.000791081 -0.000431758 3 6 0.001852689 0.003150689 -0.004371540 4 6 0.003347534 -0.001587718 0.005152358 5 6 -0.000981282 -0.005524605 -0.001502087 6 6 0.002500988 0.004183173 -0.002010478 7 6 -0.000003543 -0.000150873 -0.000127406 8 6 0.000144060 -0.000026461 0.000175566 9 1 -0.000582290 -0.000341637 -0.000183424 10 1 -0.000333807 -0.000047371 0.000306490 11 1 -0.000384590 0.000009183 0.000150558 12 1 -0.000109033 0.000097872 0.000403700 13 1 -0.000013330 -0.000016751 0.000005539 14 1 -0.000002352 -0.000002248 0.000012601 15 16 0.001343299 0.001911461 0.004880071 16 8 0.000120406 0.000729925 0.000005598 17 8 -0.005275850 -0.003758198 -0.002495537 18 1 0.000059595 0.000024271 -0.000052262 19 1 0.000037309 0.000016484 -0.000026960 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524605 RMS 0.001946837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007516081 RMS 0.001460669 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05195 0.00187 0.00849 0.01070 0.01270 Eigenvalues --- 0.01691 0.01826 0.01933 0.01984 0.02088 Eigenvalues --- 0.02362 0.02866 0.03584 0.04208 0.04440 Eigenvalues --- 0.04580 0.06580 0.07806 0.08030 0.08538 Eigenvalues --- 0.08595 0.10158 0.10435 0.10681 0.10800 Eigenvalues --- 0.10907 0.13701 0.14485 0.14874 0.15654 Eigenvalues --- 0.17921 0.18979 0.26021 0.26374 0.26848 Eigenvalues --- 0.26902 0.27264 0.27933 0.27989 0.28053 Eigenvalues --- 0.30051 0.36881 0.37404 0.39224 0.45772 Eigenvalues --- 0.50293 0.57500 0.60632 0.72087 0.75597 Eigenvalues --- 0.77181 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 D38 1 -0.75922 -0.21139 0.20355 -0.18204 0.18172 R19 D7 D13 D24 R9 1 0.17651 -0.17096 0.15848 -0.15707 -0.13981 RFO step: Lambda0=9.340828580D-04 Lambda=-5.56989363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01846115 RMS(Int)= 0.00029832 Iteration 2 RMS(Cart)= 0.00041031 RMS(Int)= 0.00007766 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00007766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80991 -0.00012 0.00000 0.00017 0.00017 2.81008 R2 2.79547 0.00081 0.00000 0.00013 0.00014 2.79561 R3 2.53462 -0.00018 0.00000 0.00023 0.00023 2.53485 R4 2.81423 0.00076 0.00000 -0.00309 -0.00310 2.81112 R5 2.53172 -0.00023 0.00000 0.00049 0.00049 2.53220 R6 2.63623 0.00460 0.00000 -0.00581 -0.00582 2.63041 R7 2.06269 0.00048 0.00000 0.00056 0.00056 2.06325 R8 3.54447 -0.00454 0.00000 0.09765 0.09765 3.64212 R9 2.66015 -0.00239 0.00000 0.00618 0.00618 2.66634 R10 2.04879 0.00006 0.00000 0.00051 0.00051 2.04930 R11 2.62321 0.00472 0.00000 -0.00326 -0.00324 2.61997 R12 2.06091 -0.00006 0.00000 -0.00036 -0.00036 2.06055 R13 2.06009 0.00026 0.00000 0.00058 0.00058 2.06066 R14 2.04085 -0.00001 0.00000 0.00015 0.00015 2.04099 R15 2.03992 0.00000 0.00000 0.00028 0.00028 2.04020 R16 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R17 2.04407 0.00000 0.00000 -0.00029 -0.00029 2.04378 R18 2.69601 0.00073 0.00000 -0.00109 -0.00109 2.69492 R19 2.78367 0.00505 0.00000 -0.00519 -0.00519 2.77848 A1 2.00759 0.00001 0.00000 0.00477 0.00460 2.01218 A2 2.15405 -0.00012 0.00000 -0.00155 -0.00146 2.15259 A3 2.12142 0.00012 0.00000 -0.00323 -0.00314 2.11827 A4 2.00700 -0.00023 0.00000 0.00363 0.00342 2.01042 A5 2.16867 0.00003 0.00000 -0.00283 -0.00273 2.16595 A6 2.10743 0.00021 0.00000 -0.00081 -0.00071 2.10672 A7 2.07547 0.00091 0.00000 0.01241 0.01204 2.08751 A8 2.04708 -0.00066 0.00000 -0.00193 -0.00201 2.04507 A9 1.65093 -0.00066 0.00000 -0.02114 -0.02103 1.62990 A10 2.11223 -0.00007 0.00000 -0.00062 -0.00069 2.11154 A11 1.68497 -0.00208 0.00000 -0.01204 -0.01191 1.67306 A12 1.66638 0.00222 0.00000 0.00309 0.00304 1.66943 A13 2.05449 -0.00092 0.00000 0.00500 0.00476 2.05925 A14 2.10987 0.00069 0.00000 0.00204 0.00210 2.11196 A15 2.10521 0.00020 0.00000 -0.00442 -0.00436 2.10085 A16 2.08701 0.00002 0.00000 0.00307 0.00288 2.08989 A17 2.08570 -0.00006 0.00000 -0.00286 -0.00279 2.08290 A18 2.10235 0.00004 0.00000 0.00100 0.00108 2.10343 A19 2.08133 0.00016 0.00000 0.00769 0.00742 2.08875 A20 2.02860 -0.00011 0.00000 0.00058 0.00053 2.02913 A21 2.10144 -0.00019 0.00000 0.00143 0.00140 2.10284 A22 2.15166 -0.00001 0.00000 0.00032 0.00032 2.15198 A23 2.15890 0.00001 0.00000 -0.00014 -0.00014 2.15876 A24 1.97259 0.00000 0.00000 -0.00019 -0.00019 1.97240 A25 2.15608 0.00000 0.00000 -0.00057 -0.00057 2.15551 A26 2.15347 -0.00001 0.00000 0.00066 0.00066 2.15412 A27 1.97364 0.00001 0.00000 -0.00009 -0.00009 1.97355 A28 2.27788 0.00015 0.00000 0.00443 0.00443 2.28231 A29 2.10983 -0.00752 0.00000 -0.01709 -0.01709 2.09274 D1 -0.01547 0.00057 0.00000 0.00209 0.00208 -0.01339 D2 3.11290 0.00093 0.00000 0.00082 0.00080 3.11370 D3 -3.13972 0.00009 0.00000 0.00234 0.00235 -3.13738 D4 -0.01135 0.00046 0.00000 0.00108 0.00107 -0.01028 D5 -0.50399 -0.00053 0.00000 0.03248 0.03251 -0.47148 D6 3.03364 -0.00010 0.00000 0.00674 0.00675 3.04039 D7 2.62061 -0.00007 0.00000 0.03225 0.03227 2.65288 D8 -0.12494 0.00036 0.00000 0.00651 0.00650 -0.11844 D9 -3.13939 0.00024 0.00000 0.00018 0.00017 -3.13923 D10 -0.00784 0.00018 0.00000 -0.00032 -0.00033 -0.00817 D11 0.02064 -0.00027 0.00000 0.00037 0.00038 0.02101 D12 -3.13099 -0.00032 0.00000 -0.00013 -0.00012 -3.13111 D13 0.54700 -0.00012 0.00000 -0.03886 -0.03896 0.50804 D14 -2.92015 0.00044 0.00000 -0.00693 -0.00696 -2.92710 D15 -1.19962 0.00250 0.00000 -0.01501 -0.01495 -1.21458 D16 -2.58188 -0.00046 0.00000 -0.03763 -0.03772 -2.61960 D17 0.23416 0.00009 0.00000 -0.00569 -0.00571 0.22845 D18 1.95468 0.00216 0.00000 -0.01377 -0.01371 1.94097 D19 3.13363 -0.00018 0.00000 0.00034 0.00034 3.13398 D20 -0.00700 -0.00015 0.00000 0.00180 0.00181 -0.00519 D21 -0.02190 0.00020 0.00000 -0.00097 -0.00097 -0.02287 D22 3.12065 0.00023 0.00000 0.00050 0.00049 3.12114 D23 -0.57063 0.00009 0.00000 0.04296 0.04305 -0.52758 D24 2.74650 0.00027 0.00000 0.02668 0.02674 2.77324 D25 2.90904 -0.00039 0.00000 0.00992 0.00993 2.91897 D26 -0.05702 -0.00021 0.00000 -0.00636 -0.00639 -0.06340 D27 1.15618 -0.00169 0.00000 0.01400 0.01398 1.17016 D28 -1.80988 -0.00151 0.00000 -0.00228 -0.00234 -1.81221 D29 0.95242 0.00102 0.00000 0.03291 0.03294 0.98536 D30 -1.13905 0.00054 0.00000 0.02593 0.02590 -1.11316 D31 3.01224 0.00056 0.00000 0.02820 0.02820 3.04044 D32 0.03065 -0.00025 0.00000 -0.00826 -0.00823 0.02242 D33 -2.97499 -0.00024 0.00000 -0.01838 -0.01835 -2.99335 D34 2.99719 -0.00038 0.00000 0.00866 0.00865 3.00584 D35 -0.00845 -0.00037 0.00000 -0.00146 -0.00147 -0.00992 D36 0.51794 0.00028 0.00000 -0.03111 -0.03115 0.48679 D37 -3.03650 -0.00015 0.00000 -0.00439 -0.00440 -3.04090 D38 -2.76093 0.00027 0.00000 -0.02120 -0.02121 -2.78214 D39 -0.03218 -0.00016 0.00000 0.00552 0.00554 -0.02664 D40 -1.81501 0.00022 0.00000 -0.03287 -0.03287 -1.84788 Item Value Threshold Converged? Maximum Force 0.007516 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.067347 0.001800 NO RMS Displacement 0.018455 0.001200 NO Predicted change in Energy= 1.947678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555197 1.781218 -0.008161 2 6 0 -2.237025 1.028181 -1.094118 3 6 0 -1.806963 -0.387378 -1.249490 4 6 0 -1.346319 -1.091773 -0.140810 5 6 0 -0.697786 -0.367060 0.881450 6 6 0 -0.562411 1.008225 0.769911 7 6 0 -1.820283 3.064718 0.277619 8 6 0 -3.186610 1.545597 -1.885400 9 1 0 -2.126055 -0.909040 -2.153996 10 1 0 -1.348282 -2.176133 -0.127569 11 1 0 -0.206177 -0.908024 1.690550 12 1 0 0.017076 1.568416 1.504400 13 1 0 -1.323201 3.611743 1.065132 14 1 0 -3.671091 0.991340 -2.676471 15 16 0 0.810365 0.966635 -1.114334 16 8 0 1.162999 2.338286 -1.281535 17 8 0 -0.063492 0.095617 -1.914029 18 1 0 -2.543192 3.660705 -0.258852 19 1 0 -3.545310 2.562232 -1.798952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487029 0.000000 3 C 2.511393 1.487583 0.000000 4 C 2.883626 2.489248 1.391954 0.000000 5 C 2.478237 2.866849 2.402414 1.410964 0.000000 6 C 1.479371 2.505860 2.752199 2.419487 1.386426 7 C 1.341386 2.490546 3.774813 4.204301 3.660835 8 C 2.498209 1.339985 2.458496 3.658686 4.184252 9 H 3.488262 2.210991 1.091825 2.166633 3.398180 10 H 3.964555 3.462905 2.160726 1.084442 2.171176 11 H 3.455068 3.953177 3.387835 2.165079 1.090396 12 H 2.192070 3.482114 3.838771 3.412062 2.155264 13 H 2.134620 3.488871 4.645909 4.855707 4.031843 14 H 3.495825 2.135825 2.722520 4.021630 4.831625 15 S 2.735515 3.048078 2.949919 3.136252 2.834857 16 O 3.052932 3.648515 4.031246 4.400368 3.931911 17 O 2.949367 2.503233 1.927327 2.489949 2.903636 18 H 2.138096 2.778774 4.232065 4.902294 4.574790 19 H 2.788811 2.135817 3.467558 4.575669 4.886072 6 7 8 9 10 6 C 0.000000 7 C 2.460439 0.000000 8 C 3.771719 2.975438 0.000000 9 H 3.830159 4.668726 2.687408 0.000000 10 H 3.400470 5.277640 4.507848 2.513337 0.000000 11 H 2.155572 4.514908 5.262191 4.297263 2.493604 12 H 1.090456 2.668296 4.664212 4.910668 4.306875 13 H 2.728418 1.080048 4.055476 5.607569 5.909541 14 H 4.641307 4.055988 1.080610 2.504308 4.682439 15 S 2.331656 3.641400 4.111635 3.636154 3.938330 16 O 2.992413 3.443637 4.462298 4.703636 5.293217 17 O 2.878421 4.087200 3.443418 2.306748 3.162748 18 H 3.466626 1.079629 2.744690 4.964689 5.959339 19 H 4.232220 2.745971 1.081520 3.766971 5.483845 11 12 13 14 15 11 H 0.000000 12 H 2.493441 0.000000 13 H 4.697572 2.482839 0.000000 14 H 5.889320 5.604934 5.136019 0.000000 15 S 3.523503 2.801645 4.037174 4.745981 0.000000 16 O 4.609389 3.109225 3.648251 5.208506 1.426091 17 O 3.744416 3.723075 4.777595 3.794524 1.470310 18 H 5.489544 3.747227 1.801030 3.773929 4.385910 19 H 5.947194 4.958871 3.773886 1.803763 4.688980 16 17 18 19 16 O 0.000000 17 O 2.633229 0.000000 18 H 4.065775 4.647406 0.000000 19 H 4.741945 4.268547 2.140745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778117 0.803254 0.678638 2 6 0 -1.422013 -0.005474 -0.390292 3 6 0 -0.907479 -1.394197 -0.530316 4 6 0 -0.394934 -2.053215 0.583474 5 6 0 0.216909 -1.275700 1.589425 6 6 0 0.266869 0.103550 1.457713 7 6 0 -1.118771 2.072119 0.949286 8 6 0 -2.408352 0.441606 -1.179478 9 1 0 -1.201915 -1.947253 -1.424474 10 1 0 -0.330401 -3.135370 0.611627 11 1 0 0.747745 -1.774002 2.401135 12 1 0 0.817360 0.708536 2.178855 13 1 0 -0.649259 2.659689 1.724414 14 1 0 -2.864876 -0.152463 -1.958185 15 16 0 1.623137 0.118958 -0.438842 16 8 0 1.889677 1.507057 -0.628239 17 8 0 0.797297 -0.815156 -1.218092 18 1 0 -1.881456 2.615104 0.411626 19 1 0 -2.827843 1.435563 -1.103572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961704 1.0987098 0.9347546 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 349.4334151861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000431 -0.000513 0.006698 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952785153510E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0003 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 0.000141494 -0.000076872 -0.000110026 2 6 0.000369826 -0.000180572 0.000081359 3 6 -0.000994084 -0.000529628 0.000811964 4 6 -0.000380797 0.000261113 -0.000827660 5 6 0.000120666 0.000635325 0.000307698 6 6 -0.000511837 -0.000577066 0.000475097 7 6 0.000031417 0.000039125 -0.000015863 8 6 -0.000001545 0.000013140 -0.000073836 9 1 0.000228436 0.000088280 0.000023301 10 1 0.000118742 -0.000003848 -0.000085106 11 1 0.000089509 -0.000036040 -0.000043733 12 1 0.000038078 0.000005494 -0.000055946 13 1 0.000005487 0.000004690 -0.000002973 14 1 -0.000000177 0.000000555 -0.000008173 15 16 -0.000214658 -0.000011153 -0.000680145 16 8 0.000122831 -0.000058526 -0.000103223 17 8 0.000852658 0.000426883 0.000291731 18 1 -0.000006877 -0.000001592 0.000008747 19 1 -0.000009168 0.000000691 0.000006787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994084 RMS 0.000324784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673588 RMS 0.000278929 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06504 0.00182 0.00939 0.01075 0.01318 Eigenvalues --- 0.01689 0.01824 0.01931 0.01987 0.02122 Eigenvalues --- 0.02398 0.02882 0.03621 0.04199 0.04439 Eigenvalues --- 0.04579 0.06608 0.07824 0.08048 0.08538 Eigenvalues --- 0.08595 0.10177 0.10450 0.10683 0.10803 Eigenvalues --- 0.10916 0.13719 0.14521 0.14875 0.15671 Eigenvalues --- 0.17924 0.19074 0.26023 0.26382 0.26848 Eigenvalues --- 0.26902 0.27269 0.27933 0.27995 0.28058 Eigenvalues --- 0.30480 0.36910 0.37421 0.39232 0.45777 Eigenvalues --- 0.50295 0.57534 0.60673 0.72069 0.75596 Eigenvalues --- 0.77180 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R19 1 -0.75457 -0.20740 0.19876 -0.18787 0.18132 D38 D7 D13 D24 R9 1 0.17603 -0.16960 0.16393 -0.15619 -0.14311 RFO step: Lambda0=3.337734813D-05 Lambda=-1.91725263D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450449 RMS(Int)= 0.00001822 Iteration 2 RMS(Cart)= 0.00003075 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81008 0.00004 0.00000 -0.00006 -0.00006 2.81001 R2 2.79561 -0.00004 0.00000 0.00010 0.00010 2.79570 R3 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R4 2.81112 -0.00025 0.00000 0.00026 0.00026 2.81138 R5 2.53220 0.00006 0.00000 -0.00002 -0.00002 2.53218 R6 2.63041 -0.00063 0.00000 0.00176 0.00176 2.63217 R7 2.06325 -0.00013 0.00000 -0.00017 -0.00017 2.06308 R8 3.64212 0.00095 0.00000 -0.01850 -0.01850 3.62362 R9 2.66634 0.00032 0.00000 -0.00182 -0.00182 2.66452 R10 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R11 2.61997 -0.00059 0.00000 0.00151 0.00151 2.62148 R12 2.06055 0.00003 0.00000 0.00004 0.00004 2.06059 R13 2.06066 -0.00001 0.00000 -0.00004 -0.00004 2.06062 R14 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R15 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R16 2.04206 0.00001 0.00000 0.00003 0.00003 2.04209 R17 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R18 2.69492 -0.00001 0.00000 0.00039 0.00039 2.69532 R19 2.77848 -0.00052 0.00000 0.00221 0.00221 2.78069 A1 2.01218 0.00002 0.00000 -0.00074 -0.00074 2.01144 A2 2.15259 0.00000 0.00000 0.00016 0.00016 2.15275 A3 2.11827 -0.00003 0.00000 0.00060 0.00060 2.11887 A4 2.01042 0.00002 0.00000 -0.00043 -0.00043 2.00999 A5 2.16595 0.00002 0.00000 0.00039 0.00039 2.16634 A6 2.10672 -0.00003 0.00000 0.00006 0.00006 2.10678 A7 2.08751 -0.00008 0.00000 -0.00102 -0.00102 2.08649 A8 2.04507 0.00019 0.00000 0.00066 0.00066 2.04573 A9 1.62990 -0.00008 0.00000 0.00280 0.00280 1.63270 A10 2.11154 -0.00009 0.00000 -0.00026 -0.00026 2.11129 A11 1.67306 0.00047 0.00000 0.00007 0.00007 1.67312 A12 1.66943 -0.00045 0.00000 -0.00073 -0.00073 1.66870 A13 2.05925 0.00024 0.00000 -0.00057 -0.00057 2.05868 A14 2.11196 -0.00015 0.00000 -0.00077 -0.00076 2.11120 A15 2.10085 -0.00008 0.00000 0.00097 0.00097 2.10181 A16 2.08989 -0.00012 0.00000 -0.00058 -0.00059 2.08930 A17 2.08290 0.00004 0.00000 0.00068 0.00068 2.08358 A18 2.10343 0.00007 0.00000 -0.00031 -0.00031 2.10312 A19 2.08875 0.00002 0.00000 -0.00091 -0.00092 2.08783 A20 2.02913 0.00000 0.00000 -0.00014 -0.00014 2.02899 A21 2.10284 0.00003 0.00000 -0.00070 -0.00070 2.10214 A22 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A23 2.15876 0.00000 0.00000 0.00006 0.00006 2.15882 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A26 2.15412 0.00000 0.00000 -0.00012 -0.00012 2.15400 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28231 -0.00003 0.00000 -0.00118 -0.00118 2.28113 A29 2.09274 0.00167 0.00000 0.00301 0.00301 2.09575 D1 -0.01339 -0.00014 0.00000 0.00117 0.00117 -0.01222 D2 3.11370 -0.00020 0.00000 0.00288 0.00288 3.11659 D3 -3.13738 -0.00004 0.00000 -0.00004 -0.00004 -3.13742 D4 -0.01028 -0.00011 0.00000 0.00167 0.00167 -0.00861 D5 -0.47148 0.00019 0.00000 -0.00556 -0.00556 -0.47704 D6 3.04039 0.00002 0.00000 -0.00045 -0.00045 3.03994 D7 2.65288 0.00010 0.00000 -0.00438 -0.00438 2.64850 D8 -0.11844 -0.00007 0.00000 0.00073 0.00073 -0.11770 D9 -3.13923 -0.00004 0.00000 0.00030 0.00030 -3.13893 D10 -0.00817 -0.00004 0.00000 0.00052 0.00052 -0.00765 D11 0.02101 0.00005 0.00000 -0.00097 -0.00097 0.02004 D12 -3.13111 0.00006 0.00000 -0.00075 -0.00075 -3.13186 D13 0.50804 -0.00007 0.00000 0.00364 0.00364 0.51167 D14 -2.92710 -0.00004 0.00000 0.00134 0.00133 -2.92577 D15 -1.21458 -0.00056 0.00000 0.00208 0.00208 -1.21250 D16 -2.61960 -0.00001 0.00000 0.00199 0.00198 -2.61761 D17 0.22845 0.00003 0.00000 -0.00032 -0.00032 0.22813 D18 1.94097 -0.00050 0.00000 0.00042 0.00042 1.94140 D19 3.13398 0.00003 0.00000 -0.00051 -0.00051 3.13347 D20 -0.00519 0.00002 0.00000 -0.00080 -0.00080 -0.00599 D21 -0.02287 -0.00004 0.00000 0.00129 0.00129 -0.02158 D22 3.12114 -0.00004 0.00000 0.00100 0.00100 3.12214 D23 -0.52758 0.00012 0.00000 -0.00441 -0.00440 -0.53198 D24 2.77324 0.00007 0.00000 -0.00193 -0.00193 2.77131 D25 2.91897 0.00003 0.00000 -0.00216 -0.00216 2.91680 D26 -0.06340 -0.00002 0.00000 0.00031 0.00031 -0.06309 D27 1.17016 0.00029 0.00000 -0.00129 -0.00129 1.16887 D28 -1.81221 0.00024 0.00000 0.00119 0.00119 -1.81102 D29 0.98536 -0.00036 0.00000 -0.01042 -0.01042 0.97494 D30 -1.11316 -0.00033 0.00000 -0.00983 -0.00983 -1.12298 D31 3.04044 -0.00024 0.00000 -0.00944 -0.00944 3.03100 D32 0.02242 -0.00003 0.00000 0.00001 0.00001 0.02242 D33 -2.99335 0.00000 0.00000 0.00198 0.00198 -2.99137 D34 3.00584 0.00001 0.00000 -0.00262 -0.00262 3.00322 D35 -0.00992 0.00004 0.00000 -0.00065 -0.00065 -0.01057 D36 0.48679 -0.00013 0.00000 0.00514 0.00514 0.49193 D37 -3.04090 0.00005 0.00000 -0.00007 -0.00007 -3.04097 D38 -2.78214 -0.00016 0.00000 0.00322 0.00322 -2.77892 D39 -0.02664 0.00001 0.00000 -0.00199 -0.00199 -0.02863 D40 -1.84788 -0.00035 0.00000 0.00256 0.00256 -1.84532 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.023810 0.001800 NO RMS Displacement 0.004507 0.001200 NO Predicted change in Energy= 7.111052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554363 1.781020 -0.007307 2 6 0 -2.235470 1.028581 -1.094084 3 6 0 -1.804096 -0.386646 -1.250150 4 6 0 -1.347267 -1.091970 -0.139316 5 6 0 -0.699180 -0.368135 0.882523 6 6 0 -0.560369 1.007430 0.768725 7 6 0 -1.820086 3.064107 0.279688 8 6 0 -3.183857 1.546259 -1.886611 9 1 0 -2.120962 -0.908199 -2.155394 10 1 0 -1.350526 -2.176322 -0.126911 11 1 0 -0.208637 -0.908744 1.692536 12 1 0 0.019197 1.566937 1.503637 13 1 0 -1.323216 3.610608 1.067676 14 1 0 -3.667339 0.992297 -2.678521 15 16 0 0.805332 0.970817 -1.113689 16 8 0 1.154995 2.341767 -1.294135 17 8 0 -0.066978 0.090593 -1.907122 18 1 0 -2.543448 3.660204 -0.255995 19 1 0 -3.542682 2.562899 -1.800203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486995 0.000000 3 C 2.511135 1.487719 0.000000 4 C 2.883468 2.489422 1.392884 0.000000 5 C 2.478307 2.866701 2.401973 1.410003 0.000000 6 C 1.479423 2.505288 2.750665 2.418931 1.387226 7 C 1.341375 2.490614 3.774699 4.203819 3.660618 8 C 2.498429 1.339974 2.458647 3.658737 4.184092 9 H 3.488153 2.211472 1.091737 2.167244 3.397363 10 H 3.964393 3.462651 2.161095 1.084428 2.170886 11 H 3.454747 3.953041 3.387842 2.164655 1.090418 12 H 2.192003 3.481595 3.837216 3.411203 2.155540 13 H 2.134575 3.488879 4.645600 4.855064 4.031637 14 H 3.496017 2.135886 2.722757 4.021749 4.831333 15 S 2.729225 3.041413 2.944561 3.136586 2.835702 16 O 3.051391 3.641391 4.025219 4.402894 3.939464 17 O 2.946041 2.498642 1.917537 2.482485 2.896934 18 H 2.138099 2.778971 4.232255 4.901798 4.574392 19 H 2.789125 2.135776 3.467716 4.575637 4.886049 6 7 8 9 10 6 C 0.000000 7 C 2.460887 0.000000 8 C 3.771451 2.976002 0.000000 9 H 3.828258 4.668979 2.688188 0.000000 10 H 3.400409 5.277111 4.507245 2.513256 0.000000 11 H 2.156122 4.514029 5.262060 4.296924 2.494203 12 H 1.090432 2.668808 4.664094 4.908675 4.306601 13 H 2.729074 1.080032 4.056025 5.607513 5.909005 14 H 4.640798 4.056568 1.080625 2.505360 4.681718 15 S 2.325933 3.635406 4.103922 3.630295 3.940296 16 O 2.996386 3.442355 4.450787 4.694246 5.296525 17 O 2.871269 4.086234 3.440105 2.297406 3.155242 18 H 3.466968 1.079602 2.745505 4.965533 5.958587 19 H 4.232383 2.746723 1.081563 3.767754 5.483217 11 12 13 14 15 11 H 0.000000 12 H 2.493309 0.000000 13 H 4.696518 2.483692 0.000000 14 H 5.889204 5.604571 5.136581 0.000000 15 S 3.526440 2.797099 4.032067 4.738560 0.000000 16 O 4.620121 3.117360 3.650978 5.195431 1.426299 17 O 3.738486 3.717566 4.776826 3.790874 1.471480 18 H 5.488479 3.747696 1.800981 3.774850 4.379813 19 H 5.947048 4.959262 3.774712 1.803822 4.680945 16 17 18 19 16 O 0.000000 17 O 2.633772 0.000000 18 H 4.061341 4.647714 0.000000 19 H 4.730029 4.266644 2.141757 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776036 0.799880 0.682831 2 6 0 -1.418827 -0.002868 -0.391212 3 6 0 -0.903607 -1.390778 -0.538046 4 6 0 -0.396005 -2.056409 0.575238 5 6 0 0.215050 -1.284837 1.584890 6 6 0 0.269209 0.095456 1.457391 7 6 0 -1.116856 2.067198 0.960378 8 6 0 -2.403150 0.448732 -1.180323 9 1 0 -1.195413 -1.939253 -1.435774 10 1 0 -0.333346 -3.138795 0.597547 11 1 0 0.743917 -1.786909 2.395590 12 1 0 0.819566 0.696100 2.182218 13 1 0 -0.647829 2.650358 1.739100 14 1 0 -2.858392 -0.141101 -1.963012 15 16 0 1.619622 0.123610 -0.436164 16 8 0 1.883990 1.511438 -0.632059 17 8 0 0.796071 -0.815453 -1.214096 18 1 0 -1.879294 2.613178 0.425463 19 1 0 -2.822319 1.442535 -1.100127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950177 1.1017937 0.9366496 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 349.5527786385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002012 0.000015 -0.000007 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953579075360E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0003 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 -0.000029003 0.000008668 0.000003514 2 6 0.000014743 -0.000018149 0.000020476 3 6 -0.000000624 -0.000008069 -0.000044253 4 6 -0.000005401 0.000009540 0.000051732 5 6 0.000004271 -0.000059870 -0.000009114 6 6 0.000002643 0.000104305 -0.000039327 7 6 0.000005214 0.000004825 -0.000006516 8 6 0.000002400 0.000002947 -0.000002705 9 1 0.000008105 0.000005064 0.000005011 10 1 0.000010466 -0.000003950 -0.000004636 11 1 0.000006437 -0.000002773 -0.000004332 12 1 0.000002275 -0.000002374 0.000002160 13 1 -0.000001554 -0.000000059 0.000000259 14 1 -0.000000464 -0.000000389 -0.000000645 15 16 0.000119410 -0.000045458 0.000019349 16 8 -0.000053961 -0.000007676 0.000049903 17 8 -0.000086129 0.000011374 -0.000040180 18 1 0.000001199 0.000000794 -0.000000450 19 1 -0.000000029 0.000001249 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119410 RMS 0.000030957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139016 RMS 0.000034789 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06764 0.00165 0.00989 0.01081 0.01344 Eigenvalues --- 0.01683 0.01814 0.01928 0.01986 0.02133 Eigenvalues --- 0.02393 0.02887 0.03943 0.04259 0.04448 Eigenvalues --- 0.04575 0.06630 0.07829 0.08075 0.08538 Eigenvalues --- 0.08595 0.10193 0.10448 0.10684 0.10805 Eigenvalues --- 0.10915 0.13724 0.14553 0.14876 0.15686 Eigenvalues --- 0.17924 0.19369 0.26026 0.26383 0.26848 Eigenvalues --- 0.26903 0.27272 0.27933 0.28002 0.28063 Eigenvalues --- 0.30915 0.36936 0.37424 0.39252 0.45789 Eigenvalues --- 0.50294 0.57540 0.60811 0.72055 0.75596 Eigenvalues --- 0.77179 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R19 1 -0.75965 -0.20318 0.19448 -0.18928 0.18044 D38 D13 D7 D24 R9 1 0.16618 0.16591 -0.16405 -0.14676 -0.14072 RFO step: Lambda0=8.030500395D-08 Lambda=-1.04527801D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137386 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 -0.00003 0.00000 -0.00005 -0.00005 2.80997 R2 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R3 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R4 2.81138 0.00001 0.00000 -0.00005 -0.00005 2.81133 R5 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R6 2.63217 0.00002 0.00000 -0.00011 -0.00011 2.63206 R7 2.06308 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R8 3.62362 -0.00004 0.00000 0.00073 0.00073 3.62435 R9 2.66452 0.00001 0.00000 0.00012 0.00012 2.66464 R10 2.04927 0.00000 0.00000 0.00002 0.00002 2.04929 R11 2.62148 0.00009 0.00000 -0.00004 -0.00004 2.62144 R12 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R13 2.06062 0.00000 0.00000 0.00002 0.00002 2.06063 R14 2.04097 0.00000 0.00000 0.00001 0.00001 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R17 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R18 2.69532 -0.00003 0.00000 0.00000 0.00000 2.69532 R19 2.78069 0.00004 0.00000 -0.00005 -0.00005 2.78065 A1 2.01144 -0.00003 0.00000 -0.00003 -0.00003 2.01141 A2 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A3 2.11887 0.00002 0.00000 0.00001 0.00001 2.11888 A4 2.00999 0.00005 0.00000 0.00010 0.00010 2.01010 A5 2.16634 -0.00003 0.00000 -0.00005 -0.00005 2.16630 A6 2.10678 -0.00002 0.00000 -0.00006 -0.00006 2.10672 A7 2.08649 0.00000 0.00000 -0.00009 -0.00009 2.08640 A8 2.04573 -0.00004 0.00000 0.00004 0.00004 2.04576 A9 1.63270 0.00003 0.00000 -0.00018 -0.00018 1.63252 A10 2.11129 0.00004 0.00000 0.00017 0.00017 2.11146 A11 1.67312 -0.00007 0.00000 0.00026 0.00026 1.67338 A12 1.66870 0.00002 0.00000 -0.00048 -0.00048 1.66822 A13 2.05868 -0.00003 0.00000 0.00000 0.00000 2.05868 A14 2.11120 0.00002 0.00000 0.00000 0.00000 2.11120 A15 2.10181 0.00002 0.00000 -0.00008 -0.00008 2.10174 A16 2.08930 0.00001 0.00000 0.00002 0.00002 2.08933 A17 2.08358 -0.00001 0.00000 -0.00008 -0.00008 2.08351 A18 2.10312 0.00000 0.00000 0.00003 0.00003 2.10315 A19 2.08783 0.00000 0.00000 0.00016 0.00016 2.08799 A20 2.02899 0.00000 0.00000 0.00001 0.00001 2.02901 A21 2.10214 0.00000 0.00000 0.00003 0.00003 2.10217 A22 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A23 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 0.00003 0.00000 0.00003 0.00003 2.28116 A29 2.09575 -0.00012 0.00000 0.00028 0.00028 2.09603 D1 -0.01222 0.00002 0.00000 -0.00096 -0.00096 -0.01319 D2 3.11659 0.00003 0.00000 -0.00093 -0.00093 3.11566 D3 -3.13742 0.00000 0.00000 -0.00121 -0.00121 -3.13863 D4 -0.00861 0.00001 0.00000 -0.00118 -0.00118 -0.00978 D5 -0.47704 -0.00001 0.00000 0.00093 0.00093 -0.47611 D6 3.03994 -0.00001 0.00000 0.00035 0.00035 3.04029 D7 2.64850 0.00001 0.00000 0.00118 0.00118 2.64968 D8 -0.11770 0.00001 0.00000 0.00060 0.00060 -0.11711 D9 -3.13893 0.00001 0.00000 0.00013 0.00013 -3.13880 D10 -0.00765 0.00001 0.00000 0.00008 0.00008 -0.00756 D11 0.02004 -0.00001 0.00000 -0.00014 -0.00014 0.01991 D12 -3.13186 -0.00001 0.00000 -0.00018 -0.00018 -3.13204 D13 0.51167 0.00000 0.00000 0.00057 0.00057 0.51224 D14 -2.92577 0.00002 0.00000 0.00102 0.00102 -2.92475 D15 -1.21250 0.00006 0.00000 0.00038 0.00038 -1.21212 D16 -2.61761 -0.00001 0.00000 0.00053 0.00053 -2.61708 D17 0.22813 0.00001 0.00000 0.00098 0.00098 0.22911 D18 1.94140 0.00005 0.00000 0.00035 0.00035 1.94175 D19 3.13347 -0.00001 0.00000 -0.00007 -0.00007 3.13340 D20 -0.00599 -0.00001 0.00000 -0.00011 -0.00011 -0.00610 D21 -0.02158 0.00001 0.00000 -0.00002 -0.00002 -0.02161 D22 3.12214 0.00001 0.00000 -0.00007 -0.00007 3.12208 D23 -0.53198 0.00000 0.00000 -0.00003 -0.00003 -0.53201 D24 2.77131 0.00001 0.00000 0.00048 0.00048 2.77179 D25 2.91680 -0.00001 0.00000 -0.00047 -0.00047 2.91633 D26 -0.06309 0.00001 0.00000 0.00004 0.00004 -0.06305 D27 1.16887 0.00000 0.00000 -0.00010 -0.00010 1.16877 D28 -1.81102 0.00001 0.00000 0.00041 0.00041 -1.81061 D29 0.97494 0.00011 0.00000 0.00269 0.00269 0.97763 D30 -1.12298 0.00011 0.00000 0.00278 0.00278 -1.12020 D31 3.03100 0.00008 0.00000 0.00265 0.00265 3.03365 D32 0.02242 0.00002 0.00000 0.00000 0.00000 0.02243 D33 -2.99137 0.00001 0.00000 0.00021 0.00021 -2.99115 D34 3.00322 0.00001 0.00000 -0.00050 -0.00050 3.00272 D35 -0.01057 0.00000 0.00000 -0.00029 -0.00029 -0.01086 D36 0.49193 0.00000 0.00000 -0.00043 -0.00043 0.49150 D37 -3.04097 0.00000 0.00000 0.00018 0.00018 -3.04080 D38 -2.77892 0.00000 0.00000 -0.00065 -0.00065 -2.77956 D39 -0.02863 0.00000 0.00000 -0.00004 -0.00004 -0.02868 D40 -1.84532 0.00014 0.00000 0.00148 0.00148 -1.84384 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008619 0.001800 NO RMS Displacement 0.001374 0.001200 NO Predicted change in Energy=-4.824866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554516 1.781178 -0.007626 2 6 0 -2.235968 1.028468 -1.093966 3 6 0 -1.804242 -0.386586 -1.250380 4 6 0 -1.347169 -1.091902 -0.139715 5 6 0 -0.699163 -0.367996 0.882215 6 6 0 -0.560705 1.007600 0.768613 7 6 0 -1.819580 3.064561 0.278657 8 6 0 -3.185003 1.545834 -1.885939 9 1 0 -2.120660 -0.907909 -2.155882 10 1 0 -1.349705 -2.176268 -0.127625 11 1 0 -0.208268 -0.908658 1.691986 12 1 0 0.018909 1.567156 1.503463 13 1 0 -1.322344 3.611266 1.066278 14 1 0 -3.668729 0.991735 -2.677599 15 16 0 0.806576 0.969336 -1.113165 16 8 0 1.155631 2.340967 -1.289574 17 8 0 -0.067161 0.091684 -1.907828 18 1 0 -2.542679 3.660715 -0.257314 19 1 0 -3.544179 2.562323 -1.799254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486971 0.000000 3 C 2.511175 1.487693 0.000000 4 C 2.883579 2.489283 1.392826 0.000000 5 C 2.478385 2.866561 2.401979 1.410068 0.000000 6 C 1.479402 2.505223 2.750722 2.418986 1.387206 7 C 1.341376 2.490612 3.774732 4.204092 3.660883 8 C 2.498385 1.339983 2.458593 3.658495 4.183876 9 H 3.488081 2.211452 1.091710 2.167273 3.397380 10 H 3.964558 3.462602 2.161051 1.084436 2.170905 11 H 3.454893 3.952917 3.387803 2.164671 1.090424 12 H 2.192000 3.481565 3.837269 3.411274 2.155548 13 H 2.134572 3.488869 4.645638 4.855392 4.031967 14 H 3.495979 2.135895 2.722689 4.021448 4.831093 15 S 2.730579 3.043179 2.945119 3.136069 2.835005 16 O 3.049861 3.641958 4.025162 4.401224 3.936421 17 O 2.945740 2.498731 1.917923 2.483047 2.897425 18 H 2.138100 2.778989 4.232271 4.902086 4.574669 19 H 2.789064 2.135781 3.467666 4.575401 4.885812 6 7 8 9 10 6 C 0.000000 7 C 2.460876 0.000000 8 C 3.771376 2.975968 0.000000 9 H 3.828225 4.668849 2.688224 0.000000 10 H 3.400408 5.277512 4.507108 2.513350 0.000000 11 H 2.156125 4.514454 5.261846 4.296898 2.494133 12 H 1.090440 2.668785 4.664070 4.908616 4.306596 13 H 2.729061 1.080035 4.055994 5.607367 5.909459 14 H 4.640737 4.056527 1.080621 2.505465 4.681504 15 S 2.326374 3.636459 4.106365 3.630430 3.938992 16 O 2.993295 3.440177 4.452975 4.694653 5.294548 17 O 2.871555 4.085301 3.440344 2.297297 3.155574 18 H 3.466954 1.079601 2.745491 4.965379 5.959058 19 H 4.232284 2.746671 1.081560 3.767772 5.483093 11 12 13 14 15 11 H 0.000000 12 H 2.493352 0.000000 13 H 4.697062 2.483642 0.000000 14 H 5.888935 5.604558 5.136543 0.000000 15 S 3.525003 2.797240 4.032625 4.740919 0.000000 16 O 4.616275 3.113195 3.647473 5.198220 1.426300 17 O 3.738885 3.717705 4.775798 3.791297 1.471455 18 H 5.488936 3.747675 1.800988 3.774814 4.381040 19 H 5.946829 4.959224 3.774666 1.803815 4.683738 16 17 18 19 16 O 0.000000 17 O 2.633768 0.000000 18 H 4.060147 4.646543 0.000000 19 H 4.732546 4.266790 2.141739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776222 0.800705 0.681796 2 6 0 -1.419901 -0.004465 -0.389866 3 6 0 -0.903487 -1.392035 -0.535451 4 6 0 -0.393965 -2.055545 0.578149 5 6 0 0.217523 -1.281893 1.586036 6 6 0 0.270185 0.098251 1.456536 7 6 0 -1.117036 2.068533 0.957020 8 6 0 -2.406020 0.444846 -1.178057 9 1 0 -1.195424 -1.941862 -1.432276 10 1 0 -0.329772 -3.137822 0.601748 11 1 0 0.747977 -1.782354 2.396703 12 1 0 0.820924 0.700472 2.179776 13 1 0 -0.647252 2.653466 1.733957 14 1 0 -2.861904 -0.146682 -1.959086 15 16 0 1.620233 0.122904 -0.437871 16 8 0 1.882763 1.511305 -0.632168 17 8 0 0.794940 -0.815501 -1.214703 18 1 0 -1.880190 2.613195 0.421783 19 1 0 -2.826168 1.438298 -1.098674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956025 1.1015886 0.9363647 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 349.5555327968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000689 -0.000395 -0.000286 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953545482935E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0003 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 0.000005168 -0.000008117 -0.000003434 2 6 0.000006293 0.000004186 -0.000008717 3 6 -0.000033654 0.000006452 0.000004393 4 6 0.000024862 0.000001402 0.000011018 5 6 -0.000006526 -0.000022500 -0.000005612 6 6 -0.000001370 -0.000002688 0.000014806 7 6 0.000001635 0.000000656 -0.000000708 8 6 0.000001119 0.000000665 -0.000000872 9 1 -0.000003735 -0.000006318 0.000003391 10 1 -0.000001537 -0.000000224 0.000003321 11 1 -0.000000695 -0.000001082 0.000000704 12 1 -0.000001610 0.000001650 0.000001453 13 1 0.000000916 0.000000194 -0.000000353 14 1 0.000000313 0.000000240 -0.000000204 15 16 -0.000033198 0.000027576 0.000038428 16 8 0.000026477 0.000008856 -0.000021439 17 8 0.000015407 -0.000011106 -0.000035759 18 1 -0.000000032 0.000000135 -0.000000116 19 1 0.000000169 0.000000021 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038428 RMS 0.000012770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061982 RMS 0.000012081 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06441 -0.00182 0.00897 0.01074 0.01310 Eigenvalues --- 0.01675 0.01803 0.01924 0.01985 0.02132 Eigenvalues --- 0.02448 0.02886 0.04073 0.04412 0.04564 Eigenvalues --- 0.04997 0.06634 0.07829 0.08299 0.08540 Eigenvalues --- 0.08595 0.10204 0.10449 0.10684 0.10806 Eigenvalues --- 0.10915 0.13728 0.14578 0.14878 0.15697 Eigenvalues --- 0.17926 0.19852 0.26029 0.26387 0.26848 Eigenvalues --- 0.26903 0.27272 0.27933 0.28009 0.28067 Eigenvalues --- 0.31160 0.36957 0.37425 0.39272 0.45796 Eigenvalues --- 0.50290 0.57555 0.60925 0.72033 0.75595 Eigenvalues --- 0.77178 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R19 1 -0.76702 -0.20113 0.19194 -0.18773 0.17638 D13 D7 D38 D24 R9 1 0.16389 -0.16378 0.16213 -0.14306 -0.13845 RFO step: Lambda0=5.847754073D-09 Lambda=-1.81667385D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15215550 RMS(Int)= 0.00908697 Iteration 2 RMS(Cart)= 0.01656320 RMS(Int)= 0.00116645 Iteration 3 RMS(Cart)= 0.00014966 RMS(Int)= 0.00116362 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00001 0.00000 0.00190 0.00066 2.81062 R2 2.79567 0.00001 0.00000 0.00241 0.00206 2.79773 R3 2.53483 0.00000 0.00000 0.00081 0.00081 2.53564 R4 2.81133 -0.00001 0.00000 0.00088 0.00018 2.81151 R5 2.53220 0.00000 0.00000 -0.00180 -0.00180 2.53040 R6 2.63206 0.00002 0.00000 0.00490 0.00530 2.63736 R7 2.06303 0.00000 0.00000 -0.00003 -0.00003 2.06301 R8 3.62435 0.00002 0.00000 -0.03594 -0.03594 3.58841 R9 2.66464 -0.00002 0.00000 -0.00703 -0.00578 2.65886 R10 2.04929 0.00000 0.00000 -0.00008 -0.00008 2.04921 R11 2.62144 0.00000 0.00000 0.00268 0.00347 2.62491 R12 2.06060 0.00000 0.00000 0.00036 0.00036 2.06096 R13 2.06063 0.00000 0.00000 0.00037 0.00037 2.06100 R14 2.04097 0.00000 0.00000 0.00063 0.00063 2.04160 R15 2.04015 0.00000 0.00000 0.00024 0.00024 2.04039 R16 2.04208 0.00000 0.00000 -0.00026 -0.00026 2.04182 R17 2.04385 0.00000 0.00000 -0.00060 -0.00060 2.04325 R18 2.69532 0.00002 0.00000 -0.00026 -0.00026 2.69506 R19 2.78065 0.00003 0.00000 0.00587 0.00587 2.78652 A1 2.01141 0.00001 0.00000 0.00315 -0.00210 2.00931 A2 2.15278 0.00000 0.00000 -0.00438 -0.00189 2.15089 A3 2.11888 -0.00001 0.00000 0.00159 0.00408 2.12296 A4 2.01010 -0.00001 0.00000 -0.00666 -0.01229 1.99780 A5 2.16630 0.00001 0.00000 0.00427 0.00676 2.17306 A6 2.10672 0.00001 0.00000 0.00197 0.00447 2.11119 A7 2.08640 0.00000 0.00000 -0.02127 -0.02405 2.06235 A8 2.04576 0.00001 0.00000 0.01531 0.01638 2.06214 A9 1.63252 -0.00003 0.00000 0.00804 0.00852 1.64103 A10 2.11146 -0.00002 0.00000 -0.00356 -0.00240 2.10906 A11 1.67338 0.00002 0.00000 0.04550 0.04581 1.71920 A12 1.66822 0.00000 0.00000 -0.02255 -0.02270 1.64552 A13 2.05868 0.00001 0.00000 0.00044 -0.00092 2.05776 A14 2.11120 0.00000 0.00000 -0.00026 0.00041 2.11161 A15 2.10174 -0.00001 0.00000 0.00000 0.00072 2.10246 A16 2.08933 -0.00001 0.00000 0.00039 -0.00058 2.08874 A17 2.08351 0.00000 0.00000 0.00194 0.00247 2.08598 A18 2.10315 0.00001 0.00000 -0.00247 -0.00200 2.10115 A19 2.08799 0.00000 0.00000 0.01442 0.01170 2.09969 A20 2.02901 0.00000 0.00000 -0.00350 -0.00219 2.02681 A21 2.10217 0.00000 0.00000 -0.00361 -0.00244 2.09973 A22 2.15193 0.00000 0.00000 0.00036 0.00035 2.15229 A23 2.15883 0.00000 0.00000 0.00002 0.00001 2.15884 A24 1.97239 0.00000 0.00000 -0.00040 -0.00040 1.97198 A25 2.15562 0.00000 0.00000 -0.00017 -0.00017 2.15545 A26 2.15400 0.00000 0.00000 0.00061 0.00061 2.15461 A27 1.97357 0.00000 0.00000 -0.00043 -0.00043 1.97313 A28 2.28116 -0.00001 0.00000 0.00580 0.00580 2.28696 A29 2.09603 0.00000 0.00000 0.00209 0.00209 2.09812 D1 -0.01319 -0.00001 0.00000 -0.20633 -0.20600 -0.21919 D2 3.11566 -0.00001 0.00000 -0.24421 -0.24410 2.87157 D3 -3.13863 0.00000 0.00000 -0.23143 -0.23116 2.91340 D4 -0.00978 -0.00001 0.00000 -0.26931 -0.26925 -0.27903 D5 -0.47611 0.00001 0.00000 0.14568 0.14582 -0.33029 D6 3.04029 0.00000 0.00000 0.12613 0.12599 -3.11690 D7 2.64968 0.00000 0.00000 0.17019 0.17047 2.82015 D8 -0.11711 0.00000 0.00000 0.15064 0.15064 0.03354 D9 -3.13880 0.00000 0.00000 0.00564 0.00568 -3.13312 D10 -0.00756 0.00000 0.00000 0.00201 0.00204 -0.00552 D11 0.01991 0.00000 0.00000 -0.02097 -0.02101 -0.00110 D12 -3.13204 0.00000 0.00000 -0.02461 -0.02465 3.12649 D13 0.51224 -0.00001 0.00000 0.15978 0.15925 0.67149 D14 -2.92475 -0.00001 0.00000 0.12475 0.12453 -2.80022 D15 -1.21212 -0.00002 0.00000 0.10554 0.10553 -1.10658 D16 -2.61708 0.00000 0.00000 0.19623 0.19583 -2.42125 D17 0.22911 0.00000 0.00000 0.16120 0.16111 0.39023 D18 1.94175 -0.00001 0.00000 0.14200 0.14211 2.08386 D19 3.13340 0.00000 0.00000 0.00512 0.00543 3.13883 D20 -0.00610 0.00000 0.00000 0.00269 0.00299 -0.00311 D21 -0.02161 0.00000 0.00000 -0.03482 -0.03512 -0.05673 D22 3.12208 0.00000 0.00000 -0.03725 -0.03755 3.08452 D23 -0.53201 0.00001 0.00000 -0.03389 -0.03297 -0.56498 D24 2.77179 0.00000 0.00000 -0.03519 -0.03454 2.73725 D25 2.91633 0.00000 0.00000 -0.00060 -0.00038 2.91596 D26 -0.06305 0.00000 0.00000 -0.00189 -0.00195 -0.06499 D27 1.16877 -0.00001 0.00000 -0.00170 -0.00173 1.16704 D28 -1.81061 -0.00001 0.00000 -0.00300 -0.00330 -1.81391 D29 0.97763 -0.00003 0.00000 0.11121 0.11026 1.08789 D30 -1.12020 -0.00003 0.00000 0.12555 0.12642 -0.99378 D31 3.03365 -0.00002 0.00000 0.12512 0.12520 -3.12434 D32 0.02243 -0.00001 0.00000 -0.03583 -0.03584 -0.01341 D33 -2.99115 -0.00001 0.00000 -0.03439 -0.03471 -3.02587 D34 3.00272 0.00000 0.00000 -0.03457 -0.03431 2.96842 D35 -0.01086 0.00000 0.00000 -0.03312 -0.03318 -0.04404 D36 0.49150 0.00000 0.00000 -0.01812 -0.01880 0.47271 D37 -3.04080 0.00000 0.00000 0.00251 0.00209 -3.03871 D38 -2.77956 -0.00001 0.00000 -0.01925 -0.01960 -2.79916 D39 -0.02868 0.00000 0.00000 0.00138 0.00129 -0.02739 D40 -1.84384 -0.00006 0.00000 -0.21912 -0.21912 -2.06296 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.455726 0.001800 NO RMS Displacement 0.162689 0.001200 NO Predicted change in Energy=-5.158533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546141 1.786040 -0.042910 2 6 0 -2.267989 1.016703 -1.091323 3 6 0 -1.744594 -0.357510 -1.317393 4 6 0 -1.326510 -1.093947 -0.208045 5 6 0 -0.764936 -0.392195 0.874477 6 6 0 -0.629780 0.988420 0.803225 7 6 0 -1.693454 3.108268 0.131575 8 6 0 -3.340700 1.463436 -1.756697 9 1 0 -1.989520 -0.853617 -2.258503 10 1 0 -1.293135 -2.177428 -0.237530 11 1 0 -0.330649 -0.946780 1.707103 12 1 0 -0.109936 1.532001 1.593016 13 1 0 -1.164077 3.669660 0.887746 14 1 0 -3.851377 0.891139 -2.517701 15 16 0 0.830341 1.010361 -1.006096 16 8 0 1.344668 2.337113 -1.101669 17 8 0 -0.044427 0.243619 -1.912308 18 1 0 -2.341398 3.723856 -0.474258 19 1 0 -3.785339 2.434367 -1.587364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487318 0.000000 3 C 2.501699 1.487788 0.000000 4 C 2.893067 2.474148 1.395631 0.000000 5 C 2.489294 2.847548 2.401089 1.407009 0.000000 6 C 1.480493 2.504764 2.747974 2.417510 1.389043 7 C 1.341803 2.490023 3.756827 4.231856 3.696930 8 C 2.502315 1.339029 2.460973 3.604926 4.123226 9 H 3.474655 2.222151 1.091695 2.168345 3.395303 10 H 3.976301 3.446995 2.163797 1.084395 2.168550 11 H 3.465295 3.929343 3.390288 2.163605 1.090613 12 H 2.191683 3.482585 3.835732 3.408735 2.155888 13 H 2.135443 3.489057 4.627931 4.890716 4.081440 14 H 3.498507 2.134816 2.727343 3.956012 4.762345 15 S 2.679006 3.099508 2.932280 3.117211 2.837010 16 O 3.127528 3.846412 4.105006 4.439137 3.975513 17 O 2.851115 2.493172 1.898907 2.517406 2.947806 18 H 2.138604 2.777559 4.210060 4.930730 4.609359 19 H 2.796368 2.134989 3.468732 4.516344 4.813828 6 7 8 9 10 6 C 0.000000 7 C 2.465010 0.000000 8 C 3.758713 2.997409 0.000000 9 H 3.823110 4.636450 2.728778 0.000000 10 H 3.397912 5.313669 4.444803 2.514311 0.000000 11 H 2.156727 4.558831 5.183382 4.299600 2.494488 12 H 1.090636 2.669823 4.654364 4.904917 4.302409 13 H 2.735264 1.080368 4.074088 5.571380 5.955782 14 H 4.627818 4.073200 1.080483 2.564735 4.599987 15 S 2.325097 3.473478 4.262189 3.604796 3.906641 16 O 3.057129 3.368347 4.810930 4.757713 5.299606 17 O 2.876019 3.886254 3.518179 2.259904 3.197752 18 H 3.470477 1.079728 2.784377 4.925506 5.998337 19 H 4.214645 2.790140 1.081242 3.806078 5.413112 11 12 13 14 15 11 H 0.000000 12 H 2.491202 0.000000 13 H 4.762086 2.485599 0.000000 14 H 5.798486 5.595273 5.151586 0.000000 15 S 3.541151 2.812759 3.825730 4.921142 0.000000 16 O 4.634635 3.166292 3.468034 5.576278 1.426162 17 O 3.820878 3.735172 4.564173 3.908792 1.474561 18 H 5.533198 3.749302 1.801132 3.805258 4.207830 19 H 5.849833 4.943447 3.810923 1.803175 4.865199 16 17 18 19 16 O 0.000000 17 O 2.639970 0.000000 18 H 3.987955 4.410909 0.000000 19 H 5.153866 4.347343 2.233105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601173 0.914040 0.652977 2 6 0 -1.466328 0.223742 -0.340557 3 6 0 -1.117555 -1.203450 -0.575065 4 6 0 -0.722181 -1.973423 0.519745 5 6 0 -0.021702 -1.331532 1.557522 6 6 0 0.265958 0.023712 1.457501 7 6 0 -0.585937 2.245901 0.815297 8 6 0 -2.518039 0.785070 -0.950323 9 1 0 -1.472229 -1.676250 -1.492924 10 1 0 -0.814640 -3.053769 0.505019 11 1 0 0.394332 -1.925131 2.372380 12 1 0 0.889844 0.510745 2.207870 13 1 0 0.047472 2.749237 1.531287 14 1 0 -3.134432 0.268709 -1.672039 15 16 0 1.610617 -0.138090 -0.432417 16 8 0 2.266730 1.119840 -0.577555 17 8 0 0.602427 -0.806993 -1.275300 18 1 0 -1.193614 2.926631 0.238108 19 1 0 -2.838120 1.802122 -0.770770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3541537 1.0756754 0.9059664 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 349.1639482428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996007 -0.004771 -0.012359 0.088287 Ang= -10.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105686553707E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.0003 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 -0.000289378 0.000429804 0.001220351 2 6 -0.000560112 0.000615303 0.000410679 3 6 0.000168528 -0.000605284 -0.000669235 4 6 0.000961171 -0.000716925 -0.001830690 5 6 0.000625698 0.002051940 0.000814746 6 6 -0.000236166 0.000541886 -0.000918576 7 6 -0.000637580 -0.000465655 0.000073843 8 6 0.000816313 0.000484397 -0.000246718 9 1 -0.000879911 0.000751164 -0.000093841 10 1 -0.000263397 0.000079804 -0.000047053 11 1 -0.000019285 0.000106454 -0.000045491 12 1 0.000076852 -0.000217915 -0.000275210 13 1 -0.000097877 -0.000005062 0.000030439 14 1 -0.000028541 -0.000065572 0.000047588 15 16 0.002451560 0.000704632 -0.002991888 16 8 -0.002270857 -0.001299297 0.001549466 17 8 0.000088711 -0.002293713 0.002910275 18 1 -0.000044323 -0.000127007 0.000060984 19 1 0.000138593 0.000031046 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991888 RMS 0.000994466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004318508 RMS 0.000927408 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06437 0.00211 0.00996 0.01093 0.01325 Eigenvalues --- 0.01674 0.01803 0.01924 0.01987 0.02130 Eigenvalues --- 0.02448 0.02885 0.04076 0.04412 0.04565 Eigenvalues --- 0.05022 0.06635 0.07817 0.08328 0.08541 Eigenvalues --- 0.08595 0.10206 0.10458 0.10684 0.10807 Eigenvalues --- 0.10922 0.13696 0.14567 0.14853 0.15655 Eigenvalues --- 0.17904 0.20003 0.26018 0.26393 0.26848 Eigenvalues --- 0.26902 0.27258 0.27933 0.28011 0.28069 Eigenvalues --- 0.31181 0.36956 0.37413 0.39216 0.45790 Eigenvalues --- 0.50290 0.57513 0.60959 0.72028 0.75585 Eigenvalues --- 0.77186 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R19 1 -0.76764 -0.19678 0.19340 -0.18633 0.17657 D13 D38 D7 D24 D16 1 0.16805 0.16338 -0.15884 -0.14168 0.13993 RFO step: Lambda0=9.698302563D-06 Lambda=-1.58474414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09548963 RMS(Int)= 0.00246123 Iteration 2 RMS(Cart)= 0.00364023 RMS(Int)= 0.00041781 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00041779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81062 -0.00044 0.00000 -0.00011 -0.00056 2.81007 R2 2.79773 -0.00109 0.00000 -0.00265 -0.00272 2.79500 R3 2.53564 -0.00048 0.00000 -0.00060 -0.00060 2.53504 R4 2.81151 0.00145 0.00000 0.00134 0.00103 2.81255 R5 2.53040 -0.00049 0.00000 0.00100 0.00100 2.53139 R6 2.63736 -0.00093 0.00000 -0.00438 -0.00429 2.63307 R7 2.06301 -0.00006 0.00000 -0.00023 -0.00023 2.06278 R8 3.58841 -0.00113 0.00000 0.02546 0.02546 3.61388 R9 2.65886 0.00203 0.00000 0.00520 0.00565 2.66452 R10 2.04921 -0.00009 0.00000 -0.00036 -0.00036 2.04885 R11 2.62491 -0.00025 0.00000 -0.00389 -0.00356 2.62136 R12 2.06096 -0.00010 0.00000 -0.00024 -0.00024 2.06072 R13 2.06100 -0.00027 0.00000 -0.00047 -0.00047 2.06054 R14 2.04160 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R15 2.04039 -0.00008 0.00000 -0.00020 -0.00020 2.04019 R16 2.04182 0.00001 0.00000 0.00015 0.00015 2.04197 R17 2.04325 -0.00003 0.00000 0.00042 0.00042 2.04367 R18 2.69506 -0.00213 0.00000 -0.00120 -0.00120 2.69386 R19 2.78652 -0.00109 0.00000 -0.00523 -0.00523 2.78129 A1 2.00931 -0.00030 0.00000 0.00391 0.00212 2.01143 A2 2.15089 -0.00043 0.00000 -0.00125 -0.00039 2.15050 A3 2.12296 0.00073 0.00000 -0.00256 -0.00170 2.12126 A4 1.99780 0.00107 0.00000 0.01314 0.01111 2.00891 A5 2.17306 -0.00099 0.00000 -0.00726 -0.00633 2.16673 A6 2.11119 -0.00007 0.00000 -0.00504 -0.00410 2.10710 A7 2.06235 -0.00033 0.00000 0.01689 0.01581 2.07816 A8 2.06214 -0.00094 0.00000 -0.01481 -0.01445 2.04769 A9 1.64103 0.00240 0.00000 0.00527 0.00560 1.64663 A10 2.10906 0.00133 0.00000 0.00466 0.00515 2.11421 A11 1.71920 -0.00288 0.00000 -0.04369 -0.04356 1.67564 A12 1.64552 0.00036 0.00000 0.01813 0.01815 1.66367 A13 2.05776 -0.00095 0.00000 0.00070 0.00013 2.05789 A14 2.11161 0.00022 0.00000 0.00017 0.00045 2.11206 A15 2.10246 0.00076 0.00000 -0.00050 -0.00021 2.10225 A16 2.08874 0.00091 0.00000 0.00315 0.00281 2.09156 A17 2.08598 -0.00040 0.00000 -0.00331 -0.00313 2.08285 A18 2.10115 -0.00044 0.00000 0.00053 0.00069 2.10184 A19 2.09969 -0.00008 0.00000 -0.00361 -0.00444 2.09525 A20 2.02681 0.00018 0.00000 0.00099 0.00140 2.02821 A21 2.09973 -0.00016 0.00000 0.00020 0.00060 2.10033 A22 2.15229 0.00010 0.00000 -0.00013 -0.00013 2.15216 A23 2.15884 -0.00013 0.00000 -0.00024 -0.00025 2.15860 A24 1.97198 0.00004 0.00000 0.00040 0.00040 1.97238 A25 2.15545 0.00002 0.00000 0.00037 0.00037 2.15581 A26 2.15461 -0.00011 0.00000 -0.00076 -0.00076 2.15384 A27 1.97313 0.00009 0.00000 0.00040 0.00040 1.97353 A28 2.28696 0.00117 0.00000 0.00051 0.00051 2.28747 A29 2.09812 -0.00073 0.00000 0.00145 0.00145 2.09956 D1 -0.21919 0.00115 0.00000 0.11988 0.11992 -0.09927 D2 2.87157 0.00119 0.00000 0.13878 0.13877 3.01034 D3 2.91340 0.00086 0.00000 0.13161 0.13170 3.04509 D4 -0.27903 0.00091 0.00000 0.15051 0.15055 -0.12849 D5 -0.33029 -0.00061 0.00000 -0.07815 -0.07799 -0.40828 D6 -3.11690 -0.00039 0.00000 -0.07099 -0.07095 3.09533 D7 2.82015 -0.00033 0.00000 -0.08968 -0.08956 2.73059 D8 0.03354 -0.00010 0.00000 -0.08252 -0.08251 -0.04898 D9 -3.13312 0.00008 0.00000 -0.00270 -0.00271 -3.13582 D10 -0.00552 0.00024 0.00000 0.00020 0.00020 -0.00532 D11 -0.00110 -0.00024 0.00000 0.00981 0.00981 0.00871 D12 3.12649 -0.00008 0.00000 0.01271 0.01271 3.13921 D13 0.67149 -0.00069 0.00000 -0.09924 -0.09938 0.57211 D14 -2.80022 -0.00026 0.00000 -0.07667 -0.07675 -2.87697 D15 -1.10658 0.00134 0.00000 -0.05510 -0.05515 -1.16173 D16 -2.42125 -0.00070 0.00000 -0.11730 -0.11744 -2.53869 D17 0.39023 -0.00027 0.00000 -0.09474 -0.09481 0.29542 D18 2.08386 0.00133 0.00000 -0.07317 -0.07320 2.01066 D19 3.13883 0.00003 0.00000 -0.00158 -0.00144 3.13739 D20 -0.00311 0.00004 0.00000 0.00037 0.00051 -0.00259 D21 -0.05673 0.00010 0.00000 0.01897 0.01883 -0.03790 D22 3.08452 0.00012 0.00000 0.02092 0.02078 3.10530 D23 -0.56498 0.00025 0.00000 0.02619 0.02653 -0.53846 D24 2.73725 -0.00001 0.00000 0.02363 0.02390 2.76115 D25 2.91596 0.00027 0.00000 0.00672 0.00674 2.92269 D26 -0.06499 0.00000 0.00000 0.00417 0.00411 -0.06088 D27 1.16704 0.00132 0.00000 0.01157 0.01148 1.17852 D28 -1.81391 0.00105 0.00000 0.00901 0.00885 -1.80506 D29 1.08789 0.00071 0.00000 -0.08725 -0.08772 1.00017 D30 -0.99378 0.00101 0.00000 -0.09848 -0.09810 -1.09188 D31 -3.12434 0.00010 0.00000 -0.09936 -0.09926 3.05958 D32 -0.01341 0.00075 0.00000 0.02114 0.02110 0.00769 D33 -3.02587 0.00019 0.00000 0.01783 0.01773 -3.00813 D34 2.96842 0.00096 0.00000 0.02375 0.02378 2.99219 D35 -0.04404 0.00041 0.00000 0.02043 0.02041 -0.02363 D36 0.47271 -0.00015 0.00000 0.00424 0.00406 0.47677 D37 -3.03871 -0.00032 0.00000 -0.00311 -0.00318 -3.04188 D38 -2.79916 0.00041 0.00000 0.00730 0.00718 -2.79198 D39 -0.02739 0.00024 0.00000 -0.00004 -0.00006 -0.02745 D40 -2.06296 0.00432 0.00000 0.18220 0.18220 -1.88076 Item Value Threshold Converged? Maximum Force 0.004319 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.260629 0.001800 NO RMS Displacement 0.095616 0.001200 NO Predicted change in Energy=-9.576998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550768 1.784096 -0.021283 2 6 0 -2.247844 1.024214 -1.092685 3 6 0 -1.780440 -0.376385 -1.279764 4 6 0 -1.334058 -1.094739 -0.172439 5 6 0 -0.722360 -0.377936 0.876428 6 6 0 -0.590917 1.000012 0.785867 7 6 0 -1.765743 3.087116 0.214313 8 6 0 -3.251960 1.515084 -1.831067 9 1 0 -2.073426 -0.883563 -2.200885 10 1 0 -1.319578 -2.178830 -0.178653 11 1 0 -0.252771 -0.924909 1.694638 12 1 0 -0.037930 1.551737 1.546627 13 1 0 -1.256508 3.641799 0.988737 14 1 0 -3.749036 0.954923 -2.610010 15 16 0 0.824108 0.978085 -1.067806 16 8 0 1.208393 2.344275 -1.201894 17 8 0 -0.044848 0.131897 -1.901513 18 1 0 -2.455848 3.692375 -0.354016 19 1 0 -3.647420 2.514253 -1.709249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487023 0.000000 3 C 2.510817 1.488336 0.000000 4 C 2.890935 2.484315 1.393363 0.000000 5 C 2.483249 2.858414 2.401812 1.410001 0.000000 6 C 1.479052 2.504986 2.752502 2.420453 1.387162 7 C 1.341484 2.489222 3.772044 4.221829 3.678808 8 C 2.498347 1.339556 2.459056 3.638760 4.160880 9 H 3.484284 2.213175 1.091574 2.169298 3.398660 10 H 3.972782 3.457835 2.161862 1.084205 2.170964 11 H 3.459464 3.943167 3.388469 2.164255 1.090487 12 H 2.191121 3.482523 3.839594 3.411594 2.154356 13 H 2.134898 3.488096 4.643964 4.877411 4.056623 14 H 3.495914 2.135568 2.723473 3.996872 4.805468 15 S 2.717517 3.072398 2.943329 3.123454 2.830265 16 O 3.052968 3.701359 4.042423 4.398938 3.931623 17 O 2.921099 2.510702 1.912381 2.481209 2.904463 18 H 2.138086 2.776325 4.227055 4.920147 4.591994 19 H 2.788962 2.135224 3.467832 4.553927 4.858648 6 7 8 9 10 6 C 0.000000 7 C 2.462294 0.000000 8 C 3.767598 2.977198 0.000000 9 H 3.829671 4.657696 2.698002 0.000000 10 H 3.400924 5.299403 4.484369 2.517027 0.000000 11 H 2.155348 4.536164 5.232523 4.300185 2.493916 12 H 1.090390 2.667918 4.662633 4.910985 4.305386 13 H 2.731887 1.080151 4.056604 5.596422 5.936876 14 H 4.637643 4.056660 1.080563 2.520929 4.651254 15 S 2.332141 3.577592 4.181539 3.625645 3.918175 16 O 2.999292 3.376824 4.580193 4.710335 5.281680 17 O 2.876426 4.021382 3.493385 2.288211 3.151610 18 H 3.467870 1.079622 2.748831 4.949382 5.982718 19 H 4.226198 2.751177 1.081465 3.776813 5.457710 11 12 13 14 15 11 H 0.000000 12 H 2.490350 0.000000 13 H 4.728700 2.482847 0.000000 14 H 5.855564 5.604116 5.136435 0.000000 15 S 3.523088 2.812018 3.956476 4.826238 0.000000 16 O 4.605699 3.120225 3.543750 5.337527 1.425528 17 O 3.753980 3.729029 4.705430 3.860097 1.471796 18 H 5.510884 3.747146 1.801100 3.775643 4.316825 19 H 5.910831 4.955359 3.777162 1.803664 4.771355 16 17 18 19 16 O 0.000000 17 O 2.637176 0.000000 18 H 3.995364 4.569975 0.000000 19 H 4.885205 4.323322 2.155104 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708772 0.855701 0.666072 2 6 0 -1.446202 0.074231 -0.361906 3 6 0 -0.989365 -1.331747 -0.534154 4 6 0 -0.504803 -2.026501 0.572181 5 6 0 0.146381 -1.288323 1.581714 6 6 0 0.277845 0.086802 1.455360 7 6 0 -0.911826 2.164385 0.879837 8 6 0 -2.475279 0.551681 -1.074262 9 1 0 -1.316887 -1.858529 -1.432354 10 1 0 -0.493234 -3.110499 0.589920 11 1 0 0.644048 -1.818313 2.394487 12 1 0 0.859477 0.653663 2.182906 13 1 0 -0.373413 2.734653 1.622556 14 1 0 -3.001719 -0.024205 -1.821813 15 16 0 1.624500 0.018579 -0.447465 16 8 0 2.007028 1.380142 -0.626214 17 8 0 0.723731 -0.843269 -1.229780 18 1 0 -1.620637 2.758985 0.323402 19 1 0 -2.863584 1.554629 -0.960764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3160374 1.0964491 0.9232965 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 349.4747859491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998369 0.008142 0.003918 -0.056369 Ang= 6.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964150841946E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0003 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 0.000165434 -0.000207866 -0.000085077 2 6 0.000130372 -0.000227638 0.000288307 3 6 0.000032561 0.000099447 0.000197714 4 6 -0.000269533 0.000113846 -0.000050116 5 6 -0.000237561 0.000157970 0.000301045 6 6 -0.000108837 -0.000324114 -0.000309499 7 6 -0.000290755 0.000012429 0.000350821 8 6 0.000193629 0.000111530 -0.000405079 9 1 -0.000037532 0.000024571 0.000033532 10 1 0.000014891 -0.000022326 -0.000023311 11 1 0.000083290 -0.000010529 -0.000022105 12 1 0.000176062 0.000044203 -0.000151279 13 1 0.000018137 0.000004058 -0.000005709 14 1 -0.000011329 0.000003550 0.000004628 15 16 0.000036139 -0.000118104 -0.000465558 16 8 -0.000042903 0.000194940 -0.000041183 17 8 0.000167725 0.000124143 0.000393666 18 1 0.000000271 0.000024071 0.000003962 19 1 -0.000020061 -0.000004182 -0.000014759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465558 RMS 0.000173509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926829 RMS 0.000175327 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05269 0.00194 0.01033 0.01127 0.01320 Eigenvalues --- 0.01671 0.01804 0.01924 0.01991 0.02132 Eigenvalues --- 0.02459 0.02886 0.04064 0.04411 0.04562 Eigenvalues --- 0.05017 0.06644 0.07828 0.08336 0.08541 Eigenvalues --- 0.08595 0.10207 0.10456 0.10685 0.10806 Eigenvalues --- 0.10920 0.13725 0.14602 0.14873 0.15710 Eigenvalues --- 0.17944 0.20161 0.26028 0.26394 0.26848 Eigenvalues --- 0.26903 0.27271 0.27934 0.28014 0.28071 Eigenvalues --- 0.31193 0.36989 0.37447 0.39295 0.45813 Eigenvalues --- 0.50292 0.57565 0.61052 0.72047 0.75594 Eigenvalues --- 0.77191 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R19 1 -0.77626 -0.19895 0.19388 -0.18664 0.17234 D13 D38 D7 D24 R9 1 0.16625 0.16097 -0.16027 -0.13963 -0.13676 RFO step: Lambda0=5.219841327D-07 Lambda=-2.40292584D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07334023 RMS(Int)= 0.00109533 Iteration 2 RMS(Cart)= 0.00191417 RMS(Int)= 0.00023492 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00023492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81007 -0.00006 0.00000 -0.00004 -0.00027 2.80980 R2 2.79500 -0.00013 0.00000 0.00056 0.00043 2.79544 R3 2.53504 0.00014 0.00000 0.00002 0.00002 2.53506 R4 2.81255 -0.00028 0.00000 -0.00185 -0.00192 2.81063 R5 2.53139 0.00015 0.00000 0.00106 0.00106 2.53246 R6 2.63307 -0.00014 0.00000 -0.00190 -0.00177 2.63130 R7 2.06278 -0.00003 0.00000 0.00022 0.00022 2.06300 R8 3.61388 0.00024 0.00000 0.01462 0.01462 3.62849 R9 2.66452 -0.00013 0.00000 0.00033 0.00056 2.66507 R10 2.04885 0.00002 0.00000 0.00064 0.00064 2.04949 R11 2.62136 -0.00028 0.00000 -0.00065 -0.00057 2.62079 R12 2.06072 0.00002 0.00000 -0.00013 -0.00013 2.06059 R13 2.06054 0.00001 0.00000 0.00021 0.00021 2.06075 R14 2.04119 0.00001 0.00000 -0.00022 -0.00022 2.04097 R15 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R16 2.04197 0.00000 0.00000 0.00009 0.00009 2.04205 R17 2.04367 0.00000 0.00000 0.00009 0.00009 2.04376 R18 2.69386 0.00018 0.00000 0.00183 0.00183 2.69569 R19 2.78129 -0.00025 0.00000 -0.00222 -0.00222 2.77907 A1 2.01143 -0.00001 0.00000 0.00071 -0.00042 2.01101 A2 2.15050 0.00013 0.00000 0.00282 0.00333 2.15382 A3 2.12126 -0.00012 0.00000 -0.00357 -0.00306 2.11820 A4 2.00891 -0.00011 0.00000 0.00125 0.00017 2.00908 A5 2.16673 0.00019 0.00000 0.00035 0.00081 2.16754 A6 2.10710 -0.00008 0.00000 -0.00106 -0.00060 2.10649 A7 2.07816 0.00005 0.00000 0.00836 0.00792 2.08609 A8 2.04769 0.00005 0.00000 -0.00075 -0.00058 2.04711 A9 1.64663 -0.00025 0.00000 -0.01903 -0.01903 1.62760 A10 2.11421 -0.00012 0.00000 -0.00347 -0.00331 2.11090 A11 1.67564 0.00047 0.00000 0.00460 0.00469 1.68033 A12 1.66367 -0.00016 0.00000 0.00073 0.00069 1.66436 A13 2.05789 0.00006 0.00000 0.00074 0.00053 2.05842 A14 2.11206 -0.00005 0.00000 -0.00106 -0.00097 2.11110 A15 2.10225 -0.00002 0.00000 -0.00062 -0.00052 2.10173 A16 2.09156 -0.00015 0.00000 -0.00348 -0.00374 2.08781 A17 2.08285 0.00007 0.00000 0.00096 0.00111 2.08396 A18 2.10184 0.00007 0.00000 0.00194 0.00206 2.10390 A19 2.09525 0.00008 0.00000 -0.00776 -0.00844 2.08681 A20 2.02821 -0.00005 0.00000 0.00074 0.00106 2.02926 A21 2.10033 -0.00004 0.00000 0.00200 0.00224 2.10258 A22 2.15216 -0.00002 0.00000 -0.00040 -0.00040 2.15176 A23 2.15860 0.00003 0.00000 0.00047 0.00047 2.15907 A24 1.97238 -0.00001 0.00000 -0.00007 -0.00007 1.97231 A25 2.15581 -0.00001 0.00000 -0.00033 -0.00033 2.15548 A26 2.15384 0.00003 0.00000 0.00047 0.00047 2.15431 A27 1.97353 -0.00002 0.00000 -0.00014 -0.00014 1.97339 A28 2.28747 -0.00019 0.00000 -0.00797 -0.00797 2.27950 A29 2.09956 0.00093 0.00000 -0.00071 -0.00071 2.09885 D1 -0.09927 0.00009 0.00000 0.09274 0.09273 -0.00654 D2 3.01034 0.00012 0.00000 0.11191 0.11191 3.12225 D3 3.04509 0.00015 0.00000 0.10854 0.10855 -3.12954 D4 -0.12849 0.00018 0.00000 0.12770 0.12773 -0.00076 D5 -0.40828 -0.00020 0.00000 -0.07766 -0.07765 -0.48593 D6 3.09533 -0.00016 0.00000 -0.06346 -0.06354 3.03180 D7 2.73059 -0.00026 0.00000 -0.09315 -0.09310 2.63749 D8 -0.04898 -0.00022 0.00000 -0.07896 -0.07899 -0.12797 D9 -3.13582 -0.00001 0.00000 -0.00397 -0.00397 -3.13979 D10 -0.00532 -0.00003 0.00000 -0.00383 -0.00382 -0.00915 D11 0.00871 0.00005 0.00000 0.01279 0.01279 0.02149 D12 3.13921 0.00003 0.00000 0.01293 0.01293 -3.13105 D13 0.57211 0.00001 0.00000 -0.05948 -0.05954 0.51257 D14 -2.87697 -0.00008 0.00000 -0.04582 -0.04580 -2.92277 D15 -1.16173 -0.00040 0.00000 -0.05525 -0.05519 -1.21693 D16 -2.53869 -0.00002 0.00000 -0.07796 -0.07802 -2.61671 D17 0.29542 -0.00012 0.00000 -0.06430 -0.06427 0.23114 D18 2.01066 -0.00043 0.00000 -0.07373 -0.07367 1.93698 D19 3.13739 -0.00001 0.00000 -0.00439 -0.00439 3.13300 D20 -0.00259 -0.00002 0.00000 -0.00417 -0.00416 -0.00675 D21 -0.03790 0.00002 0.00000 0.01584 0.01583 -0.02207 D22 3.10530 0.00001 0.00000 0.01606 0.01605 3.12135 D23 -0.53846 -0.00010 0.00000 0.00102 0.00117 -0.53729 D24 2.76115 -0.00002 0.00000 0.00784 0.00789 2.76904 D25 2.92269 -0.00003 0.00000 -0.01379 -0.01368 2.90901 D26 -0.06088 0.00004 0.00000 -0.00697 -0.00696 -0.06784 D27 1.17852 -0.00011 0.00000 -0.01682 -0.01674 1.16178 D28 -1.80506 -0.00004 0.00000 -0.01000 -0.01002 -1.81507 D29 1.00017 -0.00024 0.00000 -0.01849 -0.01872 0.98145 D30 -1.09188 -0.00031 0.00000 -0.02452 -0.02432 -1.11620 D31 3.05958 -0.00024 0.00000 -0.02192 -0.02190 3.03769 D32 0.00769 -0.00001 0.00000 0.01701 0.01698 0.02467 D33 -3.00813 0.00011 0.00000 0.02201 0.02188 -2.98625 D34 2.99219 -0.00009 0.00000 0.01019 0.01025 3.00245 D35 -0.02363 0.00003 0.00000 0.01519 0.01515 -0.00848 D36 0.47677 0.00013 0.00000 0.02011 0.01989 0.49666 D37 -3.04188 0.00009 0.00000 0.00495 0.00480 -3.03708 D38 -2.79198 0.00001 0.00000 0.01498 0.01486 -2.77712 D39 -0.02745 -0.00003 0.00000 -0.00018 -0.00023 -0.02768 D40 -1.88076 0.00013 0.00000 0.03130 0.03130 -1.84947 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.204720 0.001800 NO RMS Displacement 0.073422 0.001200 NO Predicted change in Energy=-1.325884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554164 1.780162 -0.007284 2 6 0 -2.234600 1.028431 -1.094816 3 6 0 -1.805010 -0.387232 -1.248033 4 6 0 -1.352901 -1.091391 -0.135106 5 6 0 -0.701141 -0.367565 0.884807 6 6 0 -0.558019 1.006757 0.765899 7 6 0 -1.823151 3.061474 0.285107 8 6 0 -3.180629 1.546134 -1.890384 9 1 0 -2.117455 -0.909859 -2.154139 10 1 0 -1.359749 -2.175814 -0.120459 11 1 0 -0.209745 -0.907903 1.694486 12 1 0 0.026949 1.567014 1.496046 13 1 0 -1.326544 3.606183 1.074506 14 1 0 -3.662584 0.991604 -2.682805 15 16 0 0.807797 0.973522 -1.118744 16 8 0 1.158354 2.344283 -1.300455 17 8 0 -0.068717 0.096747 -1.909770 18 1 0 -2.548557 3.657930 -0.247376 19 1 0 -3.539087 2.563029 -1.806135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486882 0.000000 3 C 2.509976 1.487321 0.000000 4 C 2.881434 2.488389 1.392426 0.000000 5 C 2.477137 2.866916 2.401649 1.410297 0.000000 6 C 1.479281 2.504726 2.748474 2.417823 1.386861 7 C 1.341493 2.491333 3.774178 4.200476 3.657438 8 C 2.499245 1.340118 2.458219 3.657612 4.184709 9 H 3.487478 2.211981 1.091691 2.166562 3.396354 10 H 3.962367 3.461491 2.160719 1.084543 2.171195 11 H 3.453864 3.953433 3.387386 2.165151 1.090420 12 H 2.192111 3.480983 3.834726 3.410537 2.155534 13 H 2.134580 3.489316 4.644403 4.850882 4.027132 14 H 3.496523 2.135932 2.722194 4.020482 4.831702 15 S 2.732192 3.042986 2.948750 3.146430 2.844226 16 O 3.057496 3.644982 4.030565 4.412289 3.948065 17 O 2.942770 2.494641 1.920116 2.492034 2.902621 18 H 2.138334 2.780465 4.232908 4.898800 4.571586 19 H 2.790818 2.136036 3.467353 4.574553 4.887074 6 7 8 9 10 6 C 0.000000 7 C 2.460403 0.000000 8 C 3.771584 2.978550 0.000000 9 H 3.825164 4.669906 2.689202 0.000000 10 H 3.399582 5.273368 4.505678 2.512492 0.000000 11 H 2.156268 4.510585 5.263054 4.295495 2.494821 12 H 1.090501 2.668830 4.664429 4.904817 4.306365 13 H 2.728165 1.080036 4.058572 5.607524 5.904281 14 H 4.640270 4.059110 1.080609 2.506486 4.679872 15 S 2.327753 3.640361 4.102542 3.629913 3.951346 16 O 3.000789 3.452209 4.451048 4.695652 5.307024 17 O 2.868229 4.084743 3.432942 2.295714 3.167480 18 H 3.466653 1.079589 2.749304 4.968530 5.954992 19 H 4.233687 2.750669 1.081511 3.768699 5.481573 11 12 13 14 15 11 H 0.000000 12 H 2.494116 0.000000 13 H 4.691331 2.483515 0.000000 14 H 5.889898 5.604155 5.139114 0.000000 15 S 3.534036 2.792684 4.036912 4.736129 0.000000 16 O 4.627967 3.115228 3.661632 5.194428 1.426498 17 O 3.744312 3.710852 4.775371 3.783415 1.470623 18 H 5.485225 3.747623 1.800935 3.779109 4.385253 19 H 5.948633 4.961155 3.779102 1.803657 4.679149 16 17 18 19 16 O 0.000000 17 O 2.632183 0.000000 18 H 4.071344 4.647062 0.000000 19 H 4.729643 4.258726 2.147019 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769796 0.803880 0.684294 2 6 0 -1.416351 0.014223 -0.397014 3 6 0 -0.918240 -1.379364 -0.545092 4 6 0 -0.428072 -2.054913 0.569456 5 6 0 0.190971 -1.294873 1.583389 6 6 0 0.265931 0.084214 1.457354 7 6 0 -1.100396 2.071863 0.971573 8 6 0 -2.389533 0.480849 -1.191426 9 1 0 -1.207863 -1.921211 -1.447483 10 1 0 -0.381549 -3.138276 0.589321 11 1 0 0.711236 -1.806378 2.393760 12 1 0 0.825265 0.676163 2.182567 13 1 0 -0.628338 2.644235 1.756448 14 1 0 -2.846484 -0.100627 -1.979333 15 16 0 1.624961 0.108769 -0.432320 16 8 0 1.907055 1.494181 -0.621934 17 8 0 0.789777 -0.813941 -1.215779 18 1 0 -1.856152 2.629296 0.439020 19 1 0 -2.797244 1.479307 -1.110677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942782 1.0991874 0.9362894 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 349.4820573079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.006572 0.010468 -0.026084 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955044124527E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0003 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 -0.000106425 0.000347544 0.000010765 2 6 -0.000238861 0.000220438 -0.000158602 3 6 -0.000439912 -0.000205766 -0.000017413 4 6 0.000457269 -0.000146121 -0.000349916 5 6 0.000317117 0.000036459 -0.000267245 6 6 0.000143203 0.000394443 0.000510994 7 6 0.000066323 -0.000134619 -0.000194761 8 6 0.000112463 0.000035790 0.000177624 9 1 -0.000159626 0.000039197 -0.000000383 10 1 0.000022072 0.000039525 0.000026258 11 1 -0.000065420 0.000008805 -0.000004438 12 1 -0.000111096 -0.000018780 0.000095967 13 1 -0.000016859 -0.000004974 0.000000227 14 1 0.000001568 -0.000013196 0.000008443 15 16 -0.000139769 0.000221516 0.000101195 16 8 -0.000094039 -0.000287474 0.000210155 17 8 0.000222034 -0.000500784 -0.000163133 18 1 -0.000015388 -0.000043272 0.000006331 19 1 0.000045344 0.000011270 0.000007931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510994 RMS 0.000195148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001346293 RMS 0.000249090 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06096 0.00225 0.01022 0.01139 0.01375 Eigenvalues --- 0.01669 0.01804 0.01927 0.01975 0.02150 Eigenvalues --- 0.02383 0.02878 0.04053 0.04417 0.04565 Eigenvalues --- 0.05021 0.06646 0.07851 0.08351 0.08541 Eigenvalues --- 0.08595 0.10207 0.10448 0.10684 0.10806 Eigenvalues --- 0.10916 0.13739 0.14631 0.14879 0.15758 Eigenvalues --- 0.17963 0.20537 0.26030 0.26400 0.26848 Eigenvalues --- 0.26902 0.27274 0.27934 0.28016 0.28076 Eigenvalues --- 0.31102 0.36981 0.37485 0.39320 0.45806 Eigenvalues --- 0.50314 0.57583 0.61219 0.72138 0.75597 Eigenvalues --- 0.77205 Eigenvectors required to have negative eigenvalues: R8 D5 D23 D36 R19 1 -0.77416 -0.19560 -0.19010 0.18770 0.17171 D13 D7 D38 D24 D16 1 0.16714 -0.16121 0.15803 -0.14201 0.13855 RFO step: Lambda0=5.263674129D-09 Lambda=-2.97980025D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712008 RMS(Int)= 0.00001302 Iteration 2 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80980 0.00011 0.00000 0.00016 0.00015 2.80995 R2 2.79544 0.00016 0.00000 0.00024 0.00024 2.79567 R3 2.53506 -0.00022 0.00000 -0.00021 -0.00021 2.53484 R4 2.81063 0.00042 0.00000 0.00072 0.00072 2.81135 R5 2.53246 -0.00021 0.00000 -0.00026 -0.00026 2.53220 R6 2.63130 -0.00005 0.00000 0.00077 0.00077 2.63207 R7 2.06300 0.00003 0.00000 0.00003 0.00003 2.06303 R8 3.62849 -0.00020 0.00000 -0.00518 -0.00518 3.62331 R9 2.66507 0.00040 0.00000 -0.00044 -0.00044 2.66464 R10 2.04949 -0.00004 0.00000 -0.00021 -0.00021 2.04928 R11 2.62079 0.00029 0.00000 0.00070 0.00070 2.62149 R12 2.06059 -0.00004 0.00000 0.00001 0.00001 2.06061 R13 2.06075 0.00000 0.00000 -0.00011 -0.00011 2.06064 R14 2.04097 -0.00001 0.00000 0.00000 0.00000 2.04098 R15 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R16 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R17 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R18 2.69569 -0.00033 0.00000 -0.00038 -0.00038 2.69531 R19 2.77907 -0.00001 0.00000 0.00147 0.00147 2.78055 A1 2.01101 0.00001 0.00000 0.00037 0.00036 2.01137 A2 2.15382 -0.00019 0.00000 -0.00102 -0.00101 2.15281 A3 2.11820 0.00018 0.00000 0.00068 0.00068 2.11889 A4 2.00908 0.00023 0.00000 0.00101 0.00100 2.01008 A5 2.16754 -0.00031 0.00000 -0.00118 -0.00118 2.16636 A6 2.10649 0.00008 0.00000 0.00017 0.00018 2.10667 A7 2.08609 -0.00008 0.00000 0.00005 0.00005 2.08614 A8 2.04711 -0.00011 0.00000 -0.00133 -0.00133 2.04577 A9 1.62760 0.00052 0.00000 0.00569 0.00569 1.63329 A10 2.11090 0.00024 0.00000 0.00071 0.00072 2.11162 A11 1.68033 -0.00087 0.00000 -0.00692 -0.00692 1.67342 A12 1.66436 0.00021 0.00000 0.00335 0.00335 1.66770 A13 2.05842 -0.00009 0.00000 0.00014 0.00014 2.05856 A14 2.11110 0.00006 0.00000 0.00013 0.00014 2.11123 A15 2.10173 0.00004 0.00000 0.00004 0.00004 2.10177 A16 2.08781 0.00029 0.00000 0.00157 0.00156 2.08937 A17 2.08396 -0.00014 0.00000 -0.00047 -0.00047 2.08349 A18 2.10390 -0.00012 0.00000 -0.00079 -0.00079 2.10311 A19 2.08681 -0.00018 0.00000 0.00116 0.00115 2.08796 A20 2.02926 0.00011 0.00000 -0.00024 -0.00023 2.02903 A21 2.10258 0.00010 0.00000 -0.00039 -0.00038 2.10219 A22 2.15176 0.00003 0.00000 0.00016 0.00016 2.15191 A23 2.15907 -0.00005 0.00000 -0.00022 -0.00022 2.15885 A24 1.97231 0.00002 0.00000 0.00007 0.00007 1.97239 A25 2.15548 0.00001 0.00000 0.00013 0.00013 2.15562 A26 2.15431 -0.00004 0.00000 -0.00029 -0.00029 2.15402 A27 1.97339 0.00003 0.00000 0.00016 0.00016 1.97355 A28 2.27950 0.00035 0.00000 0.00182 0.00182 2.28132 A29 2.09885 -0.00135 0.00000 -0.00291 -0.00291 2.09594 D1 -0.00654 0.00015 0.00000 -0.00768 -0.00769 -0.01422 D2 3.12225 0.00013 0.00000 -0.00809 -0.00809 3.11416 D3 -3.12954 0.00011 0.00000 -0.00987 -0.00987 -3.13941 D4 -0.00076 0.00010 0.00000 -0.01027 -0.01027 -0.01103 D5 -0.48593 0.00019 0.00000 0.01028 0.01028 -0.47565 D6 3.03180 0.00009 0.00000 0.00890 0.00890 3.04069 D7 2.63749 0.00022 0.00000 0.01240 0.01240 2.64989 D8 -0.12797 0.00012 0.00000 0.01101 0.01101 -0.11696 D9 -3.13979 0.00001 0.00000 0.00082 0.00082 -3.13897 D10 -0.00915 0.00004 0.00000 0.00128 0.00128 -0.00787 D11 0.02149 -0.00003 0.00000 -0.00148 -0.00148 0.02001 D12 -3.13105 0.00001 0.00000 -0.00103 -0.00103 -3.13207 D13 0.51257 -0.00026 0.00000 0.00097 0.00097 0.51354 D14 -2.92277 -0.00004 0.00000 -0.00096 -0.00096 -2.92373 D15 -1.21693 0.00046 0.00000 0.00566 0.00566 -1.21127 D16 -2.61671 -0.00024 0.00000 0.00137 0.00137 -2.61533 D17 0.23114 -0.00003 0.00000 -0.00056 -0.00056 0.23058 D18 1.93698 0.00047 0.00000 0.00606 0.00606 1.94305 D19 3.13300 0.00001 0.00000 0.00049 0.00049 3.13349 D20 -0.00675 0.00003 0.00000 0.00070 0.00070 -0.00605 D21 -0.02207 0.00000 0.00000 0.00007 0.00007 -0.02200 D22 3.12135 0.00002 0.00000 0.00028 0.00028 3.12164 D23 -0.53729 0.00022 0.00000 0.00442 0.00442 -0.53287 D24 2.76904 0.00010 0.00000 0.00226 0.00226 2.77131 D25 2.90901 0.00006 0.00000 0.00678 0.00679 2.91580 D26 -0.06784 -0.00005 0.00000 0.00463 0.00463 -0.06321 D27 1.16178 0.00030 0.00000 0.00701 0.00701 1.16879 D28 -1.81507 0.00018 0.00000 0.00485 0.00485 -1.81023 D29 0.98145 0.00017 0.00000 -0.00484 -0.00486 0.97659 D30 -1.11620 0.00028 0.00000 -0.00491 -0.00490 -1.12110 D31 3.03769 0.00015 0.00000 -0.00503 -0.00502 3.03267 D32 0.02467 0.00010 0.00000 -0.00203 -0.00203 0.02264 D33 -2.98625 -0.00011 0.00000 -0.00456 -0.00457 -2.99082 D34 3.00245 0.00021 0.00000 0.00012 0.00012 3.00257 D35 -0.00848 0.00001 0.00000 -0.00241 -0.00241 -0.01089 D36 0.49666 -0.00026 0.00000 -0.00514 -0.00514 0.49151 D37 -3.03708 -0.00016 0.00000 -0.00364 -0.00365 -3.04073 D38 -2.77712 -0.00005 0.00000 -0.00255 -0.00255 -2.77968 D39 -0.02768 0.00005 0.00000 -0.00105 -0.00105 -0.02873 D40 -1.84947 0.00023 0.00000 0.00553 0.00553 -1.84394 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.020812 0.001800 NO RMS Displacement 0.007109 0.001200 NO Predicted change in Energy=-1.491674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554316 1.781318 -0.007824 2 6 0 -2.235789 1.028605 -1.094138 3 6 0 -1.803540 -0.386249 -1.250996 4 6 0 -1.347387 -1.091828 -0.140110 5 6 0 -0.699746 -0.368105 0.882176 6 6 0 -0.560981 1.007504 0.768798 7 6 0 -1.819145 3.064787 0.278313 8 6 0 -3.185623 1.545558 -1.885419 9 1 0 -2.119179 -0.907200 -2.156981 10 1 0 -1.349999 -2.176191 -0.128208 11 1 0 -0.209224 -0.908932 1.692069 12 1 0 0.018436 1.566884 1.503941 13 1 0 -1.321966 3.611405 1.066033 14 1 0 -3.669385 0.991381 -2.677004 15 16 0 0.806630 0.969465 -1.112488 16 8 0 1.156071 2.340927 -1.289442 17 8 0 -0.066415 0.091300 -1.907246 18 1 0 -2.541874 3.661132 -0.257944 19 1 0 -3.545521 2.561743 -1.798185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486964 0.000000 3 C 2.511162 1.487701 0.000000 4 C 2.883624 2.489109 1.392834 0.000000 5 C 2.478388 2.866365 2.401899 1.410065 0.000000 6 C 1.479406 2.505186 2.750649 2.419038 1.387231 7 C 1.341380 2.490633 3.774742 4.204174 3.660936 8 C 2.498422 1.339982 2.458561 3.658008 4.183453 9 H 3.487990 2.211464 1.091708 2.167376 3.397336 10 H 3.964607 3.462421 2.161075 1.084431 2.170917 11 H 3.454902 3.952716 3.387725 2.164659 1.090427 12 H 2.192022 3.481564 3.837187 3.411323 2.155587 13 H 2.134567 3.488878 4.645619 4.855495 4.032054 14 H 3.496004 2.135895 2.722634 4.020854 4.830603 15 S 2.730101 3.043049 2.944509 3.135958 2.834950 16 O 3.049902 3.642121 4.024707 4.401371 3.936855 17 O 2.945813 2.499173 1.917374 2.482630 2.897074 18 H 2.138114 2.779048 4.232326 4.902174 4.574720 19 H 2.789150 2.135789 3.467646 4.574887 4.885364 6 7 8 9 10 6 C 0.000000 7 C 2.460887 0.000000 8 C 3.771355 2.976081 0.000000 9 H 3.828088 4.668764 2.688321 0.000000 10 H 3.400453 5.277613 4.506520 2.513542 0.000000 11 H 2.156128 4.514531 5.261359 4.296873 2.494138 12 H 1.090442 2.668816 4.664141 4.908445 4.306638 13 H 2.729056 1.080038 4.056108 5.607242 5.909591 14 H 4.640688 4.056637 1.080622 2.505628 4.680750 15 S 2.326165 3.635849 4.106993 3.629490 3.938909 16 O 2.993766 3.440020 4.454000 4.693636 5.294639 17 O 2.871453 4.085383 3.441628 2.296347 3.155009 18 H 3.466969 1.079600 2.745677 4.965347 5.959172 19 H 4.232321 2.746866 1.081558 3.767858 5.482441 11 12 13 14 15 11 H 0.000000 12 H 2.493367 0.000000 13 H 4.697187 2.483648 0.000000 14 H 5.888353 5.604598 5.136656 0.000000 15 S 3.525035 2.797116 4.031963 4.741614 0.000000 16 O 4.616819 3.113895 3.647334 5.199195 1.426299 17 O 3.738440 3.717626 4.775766 3.792632 1.471401 18 H 5.489015 3.747706 1.800989 3.775011 4.380388 19 H 5.946288 4.959392 3.774882 1.803802 4.684736 16 17 18 19 16 O 0.000000 17 O 2.633814 0.000000 18 H 4.059769 4.646697 0.000000 19 H 4.734189 4.268391 2.142034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775848 0.801200 0.681371 2 6 0 -1.419867 -0.004067 -0.390005 3 6 0 -0.903321 -1.391579 -0.535760 4 6 0 -0.394753 -2.055267 0.578181 5 6 0 0.216689 -1.281730 1.586181 6 6 0 0.270000 0.098403 1.456562 7 6 0 -1.116080 2.069280 0.956174 8 6 0 -2.406719 0.444855 -1.177497 9 1 0 -1.194741 -1.941134 -1.432916 10 1 0 -0.330915 -3.137559 0.601848 11 1 0 0.746737 -1.782318 2.397039 12 1 0 0.820786 0.700472 2.179895 13 1 0 -0.646116 2.654190 1.733024 14 1 0 -2.862865 -0.146824 -1.958261 15 16 0 1.620177 0.122501 -0.437504 16 8 0 1.883436 1.510635 -0.632711 17 8 0 0.795284 -0.816350 -1.214121 18 1 0 -1.878794 2.614219 0.420595 19 1 0 -2.827299 1.438093 -1.097751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957711 1.1016102 0.9362718 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 349.5576075248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003105 -0.002272 -0.005820 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953554175180E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0003 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 -0.000023433 -0.000004792 0.000027779 2 6 -0.000007206 0.000022640 -0.000020663 3 6 -0.000013701 0.000024984 -0.000069265 4 6 0.000086835 -0.000012067 0.000084775 5 6 -0.000026841 -0.000069822 -0.000014560 6 6 0.000023337 0.000024789 -0.000031201 7 6 0.000009750 -0.000000706 -0.000013237 8 6 0.000012987 0.000003838 -0.000000502 9 1 -0.000027965 -0.000021066 0.000011954 10 1 -0.000006966 -0.000000133 0.000006923 11 1 -0.000008627 0.000000749 0.000004017 12 1 -0.000006592 -0.000002799 0.000002001 13 1 -0.000001147 -0.000000088 -0.000000125 14 1 -0.000000508 -0.000000696 0.000000593 15 16 0.000067900 0.000067797 0.000093712 16 8 0.000007832 0.000007006 -0.000010069 17 8 -0.000088727 -0.000040115 -0.000071790 18 1 -0.000000462 -0.000001575 0.000000199 19 1 0.000003534 0.000002055 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093712 RMS 0.000033946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134757 RMS 0.000021362 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05861 0.00220 0.01017 0.01136 0.01273 Eigenvalues --- 0.01661 0.01797 0.01924 0.01971 0.02126 Eigenvalues --- 0.02387 0.02880 0.04040 0.04417 0.04561 Eigenvalues --- 0.05071 0.06655 0.07859 0.08369 0.08542 Eigenvalues --- 0.08595 0.10207 0.10449 0.10684 0.10806 Eigenvalues --- 0.10917 0.13746 0.14635 0.14880 0.15781 Eigenvalues --- 0.17962 0.20745 0.26031 0.26401 0.26848 Eigenvalues --- 0.26902 0.27274 0.27934 0.28019 0.28081 Eigenvalues --- 0.30963 0.36977 0.37499 0.39317 0.45803 Eigenvalues --- 0.50327 0.57592 0.61314 0.72178 0.75598 Eigenvalues --- 0.77209 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R19 1 -0.77857 -0.18928 0.18819 -0.17936 0.17517 D13 D38 D7 D24 R9 1 0.16344 0.16088 -0.14469 -0.13923 -0.13798 RFO step: Lambda0=4.862952589D-08 Lambda=-2.98860734D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063690 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R2 2.79567 0.00001 0.00000 -0.00001 -0.00001 2.79567 R3 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R4 2.81135 0.00001 0.00000 -0.00001 -0.00001 2.81134 R5 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R6 2.63207 0.00009 0.00000 0.00008 0.00008 2.63215 R7 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R8 3.62331 -0.00001 0.00000 0.00051 0.00051 3.62382 R9 2.66464 -0.00006 0.00000 -0.00010 -0.00010 2.66454 R10 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.62149 0.00003 0.00000 0.00002 0.00002 2.62150 R12 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R13 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R14 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R18 2.69531 0.00001 0.00000 0.00002 0.00002 2.69534 R19 2.78055 0.00013 0.00000 0.00022 0.00022 2.78077 A1 2.01137 0.00001 0.00000 0.00007 0.00007 2.01143 A2 2.15281 -0.00001 0.00000 -0.00006 -0.00006 2.15275 A3 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A4 2.01008 -0.00002 0.00000 -0.00002 -0.00002 2.01006 A5 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16632 A6 2.10667 0.00002 0.00000 0.00007 0.00007 2.10674 A7 2.08614 0.00001 0.00000 0.00023 0.00023 2.08637 A8 2.04577 0.00001 0.00000 0.00001 0.00001 2.04578 A9 1.63329 -0.00004 0.00000 -0.00073 -0.00073 1.63256 A10 2.11162 -0.00001 0.00000 -0.00026 -0.00026 2.11136 A11 1.67342 0.00001 0.00000 -0.00002 -0.00002 1.67340 A12 1.66770 0.00003 0.00000 0.00082 0.00082 1.66853 A13 2.05856 0.00000 0.00000 0.00014 0.00014 2.05870 A14 2.11123 0.00000 0.00000 -0.00006 -0.00006 2.11117 A15 2.10177 -0.00001 0.00000 -0.00001 -0.00001 2.10175 A16 2.08937 -0.00001 0.00000 -0.00006 -0.00006 2.08932 A17 2.08349 0.00001 0.00000 0.00007 0.00007 2.08355 A18 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A19 2.08796 0.00002 0.00000 0.00007 0.00007 2.08803 A20 2.02903 -0.00001 0.00000 -0.00005 -0.00005 2.02898 A21 2.10219 -0.00001 0.00000 -0.00008 -0.00008 2.10211 A22 2.15191 0.00000 0.00000 0.00002 0.00002 2.15194 A23 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A24 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A26 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28132 -0.00001 0.00000 -0.00020 -0.00020 2.28112 A29 2.09594 -0.00001 0.00000 0.00005 0.00005 2.09600 D1 -0.01422 0.00000 0.00000 0.00063 0.00063 -0.01360 D2 3.11416 0.00000 0.00000 0.00107 0.00107 3.11523 D3 -3.13941 -0.00001 0.00000 0.00016 0.00016 -3.13925 D4 -0.01103 0.00000 0.00000 0.00060 0.00060 -0.01043 D5 -0.47565 0.00000 0.00000 -0.00015 -0.00015 -0.47580 D6 3.04069 0.00000 0.00000 0.00004 0.00004 3.04073 D7 2.64989 0.00000 0.00000 0.00030 0.00030 2.65019 D8 -0.11696 0.00001 0.00000 0.00049 0.00049 -0.11646 D9 -3.13897 0.00000 0.00000 0.00027 0.00027 -3.13870 D10 -0.00787 0.00000 0.00000 0.00042 0.00042 -0.00745 D11 0.02001 0.00000 0.00000 -0.00023 -0.00023 0.01978 D12 -3.13207 0.00000 0.00000 -0.00008 -0.00008 -3.13215 D13 0.51354 -0.00001 0.00000 -0.00102 -0.00102 0.51252 D14 -2.92373 -0.00001 0.00000 -0.00116 -0.00116 -2.92489 D15 -1.21127 0.00000 0.00000 -0.00062 -0.00062 -1.21188 D16 -2.61533 -0.00001 0.00000 -0.00145 -0.00145 -2.61678 D17 0.23058 -0.00001 0.00000 -0.00159 -0.00159 0.22899 D18 1.94305 0.00000 0.00000 -0.00104 -0.00104 1.94200 D19 3.13349 0.00000 0.00000 -0.00010 -0.00010 3.13340 D20 -0.00605 0.00000 0.00000 -0.00005 -0.00005 -0.00610 D21 -0.02200 0.00000 0.00000 0.00037 0.00037 -0.02164 D22 3.12164 0.00000 0.00000 0.00042 0.00042 3.12205 D23 -0.53287 0.00001 0.00000 0.00084 0.00084 -0.53202 D24 2.77131 0.00001 0.00000 0.00040 0.00040 2.77171 D25 2.91580 0.00001 0.00000 0.00094 0.00094 2.91674 D26 -0.06321 0.00000 0.00000 0.00050 0.00050 -0.06272 D27 1.16879 -0.00003 0.00000 0.00003 0.00003 1.16881 D28 -1.81023 -0.00004 0.00000 -0.00041 -0.00041 -1.81064 D29 0.97659 0.00000 0.00000 0.00062 0.00062 0.97722 D30 -1.12110 0.00000 0.00000 0.00050 0.00051 -1.12060 D31 3.03267 0.00000 0.00000 0.00063 0.00063 3.03330 D32 0.02264 -0.00002 0.00000 -0.00033 -0.00033 0.02231 D33 -2.99082 -0.00001 0.00000 -0.00050 -0.00050 -2.99132 D34 3.00257 -0.00001 0.00000 0.00011 0.00011 3.00268 D35 -0.01089 0.00000 0.00000 -0.00006 -0.00006 -0.01095 D36 0.49151 0.00001 0.00000 -0.00004 -0.00004 0.49147 D37 -3.04073 0.00000 0.00000 -0.00024 -0.00024 -3.04096 D38 -2.77968 0.00000 0.00000 0.00013 0.00013 -2.77954 D39 -0.02873 0.00000 0.00000 -0.00006 -0.00006 -0.02879 D40 -1.84394 -0.00002 0.00000 -0.00076 -0.00076 -1.84470 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002432 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-1.251155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554504 1.781077 -0.007567 2 6 0 -2.235908 1.028463 -1.094008 3 6 0 -1.803992 -0.386514 -1.250627 4 6 0 -1.347097 -1.092016 -0.139944 5 6 0 -0.699436 -0.368287 0.882251 6 6 0 -0.560965 1.007362 0.768885 7 6 0 -1.819236 3.064590 0.278459 8 6 0 -3.185046 1.545817 -1.885861 9 1 0 -2.120466 -0.907817 -2.156123 10 1 0 -1.349595 -2.176385 -0.128059 11 1 0 -0.208804 -0.909026 1.692132 12 1 0 0.018300 1.566791 1.504105 13 1 0 -1.321991 3.611275 1.066089 14 1 0 -3.668722 0.991777 -2.677593 15 16 0 0.806255 0.969956 -1.112707 16 8 0 1.155747 2.341397 -1.289810 17 8 0 -0.067064 0.091932 -1.907540 18 1 0 -2.542064 3.660873 -0.257737 19 1 0 -3.544364 2.562242 -1.799001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486974 0.000000 3 C 2.511154 1.487697 0.000000 4 C 2.883610 2.489308 1.392875 0.000000 5 C 2.478444 2.866576 2.401988 1.410011 0.000000 6 C 1.479403 2.505245 2.750715 2.418959 1.387241 7 C 1.341380 2.490602 3.774713 4.204207 3.661034 8 C 2.498399 1.339981 2.458605 3.658476 4.183838 9 H 3.488088 2.211469 1.091713 2.167258 3.397373 10 H 3.964594 3.462608 2.161081 1.084437 2.170864 11 H 3.454930 3.952922 3.387842 2.164648 1.090424 12 H 2.191982 3.481586 3.837277 3.411226 2.155545 13 H 2.134578 3.488865 4.645623 4.855522 4.032156 14 H 3.495990 2.135894 2.722708 4.021417 4.831038 15 S 2.729915 3.042783 2.944897 3.136067 2.835112 16 O 3.050175 3.642178 4.025306 4.401675 3.937251 17 O 2.945435 2.498561 1.917645 2.482863 2.897349 18 H 2.138105 2.778968 4.232248 4.902222 4.574821 19 H 2.789085 2.135779 3.467676 4.575375 4.885768 6 7 8 9 10 6 C 0.000000 7 C 2.460885 0.000000 8 C 3.771393 2.975968 0.000000 9 H 3.828267 4.668827 2.688250 0.000000 10 H 3.400395 5.277655 4.507053 2.513275 0.000000 11 H 2.156141 4.514597 5.261778 4.296920 2.494133 12 H 1.090439 2.668735 4.664089 4.908694 4.306560 13 H 2.729076 1.080036 4.055995 5.607352 5.909632 14 H 4.640755 4.056525 1.080622 2.505491 4.681423 15 S 2.326173 3.635387 4.106076 3.630488 3.939122 16 O 2.994157 3.439913 4.453168 4.694833 5.294975 17 O 2.871446 4.084776 3.440357 2.297335 3.155424 18 H 3.466962 1.079601 2.745483 4.965334 5.959226 19 H 4.232299 2.746681 1.081561 3.767802 5.483032 11 12 13 14 15 11 H 0.000000 12 H 2.493311 0.000000 13 H 4.697258 2.483576 0.000000 14 H 5.888853 5.604585 5.136542 0.000000 15 S 3.525343 2.797282 4.031519 4.740755 0.000000 16 O 4.617275 3.114444 3.647196 5.198357 1.426310 17 O 3.738937 3.717771 4.775258 3.791390 1.471521 18 H 5.489086 3.747630 1.800986 3.774803 4.379868 19 H 5.946736 4.959234 3.774672 1.803816 4.683402 16 17 18 19 16 O 0.000000 17 O 2.633809 0.000000 18 H 4.059557 4.645946 0.000000 19 H 4.732768 4.266829 2.141749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775296 0.800987 0.682193 2 6 0 -1.419866 -0.003072 -0.389773 3 6 0 -0.904631 -1.391002 -0.536146 4 6 0 -0.395757 -2.055606 0.577160 5 6 0 0.216291 -1.283109 1.585514 6 6 0 0.270281 0.097087 1.456744 7 6 0 -1.114524 2.069190 0.957667 8 6 0 -2.405763 0.447464 -1.177537 9 1 0 -1.197284 -1.940201 -1.433124 10 1 0 -0.332572 -3.137956 0.600151 11 1 0 0.746120 -1.784470 2.396034 12 1 0 0.821368 0.698368 2.180499 13 1 0 -0.644053 2.653364 1.734761 14 1 0 -2.862283 -0.143278 -1.958791 15 16 0 1.619969 0.121981 -0.437669 16 8 0 1.884256 1.510027 -0.632194 17 8 0 0.794097 -0.815690 -1.214896 18 1 0 -1.876966 2.614927 0.422511 19 1 0 -2.825074 1.441222 -1.097554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955624 1.1017066 0.9363984 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 349.5571987346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 -0.000063 0.000314 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541273520E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0003 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 -0.000003272 0.000002641 -0.000001354 2 6 -0.000002043 0.000003916 -0.000000230 3 6 -0.000009348 0.000004959 -0.000003885 4 6 0.000019643 -0.000004918 0.000014721 5 6 -0.000001840 -0.000019049 -0.000004041 6 6 0.000007255 0.000019107 -0.000009406 7 6 -0.000003338 -0.000001381 0.000003037 8 6 0.000002091 0.000001417 -0.000000940 9 1 0.000005962 -0.000000137 -0.000003371 10 1 -0.000004581 -0.000000632 0.000002386 11 1 -0.000001203 0.000000089 0.000000632 12 1 0.000002051 0.000000134 -0.000000221 13 1 -0.000000239 -0.000000068 0.000000165 14 1 0.000000193 0.000000097 -0.000000151 15 16 0.000002784 0.000004641 0.000024386 16 8 0.000000740 -0.000000898 0.000000841 17 8 -0.000015488 -0.000010267 -0.000021782 18 1 0.000000744 0.000000415 -0.000000591 19 1 -0.000000112 -0.000000065 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024386 RMS 0.000007537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043683 RMS 0.000006886 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06218 0.00124 0.01022 0.01106 0.01344 Eigenvalues --- 0.01670 0.01799 0.01928 0.01979 0.02084 Eigenvalues --- 0.02407 0.02887 0.04040 0.04416 0.04562 Eigenvalues --- 0.05099 0.06675 0.07860 0.08400 0.08543 Eigenvalues --- 0.08596 0.10206 0.10448 0.10684 0.10806 Eigenvalues --- 0.10917 0.13747 0.14654 0.14880 0.15794 Eigenvalues --- 0.17961 0.21037 0.26031 0.26403 0.26848 Eigenvalues --- 0.26902 0.27273 0.27934 0.28022 0.28086 Eigenvalues --- 0.30870 0.36975 0.37493 0.39316 0.45798 Eigenvalues --- 0.50333 0.57599 0.61368 0.72187 0.75598 Eigenvalues --- 0.77207 Eigenvectors required to have negative eigenvalues: R8 D5 D36 R19 D23 1 -0.78202 -0.19681 0.18841 0.18088 -0.16693 D38 D13 D7 R9 R6 1 0.16322 0.14409 -0.14183 -0.14160 0.13299 RFO step: Lambda0=8.253516284D-09 Lambda=-5.25836077D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111488 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.79567 0.00000 0.00000 0.00002 0.00002 2.79568 R3 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R4 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R5 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R6 2.63215 0.00002 0.00000 -0.00003 -0.00003 2.63212 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62382 -0.00001 0.00000 0.00047 0.00047 3.62429 R9 2.66454 -0.00001 0.00000 0.00002 0.00002 2.66456 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R11 2.62150 0.00002 0.00000 0.00002 0.00002 2.62152 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R18 2.69534 0.00000 0.00000 -0.00001 -0.00001 2.69533 R19 2.78077 0.00002 0.00000 -0.00001 -0.00001 2.78076 A1 2.01143 0.00000 0.00000 -0.00001 -0.00001 2.01143 A2 2.15275 0.00000 0.00000 0.00004 0.00004 2.15280 A3 2.11889 0.00000 0.00000 -0.00004 -0.00004 2.11885 A4 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A5 2.16632 0.00000 0.00000 -0.00003 -0.00003 2.16629 A6 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A7 2.08637 0.00000 0.00000 0.00017 0.00017 2.08654 A8 2.04578 0.00000 0.00000 -0.00002 -0.00002 2.04576 A9 1.63256 0.00000 0.00000 -0.00032 -0.00032 1.63224 A10 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11133 A11 1.67340 -0.00001 0.00000 0.00002 0.00002 1.67342 A12 1.66853 0.00001 0.00000 -0.00014 -0.00014 1.66839 A13 2.05870 -0.00001 0.00000 0.00003 0.00003 2.05872 A14 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11117 A15 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A16 2.08932 0.00000 0.00000 -0.00003 -0.00003 2.08929 A17 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A18 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A19 2.08803 0.00000 0.00000 -0.00012 -0.00012 2.08791 A20 2.02898 0.00000 0.00000 0.00003 0.00003 2.02901 A21 2.10211 0.00000 0.00000 0.00003 0.00003 2.10215 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A26 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28112 0.00000 0.00000 0.00001 0.00001 2.28113 A29 2.09600 -0.00004 0.00000 -0.00035 -0.00035 2.09565 D1 -0.01360 0.00001 0.00000 0.00146 0.00146 -0.01214 D2 3.11523 0.00001 0.00000 0.00187 0.00187 3.11710 D3 -3.13925 0.00000 0.00000 0.00164 0.00164 -3.13761 D4 -0.01043 0.00000 0.00000 0.00205 0.00205 -0.00838 D5 -0.47580 0.00000 0.00000 -0.00106 -0.00106 -0.47686 D6 3.04073 0.00000 0.00000 -0.00091 -0.00091 3.03982 D7 2.65019 0.00000 0.00000 -0.00123 -0.00123 2.64896 D8 -0.11646 0.00000 0.00000 -0.00108 -0.00108 -0.11754 D9 -3.13870 0.00000 0.00000 -0.00004 -0.00004 -3.13875 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 0.01978 0.00000 0.00000 0.00015 0.00015 0.01993 D12 -3.13215 0.00000 0.00000 0.00019 0.00019 -3.13196 D13 0.51252 0.00000 0.00000 -0.00115 -0.00115 0.51136 D14 -2.92489 0.00000 0.00000 -0.00068 -0.00068 -2.92557 D15 -1.21188 0.00001 0.00000 -0.00101 -0.00101 -1.21289 D16 -2.61678 0.00000 0.00000 -0.00154 -0.00154 -2.61833 D17 0.22899 0.00000 0.00000 -0.00107 -0.00107 0.22792 D18 1.94200 0.00001 0.00000 -0.00140 -0.00140 1.94060 D19 3.13340 0.00000 0.00000 -0.00011 -0.00011 3.13329 D20 -0.00610 0.00000 0.00000 -0.00011 -0.00011 -0.00621 D21 -0.02164 0.00000 0.00000 0.00032 0.00032 -0.02131 D22 3.12205 0.00000 0.00000 0.00032 0.00032 3.12238 D23 -0.53202 0.00000 0.00000 0.00031 0.00031 -0.53172 D24 2.77171 0.00000 0.00000 0.00019 0.00019 2.77190 D25 2.91674 0.00000 0.00000 -0.00019 -0.00019 2.91655 D26 -0.06272 -0.00001 0.00000 -0.00031 -0.00031 -0.06303 D27 1.16881 0.00000 0.00000 -0.00003 -0.00003 1.16879 D28 -1.81064 0.00000 0.00000 -0.00015 -0.00015 -1.81079 D29 0.97722 0.00001 0.00000 0.00036 0.00036 0.97758 D30 -1.12060 0.00001 0.00000 0.00023 0.00023 -1.12036 D31 3.03330 0.00001 0.00000 0.00028 0.00028 3.03358 D32 0.02231 0.00000 0.00000 0.00014 0.00014 0.02246 D33 -2.99132 0.00000 0.00000 0.00015 0.00015 -2.99117 D34 3.00268 0.00000 0.00000 0.00026 0.00026 3.00294 D35 -0.01095 0.00000 0.00000 0.00027 0.00027 -0.01068 D36 0.49147 0.00000 0.00000 0.00021 0.00021 0.49168 D37 -3.04096 0.00000 0.00000 0.00005 0.00005 -3.04091 D38 -2.77954 0.00000 0.00000 0.00020 0.00020 -2.77934 D39 -0.02879 0.00000 0.00000 0.00004 0.00004 -0.02875 D40 -1.84470 0.00000 0.00000 -0.00044 -0.00044 -1.84514 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003113 0.001800 NO RMS Displacement 0.001115 0.001200 YES Predicted change in Energy=-2.216552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554696 1.781075 -0.007343 2 6 0 -2.235858 1.028536 -1.093984 3 6 0 -1.804507 -0.386662 -1.250102 4 6 0 -1.347181 -1.091917 -0.139459 5 6 0 -0.698940 -0.368022 0.882266 6 6 0 -0.560508 1.007610 0.768545 7 6 0 -1.820270 3.064229 0.279498 8 6 0 -3.184032 1.546312 -1.886725 9 1 0 -2.121302 -0.908183 -2.155364 10 1 0 -1.349913 -2.176286 -0.127246 11 1 0 -0.207881 -0.908625 1.691976 12 1 0 0.019201 1.567205 1.503296 13 1 0 -1.323204 3.610812 1.067310 14 1 0 -3.667480 0.992360 -2.678662 15 16 0 0.805905 0.969457 -1.113355 16 8 0 1.155751 2.340776 -1.290678 17 8 0 -0.067624 0.091520 -1.908042 18 1 0 -2.543697 3.660295 -0.256131 19 1 0 -3.542716 2.563012 -1.800456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.511164 1.487691 0.000000 4 C 2.883505 2.489415 1.392860 0.000000 5 C 2.478375 2.866715 2.402003 1.410022 0.000000 6 C 1.479412 2.505245 2.750721 2.418955 1.387249 7 C 1.341376 2.490624 3.774728 4.203913 3.660745 8 C 2.498385 1.339987 2.458611 3.658855 4.184217 9 H 3.488143 2.211454 1.091715 2.167232 3.397364 10 H 3.964469 3.462711 2.161067 1.084440 2.170875 11 H 3.454864 3.953082 3.387843 2.164660 1.090423 12 H 2.192014 3.481569 3.837279 3.411243 2.155576 13 H 2.134573 3.488879 4.645627 4.855155 4.031757 14 H 3.495979 2.135896 2.722711 4.021884 4.831467 15 S 2.730279 3.042398 2.944828 3.135844 2.834769 16 O 3.050695 3.641933 4.025382 4.401518 3.936896 17 O 2.945953 2.498385 1.917891 2.483078 2.897509 18 H 2.138103 2.779013 4.232286 4.901916 4.574539 19 H 2.789069 2.135790 3.467686 4.575784 4.886207 6 7 8 9 10 6 C 0.000000 7 C 2.460863 0.000000 8 C 3.771411 2.975977 0.000000 9 H 3.828261 4.668964 2.688142 0.000000 10 H 3.400411 5.277278 4.507493 2.513242 0.000000 11 H 2.156161 4.514251 5.262252 4.296883 2.494147 12 H 1.090444 2.668785 4.664053 4.908675 4.306607 13 H 2.729033 1.080034 4.056003 5.607485 5.909160 14 H 4.640770 4.056542 1.080624 2.505308 4.682003 15 S 2.325960 3.636606 4.104931 3.630406 3.938992 16 O 2.993873 3.441735 4.451985 4.694943 5.294882 17 O 2.871633 4.085841 3.439313 2.297426 3.155700 18 H 3.466949 1.079602 2.745503 4.965530 5.958809 19 H 4.232329 2.746679 1.081562 3.767701 5.483517 11 12 13 14 15 11 H 0.000000 12 H 2.493372 0.000000 13 H 4.696750 2.483639 0.000000 14 H 5.889401 5.604537 5.136557 0.000000 15 S 3.524888 2.796975 4.033008 4.739396 0.000000 16 O 4.616744 3.113913 3.649427 5.196949 1.426307 17 O 3.738996 3.717851 4.776464 3.790030 1.471514 18 H 5.488733 3.747673 1.800985 3.774840 4.381240 19 H 5.947308 4.959200 3.774678 1.803818 4.682097 16 17 18 19 16 O 0.000000 17 O 2.633807 0.000000 18 H 4.061691 4.647138 0.000000 19 H 4.731264 4.265690 2.141730 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776836 0.800043 0.682193 2 6 0 -1.419572 -0.004960 -0.390162 3 6 0 -0.902806 -1.392402 -0.535698 4 6 0 -0.392995 -2.055894 0.577824 5 6 0 0.218090 -1.282221 1.585875 6 6 0 0.270082 0.098017 1.456651 7 6 0 -1.118831 2.067373 0.958245 8 6 0 -2.404882 0.444542 -1.179261 9 1 0 -1.194606 -1.942340 -1.432504 10 1 0 -0.328474 -3.138160 0.601266 11 1 0 0.748741 -1.782579 2.396475 12 1 0 0.820433 0.700351 2.180098 13 1 0 -0.649691 2.652189 1.735659 14 1 0 -2.860009 -0.146832 -1.960851 15 16 0 1.619726 0.123910 -0.437519 16 8 0 1.882430 1.512220 -0.632283 17 8 0 0.795317 -0.814955 -1.214844 18 1 0 -1.882432 2.611705 0.423311 19 1 0 -2.825061 1.438003 -1.100133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953648 1.1016411 0.9365664 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 349.5553612635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000133 -0.000690 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541602786E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0003 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 0.000003035 0.000002854 -0.000002805 2 6 0.000003121 0.000001190 -0.000006947 3 6 -0.000007769 0.000003619 -0.000007543 4 6 0.000004968 0.000001672 0.000011814 5 6 -0.000005556 -0.000011708 -0.000003740 6 6 -0.000000914 -0.000003092 0.000001833 7 6 0.000000344 -0.000001113 -0.000002410 8 6 -0.000003902 -0.000001717 0.000005880 9 1 -0.000001746 -0.000001792 0.000000167 10 1 -0.000000238 0.000000384 0.000000578 11 1 -0.000000858 0.000000017 0.000000299 12 1 -0.000001869 0.000000289 0.000001175 13 1 0.000000127 0.000000012 0.000000106 14 1 0.000000167 -0.000000043 -0.000000176 15 16 0.000022757 0.000008940 -0.000001027 16 8 -0.000002971 0.000005399 -0.000000481 17 8 -0.000009295 -0.000004753 0.000003345 18 1 0.000000403 -0.000000126 -0.000000367 19 1 0.000000195 -0.000000031 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022757 RMS 0.000004970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035076 RMS 0.000005596 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06395 0.00203 0.01063 0.01143 0.01274 Eigenvalues --- 0.01667 0.01780 0.01924 0.01971 0.02071 Eigenvalues --- 0.02419 0.02898 0.04003 0.04415 0.04560 Eigenvalues --- 0.05121 0.06684 0.07858 0.08469 0.08551 Eigenvalues --- 0.08596 0.10199 0.10449 0.10684 0.10806 Eigenvalues --- 0.10918 0.13756 0.14652 0.14880 0.15805 Eigenvalues --- 0.17956 0.21107 0.26031 0.26407 0.26848 Eigenvalues --- 0.26902 0.27272 0.27934 0.28023 0.28087 Eigenvalues --- 0.30833 0.36972 0.37484 0.39312 0.45790 Eigenvalues --- 0.50338 0.57602 0.61398 0.72185 0.75597 Eigenvalues --- 0.77207 Eigenvectors required to have negative eigenvalues: R8 D5 D36 R19 D23 1 -0.78670 -0.19171 0.18635 0.18359 -0.17090 D38 D13 R9 R6 D7 1 0.15763 0.15080 -0.14356 0.13486 -0.13484 RFO step: Lambda0=2.035199231D-10 Lambda=-3.00081066D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061301 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R3 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R5 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R6 2.63212 0.00001 0.00000 0.00002 0.00002 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62429 0.00001 0.00000 -0.00008 -0.00008 3.62421 R9 2.66456 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R10 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78076 0.00002 0.00000 0.00003 0.00003 2.78079 A1 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A2 2.15280 0.00000 0.00000 -0.00003 -0.00003 2.15277 A3 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A4 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A5 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A6 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A7 2.08654 0.00000 0.00000 -0.00007 -0.00007 2.08647 A8 2.04576 0.00000 0.00000 0.00003 0.00003 2.04579 A9 1.63224 -0.00001 0.00000 0.00011 0.00011 1.63235 A10 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A11 1.67342 0.00001 0.00000 -0.00002 -0.00002 1.67339 A12 1.66839 0.00000 0.00000 0.00004 0.00004 1.66843 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A15 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A16 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A17 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A18 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A19 2.08791 0.00000 0.00000 0.00007 0.00007 2.08798 A20 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A21 2.10215 0.00000 0.00000 -0.00002 -0.00002 2.10212 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 -0.00001 0.00000 -0.00005 -0.00005 2.28108 A29 2.09565 0.00004 0.00000 0.00019 0.00019 2.09584 D1 -0.01214 -0.00001 0.00000 -0.00077 -0.00077 -0.01291 D2 3.11710 -0.00001 0.00000 -0.00101 -0.00101 3.11608 D3 -3.13761 0.00000 0.00000 -0.00085 -0.00085 -3.13846 D4 -0.00838 0.00000 0.00000 -0.00109 -0.00109 -0.00947 D5 -0.47686 0.00000 0.00000 0.00058 0.00058 -0.47628 D6 3.03982 0.00000 0.00000 0.00052 0.00052 3.04034 D7 2.64896 0.00000 0.00000 0.00066 0.00066 2.64961 D8 -0.11754 0.00000 0.00000 0.00059 0.00059 -0.11695 D9 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13874 D10 -0.00745 0.00000 0.00000 -0.00004 -0.00004 -0.00748 D11 0.01993 0.00000 0.00000 -0.00008 -0.00008 0.01985 D12 -3.13196 0.00000 0.00000 -0.00011 -0.00011 -3.13208 D13 0.51136 0.00000 0.00000 0.00056 0.00056 0.51193 D14 -2.92557 0.00000 0.00000 0.00042 0.00042 -2.92514 D15 -1.21289 -0.00001 0.00000 0.00054 0.00054 -1.21236 D16 -2.61833 0.00000 0.00000 0.00080 0.00080 -2.61753 D17 0.22792 0.00000 0.00000 0.00066 0.00066 0.22858 D18 1.94060 0.00000 0.00000 0.00077 0.00077 1.94137 D19 3.13329 0.00000 0.00000 0.00007 0.00007 3.13335 D20 -0.00621 0.00000 0.00000 0.00007 0.00007 -0.00613 D21 -0.02131 0.00000 0.00000 -0.00019 -0.00019 -0.02150 D22 3.12238 0.00000 0.00000 -0.00018 -0.00018 3.12220 D23 -0.53172 0.00000 0.00000 -0.00009 -0.00009 -0.53181 D24 2.77190 0.00000 0.00000 -0.00011 -0.00011 2.77179 D25 2.91655 0.00000 0.00000 0.00005 0.00005 2.91660 D26 -0.06303 0.00000 0.00000 0.00003 0.00003 -0.06299 D27 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D28 -1.81079 0.00000 0.00000 0.00000 0.00000 -1.81079 D29 0.97758 0.00000 0.00000 -0.00009 -0.00009 0.97749 D30 -1.12036 -0.00001 0.00000 -0.00003 -0.00003 -1.12039 D31 3.03358 0.00000 0.00000 -0.00004 -0.00004 3.03354 D32 0.02246 0.00000 0.00000 -0.00013 -0.00013 0.02233 D33 -2.99117 0.00000 0.00000 -0.00014 -0.00014 -2.99131 D34 3.00294 0.00000 0.00000 -0.00011 -0.00011 3.00283 D35 -0.01068 0.00000 0.00000 -0.00013 -0.00013 -0.01081 D36 0.49168 0.00000 0.00000 -0.00011 -0.00011 0.49157 D37 -3.04091 0.00000 0.00000 -0.00004 -0.00004 -3.04095 D38 -2.77934 0.00000 0.00000 -0.00009 -0.00009 -2.77943 D39 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D40 -1.84514 0.00001 0.00000 0.00023 0.00023 -1.84491 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-1.490228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,17) 1.9179 -DE/DX = 0.0 ! ! R9 R(4,5) 1.41 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,13) 1.08 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0796 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(8,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2462 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.3462 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4011 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1693 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.1192 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5502 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.2137 -DE/DX = 0.0 ! ! A9 A(2,3,17) 93.5204 -DE/DX = 0.0 ! ! A10 A(4,3,9) 120.9704 -DE/DX = 0.0 ! ! A11 A(4,3,17) 95.8797 -DE/DX = 0.0 ! ! A12 A(9,3,17) 95.5915 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.9562 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.961 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.4214 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7073 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.3791 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.5012 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6285 -DE/DX = 0.0 ! ! A20 A(1,6,12) 116.2536 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.4441 -DE/DX = 0.0 ! ! A22 A(1,7,13) 123.2968 -DE/DX = 0.0 ! ! A23 A(1,7,18) 123.6918 -DE/DX = 0.0 ! ! A24 A(13,7,18) 113.0091 -DE/DX = 0.0 ! ! A25 A(2,8,14) 123.5073 -DE/DX = 0.0 ! ! A26 A(2,8,19) 123.4156 -DE/DX = 0.0 ! ! A27 A(14,8,19) 113.0771 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.699 -DE/DX = 0.0 ! ! A29 A(3,17,15) 120.0721 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6955 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.5964 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.7721 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4802 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -27.3221 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 174.169 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 151.7742 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -6.7348 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -179.8369 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -0.4268 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 1.1417 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) -179.4483 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 29.2991 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -167.6228 -DE/DX = 0.0 ! ! D15 D(1,2,3,17) -69.4935 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -150.0192 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) 13.059 -DE/DX = 0.0 ! ! D18 D(8,2,3,17) 111.1882 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) 179.5241 -DE/DX = 0.0 ! ! D20 D(1,2,8,19) -0.3556 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) -1.2212 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) 178.8991 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -30.4651 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 158.8179 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 167.1058 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -3.6111 -DE/DX = 0.0 ! ! D27 D(17,3,4,5) 66.9665 -DE/DX = 0.0 ! ! D28 D(17,3,4,10) -103.7505 -DE/DX = 0.0 ! ! D29 D(2,3,17,15) 56.0111 -DE/DX = 0.0 ! ! D30 D(4,3,17,15) -64.192 -DE/DX = 0.0 ! ! D31 D(9,3,17,15) 173.8112 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 1.2867 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -171.3812 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) 172.0559 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -0.612 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.171 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) -174.2314 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -159.2447 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -1.6472 -DE/DX = 0.0 ! ! D40 D(16,15,17,3) -105.7185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554696 1.781075 -0.007343 2 6 0 -2.235858 1.028536 -1.093984 3 6 0 -1.804507 -0.386662 -1.250102 4 6 0 -1.347181 -1.091917 -0.139459 5 6 0 -0.698940 -0.368022 0.882266 6 6 0 -0.560508 1.007610 0.768545 7 6 0 -1.820270 3.064229 0.279498 8 6 0 -3.184032 1.546312 -1.886725 9 1 0 -2.121302 -0.908183 -2.155364 10 1 0 -1.349913 -2.176286 -0.127246 11 1 0 -0.207881 -0.908625 1.691976 12 1 0 0.019201 1.567205 1.503296 13 1 0 -1.323204 3.610812 1.067310 14 1 0 -3.667480 0.992360 -2.678662 15 16 0 0.805905 0.969457 -1.113355 16 8 0 1.155751 2.340776 -1.290678 17 8 0 -0.067624 0.091520 -1.908042 18 1 0 -2.543697 3.660295 -0.256131 19 1 0 -3.542716 2.563012 -1.800456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.511164 1.487691 0.000000 4 C 2.883505 2.489415 1.392860 0.000000 5 C 2.478375 2.866715 2.402003 1.410022 0.000000 6 C 1.479412 2.505245 2.750721 2.418955 1.387249 7 C 1.341376 2.490624 3.774728 4.203913 3.660745 8 C 2.498385 1.339987 2.458611 3.658855 4.184217 9 H 3.488143 2.211454 1.091715 2.167232 3.397364 10 H 3.964469 3.462711 2.161067 1.084440 2.170875 11 H 3.454864 3.953082 3.387843 2.164660 1.090423 12 H 2.192014 3.481569 3.837279 3.411243 2.155576 13 H 2.134573 3.488879 4.645627 4.855155 4.031757 14 H 3.495979 2.135896 2.722711 4.021884 4.831467 15 S 2.730279 3.042398 2.944828 3.135844 2.834769 16 O 3.050695 3.641933 4.025382 4.401518 3.936896 17 O 2.945953 2.498385 1.917891 2.483078 2.897509 18 H 2.138103 2.779013 4.232286 4.901916 4.574539 19 H 2.789069 2.135790 3.467686 4.575784 4.886207 6 7 8 9 10 6 C 0.000000 7 C 2.460863 0.000000 8 C 3.771411 2.975977 0.000000 9 H 3.828261 4.668964 2.688142 0.000000 10 H 3.400411 5.277278 4.507493 2.513242 0.000000 11 H 2.156161 4.514251 5.262252 4.296883 2.494147 12 H 1.090444 2.668785 4.664053 4.908675 4.306607 13 H 2.729033 1.080034 4.056003 5.607485 5.909160 14 H 4.640770 4.056542 1.080624 2.505308 4.682003 15 S 2.325960 3.636606 4.104931 3.630406 3.938992 16 O 2.993873 3.441735 4.451985 4.694943 5.294882 17 O 2.871633 4.085841 3.439313 2.297426 3.155700 18 H 3.466949 1.079602 2.745503 4.965530 5.958809 19 H 4.232329 2.746679 1.081562 3.767701 5.483517 11 12 13 14 15 11 H 0.000000 12 H 2.493372 0.000000 13 H 4.696750 2.483639 0.000000 14 H 5.889401 5.604537 5.136557 0.000000 15 S 3.524888 2.796975 4.033008 4.739396 0.000000 16 O 4.616744 3.113913 3.649427 5.196949 1.426307 17 O 3.738996 3.717851 4.776464 3.790030 1.471514 18 H 5.488733 3.747673 1.800985 3.774840 4.381240 19 H 5.947308 4.959200 3.774678 1.803818 4.682097 16 17 18 19 16 O 0.000000 17 O 2.633807 0.000000 18 H 4.061691 4.647138 0.000000 19 H 4.731264 4.265690 2.141730 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776836 0.800043 0.682193 2 6 0 -1.419572 -0.004960 -0.390162 3 6 0 -0.902806 -1.392402 -0.535698 4 6 0 -0.392995 -2.055894 0.577824 5 6 0 0.218090 -1.282221 1.585875 6 6 0 0.270082 0.098017 1.456651 7 6 0 -1.118831 2.067373 0.958245 8 6 0 -2.404882 0.444542 -1.179261 9 1 0 -1.194606 -1.942340 -1.432504 10 1 0 -0.328474 -3.138160 0.601266 11 1 0 0.748741 -1.782579 2.396475 12 1 0 0.820433 0.700351 2.180098 13 1 0 -0.649691 2.652189 1.735659 14 1 0 -2.860009 -0.146832 -1.960851 15 16 0 1.619726 0.123910 -0.437519 16 8 0 1.882430 1.512220 -0.632283 17 8 0 0.795317 -0.814955 -1.214844 18 1 0 -1.882432 2.611705 0.423311 19 1 0 -2.825061 1.438003 -1.100133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953648 1.1016411 0.9365664 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27506 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.12207 -0.26231 -0.25380 -0.26365 -0.35631 2 1PX 0.03360 -0.00500 0.00984 0.11126 -0.06777 3 1PY -0.03007 0.07156 0.01766 -0.11323 -0.12606 4 1PZ -0.01254 0.01807 0.00648 0.07670 -0.13456 5 2 C 1S 0.09647 -0.29669 -0.24428 -0.34329 0.25805 6 1PX 0.03863 -0.04828 0.00091 0.09991 -0.08160 7 1PY -0.00439 0.03575 -0.00905 -0.13119 -0.13778 8 1PZ 0.01847 -0.03500 -0.02843 0.05455 -0.14816 9 3 C 1S 0.08538 -0.30688 -0.16302 0.07346 0.37940 10 1PX 0.02477 -0.03347 0.03791 0.08478 -0.03940 11 1PY 0.03192 -0.05144 -0.02827 -0.11757 0.01498 12 1PZ 0.02667 -0.07933 -0.05411 0.10509 0.00061 13 4 C 1S 0.07807 -0.28540 -0.14943 0.33853 0.18687 14 1PX 0.00903 -0.00750 0.01287 0.05060 -0.06063 15 1PY 0.04383 -0.11363 -0.05611 0.06456 0.01339 16 1PZ -0.00472 0.01957 -0.00359 0.05451 -0.11476 17 5 C 1S 0.09753 -0.28303 -0.16296 0.39602 -0.11288 18 1PX -0.00431 0.03999 0.03126 -0.01926 -0.03154 19 1PY 0.03261 -0.04332 -0.03444 -0.00732 -0.12230 20 1PZ -0.03773 0.08731 0.03376 -0.06430 -0.04832 21 6 C 1S 0.13615 -0.25190 -0.18790 0.16748 -0.33897 22 1PX -0.00150 0.06300 0.05363 0.03952 0.04874 23 1PY -0.01141 0.07130 0.01121 -0.16968 -0.05825 24 1PZ -0.05514 0.04922 0.02276 0.03360 0.00311 25 7 C 1S 0.04179 -0.10384 -0.14570 -0.28320 -0.36019 26 1PX 0.01343 -0.01282 -0.01498 0.00341 -0.05884 27 1PY -0.02796 0.06512 0.07021 0.08494 0.10809 28 1PZ -0.00763 0.01557 0.01751 0.04938 -0.00805 29 8 C 1S 0.02798 -0.12917 -0.14397 -0.36945 0.27117 30 1PX 0.01889 -0.05781 -0.04946 -0.08630 0.05894 31 1PY -0.00557 0.02876 0.01935 0.01327 -0.08015 32 1PZ 0.01253 -0.04594 -0.04698 -0.07879 0.02178 33 9 H 1S 0.02077 -0.09667 -0.05224 0.00662 0.17541 34 10 H 1S 0.01824 -0.08181 -0.04335 0.12600 0.07650 35 11 H 1S 0.02572 -0.08306 -0.04977 0.15432 -0.04951 36 12 H 1S 0.04512 -0.06917 -0.06751 0.04977 -0.16005 37 13 H 1S 0.01453 -0.03217 -0.04943 -0.09145 -0.15501 38 14 H 1S 0.00802 -0.04389 -0.04801 -0.13015 0.12839 39 15 S 1S 0.61124 0.09350 0.11894 -0.00069 -0.01378 40 1PX -0.10433 0.14104 -0.14509 0.02200 0.02974 41 1PY 0.13450 0.27113 -0.30300 0.02926 0.03424 42 1PZ -0.12869 -0.01762 -0.14968 0.05177 -0.03981 43 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 44 1D+1 0.02004 -0.00938 0.03632 -0.00884 0.00191 45 1D-1 0.01506 -0.02118 0.04640 -0.00978 -0.00684 46 1D+2 -0.05957 -0.04308 0.01936 -0.00413 -0.00795 47 1D-2 0.05830 0.00220 0.02865 -0.00223 0.00449 48 16 O 1S 0.47364 0.42969 -0.33875 0.05210 0.09467 49 1PX -0.07174 -0.01581 0.00627 0.00253 0.00488 50 1PY -0.25716 -0.15235 0.07580 -0.01188 -0.02035 51 1PZ 0.02073 0.02009 -0.03887 0.01027 -0.00904 52 17 O 1S 0.37407 -0.27266 0.59729 -0.10083 0.01957 53 1PX 0.09378 0.01978 0.13290 -0.02322 -0.05902 54 1PY 0.16064 -0.01285 0.12042 -0.03726 -0.02322 55 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00277 56 18 H 1S 0.01221 -0.03655 -0.05410 -0.13035 -0.11570 57 19 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07421 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S -0.14364 -0.12560 -0.21662 -0.03474 -0.20505 2 1PX 0.04437 -0.13600 0.14307 0.08770 -0.13460 3 1PY -0.15770 0.24424 0.14901 0.02420 0.07232 4 1PZ -0.02114 0.00195 0.22557 0.04795 -0.10411 5 2 C 1S 0.11452 -0.15042 -0.23553 -0.10149 0.18765 6 1PX -0.15805 -0.17232 -0.10627 -0.04906 0.04403 7 1PY 0.10545 0.14093 -0.17732 -0.00789 -0.17910 8 1PZ -0.11541 -0.08516 -0.21667 -0.03612 -0.06259 9 3 C 1S -0.33544 -0.18360 0.25070 0.03585 0.13536 10 1PX -0.05843 0.05460 -0.02293 -0.03256 -0.13182 11 1PY 0.12470 -0.14162 -0.12689 -0.11892 0.20557 12 1PZ -0.05995 0.06650 -0.16670 0.07629 -0.11328 13 4 C 1S -0.24216 0.32341 -0.10589 0.11440 -0.23693 14 1PX 0.09565 0.09889 -0.06962 -0.05349 0.02401 15 1PY 0.02706 -0.08047 -0.00937 -0.05525 0.13172 16 1PZ 0.19828 0.16186 -0.17871 -0.08839 0.07237 17 5 C 1S 0.29882 0.26221 -0.04298 -0.15156 0.21144 18 1PX 0.07635 -0.01630 0.08177 -0.01038 0.11089 19 1PY 0.13502 -0.25074 0.19098 0.00722 0.01534 20 1PZ 0.09296 -0.02087 0.09136 -0.08067 0.13658 21 6 C 1S 0.26474 -0.26038 0.27557 0.04580 -0.13659 22 1PX 0.06634 0.04462 0.12057 0.05997 0.12165 23 1PY -0.15816 -0.10304 0.05351 0.10344 -0.22540 24 1PZ 0.07082 0.06086 0.16305 -0.06818 0.08530 25 7 C 1S -0.31332 0.32630 0.18665 -0.00416 0.24493 26 1PX -0.01845 -0.05546 0.03887 0.02793 -0.09335 27 1PY 0.03379 0.06695 0.13316 0.01895 0.20249 28 1PZ 0.00026 -0.01790 0.10708 0.02073 0.00354 29 8 C 1S 0.37683 0.25402 0.17504 0.10572 -0.22437 30 1PX 0.01631 -0.06095 -0.11015 -0.06735 0.15780 31 1PY -0.00806 0.06973 -0.04461 0.01531 -0.12651 32 1PZ 0.01200 -0.02093 -0.14259 -0.05521 0.09132 33 9 H 1S -0.14880 -0.07830 0.24037 0.01706 0.07497 34 10 H 1S -0.11859 0.19701 -0.04710 0.08135 -0.18727 35 11 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 36 12 H 1S 0.11425 -0.11200 0.24348 0.04733 -0.06644 37 13 H 1S -0.13802 0.15015 0.18451 0.01921 0.16158 38 14 H 1S 0.16670 0.11902 0.18435 0.08555 -0.14791 39 15 S 1S 0.04862 -0.00909 -0.07788 0.48626 0.16513 40 1PX -0.00663 0.04611 0.00322 -0.00170 0.02102 41 1PY -0.02470 -0.02003 0.01871 -0.05944 -0.01556 42 1PZ 0.02896 -0.06762 0.04457 0.06963 -0.00784 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 -0.00059 0.00779 -0.00485 -0.00259 0.00358 45 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00294 -0.01172 -0.00242 0.00999 0.00393 47 1D-2 -0.00062 0.00756 -0.00103 -0.00606 0.00179 48 16 O 1S -0.05662 0.04162 0.08318 -0.46899 -0.14907 49 1PX 0.00088 0.01637 0.00745 -0.04825 -0.00594 50 1PY -0.00394 -0.00394 0.03587 -0.22341 -0.09510 51 1PZ 0.00643 -0.01891 0.01488 0.05229 0.00178 52 17 O 1S -0.05034 0.05064 0.13592 -0.46265 -0.15591 53 1PX 0.06757 0.08123 -0.09714 0.18348 0.01971 54 1PY 0.04205 -0.00055 -0.08565 0.16103 0.08156 55 1PZ -0.00739 -0.02127 -0.03066 0.16085 0.04602 56 18 H 1S -0.12194 0.20296 0.08705 -0.00995 0.20651 57 19 H 1S 0.16066 0.17274 0.08384 0.07091 -0.19841 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.10776 0.00352 -0.20197 0.07728 0.01245 2 1PX 0.01869 -0.20461 -0.02305 -0.15949 0.02566 3 1PY -0.13194 0.01873 -0.13043 -0.00028 0.02378 4 1PZ -0.03497 -0.23210 -0.02448 0.13319 -0.08832 5 2 C 1S -0.10192 -0.05141 0.19263 -0.06042 -0.01378 6 1PX 0.10625 0.03427 -0.17823 -0.09640 0.11208 7 1PY -0.05213 0.28949 0.06604 -0.07542 -0.03538 8 1PZ 0.09406 0.14279 -0.02838 0.15025 0.02907 9 3 C 1S -0.01777 0.08522 -0.12960 0.10492 0.04555 10 1PX 0.14257 0.14221 -0.02159 -0.21239 -0.05811 11 1PY 0.10357 -0.26795 -0.00664 -0.15061 0.01231 12 1PZ 0.22021 -0.05033 0.25292 0.11557 0.01721 13 4 C 1S -0.05134 -0.05319 0.17621 -0.04392 -0.02461 14 1PX -0.00570 -0.04695 -0.10232 -0.22741 -0.02605 15 1PY 0.37514 -0.04648 -0.13196 0.10989 -0.09774 16 1PZ -0.05544 -0.27919 -0.07035 -0.06435 -0.05877 17 5 C 1S -0.02568 0.00244 -0.16635 0.06180 -0.01403 18 1PX -0.13865 0.17854 -0.07042 -0.11001 0.13514 19 1PY 0.20470 0.20151 0.15722 0.16888 -0.05278 20 1PZ -0.27304 0.11674 -0.09431 0.12440 0.11961 21 6 C 1S -0.02497 0.03196 0.19431 -0.00639 -0.01797 22 1PX -0.08836 0.19000 0.13260 -0.20703 0.09508 23 1PY -0.22108 -0.18498 0.05599 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1D 0 -0.01042 -0.01002 0.01307 0.02748 0.01871 44 1D+1 -0.00405 -0.01057 0.00630 0.01263 0.03867 45 1D-1 -0.00604 -0.00946 0.02105 0.01390 0.03306 46 1D+2 0.00444 -0.00745 -0.00371 -0.00861 0.04228 47 1D-2 0.00695 0.00214 0.00769 0.01596 -0.00753 48 16 O 1S 0.06903 -0.03786 0.11002 0.05883 0.29029 49 1PX -0.01218 0.00805 0.06243 0.18294 -0.17780 50 1PY 0.06422 -0.05203 0.11273 0.00600 0.49709 51 1PZ 0.01493 0.06057 -0.03353 -0.25410 -0.10893 52 17 O 1S -0.02522 0.02457 0.01038 -0.07328 -0.25968 53 1PX -0.06848 -0.07646 0.18669 0.42681 0.11795 54 1PY -0.01296 -0.11992 0.01757 0.09831 0.35968 55 1PZ 0.11534 0.05196 -0.02284 -0.17445 0.32359 56 18 H 1S 0.18189 0.14778 0.13351 -0.03743 0.02826 57 19 H 1S 0.17567 0.20010 -0.09400 0.02886 0.04088 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49099 1 1 C 1S 0.00134 -0.01613 0.07046 -0.02135 -0.04278 2 1PX -0.06635 -0.09342 0.05984 0.11397 0.08126 3 1PY 0.30184 0.04389 -0.28467 -0.09289 0.06081 4 1PZ 0.07371 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0.01883 44 1D+1 -0.00696 -0.00168 -0.01657 -0.00020 -0.00072 45 1D-1 0.03849 0.01424 0.04611 0.00329 0.00696 46 1D+2 -0.01770 -0.01381 -0.01104 0.00040 0.02010 47 1D-2 0.04267 0.02789 0.04992 0.00848 0.00593 48 16 O 1S 0.15564 -0.02207 0.11523 0.02899 0.04480 49 1PX 0.18847 0.15507 0.36793 0.03642 0.13892 50 1PY 0.18155 -0.07410 0.10740 0.03684 0.07100 51 1PZ 0.18297 0.09348 0.19441 -0.02589 -0.06797 52 17 O 1S -0.03170 0.06170 0.01910 -0.03925 -0.03518 53 1PX 0.14958 0.02191 0.22521 0.03994 0.08639 54 1PY -0.22460 -0.11554 -0.27613 -0.01805 0.03504 55 1PZ 0.30946 0.03262 0.14435 0.08262 -0.03472 56 18 H 1S -0.17433 -0.02111 0.11520 -0.22606 0.19414 57 19 H 1S -0.16849 0.10078 0.00876 0.27111 0.15717 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43332 -0.42618 1 1 C 1S -0.01102 -0.05923 -0.01305 0.00028 0.02217 2 1PX -0.04346 -0.19105 -0.05754 0.34472 -0.21440 3 1PY -0.04398 0.19136 -0.08733 0.12243 -0.15476 4 1PZ 0.15221 0.04104 0.38584 -0.00616 -0.05705 5 2 C 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838876 Mulliken charges: 1 1 C 0.069608 2 C -0.021885 3 C 0.122733 4 C -0.339787 5 C -0.005676 6 C -0.345786 7 C -0.358036 8 C -0.319834 9 H 0.143175 10 H 0.166727 11 H 0.136610 12 H 0.167772 13 H 0.161016 14 H 0.156598 15 S 1.169940 16 O -0.612422 17 O -0.610826 18 H 0.158951 19 H 0.161124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069608 2 C -0.021885 3 C 0.265908 4 C -0.173060 5 C 0.130934 6 C -0.178015 7 C -0.038069 8 C -0.002112 15 S 1.169940 16 O -0.612422 17 O -0.610826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6151 Y= -1.0779 Z= 1.4846 Tot= 1.9350 N-N= 3.495553612635D+02 E-N=-6.274443959070D+02 KE=-3.453930565753D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927415 2 O -1.107202 -1.027371 3 O -1.071313 -0.931042 4 O -1.014357 -1.021958 5 O -0.990061 -1.003303 6 O -0.899029 -0.909160 7 O -0.848102 -0.862473 8 O -0.772129 -0.773510 9 O -0.748546 -0.638205 10 O -0.716590 -0.719274 11 O -0.633579 -0.629357 12 O -0.607324 -0.580550 13 O -0.601195 -0.604336 14 O -0.586719 -0.497720 15 O -0.546537 -0.405675 16 O -0.539333 -0.464966 17 O -0.525071 -0.511737 18 O -0.518669 -0.434601 19 O -0.510345 -0.528871 20 O -0.490994 -0.485154 21 O -0.471884 -0.380331 22 O -0.454012 -0.435163 23 O -0.443491 -0.394819 24 O -0.433316 -0.382196 25 O -0.426176 -0.355344 26 O -0.402676 -0.386084 27 O -0.369122 -0.361201 28 O -0.350105 -0.281344 29 O -0.307685 -0.336493 30 V -0.030772 -0.282001 31 V -0.015045 -0.177747 32 V 0.022355 -0.140863 33 V 0.028392 -0.244969 34 V 0.044688 -0.247385 35 V 0.084180 -0.212021 36 V 0.101591 -0.067992 37 V 0.133932 -0.221188 38 V 0.138729 -0.224527 39 V 0.152068 -0.239700 40 V 0.166329 -0.180799 41 V 0.173049 -0.214218 42 V 0.188406 -0.249070 43 V 0.195931 -0.212935 44 V 0.208025 -0.210087 45 V 0.209864 -0.233988 46 V 0.211688 -0.217185 47 V 0.214686 -0.225431 48 V 0.219734 -0.241870 49 V 0.222775 -0.243514 50 V 0.227002 -0.244668 51 V 0.228411 -0.232244 52 V 0.238939 -0.253141 53 V 0.275056 -0.067949 54 V 0.285041 -0.126674 55 V 0.290440 -0.107165 56 V 0.297724 -0.108783 57 V 0.326604 -0.045366 Total kinetic energy from orbitals=-3.453930565753D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|EM2815|13-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.5546962596 ,1.7810751913,-0.0073427436|C,-2.2358581764,1.0285362752,-1.0939840657 |C,-1.8045069657,-0.3866624425,-1.2501021307|C,-1.3471807721,-1.091917 3863,-0.1394591489|C,-0.6989401307,-0.3680220108,0.8822659879|C,-0.560 508078,1.0076103299,0.7685454519|C,-1.8202701268,3.064228603,0.2794981 612|C,-3.1840324847,1.5463121698,-1.886725134|H,-2.1213017095,-0.90818 25765,-2.155363674|H,-1.3499127385,-2.1762856324,-0.1272463031|H,-0.20 78809771,-0.9086253751,1.6919759297|H,0.0192008991,1.5672051196,1.5032 964888|H,-1.3232042113,3.6108115703,1.0673096599|H,-3.6674797532,0.992 3600236,-2.6786615934|S,0.805904548,0.969457481,-1.1133551339|O,1.1557 513156,2.340776136,-1.2906778568|O,-0.0676242301,0.0915203462,-1.90804 21939|H,-2.5436966821,3.6602947107,-0.2561310465|H,-3.5427164971,2.563 0123472,-1.800455655||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354| RMSD=3.418e-009|RMSF=4.970e-006|Dipole=-0.2732299,-0.4143123,0.5772865 |PG=C01 [X(C8H8O2S1)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:39:33 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5546962596,1.7810751913,-0.0073427436 C,0,-2.2358581764,1.0285362752,-1.0939840657 C,0,-1.8045069657,-0.3866624425,-1.2501021307 C,0,-1.3471807721,-1.0919173863,-0.1394591489 C,0,-0.6989401307,-0.3680220108,0.8822659879 C,0,-0.560508078,1.0076103299,0.7685454519 C,0,-1.8202701268,3.064228603,0.2794981612 C,0,-3.1840324847,1.5463121698,-1.886725134 H,0,-2.1213017095,-0.9081825765,-2.155363674 H,0,-1.3499127385,-2.1762856324,-0.1272463031 H,0,-0.2078809771,-0.9086253751,1.6919759297 H,0,0.0192008991,1.5672051196,1.5032964888 H,0,-1.3232042113,3.6108115703,1.0673096599 H,0,-3.6674797532,0.9923600236,-2.6786615934 S,0,0.805904548,0.969457481,-1.1133551339 O,0,1.1557513156,2.340776136,-1.2906778568 O,0,-0.0676242301,0.0915203462,-1.9080421939 H,0,-2.5436966821,3.6602947107,-0.2561310465 H,0,-3.5427164971,2.5630123472,-1.800455655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4794 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.34 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.9179 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.41 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.2462 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.3462 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4011 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.1693 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.1192 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7077 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5502 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.2137 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 93.5204 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 120.9704 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 95.8797 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 95.5915 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.9562 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.961 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.4214 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7073 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 119.3791 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.5012 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.6285 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 116.2536 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.4441 calculate D2E/DX2 analytically ! ! A22 A(1,7,13) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(1,7,18) 123.6918 calculate D2E/DX2 analytically ! ! A24 A(13,7,18) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 123.5073 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 123.4156 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.699 calculate D2E/DX2 analytically ! ! A29 A(3,17,15) 120.0721 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6955 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.5964 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.7721 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4802 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -27.3221 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 174.169 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 151.7742 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -6.7348 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -179.8369 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -0.4268 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 1.1417 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) -179.4483 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 29.2991 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -167.6228 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,17) -69.4935 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -150.0192 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 13.059 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,17) 111.1882 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) 179.5241 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,19) -0.3556 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) -1.2212 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) 178.8991 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -30.4651 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 158.8179 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 167.1058 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -3.6111 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,5) 66.9665 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,10) -103.7505 calculate D2E/DX2 analytically ! ! D29 D(2,3,17,15) 56.0111 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,15) -64.192 calculate D2E/DX2 analytically ! ! D31 D(9,3,17,15) 173.8112 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 1.2867 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -171.3812 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) 172.0559 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,11) -0.612 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.171 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) -174.2314 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -159.2447 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -1.6472 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,3) -105.7185 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554696 1.781075 -0.007343 2 6 0 -2.235858 1.028536 -1.093984 3 6 0 -1.804507 -0.386662 -1.250102 4 6 0 -1.347181 -1.091917 -0.139459 5 6 0 -0.698940 -0.368022 0.882266 6 6 0 -0.560508 1.007610 0.768545 7 6 0 -1.820270 3.064229 0.279498 8 6 0 -3.184032 1.546312 -1.886725 9 1 0 -2.121302 -0.908183 -2.155364 10 1 0 -1.349913 -2.176286 -0.127246 11 1 0 -0.207881 -0.908625 1.691976 12 1 0 0.019201 1.567205 1.503296 13 1 0 -1.323204 3.610812 1.067310 14 1 0 -3.667480 0.992360 -2.678662 15 16 0 0.805905 0.969457 -1.113355 16 8 0 1.155751 2.340776 -1.290678 17 8 0 -0.067624 0.091520 -1.908042 18 1 0 -2.543697 3.660295 -0.256131 19 1 0 -3.542716 2.563012 -1.800456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.511164 1.487691 0.000000 4 C 2.883505 2.489415 1.392860 0.000000 5 C 2.478375 2.866715 2.402003 1.410022 0.000000 6 C 1.479412 2.505245 2.750721 2.418955 1.387249 7 C 1.341376 2.490624 3.774728 4.203913 3.660745 8 C 2.498385 1.339987 2.458611 3.658855 4.184217 9 H 3.488143 2.211454 1.091715 2.167232 3.397364 10 H 3.964469 3.462711 2.161067 1.084440 2.170875 11 H 3.454864 3.953082 3.387843 2.164660 1.090423 12 H 2.192014 3.481569 3.837279 3.411243 2.155576 13 H 2.134573 3.488879 4.645627 4.855155 4.031757 14 H 3.495979 2.135896 2.722711 4.021884 4.831467 15 S 2.730279 3.042398 2.944828 3.135844 2.834769 16 O 3.050695 3.641933 4.025382 4.401518 3.936896 17 O 2.945953 2.498385 1.917891 2.483078 2.897509 18 H 2.138103 2.779013 4.232286 4.901916 4.574539 19 H 2.789069 2.135790 3.467686 4.575784 4.886207 6 7 8 9 10 6 C 0.000000 7 C 2.460863 0.000000 8 C 3.771411 2.975977 0.000000 9 H 3.828261 4.668964 2.688142 0.000000 10 H 3.400411 5.277278 4.507493 2.513242 0.000000 11 H 2.156161 4.514251 5.262252 4.296883 2.494147 12 H 1.090444 2.668785 4.664053 4.908675 4.306607 13 H 2.729033 1.080034 4.056003 5.607485 5.909160 14 H 4.640770 4.056542 1.080624 2.505308 4.682003 15 S 2.325960 3.636606 4.104931 3.630406 3.938992 16 O 2.993873 3.441735 4.451985 4.694943 5.294882 17 O 2.871633 4.085841 3.439313 2.297426 3.155700 18 H 3.466949 1.079602 2.745503 4.965530 5.958809 19 H 4.232329 2.746679 1.081562 3.767701 5.483517 11 12 13 14 15 11 H 0.000000 12 H 2.493372 0.000000 13 H 4.696750 2.483639 0.000000 14 H 5.889401 5.604537 5.136557 0.000000 15 S 3.524888 2.796975 4.033008 4.739396 0.000000 16 O 4.616744 3.113913 3.649427 5.196949 1.426307 17 O 3.738996 3.717851 4.776464 3.790030 1.471514 18 H 5.488733 3.747673 1.800985 3.774840 4.381240 19 H 5.947308 4.959200 3.774678 1.803818 4.682097 16 17 18 19 16 O 0.000000 17 O 2.633807 0.000000 18 H 4.061691 4.647138 0.000000 19 H 4.731264 4.265690 2.141730 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776836 0.800043 0.682193 2 6 0 -1.419572 -0.004960 -0.390162 3 6 0 -0.902806 -1.392402 -0.535698 4 6 0 -0.392995 -2.055894 0.577824 5 6 0 0.218090 -1.282221 1.585875 6 6 0 0.270082 0.098017 1.456651 7 6 0 -1.118831 2.067373 0.958245 8 6 0 -2.404882 0.444542 -1.179261 9 1 0 -1.194606 -1.942340 -1.432504 10 1 0 -0.328474 -3.138160 0.601266 11 1 0 0.748741 -1.782579 2.396475 12 1 0 0.820433 0.700351 2.180098 13 1 0 -0.649691 2.652189 1.735659 14 1 0 -2.860009 -0.146832 -1.960851 15 16 0 1.619726 0.123910 -0.437519 16 8 0 1.882430 1.512220 -0.632283 17 8 0 0.795317 -0.814955 -1.214844 18 1 0 -1.882432 2.611705 0.423311 19 1 0 -2.825061 1.438003 -1.100133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953648 1.1016411 0.9365664 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.468007374046 1.511861937584 1.289158683253 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 -2.682602660210 -0.009372925455 -0.737299647117 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 -1.706055364585 -2.631258646756 -1.012322461973 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.742653341923 -3.885077133733 1.091929058384 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.412130244147 -2.423046410003 2.996869733752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.510380608646 0.185226117902 2.752670580821 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -2.114283728570 3.906768287621 1.810820681533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -4.544568551820 0.840062249214 -2.228480806123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -2.257477308299 -3.670491368641 -2.707040535575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -0.620726564194 -5.930262574855 1.136227150481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 1.414915535753 -3.368586753415 4.528681479608 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.550393549978 1.323471881946 4.119787364571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.227738642810 5.011911465317 3.279919787612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.404634414667 -0.277473134796 -3.705472270169 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.060839303004 0.234155945827 -0.826790933736 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.557277448344 2.857681729722 -1.194841008889 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.502931529375 -1.540042313834 -2.295723291413 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -3.557280806184 4.935407891837 0.799941405713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.338591009227 2.717431274028 -2.078949975228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553612635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541602763E-02 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27506 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.12207 -0.26231 -0.25380 -0.26365 -0.35631 2 1PX 0.03360 -0.00500 0.00984 0.11126 -0.06777 3 1PY -0.03007 0.07156 0.01766 -0.11323 -0.12606 4 1PZ -0.01254 0.01807 0.00648 0.07670 -0.13456 5 2 C 1S 0.09647 -0.29669 -0.24428 -0.34329 0.25805 6 1PX 0.03863 -0.04828 0.00091 0.09991 -0.08160 7 1PY -0.00439 0.03575 -0.00905 -0.13119 -0.13778 8 1PZ 0.01847 -0.03500 -0.02843 0.05455 -0.14816 9 3 C 1S 0.08538 -0.30688 -0.16302 0.07346 0.37940 10 1PX 0.02477 -0.03347 0.03791 0.08478 -0.03940 11 1PY 0.03192 -0.05144 -0.02827 -0.11757 0.01498 12 1PZ 0.02667 -0.07933 -0.05411 0.10509 0.00061 13 4 C 1S 0.07807 -0.28540 -0.14943 0.33853 0.18687 14 1PX 0.00903 -0.00750 0.01287 0.05060 -0.06063 15 1PY 0.04383 -0.11363 -0.05611 0.06456 0.01339 16 1PZ -0.00472 0.01957 -0.00359 0.05451 -0.11476 17 5 C 1S 0.09753 -0.28303 -0.16296 0.39602 -0.11288 18 1PX -0.00431 0.03999 0.03126 -0.01926 -0.03154 19 1PY 0.03261 -0.04332 -0.03444 -0.00732 -0.12230 20 1PZ -0.03773 0.08731 0.03376 -0.06430 -0.04832 21 6 C 1S 0.13615 -0.25190 -0.18790 0.16748 -0.33897 22 1PX -0.00150 0.06300 0.05363 0.03952 0.04874 23 1PY -0.01141 0.07130 0.01121 -0.16968 -0.05825 24 1PZ -0.05514 0.04922 0.02276 0.03360 0.00311 25 7 C 1S 0.04179 -0.10384 -0.14570 -0.28320 -0.36019 26 1PX 0.01343 -0.01282 -0.01498 0.00341 -0.05884 27 1PY -0.02796 0.06512 0.07021 0.08494 0.10809 28 1PZ -0.00763 0.01557 0.01751 0.04938 -0.00805 29 8 C 1S 0.02798 -0.12917 -0.14397 -0.36945 0.27117 30 1PX 0.01889 -0.05781 -0.04946 -0.08630 0.05894 31 1PY -0.00557 0.02876 0.01935 0.01327 -0.08015 32 1PZ 0.01253 -0.04594 -0.04698 -0.07879 0.02178 33 9 H 1S 0.02077 -0.09667 -0.05224 0.00662 0.17541 34 10 H 1S 0.01824 -0.08181 -0.04335 0.12600 0.07650 35 11 H 1S 0.02572 -0.08306 -0.04977 0.15432 -0.04951 36 12 H 1S 0.04512 -0.06917 -0.06751 0.04977 -0.16005 37 13 H 1S 0.01453 -0.03217 -0.04943 -0.09145 -0.15501 38 14 H 1S 0.00802 -0.04389 -0.04801 -0.13015 0.12839 39 15 S 1S 0.61124 0.09350 0.11894 -0.00069 -0.01378 40 1PX -0.10433 0.14104 -0.14509 0.02200 0.02974 41 1PY 0.13450 0.27113 -0.30300 0.02926 0.03424 42 1PZ -0.12869 -0.01762 -0.14968 0.05177 -0.03981 43 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 44 1D+1 0.02004 -0.00938 0.03632 -0.00884 0.00191 45 1D-1 0.01506 -0.02118 0.04640 -0.00978 -0.00684 46 1D+2 -0.05957 -0.04308 0.01936 -0.00413 -0.00795 47 1D-2 0.05830 0.00220 0.02865 -0.00223 0.00449 48 16 O 1S 0.47364 0.42969 -0.33875 0.05210 0.09467 49 1PX -0.07174 -0.01581 0.00627 0.00253 0.00488 50 1PY -0.25716 -0.15235 0.07580 -0.01188 -0.02035 51 1PZ 0.02073 0.02009 -0.03887 0.01027 -0.00904 52 17 O 1S 0.37407 -0.27266 0.59729 -0.10083 0.01957 53 1PX 0.09378 0.01978 0.13290 -0.02322 -0.05902 54 1PY 0.16064 -0.01285 0.12042 -0.03726 -0.02322 55 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00277 56 18 H 1S 0.01221 -0.03655 -0.05410 -0.13035 -0.11570 57 19 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07421 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S -0.14364 -0.12560 -0.21662 -0.03474 -0.20505 2 1PX 0.04437 -0.13600 0.14307 0.08770 -0.13460 3 1PY -0.15770 0.24424 0.14901 0.02420 0.07232 4 1PZ -0.02114 0.00195 0.22557 0.04795 -0.10411 5 2 C 1S 0.11452 -0.15042 -0.23553 -0.10149 0.18765 6 1PX -0.15805 -0.17232 -0.10627 -0.04906 0.04403 7 1PY 0.10545 0.14093 -0.17732 -0.00789 -0.17910 8 1PZ -0.11541 -0.08516 -0.21667 -0.03612 -0.06259 9 3 C 1S -0.33544 -0.18360 0.25070 0.03585 0.13536 10 1PX -0.05843 0.05460 -0.02293 -0.03256 -0.13182 11 1PY 0.12470 -0.14162 -0.12689 -0.11892 0.20557 12 1PZ -0.05995 0.06650 -0.16670 0.07629 -0.11328 13 4 C 1S -0.24216 0.32341 -0.10589 0.11440 -0.23693 14 1PX 0.09565 0.09889 -0.06962 -0.05349 0.02401 15 1PY 0.02706 -0.08047 -0.00937 -0.05525 0.13172 16 1PZ 0.19828 0.16186 -0.17871 -0.08839 0.07237 17 5 C 1S 0.29882 0.26221 -0.04298 -0.15156 0.21144 18 1PX 0.07635 -0.01630 0.08177 -0.01038 0.11089 19 1PY 0.13502 -0.25074 0.19098 0.00722 0.01534 20 1PZ 0.09296 -0.02087 0.09136 -0.08067 0.13658 21 6 C 1S 0.26474 -0.26038 0.27557 0.04580 -0.13659 22 1PX 0.06634 0.04462 0.12057 0.05997 0.12165 23 1PY -0.15816 -0.10304 0.05351 0.10344 -0.22540 24 1PZ 0.07082 0.06086 0.16305 -0.06818 0.08530 25 7 C 1S -0.31332 0.32630 0.18665 -0.00416 0.24493 26 1PX -0.01845 -0.05546 0.03887 0.02793 -0.09335 27 1PY 0.03379 0.06695 0.13316 0.01895 0.20249 28 1PZ 0.00026 -0.01790 0.10708 0.02073 0.00354 29 8 C 1S 0.37683 0.25402 0.17504 0.10572 -0.22437 30 1PX 0.01631 -0.06095 -0.11015 -0.06735 0.15780 31 1PY -0.00806 0.06973 -0.04461 0.01531 -0.12651 32 1PZ 0.01200 -0.02093 -0.14259 -0.05521 0.09132 33 9 H 1S -0.14880 -0.07830 0.24037 0.01706 0.07497 34 10 H 1S -0.11859 0.19701 -0.04710 0.08135 -0.18727 35 11 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 36 12 H 1S 0.11425 -0.11200 0.24348 0.04733 -0.06644 37 13 H 1S -0.13802 0.15015 0.18451 0.01921 0.16158 38 14 H 1S 0.16670 0.11902 0.18435 0.08555 -0.14791 39 15 S 1S 0.04862 -0.00909 -0.07788 0.48626 0.16513 40 1PX -0.00663 0.04611 0.00322 -0.00170 0.02102 41 1PY -0.02470 -0.02003 0.01871 -0.05944 -0.01556 42 1PZ 0.02896 -0.06762 0.04457 0.06963 -0.00784 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 -0.00059 0.00779 -0.00485 -0.00259 0.00358 45 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00294 -0.01172 -0.00242 0.00999 0.00393 47 1D-2 -0.00062 0.00756 -0.00103 -0.00606 0.00179 48 16 O 1S -0.05662 0.04162 0.08318 -0.46899 -0.14907 49 1PX 0.00088 0.01637 0.00745 -0.04825 -0.00594 50 1PY -0.00394 -0.00394 0.03587 -0.22341 -0.09510 51 1PZ 0.00643 -0.01891 0.01488 0.05229 0.00178 52 17 O 1S -0.05034 0.05064 0.13592 -0.46265 -0.15591 53 1PX 0.06757 0.08123 -0.09714 0.18348 0.01971 54 1PY 0.04205 -0.00055 -0.08565 0.16103 0.08156 55 1PZ -0.00739 -0.02127 -0.03066 0.16085 0.04602 56 18 H 1S -0.12194 0.20296 0.08705 -0.00995 0.20651 57 19 H 1S 0.16066 0.17274 0.08384 0.07091 -0.19841 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.10776 0.00352 -0.20197 0.07728 0.01245 2 1PX 0.01869 -0.20461 -0.02305 -0.15949 0.02566 3 1PY -0.13194 0.01873 -0.13043 -0.00028 0.02378 4 1PZ -0.03497 -0.23210 -0.02448 0.13319 -0.08832 5 2 C 1S -0.10192 -0.05141 0.19263 -0.06042 -0.01378 6 1PX 0.10625 0.03427 -0.17823 -0.09640 0.11208 7 1PY -0.05213 0.28949 0.06604 -0.07542 -0.03538 8 1PZ 0.09406 0.14279 -0.02838 0.15025 0.02907 9 3 C 1S -0.01777 0.08522 -0.12960 0.10492 0.04555 10 1PX 0.14257 0.14221 -0.02159 -0.21239 -0.05811 11 1PY 0.10357 -0.26795 -0.00664 -0.15061 0.01231 12 1PZ 0.22021 -0.05033 0.25292 0.11557 0.01721 13 4 C 1S -0.05134 -0.05319 0.17621 -0.04392 -0.02461 14 1PX -0.00570 -0.04695 -0.10232 -0.22741 -0.02605 15 1PY 0.37514 -0.04648 -0.13196 0.10989 -0.09774 16 1PZ -0.05544 -0.27919 -0.07035 -0.06435 -0.05877 17 5 C 1S -0.02568 0.00244 -0.16635 0.06180 -0.01403 18 1PX -0.13865 0.17854 -0.07042 -0.11001 0.13514 19 1PY 0.20470 0.20151 0.15722 0.16888 -0.05278 20 1PZ -0.27304 0.11674 -0.09431 0.12440 0.11961 21 6 C 1S -0.02497 0.03196 0.19431 -0.00639 -0.01797 22 1PX -0.08836 0.19000 0.13260 -0.20703 0.09508 23 1PY -0.22108 -0.18498 0.05599 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1D 0 -0.01042 -0.01002 0.01307 0.02748 0.01871 44 1D+1 -0.00405 -0.01057 0.00630 0.01263 0.03867 45 1D-1 -0.00604 -0.00946 0.02105 0.01390 0.03306 46 1D+2 0.00444 -0.00745 -0.00371 -0.00861 0.04228 47 1D-2 0.00695 0.00214 0.00769 0.01596 -0.00753 48 16 O 1S 0.06903 -0.03786 0.11002 0.05883 0.29029 49 1PX -0.01218 0.00805 0.06243 0.18294 -0.17780 50 1PY 0.06422 -0.05203 0.11273 0.00600 0.49709 51 1PZ 0.01493 0.06057 -0.03353 -0.25410 -0.10893 52 17 O 1S -0.02522 0.02457 0.01038 -0.07328 -0.25968 53 1PX -0.06848 -0.07646 0.18669 0.42681 0.11795 54 1PY -0.01296 -0.11992 0.01757 0.09831 0.35968 55 1PZ 0.11534 0.05196 -0.02284 -0.17445 0.32359 56 18 H 1S 0.18189 0.14778 0.13351 -0.03743 0.02826 57 19 H 1S 0.17567 0.20010 -0.09400 0.02886 0.04088 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49099 1 1 C 1S 0.00134 -0.01613 0.07046 -0.02135 -0.04278 2 1PX -0.06635 -0.09342 0.05984 0.11397 0.08126 3 1PY 0.30184 0.04389 -0.28467 -0.09289 0.06081 4 1PZ 0.07371 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0.01883 44 1D+1 -0.00696 -0.00168 -0.01657 -0.00020 -0.00072 45 1D-1 0.03849 0.01424 0.04611 0.00329 0.00696 46 1D+2 -0.01770 -0.01381 -0.01104 0.00040 0.02010 47 1D-2 0.04267 0.02789 0.04992 0.00848 0.00593 48 16 O 1S 0.15564 -0.02207 0.11523 0.02899 0.04480 49 1PX 0.18847 0.15507 0.36793 0.03642 0.13892 50 1PY 0.18155 -0.07410 0.10740 0.03684 0.07100 51 1PZ 0.18297 0.09348 0.19441 -0.02589 -0.06797 52 17 O 1S -0.03170 0.06170 0.01910 -0.03925 -0.03518 53 1PX 0.14958 0.02191 0.22521 0.03994 0.08639 54 1PY -0.22460 -0.11554 -0.27613 -0.01805 0.03504 55 1PZ 0.30946 0.03262 0.14435 0.08262 -0.03472 56 18 H 1S -0.17433 -0.02111 0.11520 -0.22606 0.19414 57 19 H 1S -0.16849 0.10078 0.00876 0.27111 0.15717 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43332 -0.42618 1 1 C 1S -0.01102 -0.05923 -0.01305 0.00028 0.02217 2 1PX -0.04346 -0.19105 -0.05754 0.34472 -0.21440 3 1PY -0.04398 0.19136 -0.08733 0.12243 -0.15476 4 1PZ 0.15221 0.04104 0.38584 -0.00616 -0.05705 5 2 C 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838876 Mulliken charges: 1 1 C 0.069608 2 C -0.021885 3 C 0.122733 4 C -0.339787 5 C -0.005676 6 C -0.345786 7 C -0.358036 8 C -0.319834 9 H 0.143175 10 H 0.166727 11 H 0.136610 12 H 0.167772 13 H 0.161016 14 H 0.156598 15 S 1.169940 16 O -0.612422 17 O -0.610826 18 H 0.158951 19 H 0.161124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069608 2 C -0.021885 3 C 0.265908 4 C -0.173060 5 C 0.130934 6 C -0.178015 7 C -0.038069 8 C -0.002112 15 S 1.169940 16 O -0.612422 17 O -0.610826 APT charges: 1 1 C 0.124570 2 C -0.021377 3 C 0.317560 4 C -0.749228 5 C 0.315943 6 C -0.604689 7 C -0.441928 8 C -0.384144 9 H 0.142619 10 H 0.217135 11 H 0.156104 12 H 0.180115 13 H 0.213624 14 H 0.211952 15 S 1.197180 16 O -0.678047 17 O -0.518485 18 H 0.158403 19 H 0.162696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124570 2 C -0.021377 3 C 0.460179 4 C -0.532093 5 C 0.472048 6 C -0.424574 7 C -0.069901 8 C -0.009495 15 S 1.197180 16 O -0.678047 17 O -0.518485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6151 Y= -1.0779 Z= 1.4846 Tot= 1.9350 N-N= 3.495553612635D+02 E-N=-6.274443959130D+02 KE=-3.453930565759D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927415 2 O -1.107202 -1.027371 3 O -1.071313 -0.931042 4 O -1.014357 -1.021958 5 O -0.990061 -1.003303 6 O -0.899029 -0.909160 7 O -0.848102 -0.862473 8 O -0.772129 -0.773510 9 O -0.748546 -0.638205 10 O -0.716590 -0.719274 11 O -0.633579 -0.629357 12 O -0.607324 -0.580550 13 O -0.601195 -0.604336 14 O -0.586719 -0.497720 15 O -0.546537 -0.405675 16 O -0.539333 -0.464966 17 O -0.525071 -0.511737 18 O -0.518669 -0.434601 19 O -0.510345 -0.528871 20 O -0.490994 -0.485154 21 O -0.471884 -0.380331 22 O -0.454012 -0.435163 23 O -0.443491 -0.394819 24 O -0.433316 -0.382196 25 O -0.426176 -0.355344 26 O -0.402676 -0.386084 27 O -0.369122 -0.361201 28 O -0.350105 -0.281344 29 O -0.307685 -0.336493 30 V -0.030772 -0.282001 31 V -0.015045 -0.177747 32 V 0.022355 -0.140863 33 V 0.028392 -0.244969 34 V 0.044688 -0.247385 35 V 0.084180 -0.212021 36 V 0.101591 -0.067992 37 V 0.133932 -0.221188 38 V 0.138729 -0.224527 39 V 0.152068 -0.239700 40 V 0.166329 -0.180799 41 V 0.173049 -0.214218 42 V 0.188406 -0.249070 43 V 0.195931 -0.212935 44 V 0.208025 -0.210087 45 V 0.209864 -0.233988 46 V 0.211688 -0.217185 47 V 0.214686 -0.225431 48 V 0.219734 -0.241870 49 V 0.222775 -0.243514 50 V 0.227002 -0.244668 51 V 0.228411 -0.232244 52 V 0.238939 -0.253141 53 V 0.275056 -0.067949 54 V 0.285041 -0.126674 55 V 0.290440 -0.107165 56 V 0.297724 -0.108783 57 V 0.326604 -0.045366 Total kinetic energy from orbitals=-3.453930565759D+01 Exact polarizability: 93.814 11.168 130.091 19.068 6.240 92.240 Approx polarizability: 69.711 17.870 123.320 17.773 5.522 75.241 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 --- -482.8285 -1.7180 -1.4168 -0.0454 0.0450 0.3929 Low frequencies --- 1.9335 53.3867 97.5626 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8970524 14.0383178 46.6102946 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 -- -482.8285 53.3867 97.5626 Red. masses -- 9.3139 4.0847 6.4760 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8282 0.2384 1.9925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 2 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 3 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 4 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 5 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 6 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 7 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 8 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 9 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 10 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 11 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 12 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 13 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 14 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 15 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 16 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 19 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 4 5 6 A A A Frequencies -- 146.6871 181.2544 222.1800 Red. masses -- 6.8158 10.3156 5.5496 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2181 0.3205 14.8977 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 2 6 0.01 -0.07 0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 3 6 -0.04 -0.09 0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 4 6 0.08 -0.05 0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 5 6 0.12 -0.01 0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 6 6 0.06 -0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 7 6 0.14 0.02 -0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 8 6 0.20 0.00 -0.17 -0.11 0.03 0.06 0.06 0.00 0.04 9 1 -0.12 -0.16 0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 10 1 0.10 -0.04 0.13 0.04 0.12 0.03 0.38 0.06 -0.21 11 1 0.18 0.04 0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 12 1 0.07 0.03 -0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 13 1 0.21 0.07 -0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 14 1 0.24 -0.01 -0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 15 16 -0.14 0.01 -0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 16 8 0.00 0.03 0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 17 8 -0.25 0.14 -0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 18 1 0.16 0.01 -0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 19 1 0.32 0.06 -0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 7 8 9 A A A Frequencies -- 252.8503 296.5326 327.8671 Red. masses -- 4.6270 11.4249 3.0718 Frc consts -- 0.1743 0.5919 0.1946 IR Inten -- 13.9163 40.5941 16.3096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 2 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 5 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 6 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 7 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.20 8 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 9 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 10 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 11 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 12 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 13 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 14 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 15 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 16 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 17 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 18 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.19 0.27 0.37 19 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 10 11 12 A A A Frequencies -- 335.0040 401.4673 427.4315 Red. masses -- 7.2711 2.5834 3.0210 Frc consts -- 0.4808 0.2453 0.3252 IR Inten -- 72.0307 0.0320 2.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 2 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 3 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 4 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 5 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 6 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 7 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 8 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 9 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 10 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 11 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 12 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 13 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 14 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 15 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 16 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 19 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 13 14 15 A A A Frequencies -- 455.3217 490.9943 550.0982 Red. masses -- 2.7432 3.6156 3.3725 Frc consts -- 0.3351 0.5136 0.6013 IR Inten -- 7.1871 3.2498 3.2752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 2 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 5 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 6 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 7 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 8 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 9 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 10 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 11 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 12 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 13 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 14 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 15 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 17 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 18 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 19 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 16 17 18 A A A Frequencies -- 596.8341 603.7220 720.9683 Red. masses -- 1.1844 1.4058 3.5496 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4591 5.3230 5.5971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 2 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 3 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 4 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 5 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 6 6 0.06 0.02 -0.04 0.03 0.05 0.03 -0.02 0.03 0.07 7 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 8 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 9 1 -0.09 -0.02 0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 10 1 0.13 0.02 -0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 11 1 -0.11 0.02 0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 12 1 0.15 0.03 -0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 13 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 14 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 18 1 0.43 0.19 -0.42 0.21 0.07 -0.19 0.03 -0.02 -0.03 19 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 19 20 21 A A A Frequencies -- 779.3212 823.6052 840.7446 Red. masses -- 1.4029 5.1098 2.8440 Frc consts -- 0.5020 2.0422 1.1844 IR Inten -- 112.2386 0.7728 1.6238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 2 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 6 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 7 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 8 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 9 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 10 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 11 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 12 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 13 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 14 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 15 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 16 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 17 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 19 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 22 23 24 A A A Frequencies -- 856.1292 916.8293 947.1520 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6256 2.7878 7.9031 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 0.01 2 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 0.04 0.00 3 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 4 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 5 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 0.02 0.00 0.04 6 6 0.03 0.00 0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 7 6 0.00 0.05 0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 8 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 9 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 10 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 11 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 0.06 0.08 0.06 12 1 0.03 -0.06 0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 13 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 14 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 15 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 16 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 17 8 -0.10 -0.15 -0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 18 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 19 1 0.02 0.01 0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 25 26 27 A A A Frequencies -- 949.8968 980.5356 989.3722 Red. masses -- 1.5537 1.5751 1.5625 Frc consts -- 0.8260 0.8923 0.9011 IR Inten -- 4.4813 2.6704 47.8307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 2 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 3 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 6 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 7 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 8 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 9 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 10 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 11 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 12 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 13 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 14 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 15 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 16 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 19 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 28 29 30 A A A Frequencies -- 1028.5603 1039.6189 1138.6166 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0735 102.9036 7.8812 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 2 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 7 6 -0.11 -0.05 0.11 -0.04 -0.02 0.03 0.01 0.01 0.02 8 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 9 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 10 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 11 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 12 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 13 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 14 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1146.1867 1168.0799 1182.6673 Red. masses -- 1.4809 9.6179 1.0942 Frc consts -- 1.1463 7.7317 0.9017 IR Inten -- 31.9597 180.9374 7.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 2 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 0.03 0.01 3 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 0.01 0.00 0.03 4 6 0.00 -0.02 0.03 0.03 -0.02 0.00 0.01 0.02 0.00 5 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 6 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 0.01 -0.02 0.00 7 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 8 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 9 1 -0.20 0.34 -0.24 0.24 -0.09 -0.03 -0.07 0.20 -0.07 10 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 11 1 0.14 0.45 0.20 0.02 -0.03 0.00 -0.21 -0.62 -0.26 12 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 13 1 0.12 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 14 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 15 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 16 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 17 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 18 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 19 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 34 35 36 A A A Frequencies -- 1243.9548 1305.8646 1328.8540 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6719 15.7664 19.1437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.08 0.03 0.02 0.04 0.06 -0.03 0.05 2 6 0.01 -0.11 -0.06 0.02 0.05 0.04 0.02 -0.08 -0.02 3 6 0.01 0.02 0.04 0.02 -0.09 0.00 0.01 0.01 0.04 4 6 0.00 0.02 0.01 0.02 0.01 0.05 0.01 0.04 0.01 5 6 0.01 0.02 0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 6 6 0.03 0.01 0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 7 6 0.02 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 8 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 0.02 9 1 -0.26 0.55 -0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 10 1 -0.02 0.02 -0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 11 1 0.02 0.04 0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 12 1 0.30 -0.56 0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 13 1 -0.08 0.13 -0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 14 1 0.11 -0.11 0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.08 -0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 19 1 -0.07 -0.02 -0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 37 38 39 A A A Frequencies -- 1344.5218 1371.1353 1433.9735 Red. masses -- 1.3759 2.4255 4.2644 Frc consts -- 1.4654 2.6867 5.1664 IR Inten -- 4.7576 26.3482 10.1277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 2 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 3 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 6 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 7 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 8 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 9 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 10 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 11 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 12 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 13 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 14 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.09 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 19 1 -0.28 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 40 41 42 A A A Frequencies -- 1491.2135 1600.3907 1761.1700 Red. masses -- 9.7063 8.6316 9.9172 Frc consts -- 12.7170 13.0255 18.1236 IR Inten -- 233.3226 50.8405 3.2472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 2 6 0.03 -0.01 0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 3 6 -0.21 0.11 -0.22 -0.16 0.22 -0.26 0.00 -0.02 -0.01 4 6 0.26 0.06 0.51 0.13 -0.21 0.28 0.01 0.00 0.02 5 6 -0.18 -0.41 -0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 6 6 0.00 0.22 0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 7 6 0.01 0.01 0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 8 6 0.02 -0.02 0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 9 1 -0.09 0.15 -0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 10 1 0.07 0.00 -0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 11 1 0.06 -0.01 -0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 12 1 0.07 0.28 -0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 13 1 -0.01 0.05 -0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 14 1 0.00 0.02 -0.01 0.00 0.02 0.02 0.06 0.02 0.07 15 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.07 -0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 19 1 -0.02 -0.03 -0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 43 44 45 A A A Frequencies -- 1767.6192 2723.0382 2728.1423 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0440 4.7818 4.8015 IR Inten -- 3.6893 37.0383 40.8645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 8 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 9 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 10 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 12 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 13 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 14 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 19 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 46 47 48 A A A Frequencies -- 2736.1260 2743.3488 2753.0293 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1844 23.7548 127.2292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 6 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 7 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 10 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 11 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 12 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 13 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 14 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 19 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2771.0384 2779.5090 2788.2666 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3987 220.4971 122.7810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.05 -0.01 8 6 0.01 0.00 0.01 -0.04 0.02 -0.04 0.02 -0.01 0.02 9 1 0.04 0.07 0.11 0.01 0.02 0.04 -0.01 -0.02 -0.03 10 1 -0.05 0.94 -0.03 -0.01 0.13 0.00 0.00 -0.08 0.00 11 1 -0.10 0.10 -0.16 -0.01 0.01 -0.01 0.02 -0.02 0.04 12 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 13 1 0.01 0.01 0.01 0.15 0.18 0.24 0.28 0.35 0.47 14 1 -0.05 -0.07 -0.09 0.28 0.35 0.47 -0.14 -0.18 -0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 -0.01 -0.22 0.16 -0.15 -0.43 0.30 -0.30 19 1 -0.04 0.11 0.01 0.23 -0.54 -0.04 -0.12 0.28 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.230061638.229741926.97622 X 0.99023 -0.11608 0.07728 Y 0.11455 0.99313 0.02389 Z -0.07952 -0.01481 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29536 1.10164 0.93657 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.37 211.05 260.78 319.67 (Kelvin) 363.79 426.64 471.73 482.00 577.62 614.98 655.11 706.43 791.47 858.71 868.62 1037.31 1121.27 1184.98 1209.64 1231.78 1319.11 1362.74 1366.69 1410.77 1423.48 1479.87 1495.78 1638.21 1649.10 1680.60 1701.59 1789.77 1878.85 1911.92 1934.46 1972.76 2063.17 2145.52 2302.60 2533.93 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115992D-43 -43.935573 -101.165395 Total V=0 0.276698D+17 16.442006 37.859118 Vib (Bot) 0.180480D-57 -57.743570 -132.959484 Vib (Bot) 1 0.387087D+01 0.587808 1.353478 Vib (Bot) 2 0.210453D+01 0.323155 0.744091 Vib (Bot) 3 0.138363D+01 0.141020 0.324711 Vib (Bot) 4 0.110763D+01 0.044396 0.102227 Vib (Bot) 5 0.889469D+00 -0.050869 -0.117130 Vib (Bot) 6 0.770839D+00 -0.113036 -0.260276 Vib (Bot) 7 0.642581D+00 -0.192072 -0.442262 Vib (Bot) 8 0.570630D+00 -0.243645 -0.561014 Vib (Bot) 9 0.556018D+00 -0.254911 -0.586954 Vib (Bot) 10 0.443485D+00 -0.353121 -0.813091 Vib (Bot) 11 0.408457D+00 -0.388854 -0.895369 Vib (Bot) 12 0.374998D+00 -0.425971 -0.980836 Vib (Bot) 13 0.337401D+00 -0.471853 -1.086482 Vib (Bot) 14 0.285254D+00 -0.544768 -1.254375 Vib (Bot) 15 0.251001D+00 -0.600325 -1.382300 Vib (Bot) 16 0.246385D+00 -0.608386 -1.400861 Vib (V=0) 0.430535D+03 2.634008 6.065028 Vib (V=0) 1 0.440303D+01 0.643751 1.482292 Vib (V=0) 2 0.266311D+01 0.425389 0.979494 Vib (V=0) 3 0.197120D+01 0.294731 0.678644 Vib (V=0) 4 0.171526D+01 0.234330 0.539564 Vib (V=0) 5 0.152037D+01 0.181949 0.418954 Vib (V=0) 6 0.141880D+01 0.151921 0.349811 Vib (V=0) 7 0.131419D+01 0.118659 0.273223 Vib (V=0) 8 0.125870D+01 0.099921 0.230076 Vib (V=0) 9 0.124777D+01 0.096134 0.221356 Vib (V=0) 10 0.116834D+01 0.067569 0.155584 Vib (V=0) 11 0.114563D+01 0.059044 0.135954 Vib (V=0) 12 0.112500D+01 0.051152 0.117782 Vib (V=0) 13 0.110319D+01 0.042651 0.098207 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057764 Vib (V=0) 16 0.105741D+01 0.024243 0.055822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750729D+06 5.875483 13.528801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003036 0.000002854 -0.000002806 2 6 0.000003120 0.000001190 -0.000006946 3 6 -0.000007768 0.000003620 -0.000007544 4 6 0.000004970 0.000001672 0.000011816 5 6 -0.000005557 -0.000011711 -0.000003741 6 6 -0.000000913 -0.000003090 0.000001832 7 6 0.000000344 -0.000001113 -0.000002410 8 6 -0.000003902 -0.000001717 0.000005880 9 1 -0.000001746 -0.000001792 0.000000167 10 1 -0.000000238 0.000000384 0.000000578 11 1 -0.000000858 0.000000017 0.000000298 12 1 -0.000001869 0.000000289 0.000001175 13 1 0.000000127 0.000000012 0.000000106 14 1 0.000000167 -0.000000042 -0.000000176 15 16 0.000022757 0.000008940 -0.000001026 16 8 -0.000002971 0.000005400 -0.000000481 17 8 -0.000009297 -0.000004754 0.000003345 18 1 0.000000403 -0.000000126 -0.000000368 19 1 0.000000195 -0.000000031 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022757 RMS 0.000004970 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035072 RMS 0.000005596 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 --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05445 0.07219 0.07904 0.08497 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15125 0.16088 Eigenvalues --- 0.18493 0.22379 0.25907 0.26450 0.26827 Eigenvalues --- 0.26896 0.27043 0.27599 0.27924 0.28068 Eigenvalues --- 0.28524 0.36632 0.37091 0.39172 0.44804 Eigenvalues --- 0.50193 0.53860 0.62496 0.75611 0.76645 Eigenvalues --- 0.81680 Eigenvectors required to have negative eigenvalues: R8 R19 D5 D36 R9 1 -0.76462 0.23249 -0.18912 0.18352 -0.16936 D38 R6 R11 D23 D7 1 0.16463 0.16223 0.15556 -0.15016 -0.14114 Angle between quadratic step and forces= 78.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064148 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R3 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R6 2.63212 0.00001 0.00000 0.00002 0.00002 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62429 0.00001 0.00000 -0.00004 -0.00004 3.62425 R9 2.66456 -0.00001 0.00000 -0.00002 -0.00002 2.66454 R10 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78076 0.00002 0.00000 0.00003 0.00003 2.78079 A1 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A2 2.15280 0.00000 0.00000 -0.00003 -0.00003 2.15277 A3 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A4 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A5 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A6 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A7 2.08654 0.00000 0.00000 -0.00008 -0.00008 2.08647 A8 2.04576 0.00000 0.00000 0.00003 0.00003 2.04579 A9 1.63224 -0.00001 0.00000 0.00012 0.00012 1.63235 A10 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A11 1.67342 0.00001 0.00000 -0.00002 -0.00002 1.67340 A12 1.66839 0.00000 0.00000 0.00002 0.00002 1.66841 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A15 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A16 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A17 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A18 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A19 2.08791 0.00000 0.00000 0.00007 0.00007 2.08798 A20 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A21 2.10215 0.00000 0.00000 -0.00002 -0.00002 2.10212 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 -0.00001 0.00000 -0.00005 -0.00005 2.28108 A29 2.09565 0.00004 0.00000 0.00018 0.00018 2.09583 D1 -0.01214 -0.00001 0.00000 -0.00080 -0.00080 -0.01294 D2 3.11710 -0.00001 0.00000 -0.00108 -0.00108 3.11602 D3 -3.13761 0.00000 0.00000 -0.00087 -0.00087 -3.13848 D4 -0.00838 0.00000 0.00000 -0.00114 -0.00114 -0.00952 D5 -0.47686 0.00000 0.00000 0.00061 0.00061 -0.47625 D6 3.03982 0.00000 0.00000 0.00053 0.00053 3.04035 D7 2.64896 0.00000 0.00000 0.00067 0.00067 2.64963 D8 -0.11754 0.00000 0.00000 0.00059 0.00059 -0.11695 D9 -3.13875 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D10 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 D11 0.01993 0.00000 0.00000 -0.00007 -0.00007 0.01985 D12 -3.13196 0.00000 0.00000 -0.00012 -0.00012 -3.13208 D13 0.51136 0.00000 0.00000 0.00059 0.00059 0.51195 D14 -2.92557 0.00000 0.00000 0.00047 0.00047 -2.92510 D15 -1.21289 -0.00001 0.00000 0.00055 0.00055 -1.21234 D16 -2.61833 0.00000 0.00000 0.00085 0.00085 -2.61748 D17 0.22792 0.00000 0.00000 0.00073 0.00073 0.22865 D18 1.94060 0.00000 0.00000 0.00082 0.00082 1.94142 D19 3.13329 0.00000 0.00000 0.00007 0.00007 3.13336 D20 -0.00621 0.00000 0.00000 0.00009 0.00009 -0.00612 D21 -0.02131 0.00000 0.00000 -0.00021 -0.00021 -0.02153 D22 3.12238 0.00000 0.00000 -0.00020 -0.00020 3.12218 D23 -0.53172 0.00000 0.00000 -0.00010 -0.00010 -0.53181 D24 2.77190 0.00000 0.00000 -0.00012 -0.00012 2.77177 D25 2.91655 0.00000 0.00000 0.00002 0.00002 2.91657 D26 -0.06303 0.00000 0.00000 0.00000 0.00000 -0.06303 D27 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D28 -1.81079 0.00000 0.00000 -0.00001 -0.00001 -1.81080 D29 0.97758 0.00000 0.00000 -0.00007 -0.00007 0.97750 D30 -1.12036 -0.00001 0.00000 -0.00001 -0.00001 -1.12037 D31 3.03358 0.00000 0.00000 -0.00003 -0.00003 3.03355 D32 0.02246 0.00000 0.00000 -0.00013 -0.00013 0.02233 D33 -2.99117 0.00000 0.00000 -0.00015 -0.00015 -2.99131 D34 3.00294 0.00000 0.00000 -0.00010 -0.00010 3.00284 D35 -0.01068 0.00000 0.00000 -0.00012 -0.00012 -0.01080 D36 0.49168 0.00000 0.00000 -0.00012 -0.00012 0.49156 D37 -3.04091 0.00000 0.00000 -0.00004 -0.00004 -3.04095 D38 -2.77934 0.00000 0.00000 -0.00010 -0.00010 -2.77944 D39 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D40 -1.84514 0.00001 0.00000 0.00019 0.00019 -1.84495 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-1.507721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,17) 1.9179 -DE/DX = 0.0 ! ! R9 R(4,5) 1.41 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,13) 1.08 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0796 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(8,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2462 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.3462 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4011 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1693 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.1192 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5502 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.2137 -DE/DX = 0.0 ! ! A9 A(2,3,17) 93.5204 -DE/DX = 0.0 ! ! A10 A(4,3,9) 120.9704 -DE/DX = 0.0 ! ! A11 A(4,3,17) 95.8797 -DE/DX = 0.0 ! ! A12 A(9,3,17) 95.5915 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.9562 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.961 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.4214 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7073 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.3791 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.5012 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6285 -DE/DX = 0.0 ! ! A20 A(1,6,12) 116.2536 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.4441 -DE/DX = 0.0 ! ! A22 A(1,7,13) 123.2968 -DE/DX = 0.0 ! ! A23 A(1,7,18) 123.6918 -DE/DX = 0.0 ! ! A24 A(13,7,18) 113.0091 -DE/DX = 0.0 ! ! A25 A(2,8,14) 123.5073 -DE/DX = 0.0 ! ! A26 A(2,8,19) 123.4156 -DE/DX = 0.0 ! ! A27 A(14,8,19) 113.0771 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.699 -DE/DX = 0.0 ! ! A29 A(3,17,15) 120.0721 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6955 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.5964 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.7721 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4802 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -27.3221 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 174.169 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 151.7742 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -6.7348 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -179.8369 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -0.4268 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 1.1417 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) -179.4483 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 29.2991 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -167.6228 -DE/DX = 0.0 ! ! D15 D(1,2,3,17) -69.4935 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -150.0192 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) 13.059 -DE/DX = 0.0 ! ! D18 D(8,2,3,17) 111.1882 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) 179.5241 -DE/DX = 0.0 ! ! D20 D(1,2,8,19) -0.3556 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) -1.2212 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) 178.8991 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -30.4651 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 158.8179 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 167.1058 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -3.6111 -DE/DX = 0.0 ! ! D27 D(17,3,4,5) 66.9665 -DE/DX = 0.0 ! ! D28 D(17,3,4,10) -103.7505 -DE/DX = 0.0 ! ! D29 D(2,3,17,15) 56.0111 -DE/DX = 0.0 ! ! D30 D(4,3,17,15) -64.192 -DE/DX = 0.0 ! ! D31 D(9,3,17,15) 173.8112 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 1.2867 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -171.3812 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) 172.0559 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -0.612 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.171 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) -174.2314 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -159.2447 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -1.6472 -DE/DX = 0.0 ! ! D40 D(16,15,17,3) -105.7185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C8H8O2S1|EM2815|13-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.5546962596,1.7810751913,-0.0073427436|C,- 2.2358581764,1.0285362752,-1.0939840657|C,-1.8045069657,-0.3866624425, -1.2501021307|C,-1.3471807721,-1.0919173863,-0.1394591489|C,-0.6989401 307,-0.3680220108,0.8822659879|C,-0.560508078,1.0076103299,0.768545451 9|C,-1.8202701268,3.064228603,0.2794981612|C,-3.1840324847,1.546312169 8,-1.886725134|H,-2.1213017095,-0.9081825765,-2.155363674|H,-1.3499127 385,-2.1762856324,-0.1272463031|H,-0.2078809771,-0.9086253751,1.691975 9297|H,0.0192008991,1.5672051196,1.5032964888|H,-1.3232042113,3.610811 5703,1.0673096599|H,-3.6674797532,0.9923600236,-2.6786615934|S,0.80590 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:39:37 2018.